property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1055656732351898704133426 | 10556567323518987041334264127267834937143464663553564713802043549375016831427161352899928125544431187082051479202116702817012173573169782379123387772477111 | 2025-04-16T21:35:56 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.303013 | [
[
0.00063045,
0.00245775,
-0.00104719
],
[
-1.39474331,
-0.7164828,
0.48586136
],
[
0.00020228,
0.00013244,
-0.00106054
],
[
-0.00359211,
-0.00095929,
0.00041449
],
[
0.08557333,
-0.00601897,
-0.01270595
],
[
1.87127988,
1.99326... | [] | null | null | null | null | null | null | 2.761278 | 0.27131 | null | CO_1022547049658869527612638 | 102254704965886952761263880876527118075403731489281233307357328712816722637594424366606581802792553460167320522005277940624270833221967949749973528271577 | 10724413740630699958542457860448602100315134996369363462879685254881408788666289664292673624518094536491110707212275502801670736031854054097553037327822540 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.74377334,
0.98130304,
-1.34824352
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77575247,
1.88400724,
-1.65514302
],
[
1.83611658,
-0.06786324,
-1.61121866
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1498"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5151/MD_6964339381581184810285151.json | null | {"dihedrals": [171.0, 180.0, 293.0], "hash": "6964339381581184810285151004210457901514471181500991114872220128196814846855106884118202763220062297319225728240896675807419582640638404541393117749352544", "id": "MD_6964339381581184810285151"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1054518114637718301646669 | 10545181146377183016466690331187031625365038953246429628973677752197324838581479879103858976426572973629183344469793270946922582919197590127677751709923209 | 2025-04-16T17:13:46 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.17692 | [
[
0.00107128,
0.00056183,
-0.00116895
],
[
-1.6597614,
-0.95269057,
-0.38412945
],
[
-0.0000255,
0.00042567,
-0.00044544
],
[
-0.00057976,
-0.00171822,
0.00069494
],
[
0.45669482,
0.21082998,
0.33946902
],
[
1.62691356,
2.187665... | [] | null | null | null | null | null | null | 2.746399 | 0.312312 | null | CO_2855148341565169893626502 | 2855148341565169893626502597676300119445067491518743779336299983109015861707966371831717925068804700027188326414054948130450265035457585792582385207634070 | 11028754532323714948779175854184498637412384525336984752368423207210829345814331159646856928545107066647114450064160714147195909118214668274836605204090390 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.66579388,
1.82719069,
0.10559432
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68796705,
2.60289317,
-0.46060788
],
[
1.67663422,
1.51765228,
1.14681987
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_276"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6952/MD_6211930161127132443276952.json | null | {"dihedrals": [75.0, 180.0, 161.0], "hash": "6211930161127132443276952916124598605412973169516801918737534301130072369573475887020765947279978036350011156879772421199363126261653000327512662647287070", "id": "MD_6211930161127132443276952"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1053919958175720181366355 | 10539199581757201813663552040913698641790455050827609273322990492484844557910277601907279726606706798074706740731564125337093283605161984632029120166214090 | 2025-04-16T20:10:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.247415 | [
[
0.00065537,
0.00319886,
0.00015495
],
[
-1.15949278,
-0.7094498,
0.72499809
],
[
-0.00024909,
0.00118063,
-0.00161051
],
[
-0.00365913,
0.00047083,
0.00002714
],
[
-0.03529253,
0.05490195,
-0.16441277
],
[
2.00886852,
1.849733... | [] | null | null | null | null | null | null | 2.791145 | 0.252703 | null | CO_4265788661697866465058143 | 4265788661697866465058143969631411837734601854674313998587141651781149381775607831565646328949384368621204493360244230215508757787997321765049432097271387 | 28923751506908203040283565817197673835108554195152626530554142615116516621526996797642572717224397330130850148264647665430975068704681743572063512580187 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.35423554,
1.2933101,
-1.8645313
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.46047634,
2.12947324,
-2.08051916
],
[
1.08705163,
0.53300982,
-2.59226745
],
[
1.02494961,
2.45207671,
0.22383286
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1979"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8543/MD_5766043641938570263748543.json | null | {"dihedrals": [211.0, 180.0, 179.0], "hash": "5766043641938570263748543094599609784028614969740487889118901330798480867125166655300029710436612982167189805755367276942233950591297525382898647679872608", "id": "MD_5766043641938570263748543"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1055902781204973712913194 | 10559027812049737129131946487041839223421712561007480872473294255673957210607677856905501560310608043966770330755376328240571704097373159747353932079419588 | 2025-04-16T18:11:21 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.214163 | [
[
0.00047748,
0.00150573,
-0.00071497
],
[
-1.55089947,
-0.46086172,
0.10225219
],
[
0.00061223,
0.00068174,
0.00104574
],
[
-0.00124518,
-0.00211107,
-0.00023315
],
[
0.25186403,
-0.12276957,
0.12763937
],
[
1.95064968,
1.80885... | [] | null | null | null | null | null | null | 2.66047 | 0.256195 | null | CO_1166665464117998030426073 | 11666654641179980304260735712171965727414937435471695712678956989376758950977102253019835776882481529421391100455125081761386855441964068083297581565657550 | 2775862897019757567667186594609352172158778043190158142006869902186716071422715319634831446333717337482243510449940395102432086639948418258607812063080714 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.92888361,
1.18591581,
-0.38305714
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92255774,
2.05510349,
-0.85524836
],
[
2.1712154,
0.31902752,
0.22643385
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_830"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4507/MD_2990170969273308795464507.json | null | {"dihedrals": [119.0, 180.0, 185.0], "hash": "2990170969273308795464507992934286793568413509568538310485351211040567885965877628760588615317400439924768813767722936976458423093424660800628015074019884", "id": "MD_2990170969273308795464507"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4584465564488649135122262 | 4584465564488649135122262805005066693942424681179047878172963680504129799595804872447477878881647628829207354372446282938559324840601838156999337763202559 | 2025-04-16T16:03:20 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,660.933392 | [
[
0.00180793,
-0.00011539,
-0.00130033
],
[
-1.69696185,
-1.16137669,
-0.50434638
],
[
0.00015013,
-0.00046097,
0.00015586
],
[
0.0003417,
-0.00378237,
0.00065774
],
[
0.54897792,
0.38774779,
0.47896908
],
[
1.62192568,
2.259094... | [] | null | null | null | null | null | null | 2.781358 | 0.388585 | null | CO_2606199027739313878402095 | 2606199027739313878402095823941973035416337397675251465564594200549835908181381470130050052215054024272907367608155994612020113186230614618284861775571141 | 143617805082431199451582570527853846827158692359919617066965169621409154808107334657694323506484939698540090861146852796325600615321509485691082629787695 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.53970292,
2.0324095,
0.13927017
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57685858,
2.7760491,
-0.44210671
],
[
1.44412335,
1.90072433,
1.21301364
],
[
0.72709692,
1.64658119,
-2.11182272
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_131"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8722/MD_7157913297330572062238722.json | null | {"dihedrals": [63.0, 180.0, 191.0], "hash": "7157913297330572062238722303909049863694494309595337074740677118590085987234371686820906059806224745235024739039783734237317664635369314770442094613287344", "id": "MD_7157913297330572062238722"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4588994798366690586981930 | 4588994798366690586981930454158656283996970775147074862036874334654829594020701368509825946563033708562056641265366311221799217656348664943088004987840773 | 2025-04-16T21:57:13 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.228001 | [
[
0.00048527,
0.0012161,
-0.00123196
],
[
-1.57921205,
-0.48910742,
0.04968556
],
[
0.00137542,
0.00014659,
0.00002505
],
[
-0.00202924,
-0.00203693,
-0.00058735
],
[
0.29311618,
-0.10743495,
0.15801004
],
[
1.62089673,
1.971954... | [] | null | null | null | null | null | null | 2.571407 | 0.274425 | null | CO_7110958237947308004675805 | 7110958237947308004675805388204846637740914478441718875134734797335569674146745708971152193562318973818752011449780811495182182837272790023666396447949999 | 103026706252902356459080441306804577976612967427772949073481939274069072367105426327616841348956857247660509398499186102465165412638050352439682161505819 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.9202462,
1.23303978,
-0.31912862
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91373993,
2.0982669,
-0.79920782
],
[
2.15430618,
0.40611078,
0.34662396
],
[
0.32400203,
2.55554552,
-1.56481238
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_792"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0928/MD_4674820319089415142370928.json | null | {"dihedrals": [115.0, 180.0, 257.0], "hash": "4674820319089415142370928000592403669167931139284581277659460585757869403129887840642458907267767422017239289964108036263897524935681685206241793456181986", "id": "MD_4674820319089415142370928"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4588152634726393739313999 | 4588152634726393739313999403961696540363864941772347052978067023379098003590618304112952418853576973341574753136955143049452481436964317246560141684933283 | 2025-04-16T17:08:55 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.221853 | [
[
0.00083925,
0.00238213,
0.00078402
],
[
-1.04367956,
-0.72761395,
0.85830756
],
[
0.00032008,
0.00111633,
-0.00103112
],
[
-0.0029926,
-0.00017132,
0.00128875
],
[
-0.07332177,
0.0976006,
-0.21723243
],
[
1.47915289,
2.0190411... | [] | null | null | null | null | null | null | 2.540654 | 0.266003 | null | CO_8214636636637799915438716 | 8214636636637799915438716911884696547994831797171274703019632246410277511146408945458317259214895459233284732210700546038935522013151087728694344779225589 | 11417251135675019692551880420384866831330067597868768977343462497298358468951417981627685090256249305470015988376281542748648593617851151970201816725052987 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.05168422,
1.65779191,
-2.00335477
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.20218073,
2.43303472,
-2.20654962
],
[
0.50820427,
1.2229931,
-2.83829786
],
[
1.3439411,
2.04202003,
0.36457347
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7904/MD_1197706742325684202287904.json | null | {"dihedrals": [235.0, 180.0, 41.0], "hash": "11977067423256842022879047846792307231868310497727900562310370564307281457720643120090159954142741707771549431845692079008450290197496044215970677481306669", "id": "MD_1197706742325684202287904"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4596891220948467142656043 | 4596891220948467142656043609345298653935033137017673233646896395269327015190558977704786580057067245942394988149899545742952390428943116853622420676829096 | 2025-04-16T21:23:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.261518 | [
[
0.00084917,
0.00338735,
0.00049101
],
[
-1.12812734,
-0.68903986,
0.69769939
],
[
0.00015379,
0.0014674,
-0.00177522
],
[
-0.00394935,
0.00057369,
0.00117449
],
[
-0.05652022,
0.07499449,
-0.13769944
],
[
1.7728942,
1.94807186... | [] | null | null | null | null | null | null | 2.664695 | 0.25629 | null | CO_1214342688485318896978258 | 12143426884853188969782582670095953795834737639441484058072276241723661757780996190790262594518587179146820113758975293231156458728653827186287209955714285 | 12990884197145733265203110438092859947986990160594219705973377043590371475074419052220408350140856987094052253940052281075410037545805563405114245700509467 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.30555726,
1.34726021,
-1.90068184
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.41937797,
2.17403625,
-2.11243128
],
[
0.99453009,
0.63508516,
-2.65930215
],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2036"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6719/MD_4713846148749256440856719.json | null | {"dihedrals": [215.0, 180.0, 221.0], "hash": "471384614874925644085671916126430334249086039365090048702294530079684851488723729113879850782659406049977566449224689862455314582429711143511091134046773", "id": "MD_4713846148749256440856719"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1056706295973476672739309 | 10567062959734766727393094380734375993359161532580198732100682405363770710586156475834177164598627368889959522978295469470204794189823425470316829797460545 | 2025-04-16T17:42:42 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.236011 | [
[
0.00040822,
0.0032858,
0.00030291
],
[
-1.09354067,
-0.68537212,
0.78228056
],
[
-0.00057316,
0.00178612,
-0.00141399
],
[
-0.00385027,
0.00053481,
0.00048783
],
[
-0.06118973,
0.06639761,
-0.18544077
],
[
1.82869761,
1.885701... | [] | null | null | null | null | null | null | 2.682141 | 0.251518 | null | CO_1149168956071606985756201 | 11491689560716069857562013012408488704601003477667927005769120556425367377241511865596767739569650488844610938074819735274397122509806202686555530358627385 | 5953361084512839764446337860228027406650285300237181421269437476911560555254479690593308276636511364549726997961163203415629632406798992914000754275701367 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.20086959,
1.46663945,
-1.9598192
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.33017564,
2.2725836,
-2.16532789
],
[
0.79336239,
0.8623263,
-2.76541591
],
[
1.18666694,
2.25773329,
0.32029907
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2131"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0306/MD_6730713494965511721720306.json | null | {"dihedrals": [223.0, 180.0, 191.0], "hash": "6730713494965511721720306568607918612994644385312349216819438241156040624726264431658078594530033099989587243980034239362151687883182205686905626571859294", "id": "MD_6730713494965511721720306"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1057158625657417965657174 | 10571586256574179656571747380700427437227847750501821163915085064364616241604265733948384190558463478982294163093181318064322653103098821484462160053963966 | 2025-04-16T18:08:07 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.292252 | [
[
0.00056278,
0.00243717,
-0.00077559
],
[
-1.3961894,
-0.67388051,
0.46363632
],
[
0.00068565,
0.00032878,
-0.00059558
],
[
-0.00343664,
-0.00089252,
0.00063569
],
[
0.10119665,
-0.03053049,
-0.00354676
],
[
2.00464535,
1.93236... | [] | null | null | null | null | null | null | 2.832494 | 0.263003 | null | CO_2535261667934051670145498 | 253526166793405167014549808993102103363228627951768525294439741830484945512889399114905160463761363709679407456747035696218032219832896457939751347680199 | 12165097376894075058976202282850769286096263289224674815721800703799823511811476330519458365402783430162161362043492198005767750345169263103703611297812748 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.77344225,
0.97079819,
-1.2841033
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79826442,
1.876349,
-1.60473003
],
[
1.89350966,
-0.08866995,
-1.48784788
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1424"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4554/MD_2144904581265975413814554.json | null | {"dihedrals": [167.0, 180.0, 149.0], "hash": "2144904581265975413814554317388031921270657725487682973822393319049353081680697505925679359353012387100060819525233178785270653208500798227957610457146363", "id": "MD_2144904581265975413814554"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1017599293812188195819425 | 10175992938121881958194256018098677598616028689420343781006682724585343508409919629746002482890512341252575220597863903700394876011246668391052771081370608 | 2025-04-16T21:57:13 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.247494 | [
[
0.000719,
0.00296008,
0.00040019
],
[
-1.15225346,
-0.74650936,
0.71931679
],
[
0.00003798,
0.00147767,
-0.00204025
],
[
-0.00391447,
0.00011018,
0.00138437
],
[
-0.03356739,
0.07769777,
-0.13166119
],
[
1.70580243,
1.99098263... | [] | null | null | null | null | null | null | 2.643513 | 0.262685 | null | CO_4881040804920037005798001 | 4881040804920037005798001230262924175271491824267099781542511542199006408359043733343404184121293381207884654355448471369877935453673790400464577181074038 | 8740289527000585092653751962013314155943963254167782148375023517704328664555644344037390943943177851894535784110548067919857217638565063465968113922577098 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.35787853,
1.29030065,
-1.86179521
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.46581154,
2.12497121,
-2.07684233
],
[
1.09279461,
0.52845921,
-2.58877934
],
[
1.02494961,
2.45207671,
0.22383286
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1967"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2761/MD_2352751269150616919162761.json | null | {"dihedrals": [211.0, 180.0, 107.0], "hash": "2352751269150616919162761357085159795944216044423036104444781308842825304969477820615739320302996793523216569090003818280143037771524063736304910371753424", "id": "MD_2352751269150616919162761"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4594368472706890130778060 | 4594368472706890130778060072260741560833562680767116508066686710342612319052864914028115763756571046229613618127055061906058720480451474629427331374579197 | 2025-04-16T15:43:48 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.187956 | [
[
0.00108958,
0.00036362,
-0.00173083
],
[
-1.67595673,
-0.89758435,
-0.35750068
],
[
0.00084159,
0.00002771,
0.00012956
],
[
-0.00077167,
-0.00259259,
0.0003544
],
[
0.45746914,
0.1680497,
0.32584822
],
[
1.43855999,
2.23054671... | [] | null | null | null | null | null | null | 2.7204 | 0.321558 | null | CO_4125315985513962551207826 | 412531598551396255120782674371021553006690884019234768724599789900262392960699041523176849684092185469180319474907637882848075760480112888310756465845637 | 5555127244153499671729601387561471551658745296776920359037822223029553525223326332290647716930796428074212467597718012127472660789094198199711565377829642 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.70295204,
1.76224336,
0.08339463
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.71936575,
2.55018938,
-0.47651431
],
[
1.74487588,
1.39655891,
1.10553216
],
[
0.5518475,
1.95283294,
-2.03895351
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_347"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7099/MD_6077199719785671693657099.json | null | {"dihedrals": [79.0, 180.0, 287.0], "hash": "6077199719785671693657099575542979749427745217469671390663768074164678540533930009947387440383440194429813327620631143747713414271258028522759568142148030", "id": "MD_6077199719785671693657099"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4619244564059091986209596 | 4619244564059091986209596357314564597157642879589776552435946725452496460912050054338329392996894569624890138888480592578979740141333110775983420945319422 | 2025-04-16T17:42:42 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.269512 | [
[
0.00071791,
0.00256055,
-0.00034888
],
[
-1.424852,
-0.56389153,
0.33595896
],
[
0.00107578,
-0.00001709,
0.0005205
],
[
-0.00258189,
-0.00055028,
0.0011712
],
[
0.15998763,
-0.07206808,
0.0449969
],
[
1.93950167,
1.92360875,
... | [] | null | null | null | null | null | null | 2.75116 | 0.264437 | null | CO_6231696069333858025000308 | 6231696069333858025000308894287153675399452394162912573039527464087540907500214326807905975492795502903392672017209722564007496361198150207854578831394753 | 11410316161832334356628311271364350911339436767172099491084496024958863480724250026831971488912233073755573618422829146413778658474316892584162154540102696 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.876273,
0.96979204,
-0.99334387
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88070403,
1.87708872,
-1.36539338
],
[
2.08898143,
-0.09320185,
-0.93153233
],
[
0.38683335,
2.85773845,
-0.8267626
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1236"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5807/MD_1257067623086021299425807.json | null | {"dihedrals": [151.0, 180.0, 221.0], "hash": "12570676230860212994258070635732867906631318981245351576864256233459936622575280044861326625530843284116288865974732363973245697163080423693111611039092946", "id": "MD_1257067623086021299425807"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4606825483348272409835471 | 4606825483348272409835471029754715287787308527507960122221190811544773618469239738004598944746933492790733302251507532205570580575287311838656479288437149 | 2025-04-16T17:23:23 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.245464 | [
[
0.00056998,
0.00131478,
-0.00117843
],
[
-1.6261177,
-0.6666313,
-0.18892715
],
[
0.00031323,
0.001209,
0.00042067
],
[
-0.00117172,
-0.00187162,
0.00058662
],
[
0.34295508,
0.00225848,
0.21011577
],
[
1.75386169,
1.98754056,
... | [] | null | null | null | null | null | null | 2.671974 | 0.269864 | null | CO_3749391005279750700197811 | 3749391005279750700197811900009606213645198859067788569099952680849204703043793253841604423973283035799381184141310307256816742431971879004711325907964158 | 6493175102511052814321670994794681091985972871658938008473974154958896633928719727818262833688219414765216710509291259078956533234276313592580527022204748 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.82917094,
1.49847733,
-0.05436267
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83469517,
2.31861151,
-0.58623665
],
[
1.97796505,
0.90728495,
0.84538818
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_527"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3869/MD_1005919913266625814683869.json | null | {"dihedrals": [95.0, 180.0, 167.0], "hash": "10059199132666258146838691752922955626687650025026768550639271644500230644884849150301065809140531067982585454125549865233294616261024803473192897743582755", "id": "MD_1005919913266625814683869"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4615693599821920367557946 | 4615693599821920367557946585059722944992718922240806864323010586478383581539508737256043076276584695136780901563761655078936488971964502057322710090884869 | 2025-04-16T20:58:52 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.218053 | [
[
0.00033827,
0.00130584,
-0.00099066
],
[
-1.62451398,
-0.5337524,
-0.06301295
],
[
0.00074604,
0.00106437,
0.00047565
],
[
-0.00137482,
-0.00141274,
-0.00026977
],
[
0.31749606,
-0.07574378,
0.17852479
],
[
1.88334578,
1.88031... | [] | null | null | null | null | null | null | 2.673519 | 0.271837 | null | CO_8371877822873168152674338 | 8371877822873168152674338631914034795180904169778864679071671334566806408501601012080577841681588418441546446847347808658976933811186138075579205345931847 | 10556828561269867298642040221783031883072086703295672421658011157529293045035842534942911612183740970081135477436772230667055181434775155396035497968131481 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.89231684,
1.32937498,
-0.2019962
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88976884,
2.17624874,
-0.70589634
],
[
2.0980413,
0.58998563,
0.56783493
],
[
0.3509437,
2.44075903,
-1.70159688
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_652"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7652/MD_8583916419491211170517652.json | null | {"dihedrals": [107.0, 180.0, 17.0], "hash": "8583916419491211170517652681493133099176151954905158423018769003374143468905247590944492118916456896200398286784116637137112672866698426511717139810364226", "id": "MD_8583916419491211170517652"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018985292389697938172602 | 10189852923896979381726029660075244323349991105596379826308873266794686673181220118821867787800708754654972793095993520194656214993185152704924402983206966 | 2025-04-16T16:46:17 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.247716 | [
[
0.00068516,
0.00094341,
-0.00120001
],
[
-1.63439929,
-0.71362449,
-0.22757414
],
[
0.00038233,
0.00082262,
0.00007662
],
[
-0.00085064,
-0.00183048,
0.00051333
],
[
0.36216029,
0.03842304,
0.2297953
],
[
1.70451844,
2.0364671... | [] | null | null | null | null | null | null | 2.683014 | 0.275193 | null | CO_9441984371983998068180389 | 9441984371983998068180389405594846189532707351211865351956510824234021773180950193906478925744836536450160043550898040573340608762784437588049493985997417 | 12078605302160427173949801875639897893137069724914620868630883726463837612225227975896782509306886652772755148477264852048694681890846579510048814743549149 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.80149734,
1.56197937,
-0.01208003
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.80944322,
2.37465468,
-0.55100482
],
[
1.92660031,
1.02470856,
0.92423632
],
[
0.44688747,
2.17443659,
-1.92448602
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_476"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0603/MD_8363898563450754485520603.json | null | {"dihedrals": [91.0, 180.0, 161.0], "hash": "8363898563450754485520603857603466198979857094839689646083046625787109419384764319427416559541046951801464235112546902295883197795610989478061639604611490", "id": "MD_8363898563450754485520603"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1059107554535337321802042 | 105910755453533732180204262960591226783464646136817775457452263835994521583509793107277057529268488579930210511090535912488687099417610201978809363846283 | 2025-04-16T18:59:47 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.248185 | [
[
0.00091623,
0.00346746,
0.00038801
],
[
-1.12907826,
-0.70842361,
0.69839176
],
[
0.00007868,
0.00114828,
-0.00183773
],
[
-0.00483651,
0.00066291,
0.00085154
],
[
-0.05615827,
0.08620659,
-0.13297907
],
[
1.6697173,
1.9867975... | [] | null | null | null | null | null | null | 2.618635 | 0.268603 | null | CO_4508810672038054498046483 | 450881067203805449804648309195041713620437456985484641309742682430561252244568473984767845129523930639555885388486861164352883739115598960086398938954163 | 11697932669323869696531940448630290881627604383875084621809027756558165590320700512044694332599882172711771673395846367839568809282490439120796081410515530 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.30692049,
1.34619968,
-1.89976399
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.42035685,
2.1736281,
-2.11181543
],
[
0.99712776,
0.63289766,
-2.65784455
],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2010"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6509/MD_1190310564543342525066509.json | null | {"dihedrals": [215.0, 180.0, 65.0], "hash": "11903105645433425250665095176617022046425939513674211183081052535180469180184792980928688005086409477421568912527616578516924040323289820866712712166652951", "id": "MD_1190310564543342525066509"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1059578222975722139577353 | 10595782229757221395773535153043487400066231648425058067409689861690270641030959726791940578386393771167596084287942436373723853523738449733315501934238179 | 2025-04-16T20:58:52 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.238566 | [
[
0.00053108,
0.00331769,
0.00026937
],
[
-1.11426142,
-0.68684328,
0.75982972
],
[
-0.00054306,
0.00170288,
-0.00147451
],
[
-0.00374328,
0.00063988,
0.00022157
],
[
-0.05253694,
0.06159453,
-0.17811258
],
[
1.90489014,
1.86711... | [] | null | null | null | null | null | null | 2.726651 | 0.250943 | null | CO_6335470978319796500421479 | 6335470978319796500421479254851179224010961821822401547451517996990090576701204984459509449421922585408579608309715049987753023882151793321561257928599406 | 9668583494456393651177573153752134047631328623584595705911091377041299877882728390007676806866777096984868419990459688353261491328388855877846646458484261 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.25214354,
1.40651646,
-1.93362014
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.37385375,
2.22283917,
-2.14154176
],
[
0.89158417,
0.74845371,
-2.71892983
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2080"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4570/MD_9798108493476328561614570.json | null | {"dihedrals": [219.0, 180.0, 185.0], "hash": "9798108493476328561614570285840211876150244353269816494395936949111973035198809434815018144748170119535909729998160406641388601966448080460353009919550986", "id": "MD_9798108493476328561614570"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018392738521347348966956 | 10183927385213473489669565095328825062762624986100646006815429521357346669512870089526444727300124409047658060693084562787744697750459471853357907247052299 | 2025-04-16T21:44:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.245727 | [
[
0.00055649,
0.00091502,
-0.00132935
],
[
-1.53172982,
-0.47619672,
0.08953791
],
[
0.00076102,
0.00049777,
-0.00033491
],
[
-0.00156053,
-0.0024245,
-0.00135148
],
[
0.24126786,
-0.10366937,
0.13379158
],
[
1.73371704,
1.92768... | [] | null | null | null | null | null | null | 2.599882 | 0.260407 | null | CO_2391457412273841883564293 | 2391457412273841883564293501988325887151866585304469856767912727196201226007016906664733972817424729783607742017720363344268504473826960687143589194247011 | 8747069732925819422524413408280373583161709996541049374731048096674587261798270603637906003384324690036424245307720957684649069094741602270489481946273703 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.91976652,
1.23334807,
-0.31699148
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91413358,
2.09683447,
-0.79808433
],
[
2.15312855,
0.40701366,
0.34984741
],
[
0.32400203,
2.55554552,
-1.56481238
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_773"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4726/MD_7230829763754024088774726.json | null | {"dihedrals": [115.0, 180.0, 143.0], "hash": "7230829763754024088774726708465794135021922436468695045727595241719169100304132919524009994622200965968058510751403077124154796249638154527591672084168601", "id": "MD_7230829763754024088774726"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018688416901120059607615 | 10186884169011200596076155394916796529404617185068643399051448257851430251844056261635578169585194806634285829227606089215338869804055237085192580749586204 | 2025-04-16T20:47:06 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.292668 | [
[
0.00090046,
0.00232983,
-0.00030822
],
[
-1.42802521,
-0.67725189,
0.47510756
],
[
0.00047758,
0.00005537,
-0.00031168
],
[
-0.00276059,
-0.00130968,
0.00142055
],
[
0.11582327,
-0.04725832,
-0.03603294
],
[
2.13195278,
1.8690... | [] | null | null | null | null | null | null | 2.88394 | 0.267588 | null | CO_7806035135925797588691156 | 7806035135925797588691156060151710769618756498665419784447719982548476413398110859100003583303662574044278924603884931167617527495070267507299282708560576 | 825190262718576674127204700716891872075185917444149555111397783138213593896348567816672484672004998010965313789768798914950123366428885887761706814901049 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.74378218,
0.98103896,
-1.34775941
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77457849,
1.88425663,
-1.65597254
],
[
1.83680556,
-0.06844275,
-1.60900805
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1482"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5906/MD_6842100310532715026555906.json | null | {"dihedrals": [171.0, 180.0, 197.0], "hash": "6842100310532715026555906473023922425064149674721048184256947701859642554866657561776329441625338872137691494556433389908655357522649021536007648020836789", "id": "MD_6842100310532715026555906"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018611648815346121438988 | 10186116488153461214389887480006547266602282907264129308294706652111628542493345316395530660512851578310859937685745978162558944011510787672996165804675315 | 2025-04-16T16:42:47 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.308203 | [
[
0.00073113,
0.00198528,
0.0000221
],
[
-1.36553425,
-0.76441283,
0.5655376
],
[
0.0009685,
0.0006933,
-0.00048756
],
[
-0.00331446,
-0.00069936,
0.00112948
],
[
0.04628045,
0.02384347,
-0.06634714
],
[
1.84771429,
2.0006072,
... | [] | null | null | null | null | null | null | 2.747092 | 0.265447 | null | CO_1223297201649651300305094 | 12232972016496513003050943865058919978077858978458690198038174544731777288800268496956628611962841930318833699836155719275054886723284457012260678723991918 | 12473088218449919310153142014653656741915411047009030632233876062056280641796811050780310118404193550520594824669900122750736574764290414712038507739396887 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.64685461,
1.03335554,
-1.52432272
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.69881286,
1.92376819,
-1.79826377
],
[
1.64986224,
0.03354157,
-1.94719867
],
[
0.66977922,
2.77721208,
-0.1766477
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1614"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3223/MD_6397716683481990571583223.json | null | {"dihedrals": [183.0, 180.0, 89.0], "hash": "639771668348199057158322304435609790615871504766037649533931351230148867651405377729124398046938984883266182464815260120093986803280764094694545086026764", "id": "MD_6397716683481990571583223"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1059968020370828330764218 | 10599680203708283307642188685167693168365554235415457541638064189099105411424780201944511664939390735729689235925235595835130090598679371523448354554394223 | 2025-04-17T18:16:17 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.313213 | [
[
0.00044445,
0.00201618,
-0.00046583
],
[
-1.38799292,
-0.74753052,
0.53213635
],
[
0.00080792,
0.00110366,
-0.00100636
],
[
-0.00353726,
-0.00049328,
0.00094776
],
[
0.06782918,
0.00682644,
-0.04751522
],
[
1.85511029,
2.00423... | [] | null | null | null | null | null | null | 2.756816 | 0.264509 | null | CO_9183835536240545262520412 | 9183835536240545262520412867366684714124472270301363236729010123090425787795072249953534031967650686241074670147145391384065237512801746087883750961973833 | 6906482252506103917650867080371572242945350393037193973706462096110678043252191736391361189559726949664531743063506893720911397348592342138213584081653046 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.68204797,
1.0115775,
-1.46530542
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.7275903,
1.90653068,
-1.74882247
],
[
1.71711165,
-0.00838146,
-1.83530493
],
[
0.62523935,
2.80552686,
-0.24997821
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1592"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7375/MD_1208497655737978798967375.json | null | {"dihedrals": [179.0, 180.0, 257.0], "hash": "12084976557379787989673754749342375653365993548844814198002748397085784830512091431898839390452753614237194443167971561923375008475793592225599901581243806", "id": "MD_1208497655737978798967375"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4631825081241388146693639 | 4631825081241388146693639083373129605152436059249815208665850951555014435215002728548531256501080475588699849841832889107079135099131089184717292449964483 | 2025-04-16T21:30:02 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,660.775736 | [
[
0.00007636,
-0.00119318,
-0.00039591
],
[
-1.67779781,
-1.23983451,
-0.4982875
],
[
0.00232885,
0.00101422,
-0.00185089
],
[
0.00086381,
-0.00222374,
-0.00132073
],
[
0.57840277,
0.45344853,
0.54969437
],
[
1.37024686,
2.43028... | [] | null | null | null | null | null | null | 3.261102 | 0.444584 | null | CO_9076738834950569106220904 | 9076738834950569106220904310693924395314074247001284857458640079063781116121499309064966002937465423336211587248755563488586531294341068789311025319935720 | 3869187597134345541428362972725177194407933865632906741608304610624938357482517000747712664652946057663084371057545954681461895297415207150934506281463200 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49578795,
2.10061927,
0.13744899
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53731136,
2.83478013,
-0.44801694
],
[
1.36307643,
2.02849967,
1.21295806
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_99"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8235/MD_1267585381944222158948235.json | null | {"dihedrals": [59.0, 180.0, 299.0], "hash": "12675853819442221589482355961115329609222521335955637951481356811417831950478803566455776272032483640618010264253605922594940127753200015118771218169492840", "id": "MD_1267585381944222158948235"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4631496503837047302132313 | 4631496503837047302132313220958529494404444006908856480537061888508862421341455233362038260751417998581412214827729994318990269742584972706601034272242645 | 2025-04-16T18:54:05 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.250399 | [
[
0.00051195,
0.00104949,
-0.00111979
],
[
-1.59192763,
-0.5718146,
-0.07772029
],
[
0.00057543,
0.00088197,
0.00016021
],
[
-0.00107548,
-0.00210473,
-0.0001806
],
[
0.29678137,
-0.0531123,
0.17497658
],
[
1.73102719,
1.9623614... | [] | null | null | null | null | null | null | 2.63407 | 0.264412 | null | CO_5731610984959893559558533 | 5731610984959893559558533132006506369897776334266902726424662117665954516255622847218797466214576620966048830741652883889251048430193634778765778586050255 | 5357984160216170838633744645039041767025317334140893633547279966458392831073387997072835433103157815888578701075776743338821335343728712410836283577028299 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.87420952,
1.38414148,
-0.14855807
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87403012,
2.22256531,
-0.66195071
],
[
2.06370022,
0.69235156,
0.66826133
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_625"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5507/MD_1317118218834381149315507.json | null | {"dihedrals": [103.0, 180.0, 155.0], "hash": "131711821883438114931550767998901988618550577766950265647402306435285522102653299678058911056950516579297008339134581238056293498317727496575822854493094", "id": "MD_1317118218834381149315507"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4634566863734354085083372 | 4634566863734354085083372351964356429368211272350615050522770513263484717162351498783046035384267832489604776226713019153759624953414354882542705397794189 | 2025-04-16T17:18:18 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.07971 | [
[
0.00136497,
0.00033717,
-0.00162526
],
[
-1.72333027,
-1.01629822,
-0.46681452
],
[
0.00054567,
-0.00005597,
0.00003942
],
[
-0.00109047,
-0.00277722,
0.00055034
],
[
0.52724606,
0.28209611,
0.39902522
],
[
1.46720089,
2.28194... | [] | null | null | null | null | null | null | 2.746691 | 0.353136 | null | CO_1160425077231347205959580 | 11604250772313472059595809411366899630086643656797936677193503683693931190012133999858265276118142432803646279616831142742699365949698166313413656423792991 | 1080105297140407683280097753634453709475420777261530497145400567527553998640839340714967578409557713912173552720422646466050421593560812112170062019299243 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.62483454,
1.8979734,
0.12212856
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.6505514,
2.66440512,
-0.45046723
],
[
1.60069422,
1.64964417,
1.17921076
],
[
0.63509372,
1.80001106,
-2.08719592
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_208"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8649/MD_1095987802070538321088649.json | null | {"dihedrals": [71.0, 180.0, 53.0], "hash": "10959878020705383210886497154435815958357795250642835539385996822431894912334815325110807610092034863385686430778457688383286212142603497439894389554129434", "id": "MD_1095987802070538321088649"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4644042017688340989416715 | 4644042017688340989416715388117878724707542190437774885468576625675308100553604341857408445265446107849863771408439374481269281303307344058888686434127098 | 2025-04-16T16:52:33 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.307976 | [
[
0.00055343,
0.00222301,
-0.00069367
],
[
-1.37937017,
-0.75547751,
0.54617331
],
[
0.00025974,
0.00081012,
-0.00103473
],
[
-0.00356316,
-0.00066518,
0.00051821
],
[
0.06329534,
0.01229839,
-0.04563692
],
[
1.85214262,
2.00254... | [] | null | null | null | null | null | null | 2.752895 | 0.267757 | null | CO_7351770712003516343396704 | 7351770712003516343396704169710020784816559671741933135207037186363085268803119051458436829929498821907749700521201176503549437079308719165789053333517242 | 380471829111695768104741728609215305354442380201689881469092410591984384058316688164099093010076078246365572603632779538415647550442827111041493937825180 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.68147112,
1.01193773,
-1.46631413
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.7274083,
1.90665667,
-1.74923057
],
[
1.71580581,
-0.00759,
-1.83755684
],
[
0.62523935,
2.80552686,
-0.24997821
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1596"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6655/MD_1249221357240109869436655.json | null | {"dihedrals": [179.0, 180.0, 281.0], "hash": "12492213572401098694366558255111377764376537196750432195818199054745657809787580739891088875429965825463158244264772987869062055769365226598617505429318204", "id": "MD_1249221357240109869436655"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4644776618762791619999213 | 4644776618762791619999213981985033150787247684560104901236713478547698313840458927947136502466766578277148493216717364246271470252935169125444984019451204 | 2025-04-16T15:42:40 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.240308 | [
[
0.0005472,
0.00135793,
-0.00110736
],
[
-1.62130791,
-0.61768278,
-0.14726763
],
[
0.00037939,
0.00124308,
0.00054327
],
[
-0.00105547,
-0.001863,
0.00043091
],
[
0.32509622,
-0.02876031,
0.19372649
],
[
1.80498279,
1.93997384... | [] | null | null | null | null | null | null | 2.665939 | 0.264827 | null | CO_1075649120208640413657160 | 10756491202086404136571602487915195416586130069060880454336237261795150766587429320837860083909151573610821867403949167685166991562698057132121244583249954 | 3321562960186197337911543527309985181941576510837274883855400272122881128633747807395505147378757471364139457050057425663359131256989462768184558307096227 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.85312104,
1.43931446,
-0.09961059
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85583363,
2.26814402,
-0.62305357
],
[
2.02309791,
0.79663406,
0.76030198
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_578"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5832/MD_1064463957575673597205832.json | null | {"dihedrals": [99.0, 180.0, 173.0], "hash": "10644639575756735972058327283554824430775839880101655851923733583798452446590198021081998865897269014716338122065550147611410929077258803112624139973237454", "id": "MD_1064463957575673597205832"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4645122878012104404453604 | 4645122878012104404453604809283787072054204638798469574966479043063555555544018215867618812883867658339231716426352378000960011948384913257243575397586859 | 2025-04-16T20:36:09 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.205409 | [
[
0.00042866,
0.00109834,
-0.00121931
],
[
-1.62358534,
-0.49509709,
-0.0162337
],
[
0.00100673,
0.0002907,
-0.00010289
],
[
-0.00140293,
-0.00208317,
-0.0006588
],
[
0.32315148,
-0.09470477,
0.17942009
],
[
1.73584302,
1.923612... | [] | null | null | null | null | null | null | 2.608837 | 0.269898 | null | CO_7845337388233752038754958 | 7845337388233752038754958383157862142788232185070207070272347316370595243137748803824416139917744691245162236884877974153069766432337102988554827233600229 | 9316533727965153980854852675282877811739379982553659468997592898562362398807537986583714506842592763730818674698537654473056457969058534260096677956052862 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.9074607,
1.28083873,
-0.25761537
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.90219008,
2.13822227,
-0.74906104
],
[
2.128385,
0.49713577,
0.46262434
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1473/MD_3706973814410651674671473.json | null | {"dihedrals": [111.0, 180.0, 221.0], "hash": "3706973814410651674671473737356923169365997217620442292594346313659246464847417848398440819940021418244947866727520243864515410290500129817960659228824511", "id": "MD_3706973814410651674671473"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4649411726053698271613746 | 4649411726053698271613746659485208647380383504830883449506101354151784844061168477817949745870620224659813018400107100170122320539307338616850971836175675 | 2025-04-16T20:03:40 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.282878 | [
[
0.00115924,
0.00235195,
0.00085949
],
[
-1.248184,
-0.73173162,
0.66365963
],
[
0.00071811,
-0.00022743,
-0.00127458
],
[
-0.00246011,
-0.00078753,
0.0016281
],
[
-0.00063378,
0.03641376,
-0.13777648
],
[
2.1361627,
1.8601616,... | [] | null | null | null | null | null | null | 2.886159 | 0.265763 | null | CO_4825754420706510760910037 | 4825754420706510760910037274068150520135726392671095876381850587008420944247596013393041953841583398359081105525385604770385344929025205443334904115761676 | 159813003896696936738304234810288570113713065062132336888804946674046241801564311388458529897818295813730223581438959895110669862830512113840656356951327 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49243496,
1.15646888,
-1.73306772
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57437154,
2.01991273,
-1.96913335
],
[
1.35298636,
0.27071991,
-2.34495379
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1801"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5992/MD_1098023374454409243455992.json | null | {"dihedrals": [199.0, 180.0, 11.0], "hash": "10980233744544092434559923309770501538688882364150550750219966015402795315456793128079221179658975875759770825668704981622250437632727749865982223129958187", "id": "MD_1098023374454409243455992"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4651670504610465878901110 | 4651670504610465878901110414035513354341123949417697930900807687413108272164059366714057614487019970783933774998488796111043407159185401436355508475525522 | 2025-04-16T16:07:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.214467 | [
[
0.00044962,
0.000937,
-0.00133615
],
[
-1.65435913,
-0.56119402,
-0.11773943
],
[
0.00090969,
0.00035765,
-0.00012093
],
[
-0.00115627,
-0.00185176,
-0.00042521
],
[
0.34615798,
-0.04717924,
0.20352085
],
[
1.79013345,
1.92785... | [] | null | null | null | null | null | null | 2.655295 | 0.276694 | null | CO_9980257938201375627917035 | 9980257938201375627917035853140496656556142231469216719050899451866813296562266143225937237714790718632503778130027268970638675909541570690599733432313946 | 2014444139793807463602818177259926252154274368721115574167865707136666293899570535640738917064607781946530986320530465143318825824426506827196052071156182 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.87327953,
1.3859798,
-0.14667169
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87190903,
2.2268883,
-0.65850843
],
[
2.06183235,
0.6951704,
0.67108071
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_604"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0556/MD_9751793531626293088430556.json | null | {"dihedrals": [103.0, 180.0, 29.0], "hash": "9751793531626293088430556491727708524932865232761769286887900045258542971239811947379538025909541756977452278598954014538675246196982794796867049827918926", "id": "MD_9751793531626293088430556"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4647163105800209696665652 | 4647163105800209696665652903817832126215028366671999054843647472964698876739180435709408481426802667308811214570235050284907001978846514125711847980042852 | 2025-04-16T15:23:14 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.269833 | [
[
0.00081402,
0.00262308,
0.00020271
],
[
-1.21233184,
-0.73107696,
0.6897981
],
[
-0.00042735,
0.00081102,
-0.00153067
],
[
-0.00269862,
-0.00048758,
0.00042057
],
[
-0.01158852,
0.03969592,
-0.14028199
],
[
2.08725679,
1.84535... | [] | null | null | null | null | null | null | 2.841742 | 0.254993 | null | CO_1258837095719036148983708 | 12588370957190361489837084272796418210671015229366173874086478523079151385479803516785696099407867750495694234894500934149919344747773641610870000398539290 | 9674515777082020104438592567229859599354986512612406304261951963303232230400448099516406606498764520543917047353180067045595185408269089429309487989500020 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.45032397,
1.19565066,
-1.77800737
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.54219845,
2.04863573,
-2.00472034
],
[
1.27059629,
0.34725631,
-2.43105153
],
[
0.91816125,
2.56552244,
0.13251965
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1880"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6951/MD_2475620329435593903996951.json | null | {"dihedrals": [203.0, 180.0, 185.0], "hash": "2475620329435593903996951286557405735252359326356453820664775435308478127003958920407272056656360416756490437166479898826575954327682270151066339313018354", "id": "MD_2475620329435593903996951"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4637582553721986011052634 | 463758255372198601105263463089843312650853284089700878684300364748316077782662213168107315303128058214967957631868647845981582082032040576611685473497969 | 2025-04-16T21:37:17 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.228726 | [
[
0.00041445,
0.00136163,
-0.00104338
],
[
-1.59403652,
-0.52058477,
-0.00410734
],
[
0.00127165,
0.00056598,
0.00045035
],
[
-0.00193502,
-0.00181638,
-0.00016892
],
[
0.30710267,
-0.09482373,
0.1676363
],
[
1.5882988,
1.989668... | [] | null | null | null | null | null | null | 2.574184 | 0.275275 | null | CO_1187816597952044246340674 | 1187816597952044246340674261999194391843331975154402857400908754903309398720643630915820642141245395558307100053983363541187154153863600062744427580491554 | 4974417467398094762526235176448175646955462956400727647045243774780962411179320039374561270265391558724073398721216444620491173585605813636983202954351063 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.90856526,
1.27917072,
-0.26107271
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.90358691,
2.13557937,
-0.75365822
],
[
2.13078074,
0.49415005,
0.45738629
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_743"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9240/MD_2216890280469289263679240.json | null | {"dihedrals": [111.0, 180.0, 263.0], "hash": "2216890280469289263679240663063684234039405856662021096584849554908776595991175773834681483357467463546419742696761417464166714475832831376039367545128219", "id": "MD_2216890280469289263679240"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4660421946385889127905364 | 4660421946385889127905364928073093645517399787158721617417828178858369724289530596546534185994585782189825948641966367351573718719024321984239440170707588 | 2025-04-16T21:52:07 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.215653 | [
[
0.00087062,
0.0022304,
0.00063507
],
[
-1.10393183,
-0.71309999,
0.78215223
],
[
0.00016553,
0.00100701,
-0.00130855
],
[
-0.00265635,
-0.00114605,
0.0013653
],
[
-0.05181146,
0.08463515,
-0.1697085
],
[
1.53146511,
2.01022885... | [] | null | null | null | null | null | null | 2.549957 | 0.264438 | null | CO_1560601255557968136738962 | 1560601255557968136738962315108202463680136226015041234848801096333995500487701715136251135286086298480532623832182225311560496553504555869540702763011985 | 4920982682218981253258426294963965565555951718155997521375823868617237156383953283807895482901681333772231979714204846926421480890728734983284328584753580 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.2019977,
1.46697823,
-1.95921485
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.33075369,
2.2741143,
-2.16493426
],
[
0.79490875,
0.86292854,
-2.76528706
],
[
1.18666694,
2.25773329,
0.32029907
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2146"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9473/MD_4440394911845446969789473.json | null | {"dihedrals": [223.0, 180.0, 281.0], "hash": "4440394911845446969789473081237300664044728566353349268771552827473646165974977450520723345831372845918638345963071687329743926081979889379748775117140732", "id": "MD_4440394911845446969789473"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4654378684641313578559826 | 4654378684641313578559826868715349263791952584437534383641818671339758009464624782223750062909480751412645088192172965828548029957811845380687447293144434 | 2025-04-16T21:12:08 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.237705 | [
[
0.0003379,
0.00181877,
-0.00124318
],
[
-1.40444016,
-0.4830833,
0.29965402
],
[
0.00150622,
-0.00015992,
0.00000856
],
[
-0.00287003,
-0.00156093,
-0.00141432
],
[
0.15976278,
-0.09330844,
0.07493454
],
[
1.73752434,
1.934290... | [] | null | null | null | null | null | null | 2.600414 | 0.26207 | null | CO_1541577591775102882649704 | 1541577591775102882649704744190430588930304488788312413282544322922873031197106796025622229043327937823434642497975661716835392236946664410931035130316781 | 2060012278790946784909692794659347685389987002413048524232850155120600088400302507130141064146303840885840240082971778237207358219602175043556466502426555 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.93323248,
1.04562026,
-0.66990002
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92793728,
1.94068355,
-1.09053593
],
[
2.18992801,
0.04999314,
-0.31840515
],
[
0.32188688,
2.77137039,
-1.17047022
],
[
-0.51163241,
0.720663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1018"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9616/MD_7083187187124868224799616.json | null | {"dihedrals": [135.0, 180.0, 113.0], "hash": "7083187187124868224799616313455729539521573991417452832196214171242141515815105038046317594407296860995759444659222659941138702010238417247241144359006166", "id": "MD_7083187187124868224799616"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4656848860573907718317633 | 4656848860573907718317633405515623419726373998469039380251258208444107694507608806273071577393458338693580974391970052890404125719893197773258736114678952 | 2025-04-16T18:47:00 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.291486 | [
[
0.00110331,
0.00224865,
0.00034018
],
[
-1.28109059,
-0.738192,
0.65178389
],
[
0.00009005,
0.00032706,
-0.00095578
],
[
-0.00257108,
-0.00114482,
0.00105896
],
[
0.01568171,
0.02221822,
-0.12577987
],
[
2.12508064,
1.85338977... | [] | null | null | null | null | null | null | 2.87046 | 0.259277 | null | CO_1142347120282565595523146 | 11423471202825655955231463058354768786150242137576043278813992144989445653552455180902102904693581820782590601896351140750138742443050611696761218301075471 | 1049845319877437730039511763178883986226140802317987115421538529632068505802482830437496762118717228103064914430699471785054936065050051952455386358908791 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.53525943,
1.11805978,
-1.68216836
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61063051,
1.98812548,
-1.92525735
],
[
1.43455994,
0.19778301,
-2.24899961
],
[
0.81462028,
2.66346039,
0.0216178
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1781"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6029/MD_4645396674673552627146029.json | null | {"dihedrals": [195.0, 180.0, 191.0], "hash": "4645396674673552627146029385887047679895670633094311478656660008481798138648079007068799119284581320608753345991653028798436846443406971545608739135018283", "id": "MD_4645396674673552627146029"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1060104892987388053238143 | 10601048929873880532381436218436520305982104308119601086331099249139368105086714179303073417017434033364895232998148398003538745470898839146845867788509298 | 2025-04-16T18:01:36 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.274146 | [
[
0.00089807,
0.00249601,
-0.00029802
],
[
-1.37029064,
-0.73061718,
0.59106033
],
[
-0.00003084,
-0.00009747,
-0.00095088
],
[
-0.00326307,
-0.00118658,
0.00043784
],
[
0.07315478,
-0.02590934,
-0.08954263
],
[
2.14399915,
1.85... | [] | null | null | null | null | null | null | 2.903832 | 0.259734 | null | CO_6294053843185188585920461 | 6294053843185188585920461213061561352105369557344434348230217407032555365856707891780792715520390095333194702607269815772231641384468716281589476790176036 | 10079188611541749461416488858111668050385043241122713010116368498960220561670396244677467640785600587275190377663685916561311614171464473446842597527672279 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.64720253,
1.03297379,
-1.52350739
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.69968964,
1.92288572,
-1.79547502
],
[
1.65015965,
0.03337967,
-1.94670242
],
[
0.66977922,
2.77721208,
-0.1766477
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1628"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6621/MD_2533072047816062682466621.json | null | {"dihedrals": [183.0, 180.0, 173.0], "hash": "25330720478160626824666219698238315305129819054871010945454485940168617076092684119185184992115137318320999416730311654380022344327263104326312574812610", "id": "MD_2533072047816062682466621"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1060859438192314040132931 | 10608594381923140401329310401142580493683332070746878464771668232796241899579217502214103751922440364730581446932453403199240751489611660992883179707091294 | 2025-04-16T16:29:11 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.227674 | [
[
0.00051688,
0.00083932,
-0.00124879
],
[
-1.61722826,
-0.54356584,
-0.05476034
],
[
0.00102658,
0.00004359,
-0.00019525
],
[
-0.00119211,
-0.00213509,
-0.00029602
],
[
0.32556138,
-0.07140104,
0.19085071
],
[
1.57016917,
2.002... | [] | null | null | null | null | null | null | 2.581428 | 0.280237 | null | CO_1124559438286695529413098 | 11245594382866955294130989074366063927966491499554380121172515173076382066332348645426049876374818846130269331820969150360402618018648914088195832465060808 | 3491395254556682888269389327098967639367025420787307427172311898997686022232441825433000330270779518238750016158216756918348834970010261551855127193519698 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.89237833,
1.33296671,
-0.20096534
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88835389,
2.18358162,
-0.70171858
],
[
2.09933537,
0.59436479,
0.56931573
],
[
0.3509437,
2.44075903,
-1.70159688
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_662"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1114/MD_9849134485222481030241114.json | null | {"dihedrals": [107.0, 180.0, 77.0], "hash": "9849134485222481030241114940039876698256779881680824786340878840965958118641918937213375085985454613297098247043386669580047256508915207399629728468683726", "id": "MD_9849134485222481030241114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1060808217814499758608304 | 10608082178144997586083041100188195541052258665144107580939369713944432714874839700881771705177942663001186815690875431730575073980643214135825194914304434 | 2025-04-16T15:44:34 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.281399 | [
[
0.00114081,
0.00232615,
0.00044794
],
[
-1.24274508,
-0.77659997,
0.66301798
],
[
0.00047385,
0.00011758,
-0.00103585
],
[
-0.00322204,
-0.00078563,
0.00125359
],
[
-0.01267341,
0.07257415,
-0.10766129
],
[
1.80010323,
1.98777... | [] | null | null | null | null | null | null | 2.701892 | 0.26625 | null | CO_1159166974810736813733916 | 1159166974810736813733916308786525433368528972644465493283173766884930486026477641295404653593467117183281996832885491365685400467674047728141833464655009 | 8458081946213665332122592357945235169240309737074228022530636102397604722454920494651987936675384339108589808493009441359206558656707135990590964119044770 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49433321,
1.15476913,
-1.73088313
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57697368,
2.01787693,
-1.96708282
],
[
1.35608768,
0.26780877,
-2.34141875
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1846"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8992/MD_1111433743120290228448992.json | null | {"dihedrals": [199.0, 180.0, 281.0], "hash": "11114337431202902284489927250461866745550008985233115619384478511564653713966322327115537052305986640747871127289984707514340828144610674493391916002929141", "id": "MD_1111433743120290228448992"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061152230365967837637887 | 10611522303659678376378872558135102323126321589523408579356167482405486518908069473643385151991175787711710196149897454491457274072004178335118042203196442 | 2025-04-17T18:37:27 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.231021 | [
[
0.00044499,
0.00158912,
-0.00077125
],
[
-1.52531921,
-0.46362703,
0.1167444
],
[
0.00066259,
0.00075074,
0.00117393
],
[
-0.0015935,
-0.00221364,
-0.00034833
],
[
0.23042235,
-0.11873846,
0.11648354
],
[
1.8892011,
1.84639796... | [] | null | null | null | null | null | null | 2.641753 | 0.25704 | null | CO_3281822057824413056897459 | 328182205782441305689745922973779605896837128301878901972310061325889147119691346168219318275618363555520929881089191536784324309486652297516263821181233 | 10279385938795098722462691482384316783522156384907169529906301677331351023656962910149349524576090733456810085533722449173951023686081376329030534754941594 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.92908617,
1.18590343,
-0.38339509
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92296497,
2.05442113,
-0.85632768
],
[
2.17186762,
0.31895443,
0.22588365
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_827"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1909/MD_3144287327148161313991909.json | null | {"dihedrals": [119.0, 180.0, 167.0], "hash": "3144287327148161313991909175181770028310087012762586794973756690180544981241583398106971791813877697006802711480135918174040777651390188355413819733584664", "id": "MD_3144287327148161313991909"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061377320431111364346122 | 10613773204311113643461221233706448065813426243189672820926393150616230823987842271737836695840154799377482119282837262453897632809176742294092225708185412 | 2025-04-17T17:56:16 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.232831 | [
[
0.00063197,
0.00072347,
-0.00135711
],
[
-1.61910015,
-0.58294029,
-0.09280177
],
[
0.00133879,
0.00019834,
-0.00036316
],
[
-0.00142783,
-0.0022347,
-0.00057234
],
[
0.32933788,
-0.04687985,
0.19871197
],
[
1.53949573,
2.0277... | [] | null | null | null | null | null | null | 2.592759 | 0.278183 | null | CO_6232403426875553271791939 | 6232403426875553271791939686401772395130135803007609182746499144651374041966529001563021876204258854634796656453323713806940620798234627076298515067559733 | 11053135108111466054064186021955864565943943821831547421151770151362411405399907610531079811828057317020852298870580843333404508896619538556899316362538112 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.87408066,
1.38683463,
-0.14802767
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87220063,
2.22910358,
-0.65874035
],
[
2.0641535,
0.69570485,
0.66919841
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_615"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5209/MD_1031981141546544713075209.json | null | {"dihedrals": [103.0, 180.0, 95.0], "hash": "10319811415465447130752092316514949344209652520766749439288918935852174032968581577845040736787423068019439936069515121828000677334727239049822656584808480", "id": "MD_1031981141546544713075209"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4691541950120230883183924 | 4691541950120230883183924539521192481578111051635997965587935706344403956863323021714272568555169042991028591031066727471050391985614937352954297274879769 | 2025-04-16T21:13:40 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.243819 | [
[
0.00053331,
0.00224319,
-0.00050726
],
[
-1.4466322,
-0.48469444,
0.28298269
],
[
0.00125981,
0.00026146,
0.00075603
],
[
-0.00279955,
-0.00080523,
0.0003659
],
[
0.19666032,
-0.10688322,
0.07361588
],
[
1.85221486,
1.91743566... | [] | null | null | null | null | null | null | 2.67018 | 0.26521 | null | CO_1263446802445100801447388 | 12634468024451008014473883883221573662261675796711946021213189161579786787228048196697727224762529250519429773451912101843393005259505303237960167062369705 | 5278192878305052719571341926012232286486580456071443796055694952054553645714772661891516532999311700498476920475567356608760287063641937620868787078798758 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.92437252,
1.01873379,
-0.75142438
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92017661,
1.91802492,
-1.16099973
],
[
2.17560926,
-0.00046722,
-0.47159242
],
[
0.3327007,
2.80061465,
-1.08567208
],
[
-0.51163241,
0.720663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1087"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3549/MD_9833178722295574157333549.json | null | {"dihedrals": [139.0, 180.0, 227.0], "hash": "9833178722295574157333549750960487552583061383416799408402434245864375348872426177135959236294867657977341610395408396199662322441962489196793011134212027", "id": "MD_9833178722295574157333549"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4658543751342994134348033 | 4658543751342994134348033627225596680907359789422173643280695919534783638894134915292994596928818077334164460056164173916863840570091103811477457396185402 | 2025-04-16T18:33:43 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.229297 | [
[
0.00071836,
0.00312834,
0.00050164
],
[
-1.09620983,
-0.69298184,
0.75070382
],
[
0.00011467,
0.00133657,
-0.00160555
],
[
-0.00454431,
0.00024483,
0.00133918
],
[
-0.06338083,
0.08558251,
-0.15886733
],
[
1.55480879,
2.003708... | [] | null | null | null | null | null | null | 2.561503 | 0.268055 | null | CO_6569545985091410472158597 | 6569545985091410472158597219872098451407168422841752821155260333953162463707053038706836166279267542626477102441038211056653044652410229933717282694036428 | 11400408969970460738096810041989502284160813431338634664424986866549847391653483338040936056405546300719183364941927852272897151814849005083612231761932416 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.20304397,
1.46603022,
-1.95892264
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.33130941,
2.27366196,
-2.16485036
],
[
0.79792176,
0.86028012,
-2.76470682
],
[
1.18666694,
2.25773329,
0.32029907
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2110"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8861/MD_4642563632429849380488861.json | null | {"dihedrals": [223.0, 180.0, 65.0], "hash": "4642563632429849380488861273542969753744491894093234964769785099446089332625879534191964522144141141995509551444521019802433879246312745757743157423429692", "id": "MD_4642563632429849380488861"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4669665063220759471787041 | 46696650632207594717870411096969238835063747144791550666788516302502809139738330670838653176408271596047901204280191304904615607231863850381638725148747 | 2025-04-16T17:49:49 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.21657 | [
[
0.00047639,
0.00166146,
-0.00085796
],
[
-1.516821,
-0.45175576,
0.15756523
],
[
0.00081867,
0.00055278,
0.00109485
],
[
-0.00162999,
-0.00237421,
-0.00048851
],
[
0.22637272,
-0.12761005,
0.10994933
],
[
1.96416944,
1.8071543... | [] | null | null | null | null | null | null | 2.66958 | 0.256125 | null | CO_1111981628833391367706838 | 1111981628833391367706838531143133577945079450736187124155049931045283580481800821108280505997503495877987895277118491207485466034476283156437372745661310 | 11300526293331005870690422208162352846493308310343830418610838320735739572160338614426821013554506150170833239758106826127859111125546233948185026031610127 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.93486037,
1.14491943,
-0.4499231
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92806763,
2.02085403,
-0.91057367
],
[
2.18486645,
0.24117702,
0.09992029
],
[
0.3118724,
2.65501841,
-1.41457987
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_879"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0539/MD_9011237837874597504850539.json | null | {"dihedrals": [123.0, 180.0, 179.0], "hash": "9011237837874597504850539156989111147970137146979272523798572223438035745187272240494551981246820810242537837931791439315907204453390236245692377422661876", "id": "MD_9011237837874597504850539"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4675219017604783815017499 | 4675219017604783815017499939031411202446442107770585894204961922035373121922087218964744584301046929711112940815816016933826347292728012890341654576418952 | 2025-04-16T15:41:03 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.256451 | [
[
0.00047038,
0.00254665,
-0.00071478
],
[
-1.42123312,
-0.64087938,
0.42264676
],
[
0.00089841,
-0.00030537,
-0.00088802
],
[
-0.00303852,
-0.00061723,
0.00081357
],
[
0.13820895,
-0.06544057,
0.00716469
],
[
2.1788725,
1.85250... | [] | null | null | null | null | null | null | 2.914959 | 0.271414 | null | CO_4263971246373684623637479 | 4263971246373684623637479121768826075137652720251050061044190649849231091679719416088197478558437673972627795607919266402532302868962416575508458672423098 | 5024997780281760644075507341162001724885979615881046280863378632649613236904501239879873856728112705716106121445440952832514153236040567735736001055507619 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.80332305,
0.96423803,
-1.2131336
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.82252631,
1.8718285,
-1.54455939
],
[
1.9506453,
-0.10218319,
-1.35259972
],
[
0.4714794,
2.86726931,
-0.56991283
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0504/MD_4368497610926064237060504.json | null | {"dihedrals": [163.0, 180.0, 11.0], "hash": "4368497610926064237060504357981649585794839647111498049350439628524511642552223238369879040950180622458480096918490727998033588828588017596658648833493862", "id": "MD_4368497610926064237060504"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062614872685690929912659 | 10626148726856909299126594287243299678778405026452187434854077045440770484918992982407230848090030515287128744414131901512591868954836457327837289683383790 | 2025-04-16T16:05:52 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.302546 | [
[
0.00054751,
0.0019517,
-0.00045363
],
[
-1.41165066,
-0.7204066,
0.46552335
],
[
0.00086815,
0.00078047,
-0.0005873
],
[
-0.00298863,
-0.00085064,
0.00139615
],
[
0.08939009,
-0.00641503,
-0.01345829
],
[
1.84171995,
2.0025570... | [] | null | null | null | null | null | null | 2.745498 | 0.265495 | null | CO_6321195096488961254524881 | 6321195096488961254524881809693281978191497372267255262735881577162661053926019853738280215304308418419299890077620518302977651053245407072293416954845487 | 11448337820476971790552096730189199092880572946110996681490387690391982234657035206384200090570480871188737995082491505342368929067103851246397053903492312 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.74342682,
0.98146695,
-1.34896312
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77477861,
1.88449192,
-1.65723343
],
[
1.83573065,
-0.06777731,
-1.61171404
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1494"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0689/MD_5116220994524992886490689.json | null | {"dihedrals": [171.0, 180.0, 269.0], "hash": "5116220994524992886490689993527696372972110000307646961671247365170471444647177765410616872321464057848256695219703356307508613241219714503711681009980963", "id": "MD_5116220994524992886490689"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062184338632881985275287 | 1062184338632881985275287157516178950113975711959726059173996086121395517222493660068427421176009318681014886418921580118849816849374794905180689782743477 | 2025-04-16T16:26:36 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.127959 | [
[
0.00170042,
-0.00236372,
0.00164512
],
[
-1.67369481,
-0.99905857,
-0.40417348
],
[
0.0025122,
-0.0012313,
0.00007189
],
[
0.00015882,
-0.00587797,
-0.00068681
],
[
0.48329886,
0.26623169,
0.39281446
],
[
1.55049204,
2.2561403... | [] | null | null | null | null | null | null | 2.756496 | 0.334937 | null | CO_8571813204582332133712139 | 8571813204582332133712139271848118155071660708254607164131358586043573571639259662103796808638232616819512765435285988865893254605382757084019868377891830 | 4870847911777617559615644512847543142836910368020001291929591188394269907412963592114822118932266260942520559293403540686774604429548419233054274072848593 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.62089348,
1.90459979,
0.12348457
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64446975,
2.67481234,
-0.44742345
],
[
1.59599331,
1.65920084,
1.18136516
],
[
0.63509372,
1.80001106,
-2.08719592
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_224"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3611/MD_3454067562165752955213611.json | null | {"dihedrals": [71.0, 180.0, 149.0], "hash": "3454067562165752955213611778959698255767375328076411386970089724954588151425593231887436693909882388219506378430246867391715930916071924780138744043668702", "id": "MD_3454067562165752955213611"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062238265471162513203091 | 10622382654711625132030914534607789345309364310235168267691424180504449992464668507522930423773681845825483978903032434231113923935748739471998261743657242 | 2025-04-16T18:49:01 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.24748 | [
[
0.00065422,
0.00327001,
0.00036031
],
[
-1.11193109,
-0.67956461,
0.74290151
],
[
-0.00035185,
0.00162945,
-0.00144672
],
[
-0.00390248,
0.00041402,
0.00063085
],
[
-0.05777621,
0.06528068,
-0.16551781
],
[
1.8611356,
1.885071... | [] | null | null | null | null | null | null | 2.697162 | 0.252586 | null | CO_8591697845562680831406686 | 8591697845562680831406686554066982669559359926091978548276247415994977781523866077957631942295902040014975615333519251524921789313302398839417684586259999 | 8010269478538589610684345640298756129286652714520456022707302015533915696533167512017061875618887466369544172109474778038536396028699056013937582266509935 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.25208717,
1.40687451,
-1.93375684
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.37355534,
2.22347341,
-2.14191451
],
[
0.89191136,
0.74872139,
-2.71918057
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2082"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7067/MD_2674408952766348063047067.json | null | {"dihedrals": [219.0, 180.0, 197.0], "hash": "2674408952766348063047067617517386838428348197240911886013111492591911600653160934382048989952853912752169744262197080163413064812716514976924231926597361", "id": "MD_2674408952766348063047067"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062523624008511085736756 | 10625236240085110857367560270834109236753337753647822599116523677155177553939771080732427334189709024194244185576288952869034987011162765804095772415459751 | 2025-04-16T17:30:38 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.245393 | [
[
0.00076298,
0.00058935,
-0.00145302
],
[
-1.63583062,
-0.76749837,
-0.25912956
],
[
0.00085536,
0.00041388,
-0.00006419
],
[
-0.00109578,
-0.00207848,
0.00000873
],
[
0.3857271,
0.07994778,
0.25502957
],
[
1.58952112,
2.120017... | [] | null | null | null | null | null | null | 2.693355 | 0.285992 | null | CO_7812229555634079635656554 | 7812229555634079635656554936172885923975968373507233284278248950023284841457286035014195739317002218202392258360929340161012559777187814385031343535724075 | 9454607343103707789673537607043473560574647533953453452094072539769741156624271031249008207592611461836356223292556956836851789033895583957006086573857821 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.77141895,
1.62750092,
0.02459176
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.78175235,
2.43269431,
-0.52128494
],
[
1.87149387,
1.14587638,
0.99355134
],
[
0.47897856,
2.10207235,
-1.96803447
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_423"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8528/MD_3493649914746410549588528.json | null | {"dihedrals": [87.0, 180.0, 143.0], "hash": "3493649914746410549588528111200892696674113816420408536409906327993561323539226107726369842662610094246202397130354870521102137844969084793243772425323435", "id": "MD_3493649914746410549588528"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1020994078458179966920703 | 10209940784581799669207034531272748045510210492823405537798856748970659930351025246386245879815079143419999645622608470512466442642888742910039492031908409 | 2025-04-16T20:38:41 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.300976 | [
[
0.00157839,
0.0022499,
0.00077602
],
[
-1.27928389,
-0.75743624,
0.62214086
],
[
0.00075304,
-0.00057074,
-0.00064636
],
[
-0.00296477,
-0.00137406,
0.00170236
],
[
-0.00224534,
0.05710849,
-0.10344964
],
[
1.85036845,
1.98405... | [] | null | null | null | null | null | null | 2.736802 | 0.271249 | null | CO_6903872001875704857809181 | 6903872001875704857809181872143949497413773312293369176059101658791676591434985538018410195562275572844048943217823393329336007055456189922145529166816214 | 8923300878076925767524990295261992203949555846927223758397332524963430119945401725282789702567103727495619928610379813011069250033691045728277683708834317 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.53555556,
1.11834097,
-1.68211646
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.60931661,
1.99009221,
-1.92780177
],
[
1.4362241,
0.19719501,
-2.24786598
],
[
0.81462028,
2.66346039,
0.0216178
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1760"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2730/MD_6092405029246255855192730.json | null | {"dihedrals": [195.0, 180.0, 65.0], "hash": "6092405029246255855192730609395459990626294973658564017194280899882694722531649311944442695107790903150701962873941746393846736066339183359489033443487191", "id": "MD_6092405029246255855192730"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1020964724127441140138847 | 10209647241274411401388474560867522191037243645226621331860770892226218553089092771054170803835767906655567225552198853004238460038617427266289252468180407 | 2025-04-16T18:55:55 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.2871 | [
[
0.00100246,
0.00236485,
0.0005362
],
[
-1.24103346,
-0.76792049,
0.64470833
],
[
0.00063356,
0.00047968,
-0.00114271
],
[
-0.00309998,
-0.00054381,
0.00140186
],
[
-0.01437479,
0.06949968,
-0.1027366
],
[
1.80012578,
1.9877779... | [] | null | null | null | null | null | null | 2.702549 | 0.263451 | null | CO_6224064635907493357769705 | 6224064635907493357769705565656311013167947601688275215689943421530329534836381121493500159443737695789442740487833379131994410105612041573140230552683582 | 9471217546262100352247096164980663687325464843779785080051460247329730515559717007278619103355613845952257100239612546528322132755713821078964652602293402 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49562872,
1.15387433,
-1.72963791
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57834703,
2.01689236,
-1.96563169
],
[
1.35855954,
0.26605055,
-2.3391616
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1842"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0595/MD_4799803110837838731580595.json | null | {"dihedrals": [199.0, 180.0, 257.0], "hash": "4799803110837838731580595913317049422819317665112727176901192375720191133300496705371720210637320414391105693469358931315950877793578171882207730527888054", "id": "MD_4799803110837838731580595"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1021254008198018800314330 | 10212540081980188003143308264899126226522726886050134148807611152765159756257211154495053584773395722144537519285964021736092304461435936071622923708808250 | 2025-04-16T20:03:29 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.296221 | [
[
0.00088067,
0.00275339,
0.00035958
],
[
-1.23536303,
-0.75559277,
0.64186038
],
[
0.00024432,
0.00076887,
-0.00163018
],
[
-0.00349793,
-0.00027581,
0.00107694
],
[
-0.01159167,
0.05982024,
-0.10242514
],
[
1.84209003,
1.97676... | [] | null | null | null | null | null | null | 2.726355 | 0.263388 | null | CO_1316577198816104716091687 | 13165771988161047160916877983690489571994201821293879842104930834224759239744318082258650202074513564003315027754714178980683884420049645293124847113650457 | 10198133523702767550158236943852639839253312379313695899206146285596800395556591934038197149058905235171577254140994005167945311381948789667339070113368695 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.4971993,
1.15232844,
-1.7278661
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.58100977,
2.01420827,
-1.96253687
],
[
1.36098874,
0.26381115,
-2.33653497
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1839"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1572/MD_1063733646595934485321572.json | null | {"dihedrals": [199.0, 180.0, 239.0], "hash": "10637336465959344853215726904487109073039766895189457217036030996002043578093860770603625260815767773406368447704297152062854271041305757309982603169010495", "id": "MD_1063733646595934485321572"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1021262068022859099628175 | 1021262068022859099628175692050111135574269326865400686439647551739609015965323840051315564314758408207045636822416804863125450477493444316537996926288463 | 2025-04-16T21:51:46 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.1268 | [
[
0.00097305,
0.00050935,
-0.00102285
],
[
-1.65642684,
-1.02437632,
-0.40970677
],
[
0.00024567,
0.00084486,
-0.00048954
],
[
-0.00127889,
-0.00191114,
0.00029724
],
[
0.48946332,
0.26114274,
0.38515104
],
[
1.5150743,
2.281159... | [] | null | null | null | null | null | null | 2.761589 | 0.335905 | null | CO_2763358225795368988128310 | 2763358225795368988128310719527537239776866924893348601168734022622172462163597881468708696428685950178993578657136225128439475939580703101068056226206744 | 2463152846325692419229970868934154752401733833558338145245942043296039740592453288461544288836608467209599936423609699214242998869597879550237519412479204 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.62751872,
1.8944136,
0.12089409
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.65431852,
2.65944861,
-0.45137232
],
[
1.60604428,
1.64370552,
1.17761069
],
[
0.63509372,
1.80001106,
-2.08719592
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_223"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0062/MD_8297426411216112434580062.json | null | {"dihedrals": [71.0, 180.0, 143.0], "hash": "8297426411216112434580062630830281151825248382279769357977463078946736787024657663531437205147914580107308164211361387392727810734856358406089981757114103", "id": "MD_8297426411216112434580062"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1021497046143225678450699 | 10214970461432256784506999859496736287108758255268105115958385231843347205761045426758414360364277128831184231641451562706159805987121402064302792110871255 | 2025-04-16T17:25:18 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.037261 | [
[
0.00086439,
-0.00160897,
0.00181698
],
[
-1.70358397,
-1.08700939,
-0.47986523
],
[
0.00136603,
0.00032148,
0.0004358
],
[
0.00018189,
-0.0047059,
-0.00053394
],
[
0.5264748,
0.32608837,
0.43390219
],
[
1.65530194,
2.23230064,... | [] | null | null | null | null | null | null | 2.785804 | 0.366328 | null | CO_5635070375273605943395481 | 5635070375273605943395481746432213468728684843876534612175530987709773076064845270615763793987796689644536225367212353021782417639646753788407049242151130 | 6954563120022819454690980858437804438458962881837343632547433014761749256797321909033101514010609299674089568179040146060461779698636436100730602998796139 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.58234936,
1.96583673,
0.13395467
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61406954,
2.72037388,
-0.4431439
],
[
1.52264925,
1.77635235,
1.20172033
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_152"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8375/MD_8293962034991295197438375.json | null | {"dihedrals": [67.0, 180.0, 17.0], "hash": "8293962034991295197438375579364592443276376520850164803100892976908003472916576605673652326935971678594220041903601513811148439516299704921194640275883859", "id": "MD_8293962034991295197438375"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1021574519232322069890660 | 1021574519232322069890660294936463672793966737666098557156085547761115604022581404777708517308268535314250309173282235519617447429072608489220786705161250 | 2025-04-16T20:58:52 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.228205 | [
[
0.00068585,
0.00128429,
-0.00127869
],
[
-1.66615798,
-0.77349197,
-0.29689798
],
[
0.00013431,
0.00110906,
0.00039816
],
[
-0.00082958,
-0.00138367,
0.00103523
],
[
0.39963489,
0.07832295,
0.25445455
],
[
1.76745389,
2.022791... | [] | null | null | null | null | null | null | 2.714581 | 0.279689 | null | CO_2483085753553506925171326 | 2483085753553506925171326974988611365499699849926795124901749030038681313853093741866315590231288341473711055084793099535119210956408835057515739225095666 | 13103672726232200547982313006271937513384015597581725101555297381481082140816218452474063805112334872436861250198138818534964875761468182233583521665892310 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.77182939,
1.62409615,
0.02447456
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.78366502,
2.42645794,
-0.52277947
],
[
1.87075096,
1.14137492,
0.99287527
],
[
0.47897856,
2.10207235,
-1.96803447
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_430"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8661/MD_3385204885910860955368661.json | null | {"dihedrals": [87.0, 180.0, 185.0], "hash": "3385204885910860955368661836137481478040767712784114929436059058881004296247375969160960635058310582626832921713794269617208489166105122245740049783347914", "id": "MD_3385204885910860955368661"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062818152857722565690588 | 10628181528577225656905881825176466577821083702781241878189806561613914665708755252567515421334890169171335458657711694561933448692938556356483200566030201 | 2025-04-16T16:55:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.167905 | [
[
0.00112054,
0.00025848,
-0.001725
],
[
-1.69484795,
-0.89816248,
-0.37563658
],
[
0.00110649,
0.00013829,
-0.00015912
],
[
-0.00067341,
-0.00259067,
0.00004297
],
[
0.47009057,
0.17181575,
0.33317381
],
[
1.41500113,
2.2221152... | [] | null | null | null | null | null | null | 2.702977 | 0.319229 | null | CO_7373786151382254053785961 | 737378615138225405378596178332312996899342734864426177271087928191653805469043230715989756748100608296067105077256624240688357983110869641499758621991223 | 3290625231120777782181340307612649555262118991722236157777895472164608041112434905926276373360554902482392788020722939644188942017989662751206546607163679 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.70210218,
1.76350493,
0.08403421
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.71806367,
2.55204622,
-0.47594355
],
[
1.74336685,
1.39854529,
1.10641561
],
[
0.5518475,
1.95283294,
-2.03895351
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_313"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9763/MD_6450436494232481812329763.json | null | {"dihedrals": [79.0, 180.0, 83.0], "hash": "6450436494232481812329763001158756840857080280622125788015570237238794196564475846849328683460701225881674070023328038065586860258902605589623289286505555", "id": "MD_6450436494232481812329763"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1062821962812258720836568 | 10628219628122587208365685892982172556009679828942837121940368400872732480198201942947449178299696745703153889381191832808822224268577562792466175862123543 | 2025-04-16T15:42:55 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.230269 | [
[
0.00049413,
0.00139338,
-0.00110477
],
[
-1.66443704,
-0.71864218,
-0.25888494
],
[
0.00043362,
0.00175217,
0.00017863
],
[
-0.0017005,
-0.00089687,
0.00029364
],
[
0.38623598,
0.03894681,
0.23567782
],
[
1.81317608,
1.9989321... | [] | null | null | null | null | null | null | 2.727052 | 0.284753 | null | CO_1152611326784128456750167 | 11526113267841284567501672844073309518477076955895412862034473611661897737239917577691708197223479533938985584164316493961643978216922644709646514850498155 | 7124732712456717045705724644087300639249726999634934433284511220470492408733361877592124358412831674784288641352685906948673394970766562716754166138362327 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.80217006,
1.55938135,
-0.01305244
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.81081992,
2.37039614,
-0.55322502
],
[
1.92693964,
1.02130777,
0.92278863
],
[
0.44688747,
2.17443659,
-1.92448602
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_451"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9009/MD_8485054688514029208109009.json | null | {"dihedrals": [91.0, 180.0, 11.0], "hash": "8485054688514029208109009303708282131371093435957585939180337425233993327417696324681512655703401153740035364520248167671438814282183843502881372044054518", "id": "MD_8485054688514029208109009"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4703732075137902543229606 | 4703732075137902543229606828512572328049699860421035550394412867147213968886214023568879757546512810826418561695596833291100842153629531648569175100192149 | 2025-04-16T16:25:12 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.138088 | [
[
0.00120586,
0.00049965,
-0.00163389
],
[
-1.71949056,
-0.94579535,
-0.43302615
],
[
0.00049264,
0.00011314,
-0.00005215
],
[
-0.00112924,
-0.00250221,
0.00061033
],
[
0.50067417,
0.22739883,
0.3577772
],
[
1.52207516,
2.227179... | [] | null | null | null | null | null | null | 2.740822 | 0.333532 | null | CO_1318649399042420880028713 | 1318649399042420880028713878322934913038896272271186573769965414732868464936660359846729402579867479887782493555448185197132715889289965672260252919719772 | 4436987725998484365401017900894299302793733474605856732345332208157040950428332483266389909181899914220040431963552089964610591738134887676073892098040793 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.66456356,
1.82942156,
0.10602904
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68592114,
2.60597956,
-0.46072336
],
[
1.67375672,
1.52199523,
1.14779153
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_257"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2063/MD_1168073154881332359512063.json | null | {"dihedrals": [75.0, 180.0, 47.0], "hash": "1168073154881332359512063228953368618319127955738105136748073899997276013178045891735201713018668027960565534085277952500798691482077814508570481005867904", "id": "MD_1168073154881332359512063"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4693370769366785436908825 | 4693370769366785436908825775499767220793677749217452175811419092320979825323078411470707928292931908996830067132950162343773487023803346947381659443976636 | 2025-04-16T18:03:25 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.231329 | [
[
0.00045623,
0.00201134,
-0.00079477
],
[
-1.44949674,
-0.47657978,
0.29225779
],
[
0.0009158,
0.0001011,
0.0002921
],
[
-0.00252163,
-0.00112442,
-0.00020849
],
[
0.19824524,
-0.11153271,
0.07601014
],
[
1.92010438,
1.87756019... | [] | null | null | null | null | null | null | 2.69186 | 0.265064 | null | CO_8304121065127179291987892 | 8304121065127179291987892262280692654039803652640719448417625583435535280439578611109808386016893344134492739441997345680369111718465141142439582273840005 | 6847569104555615093868886716032178811275514366702300938545633216077672568539196808208865407688920125603072262990995203188119979137313039071375403598514627 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.92463251,
1.01937369,
-0.74839108
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92064854,
1.91904241,
-1.15651266
],
[
2.17571861,
0.00062411,
-0.46681049
],
[
0.3327007,
2.80061465,
-1.08567208
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1085"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4899/MD_1340430454725533104084899.json | null | {"dihedrals": [139.0, 180.0, 215.0], "hash": "13404304547255331040848997137090717616114859739467148769564606224121085750248324244447529440553233685233944281598165175117436409428704729129760473782168611", "id": "MD_1340430454725533104084899"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4710167814384893294588208 | 4710167814384893294588208298868571165741238397811872157291313797275624312063678501235119182377367023187718639271447606969860698496960824756376678499816078 | 2025-04-16T21:26:02 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.200889 | [
[
0.00085626,
0.00088902,
-0.00157633
],
[
-1.67778181,
-0.8443152,
-0.33083974
],
[
0.00085222,
0.00103028,
0.00027711
],
[
-0.00148603,
-0.00217343,
0.00037535
],
[
0.44796482,
0.11767207,
0.29806795
],
[
1.44310648,
2.1980700... | [] | null | null | null | null | null | null | 2.702592 | 0.310932 | null | CO_5898160032251425092283387 | 5898160032251425092283387869979877673411702985096608093291779573203515128153836385676649684877324200119076127998999419706710229327332735237296176956991989 | 181627408622147416185881625750112978754286711688270672392412729652729738436563413984098575909540559752407091817216282855504297870900385187555143586490352 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.7397795,
1.69235202,
0.05520634
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75349383,
2.48777956,
-0.49900471
],
[
1.81204114,
1.2680241,
1.05278597
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_395"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9891/MD_5866915941468987401389891.json | null | {"dihedrals": [83.0, 180.0, 275.0], "hash": "5866915941468987401389891115486308186077451236906059738376464001463162151694926575359389048522752205775799998610560700501900028854196607618078554151878890", "id": "MD_5866915941468987401389891"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4712603694460350230270897 | 4712603694460350230270897158567742334510268528715588656120424365269270803643402951160856449662100647054694212301540588953036017360605446338891647258339171 | 2025-04-16T16:26:36 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.301687 | [
[
0.0009544,
0.00272076,
0.0003278
],
[
-1.23612207,
-0.74482884,
0.64272373
],
[
0.00016842,
0.00070384,
-0.00160118
],
[
-0.0033138,
-0.00033773,
0.00108111
],
[
-0.01022481,
0.05365518,
-0.10661632
],
[
1.8942111,
1.95756487,... | [] | null | null | null | null | null | null | 2.752088 | 0.260342 | null | CO_7886056188947856851041334 | 7886056188947856851041334443924266007742728092241070826629876974662218014438518923238377680651505955301255941605521152348889469728587265639070014213110654 | 10735423009218680033985793960547017074173351234530395174967585911932220607550056922863098834126685349867252135867630675230688880442445901801353064086517090 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49674884,
1.15254826,
-1.72830486
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.58059054,
2.01430628,
-1.96287129
],
[
1.36015921,
0.26431894,
-2.33729028
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1837"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4066/MD_4171755975399934460694066.json | null | {"dihedrals": [199.0, 180.0, 227.0], "hash": "4171755975399934460694066254747808840343087140321933299477059349391639642602328204436585064470938510009636367294205903957087749750430891179150511736100325", "id": "MD_4171755975399934460694066"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4721255037087990650408323 | 472125503708799065040832374299484087551019384751368162584468672609290866099484884656464480326258210910809937663860272650593460524710810502071331366296428 | 2025-04-16T20:41:37 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.222557 | [
[
0.00061135,
0.00097967,
-0.00111979
],
[
-1.64256228,
-0.564855,
-0.11283472
],
[
0.00059225,
0.00059975,
-0.00014999
],
[
-0.00086522,
-0.00204054,
-0.00011301
],
[
0.33197339,
-0.04877114,
0.1962887
],
[
1.83006668,
1.897502... | [] | null | null | null | null | null | null | 2.655203 | 0.264049 | null | CO_1058505062556403691268255 | 10585050625564036912682551480455175602237983055976232708953345397665918663319269171940301777226640859955211818899486376583090028599963789591569996770423274 | 13301935503616664035833345291699656695132358464390402506291339211180684687412246090666559703529473402396853802570205458706074457841721568430642092560677353 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.87320378,
1.38539955,
-0.14657207
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87225495,
2.22558647,
-0.65867373
],
[
2.06146008,
0.69440786,
0.67108778
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_632"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7634/MD_1044597765927338582877634.json | null | {"dihedrals": [103.0, 180.0, 197.0], "hash": "10445977659273385828776345186028039416939276706047528455616361963231991356096325623176926487669158515620541136673287463763988471337134023507010444792277115", "id": "MD_1044597765927338582877634"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1064193105751398987028320 | 10641931057513989870283203675070769734883508105825747009485631449905371679268077965506321431725003380977164394374582714611573243301042797733936925159994400 | 2025-04-16T21:52:07 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.210664 | [
[
0.00096755,
0.00092964,
-0.00146782
],
[
-1.69604631,
-0.82346972,
-0.34955292
],
[
0.00028073,
0.00070028,
-0.00024511
],
[
-0.00082121,
-0.00179598,
0.0005695
],
[
0.43826221,
0.12784372,
0.28705619
],
[
1.68805788,
2.084878... | [] | null | null | null | null | null | null | 2.724842 | 0.292425 | null | CO_5637857916875454803087877 | 5637857916875454803087877630147288168965416545471326468671818354872216947108523674078782502183593426695544020106145437362458940605746804497314464951386355 | 1329780866214510844895061077290245354297555270614091814827335961335411819138544937288670312230065438583614646523810956612928722065403396901588825330093176 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.73791895,
1.69259977,
0.05763121
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75210281,
2.4877006,
-0.49603404
],
[
1.80837267,
1.26791949,
1.0551311
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_383"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1667/MD_8519814142033499547591667.json | null | {"dihedrals": [83.0, 180.0, 203.0], "hash": "8519814142033499547591667127244199120987208921526538966124974950785185706476197441726681193615557201432440775706099799571993916487096901277811091460596830", "id": "MD_8519814142033499547591667"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1064236153148387830673873 | 10642361531483878306738737162531853018928468575267824936383128079657394693668274298977084030664309424303162008734475305232639435799443844894214959763661520 | 2025-04-17T17:45:49 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,660.885609 | [
[
0.001681,
-0.00023173,
-0.00143157
],
[
-1.72348454,
-1.16609244,
-0.51990044
],
[
0.00128784,
0.00009635,
0.000128
],
[
-0.00036246,
-0.0042694,
-0.00013958
],
[
0.57963733,
0.40057642,
0.50117462
],
[
1.37381682,
2.37660997,... | [] | null | null | null | null | null | null | 2.763056 | 0.398437 | null | CO_1150024002488114199549993 | 11500240024881141995499936355828672824947600851558618691183027789917445709353909939367735092794698354050536213349096527817931507148708754937594553851549144 | 8175349723694353788370312037683642203947361578374421988719657169670848782741736400527802381017958536807741006731835909768910246337566897224626433759798506 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.53974353,
2.03440604,
0.13800239
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57584031,
2.77891689,
-0.44433689
],
[
1.44382847,
1.90485342,
1.21197681
],
[
0.72709692,
1.64658119,
-2.11182272
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_140"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3761/MD_9353422885681661236083761.json | null | {"dihedrals": [63.0, 180.0, 245.0], "hash": "9353422885681661236083761429107391685983244405467367137580853965028554730848519735869680503700074476088733039324590810665051578917884583178639052927177016", "id": "MD_9353422885681661236083761"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4722902970310910421368952 | 4722902970310910421368952913519452957422302954074795239815673718085780324211304456313840330798151329055764457167687918009789678177520258176321693019631516 | 2025-04-16T16:09:21 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.317489 | [
[
0.00095268,
0.0021701,
0.00005815
],
[
-1.34064446,
-0.75056803,
0.58429163
],
[
0.00027137,
0.00014856,
-0.00089176
],
[
-0.00324378,
-0.00098257,
0.00106766
],
[
0.03732479,
0.02434047,
-0.08008983
],
[
1.89309523,
1.9863919... | [] | null | null | null | null | null | null | 2.771756 | 0.271543 | null | CO_7710884562689142034974800 | 7710884562689142034974800814452291324988409847411911825801708313320400521666277996682132880779127846742218856529926662647758001467526896578338157804535075 | 12974233385155986366568117439708091282612498697442649678873362451154618605909796083149285399796353685286877633502069806877964690755923260777048066899684856 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.61339894,
1.05631303,
-1.57592076
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.67336916,
1.9403931,
-1.83839243
],
[
1.58502626,
0.07852779,
-2.04660263
],
[
0.71634202,
2.7439843,
-0.1067141
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1659"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0849/MD_1001267135789288106400849.json | null | {"dihedrals": [187.0, 180.0, 59.0], "hash": "10012671357892881064008497354389692230363116302671137889704275240875870736037188654378193282670128553131369550118178012284316914763420650896704791863797985", "id": "MD_1001267135789288106400849"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4736990413800139073276042 | 4736990413800139073276042764201160747146906066807477026606714785513552794798283228586619304384727351287192981793400111145305783894053538077271361097010335 | 2025-04-16T17:59:53 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.319811 | [
[
0.00070176,
0.00216394,
-0.00015994
],
[
-1.39681992,
-0.71022825,
0.54042983
],
[
0.00056615,
0.0005646,
-0.00077911
],
[
-0.0031422,
-0.00083893,
0.00120877
],
[
0.0851545,
-0.0229761,
-0.06710704
],
[
2.08400375,
1.90928212... | [] | null | null | null | null | null | null | 2.869613 | 0.266541 | null | CO_1006961429072744286384378 | 10069614290727442863843786226177766544574710228572570554304418788018326756377195829632131567730043345890618491844846570390218019487719497164456507256591750 | 7146758779490240069098809078755536602506108093489238648594018104271922660243542540315987505283326921126709642529270626549716020686471872960736566145674023 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.68175603,
1.01153651,
-1.46558483
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.72696843,
1.90656154,
-1.74880075
],
[
1.71687949,
-0.00834984,
-1.83558666
],
[
0.62523935,
2.80552686,
-0.24997821
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1554"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9289/MD_1050488491916978850489289.json | null | {"dihedrals": [179.0, 180.0, 29.0], "hash": "10504884919169788504892893740202260566160837597070704744007851867024454260511111231072874350297382825655855839323567542597321900285066908085110918913521634", "id": "MD_1050488491916978850489289"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1065968801809569801161805 | 10659688018095698011618053765956311143772758174907321903043434209900038915029255663198922910881439625897376879758889541301031227219450128025524144731822217 | 2025-04-16T17:11:10 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.247494 | [
[
0.00075112,
0.00289746,
0.00038793
],
[
-1.15286293,
-0.74630784,
0.71200993
],
[
0.00001803,
0.00137,
-0.00196677
],
[
-0.00381451,
0.00006348,
0.00131831
],
[
-0.03594195,
0.08021725,
-0.12734497
],
[
1.69631434,
1.99145564,... | [] | null | null | null | null | null | null | 2.636671 | 0.261915 | null | CO_4286996979396624541405250 | 4286996979396624541405250360442150048410049034202341312332422899010784808727151860100701913511767592916497149064945795430644774454744010775418316076220413 | 1403947908103421375748878130474669725314129304301558487389130819096783675054774550232772165051681503030097894646127954821709741722325677090961393452175852 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.35784789,
1.29045746,
-1.86186662
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.4655781,
2.12536475,
-2.07710539
],
[
1.09288535,
0.52852416,
-2.58879756
],
[
1.02494961,
2.45207671,
0.22383286
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1966"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6052/MD_7737010831165930557526052.json | null | {"dihedrals": [211.0, 180.0, 101.0], "hash": "7737010831165930557526052558762510364187138347125664342083281804172894650258902204582569533996582683251250644615892167457658150780499446078756296596632964", "id": "MD_7737010831165930557526052"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4735495241133594753856649 | 4735495241133594753856649025595173379790931732328846983709737845547504720213774550247523766076553639251659149030019693899335969797075042846200291661197773 | 2025-04-17T17:35:57 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.173745 | [
[
0.00104026,
0.00077563,
-0.00120744
],
[
-1.66296172,
-0.95599585,
-0.39021264
],
[
-0.00019217,
0.00067084,
-0.00031888
],
[
-0.0008652,
-0.00162554,
0.00081425
],
[
0.45906725,
0.20992201,
0.33839993
],
[
1.65552036,
2.16962... | [] | null | null | null | null | null | null | 2.746951 | 0.310933 | null | CO_7746219941456493154919112 | 7746219941456493154919112467778197948139479094334413032667534264657024107348712966478140596758184832182092332905595530696288456145266780020959625716618312 | 9583870747060050489202495579510467218351057766919104038739495156505938068797622140042134517761394649670727668586649044613042900446479525173434074770070990 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.66624717,
1.8259921,
0.10552465
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68899752,
2.60075755,
-0.46091225
],
[
1.67710014,
1.51597563,
1.14658872
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_277"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5046/MD_3756419030755748085385046.json | null | {"dihedrals": [75.0, 180.0, 167.0], "hash": "3756419030755748085385046228054251296414435731730931225133293916137759793123830227908528062284814650319533119172903749258674843156890123291068484958360979", "id": "MD_3756419030755748085385046"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4737667675055189439739163 | 473766767505518943973916377721860548231154138913216381041676306709855531875829667984582800966447648112836492294165408254219045467811120522250801207936949 | 2025-04-16T17:43:54 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.255989 | [
[
0.00078524,
0.00322853,
0.00031895
],
[
-1.13158024,
-0.68884378,
0.72102355
],
[
-0.00022046,
0.00134359,
-0.00146977
],
[
-0.00357359,
0.00040635,
0.00047399
],
[
-0.05300649,
0.066042,
-0.15528133
],
[
1.91685311,
1.8763948... | [] | null | null | null | null | null | null | 2.728887 | 0.253098 | null | CO_5398499263307858022310226 | 5398499263307858022310226080307106485467601165974685866028149712303752016789226985762662109963408826135021495813530917405936769664664341226768393220702639 | 5682584739529285157304184226893325263718932831528031339031303378991791948615824800173440981867173478352434206598092005442623583174819326626382287844933587 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.30364168,
1.34845232,
-1.90176609
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.41735371,
2.17519075,
-2.11359484
],
[
0.99085233,
0.63746801,
-2.6607427
],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2032"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5357/MD_1275276776890976831445357.json | null | {"dihedrals": [215.0, 180.0, 197.0], "hash": "12752767768909768314453573715792588926493681010484753428551907616770652959623945616852800500347471662408333488695850443688701280521164730590448871696963727", "id": "MD_1275276776890976831445357"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4749698234971456697197395 | 4749698234971456697197395287907886978780257803467633992391617123157218145117215094893831305546895558269062927455495970692431757973642519752435858000349523 | 2025-04-16T18:47:35 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.271561 | [
[
0.0008232,
0.00314319,
0.00035462
],
[
-1.15209545,
-0.6974268,
0.68860092
],
[
0.00018293,
0.00116463,
-0.00154781
],
[
-0.00389611,
0.00034028,
0.00079916
],
[
-0.04779026,
0.06683508,
-0.13799215
],
[
1.89289,
1.90574181,
... | [] | null | null | null | null | null | null | 2.72262 | 0.255303 | null | CO_1544884885403771917763302 | 1544884885403771917763302505816748298132776992318234524110157940049523421331697810268528306530580247538788516880824132296074242826998371703445027292775075 | 684405861449781569408974376724140257887547676947258552890109827628601838249865289219986880577371195868673082818326852131315806405845430067666903932459474 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.35487774,
1.29317083,
-1.86431269
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.46073577,
2.12975409,
-2.0808409
],
[
1.08902274,
0.53208357,
-2.5917382
],
[
1.02494961,
2.45207671,
0.22383286
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1984"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5596/MD_5310075131113057653885596.json | null | {"dihedrals": [211.0, 180.0, 209.0], "hash": "5310075131113057653885596281752465997227563411282223060754394679462455024668112719026437304652226924291285987769299340009712108491902490007424862946686791", "id": "MD_5310075131113057653885596"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4749148378526837674474691 | 4749148378526837674474691261838889251326039623201077866810404501997329442776270045032550584238031242512332803071051720382565847789187843678325462047698968 | 2025-04-16T19:57:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.229376 | [
[
0.00045689,
0.00126263,
-0.00107744
],
[
-1.49702136,
-0.46862634,
0.17288688
],
[
0.00113404,
0.00006871,
0.00024754
],
[
-0.00227265,
-0.00227331,
-0.0006247
],
[
0.2213066,
-0.11165933,
0.11220831
],
[
1.66172464,
1.9447414... | [] | null | null | null | null | null | null | 2.564163 | 0.270545 | null | CO_2941320003495679217545089 | 2941320003495679217545089733756886416589146505649725795583062547936901047904119117847045572807602750529109748872655695246080139265609766591076340568868098 | 9249669421887603878761172913059281029634340065205150328603216771164239422512902423812851418739641504995997044222412585717625283013407255385502327214001854 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.93553846,
1.14614915,
-0.45129662
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92844448,
2.02415874,
-0.90906786
],
[
2.18705085,
0.24165311,
0.09675902
],
[
0.3118724,
2.65501841,
-1.41457987
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_897"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0931/MD_1313406645805909199140931.json | null | {"dihedrals": [123.0, 180.0, 287.0], "hash": "13134066458059091991409313694060826195658501305651201346319763985406366140369851441598138889261233687513981853172070595873802686529426167818453819264123437", "id": "MD_1313406645805909199140931"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4756888701512175498122112 | 4756888701512175498122112151285775734550150251335035351716492315650576544960642751490946076464215069366153215640003826923180348541055418122536777592449191 | 2025-04-16T16:55:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.21988 | [
[
0.00072045,
0.00054504,
-0.00161211
],
[
-1.65787044,
-0.61377474,
-0.16147098
],
[
0.00142246,
0.00001613,
-0.00054005
],
[
-0.00128048,
-0.00245702,
-0.00085464
],
[
0.37139294,
-0.02083165,
0.22890291
],
[
1.54743448,
2.051... | [] | null | null | null | null | null | null | 2.621996 | 0.286763 | null | CO_7004800695773184647396871 | 7004800695773184647396871180802235290105072128164646609282435689957615933132643632296513161615647889166578844951310856958294682071620013729503126245733343 | 5312058206719255343858849664324511478061707043741532603073819577676547835588270283174790905945005211444419478776374372984414135517259851578467804255631658 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.85182003,
1.44587208,
-0.09679781
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85154555,
2.28084036,
-0.61655136
],
[
2.02211157,
0.8057908,
0.76497259
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_591"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3335/MD_5565872116907590642423335.json | null | {"dihedrals": [99.0, 180.0, 251.0], "hash": "5565872116907590642423335962106526711857224366298389264368842160871347476311211351047022759828137110203777966381035184409592315978168094738789886447689141", "id": "MD_5565872116907590642423335"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1024188031416918451773435 | 10241880314169184517734355046151657867824581899352606954439741686207721482922307247608962796818220367911900600129910962764566254064743032700641040773554446 | 2025-04-16T19:07:32 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.206824 | [
[
0.00044651,
0.00109175,
-0.00128705
],
[
-1.65670353,
-0.56419988,
-0.1237788
],
[
0.00089937,
0.0006098,
-0.00008215
],
[
-0.00129854,
-0.00193957,
-0.00030543
],
[
0.356402,
-0.04905352,
0.20718971
],
[
1.6921837,
1.96677097... | [] | null | null | null | null | null | null | 2.627468 | 0.272868 | null | CO_1304765739856073158493112 | 13047657398560731584931129929862955972076429295853985179636299408210381969954256689811398484004483654240708640465532491627224292932811232131387118306469691 | 2626596673864370096322297893423210441568320102705246157103597218307298448368127544011821451926805574347354938270953601211823121565308491871081837968131400 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.87383543,
1.38553308,
-0.14794033
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87235657,
2.2263231,
-0.66030024
],
[
2.0629834,
0.69461148,
0.66958228
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_636"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2243/MD_1049485890340566916422243.json | null | {"dihedrals": [103.0, 180.0, 221.0], "hash": "1049485890340566916422243905101479473790773536286367795518803311088755841651509474834908265374006915616864387158814773818627932768407243483464115976626132", "id": "MD_1049485890340566916422243"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1066433515420517879369669 | 10664335154205178793696690016403540625395838676396186787412420961481740034588839990049962805292050700761136424172858399121416548538082860035081374112430476 | 2025-04-16T21:52:07 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.253022 | [
[
0.00121961,
0.00279146,
0.00099554
],
[
-1.12012027,
-0.6648841,
0.72220782
],
[
0.00068585,
0.00055171,
-0.00170212
],
[
-0.00356189,
-0.00051755,
0.00166936
],
[
-0.06431406,
0.0760809,
-0.15838685
],
[
1.76717049,
1.9320218... | [] | null | null | null | null | null | null | 2.654248 | 0.261366 | null | CO_2704637077631935545245094 | 2704637077631935545245094439857693092995376058294153001261773825842476973433948505778843734399394165444042648385011801105256462041388199988397115357544917 | 6762823959800783744854892290997924432722578033917687711916039127077688935123138423659589755531087487836969857339230764865641089658176282033404338451778544 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.24982123,
1.41021871,
-1.93515185
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.36904616,
2.22962042,
-2.14458574
],
[
0.8891337,
0.75317355,
-2.72130809
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2055"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0688/MD_1119621069821547849370688.json | null | {"dihedrals": [219.0, 180.0, 35.0], "hash": "11196210698215478493706885943417702758951553968922573898084561089042827532486060098823364592545941178335882959104720720856733737221429802400546112779140826", "id": "MD_1119621069821547849370688"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1066487315737543103570981 | 10664873157375431035709811026510004187180155066739635781655096585891585985848882562580199877964483175021558344574857542755659583640206676386461428360155352 | 2025-04-16T16:10:10 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.313131 | [
[
0.00084967,
0.00247918,
0.0001311
],
[
-1.30610183,
-0.75680599,
0.60854041
],
[
0.00055076,
0.00055509,
-0.00121911
],
[
-0.00336938,
-0.00055252,
0.00122123
],
[
0.02068567,
0.03529595,
-0.09062223
],
[
1.88073833,
1.9814260... | [] | null | null | null | null | null | null | 2.757987 | 0.264159 | null | CO_1141348919307854461372989 | 11413489193078544613729899410415794267928605814647465377202181880833197959096823746551857996765661695565214984235508041648929311598009433901321698894564341 | 8027105512592653960722220315065635139129878708011837310961723418019614053849307074023894886439735190740442994622296657066973940067840103458847755779295004 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.57708,
1.08399257,
-1.62789725
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.6450581,
1.96122156,
-1.88006208
],
[
1.51472207,
0.13226204,
-2.14628002
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1739"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7758/MD_3812315645523134619257758.json | null | {"dihedrals": [191.0, 180.0, 239.0], "hash": "3812315645523134619257758465691340762256944732476514557997472624992029356948159164046122003742024027303680169673045981414910415474553446597555200926376351", "id": "MD_3812315645523134619257758"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1067225828606938686727230 | 10672258286069386867272304286499717648441087589729065635959921513757495861132567577547237838347221384072252967428152337124415016305201260877749939804834173 | 2025-04-16T21:51:00 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.230115 | [
[
0.00059286,
0.00107217,
-0.00126757
],
[
-1.64724404,
-0.68053565,
-0.20138821
],
[
0.0009457,
0.00094418,
0.00033371
],
[
-0.00167802,
-0.00199791,
0.00021783
],
[
0.37826572,
0.00384486,
0.23121563
],
[
1.49732643,
2.0914405... | [] | null | null | null | null | null | null | 2.636378 | 0.289993 | null | CO_6182562911332240246420988 | 618256291133224024642098874915479700918941810923247787591595279504046000206974731040536460645113543483960661326829370741069943158635250379647946786190239 | 1778929889974251089557022499508546255189299073457221162272744953339634880194967131645595004966171144706162951365674108770623572110357669856647202091186181 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.82988674,
1.49992078,
-0.05578126
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83393114,
2.32256155,
-0.58690071
],
[
1.97978773,
0.90930571,
0.84416751
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_545"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5686/MD_1142709922075865162445686.json | null | {"dihedrals": [95.0, 180.0, 275.0], "hash": "11427099220758651624456865926760808961326884021402311481265325802199259761851223322943953274382257078926901624483464373304814598393028835502696914839958210", "id": "MD_1142709922075865162445686"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4780579264837141709171408 | 4780579264837141709171408513506964622770127545082519514390952176512703040377679107081007610625624698155371164889364129786714131214975980678719733051401789 | 2025-04-16T21:37:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.209415 | [
[
0.00054805,
0.0029893,
0.00040518
],
[
-1.06565371,
-0.72819526,
0.88911264
],
[
-0.00010192,
0.00154069,
-0.00086118
],
[
-0.00370021,
0.0005652,
0.00061532
],
[
-0.05884395,
0.0847235,
-0.25464168
],
[
1.68071775,
1.93478339... | [] | null | null | null | null | null | null | 2.633583 | 0.254055 | null | CO_3886457517541403227150612 | 3886457517541403227150612981424559448529596480589074967465673382876118630604756114870457835913292658312015289676688048629910008670305776284463940229579056 | 8188750171582436176010822240605660737402430610572760927731243703373391531621234497150109169331837080535659023539525631329219275990444735462450913192745307 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.09950342,
1.59243183,
-1.99473539
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.2428903,
2.37829775,
-2.19779503
],
[
0.599036,
1.10034291,
-2.82446923
],
[
1.29244172,
2.11573175,
0.35578217
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2227"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8496/MD_9883692188227346162278496.json | null | {"dihedrals": [231.0, 180.0, 167.0], "hash": "9883692188227346162278496952305486149141662375493654435392100144098755843448387061508156537970847597017034758915484687924349935896922302905444183420307751", "id": "MD_9883692188227346162278496"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4778481939638714374803311 | 4778481939638714374803311806707482901046846830892554120210960267127645354076537164405440131724261266589503180748727190347414886521226833839537180824639035 | 2025-04-16T16:44:56 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,660.74764 | [
[
0.00203111,
-0.00059323,
-0.00108555
],
[
-1.72665693,
-1.22992912,
-0.54623565
],
[
0.00152018,
-0.00089291,
0.00001134
],
[
0.000289,
-0.00446459,
-0.00001045
],
[
0.59728325,
0.47125339,
0.55381366
],
[
1.37323745,
2.408039... | [] | null | null | null | null | null | null | 3.233081 | 0.435766 | null | CO_7108479691359920304838203 | 7108479691359920304838203532106697902652455753842563101037525587150289468215372801251302250544575343867006847597839463078074531910219316600202876284771114 | 984314684959094711738111047107118626096064401843548836423871063362501704562029622619535543598103881578594598305466844124840092424378335088395959565191863 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.49298408,
2.10359616,
0.13801815
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53374908,
2.83854776,
-0.44785215
],
[
1.35837054,
2.03311777,
1.21327902
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_89"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1239/MD_1653652104290063915521239.json | null | {"dihedrals": [59.0, 180.0, 239.0], "hash": "1653652104290063915521239105511950284255338558288795268995885441236910880638148731232209836085544052999502109711760245628623288285418463530265088864893208", "id": "MD_1653652104290063915521239"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4760413010937572284603223 | 4760413010937572284603223792372708649585907486982794566903592707700969324211098099947644353128731612766366294158515424495902239503894662305951420358392451 | 2025-04-16T17:56:50 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.303228 | [
[
0.00066767,
0.00200962,
-0.00040592
],
[
-1.41356666,
-0.71907451,
0.46450414
],
[
0.00074077,
0.00055619,
-0.0004576
],
[
-0.00299078,
-0.0008667,
0.00122864
],
[
0.08981619,
-0.00673739,
-0.01441899
],
[
1.84334276,
2.003114... | [] | null | null | null | null | null | null | 2.747244 | 0.267082 | null | CO_9659757052112674370883525 | 9659757052112674370883525493792824053700967589752040108000312579164788110987523836032879665576516036339640357032489075943214277391615917603116854986680021 | 6257178923779408378404703433593990323953746855561029067856435869143415722961576385566122353260303662844756244112902251020600862735972041391475543357258471 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.74352378,
0.9813807,
-1.34870036
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77476524,
1.88445061,
-1.65722132
],
[
1.83597528,
-0.06795508,
-1.6110421
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1463"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7703/MD_1177718006071418311817703.json | null | {"dihedrals": [171.0, 180.0, 83.0], "hash": "11777180060714183118177037584918589058465803396841687141068084691409847503217351135450135026697150842062578831475976571920762350503201904836907523986189887", "id": "MD_1177718006071418311817703"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1025168811303156719394937 | 1025168811303156719394937411530723722274410784683271842970211589133556620369496338827988859758507122128634813987904376381602968459022405594888550159669574 | 2025-04-16T20:34:49 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.250472 | [
[
0.00038078,
0.0023202,
-0.00105553
],
[
-1.37747244,
-0.56781365,
0.34519275
],
[
0.00105038,
-0.00023988,
-0.00034989
],
[
-0.0024057,
-0.00072485,
-0.00021452
],
[
0.12934002,
-0.05187865,
0.06130782
],
[
1.77074894,
1.96230... | [] | null | null | null | null | null | null | 2.651455 | 0.262183 | null | CO_1252638823667530942293231 | 1252638823667530942293231272906927896842725502773531532540698976654167013033693083060107896349138562790642174825886772323103894253506207677719502439266347 | 4336286709676327104866163920265403782643606471208248784412195499616125648246837029817049173404254345715120811425334153702251903648454124200068542850759005 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.89687414,
0.98216836,
-0.91120175
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.89854774,
1.88796604,
-1.29348095
],
[
2.12667554,
-0.07076636,
-0.77734314
],
[
0.36525323,
2.84390413,
-0.91339862
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1165"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7391/MD_4346500234743887425087391.json | null | {"dihedrals": [147.0, 180.0, 95.0], "hash": "4346500234743887425087391873126431860860982296987166276354678628799560596384823712367476709829880314490015790515813254058787960753079378912811835283346127", "id": "MD_4346500234743887425087391"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1069925261395271278082148 | 10699252613952712780821484546978109614943859588273398050630652834967295371848254849873290153761659592606479725058448793066693206046212733977644909564790010 | 2025-04-16T18:47:35 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.237739 | [
[
0.00055585,
0.00234579,
-0.00066722
],
[
-1.41399005,
-0.59035879,
0.37381058
],
[
0.00054056,
-0.00042132,
0.00009328
],
[
-0.00232207,
-0.0011512,
0.00053562
],
[
0.14709445,
-0.07464836,
0.03489707
],
[
2.11504424,
1.824826... | [] | null | null | null | null | null | null | 2.835073 | 0.26235 | null | CO_6092975950644608366758495 | 609297595064460836675849544905649232021715131005513115664567485391848502487398915383784126080203359954980982983588850463727983150895485279875023019582935 | 306976232331676658643153037153825348243323747382874749610634957236229076361693571730626796886454642526132920256529923717284630593817105409713150786322527 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.85453755,
0.96347333,
-1.06808112
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.86325675,
1.87172795,
-1.42673316
],
[
2.04806694,
-0.10479297,
-1.07466941
],
[
0.41181488,
2.86626744,
-0.74035618
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1281"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1355/MD_1161442039658973841881355.json | null | {"dihedrals": [155.0, 180.0, 191.0], "hash": "11614420396589738418813554511958354802066750732728302873628196475075583793576131306097107403816211131067648881692323083857587212885238348739201444479650340", "id": "MD_1161442039658973841881355"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1024844642247422020107372 | 10248446422474220201073729209034464964435144925219382282294070024614925281252624408828357197013083592633233719992946261167488250600505951936483525261099128 | 2025-04-17T18:26:41 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.297705 | [
[
0.00054481,
0.00201265,
-0.00052403
],
[
-1.4169333,
-0.69886107,
0.4305979
],
[
0.00094723,
0.00062619,
-0.00051459
],
[
-0.00287187,
-0.00076982,
0.00137966
],
[
0.10068148,
-0.01387177,
0.00317713
],
[
1.83711458,
2.0014881... | [] | null | null | null | null | null | null | 2.740998 | 0.264636 | null | CO_1285575376559682725450386 | 12855753765596827254503862113932508504458605963458894232364445083929702949847160440288759026751272828253408104403509399185492777454072398639991223847166185 | 1518919452897541169142760577947024596373117656705351316201234857236110720314198095157267455561455739443593674452115948036842933551626798204685063132365305 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.77324095,
0.97113112,
-1.28479549
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79817301,
1.87680873,
-1.60572769
],
[
1.89313519,
-0.08837065,
-1.48870196
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.720663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1443"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4870/MD_1205008197696058662934870.json | null | {"dihedrals": [167.0, 180.0, 263.0], "hash": "12050081976960586629348708706664380652724022166122742887938342796105804253261327643553569198193082890594254618024970273585609083535996781851477185776189640", "id": "MD_1205008197696058662934870"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1068378234629663974949577 | 10683782346296639749495775582031103378738010163379834672243237046179524583962714367481735210116351974857477363731789659999469032567620776577937648711779150 | 2025-04-16T18:07:55 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.281823 | [
[
0.00117037,
0.00274109,
0.00044146
],
[
-1.23966346,
-0.77054972,
0.68444397
],
[
0.00015349,
-0.00033663,
-0.00162358
],
[
-0.0036661,
-0.00093944,
0.00102985
],
[
-0.00542572,
0.06325218,
-0.11743996
],
[
1.84110872,
1.97875... | [] | null | null | null | null | null | null | 2.727604 | 0.269846 | null | CO_9773069817928942264876830 | 9773069817928942264876830906181394495837614668832541266666148454814548851888290159133813740198743194160575660633932502638523075036010853434984568986911224 | 8148050377002395364906181707161154510386821934572914864484407612339229078649158282208234637206273367788430345472262559059994668887580477968613062196040617 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.4941152,
1.15457506,
-1.73090429
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57722223,
2.01717292,
-1.96649914
],
[
1.35536289,
0.26799337,
-2.34185373
],
[
0.86585693,
2.61655657,
0.07939087
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1849"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9769/MD_1235633190196227925199769.json | null | {"dihedrals": [199.0, 180.0, 299.0], "hash": "12356331901962279251997697793394066486578077811990841560424398841957912570514173887327010187364793872639376414439822523847989482121371828590231349827598890", "id": "MD_1235633190196227925199769"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1069619237660681233495998 | 10696192376606812334959989605029791004452777401562553987981998039210603386673614010153035384420126527961126673085439263027837325747086814897532358122048077 | 2025-04-16T17:29:10 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.12997 | [
[
0.00126136,
0.00045982,
-0.0016876
],
[
-1.71947299,
-0.94740631,
-0.43202586
],
[
0.00061389,
0.00004736,
8.1e-7
],
[
-0.00108539,
-0.00257429,
0.0004802
],
[
0.50244359,
0.22870284,
0.36075188
],
[
1.48851691,
2.2390668,
... | [] | null | null | null | null | null | null | 2.734941 | 0.334521 | null | CO_1062348134115107629196221 | 10623481341151076291962213262576307827463720915970798971742845290952383203190706402242161791311288427203480982432468097430110241163433441502429249070720733 | 3874390768674569131047841360712954040890221589364663997058222174356803374278449973754797989739171815444482382771336105425160897425051986191531847791270058 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.66443351,
1.83003534,
0.10594319
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68546062,
2.60705671,
-0.46080793
],
[
1.67364657,
1.52295851,
1.14781416
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_258"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3498/MD_4860868678852160365273498.json | null | {"dihedrals": [75.0, 180.0, 53.0], "hash": "4860868678852160365273498309504616814530433544350677358969146055194994430770173342186506989384094576505611892894370822466266712075125097102736520186952606", "id": "MD_4860868678852160365273498"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1025698173573091374871639 | 10256981735730913748716390530250144622820450062382884534936603372456491682869931078637471508109789064885238189279523135356176701180123735611269523241766939 | 2025-04-16T16:23:41 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.308289 | [
[
0.00060399,
0.00231777,
-0.00039931
],
[
-1.38693362,
-0.71715344,
0.52827546
],
[
0.00063876,
0.00043839,
-0.00066259
],
[
-0.0032577,
-0.00069876,
0.00091482
],
[
0.07942401,
-0.00887413,
-0.03774122
],
[
1.95843578,
1.96631... | [] | null | null | null | null | null | null | 2.814892 | 0.262653 | null | CO_6554147453336329085366394 | 6554147453336329085366394268763086905437116299721520164065599697057987757114345996604871246165194361728979874948308724798724949024269665188214936171110904 | 4611534687439350012773855813720140968125093295213333053616849868519340730007817545093378399615458560661666289515034124433909919038211269213996696180399199 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.71202558,
0.99534854,
-1.41064468
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.7498769,
1.89489534,
-1.70674439
],
[
1.77545593,
-0.04021675,
-1.72996828
],
[
0.5829394,
2.82879069,
-0.32634835
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1522"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8962/MD_1074765679093930365828962.json | null | {"dihedrals": [175.0, 180.0, 137.0], "hash": "10747656790939303658289623162194113639793369938305771322145203465806554928176784297746721170376181841902747144274152116966873896437779303348357779513251393", "id": "MD_1074765679093930365828962"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4517654494009280202582783 | 4517654494009280202582783161832362305474944795529269434877816759658440770172798987890816500007853893942907667423536524651874070667377698579822764533287430 | 2025-04-16T17:26:48 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.210907 | [
[
0.00033263,
0.00221432,
0.00050775
],
[
-1.01360477,
-0.77776045,
0.91891538
],
[
-0.00046738,
0.00150497,
-0.00057455
],
[
-0.00258623,
-0.00013223,
0.00023486
],
[
-0.07040033,
0.1033892,
-0.24954641
],
[
1.57727602,
1.96887... | [] | null | null | null | null | null | null | 2.585856 | 0.254864 | null | CO_1302927266387098284997217 | 13029272663870982849972172446414266701418390541683888823571951163287953507714747323374861856461173665649433239917179598679203213519356209797408335311077810 | 8693441828503662416330072354180511103107221117885658172961968042478487952413460837467256203370231843913361327712616138196355714605313940174192924027719489 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.00514601,
1.72133944,
-2.00648974
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.1641511,
2.48345785,
-2.21012391
],
[
0.41862716,
1.34451393,
-2.84053458
],
[
1.39417896,
1.96697709,
0.36733109
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2331"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1509/MD_1753926930557395229121509.json | null | {"dihedrals": [239.0, 180.0, 191.0], "hash": "1753926930557395229121509786163733607387486659515169034318410815008534476088505882967133460669741309342523281934196642973700778645637095585277900597830248", "id": "MD_1753926930557395229121509"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4506393961687032546669436 | 4506393961687032546669436683526137103291086517891081464053497109259641491538959008912679825830187389263816024051929323350248989421241283081052168447719099 | 2025-04-16T18:54:39 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.179309 | [
[
0.00119178,
0.00027016,
-0.00184474
],
[
-1.70400344,
-0.82299933,
-0.34652048
],
[
0.00111613,
-0.0003889,
-0.00023358
],
[
-0.00065675,
-0.00285755,
0.00012626
],
[
0.45308917,
0.13474208,
0.30588816
],
[
1.4772008,
2.173454... | [] | null | null | null | null | null | null | 2.695633 | 0.310496 | null | CO_6415172360403595185114461 | 6415172360403595185114461980499489660994268950010166694340213446781554441717341803070305901442723998274096297700843517649255402378840573952633488412404896 | 8545472174924725291602278017716035381863247678957412664976539008604360047580701991332741337431753292146770128921295835434566654583819400095128631930523052 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.73627999,
1.69818244,
0.05842767
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.74790978,
2.49745546,
-0.49414467
],
[
1.80662925,
1.27627096,
1.05711776
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_360"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2151/MD_1137617902517437919342151.json | null | {"dihedrals": [83.0, 180.0, 65.0], "hash": "11376179025174379193421519895874925337682384657875208168240785648994392999238667202878198032891581775888815751329925712739761497726301922369108294423162907", "id": "MD_1137617902517437919342151"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4794480789185505034640726 | 4794480789185505034640726066780308405358497209122553656104617375809180889445594087915875769998222572066351735569884474623335577944480726085010219620392599 | 2025-04-16T16:20:59 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.216442 | [
[
0.00029573,
0.00150403,
-0.00081384
],
[
-1.57194917,
-0.4795341,
0.04993304
],
[
0.00104428,
0.00111965,
0.00086373
],
[
-0.0017546,
-0.0013716,
-0.00047429
],
[
0.27065059,
-0.11309245,
0.14233505
],
[
1.96695932,
1.83593309... | [] | null | null | null | null | null | null | 2.692011 | 0.268867 | null | CO_3762992242582155599699657 | 3762992242582155599699657216448419874143335710293238486427011329524171815237276836274296127072841395187461841006130989884984414965068212366838262468821922 | 4096512189854720379058522421460523029489622532404942549960537761625053351842069933002123002669800020336290846975277782496105651796295846335222062746763862 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.91981523,
1.23033619,
-0.31949635
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91443429,
2.09214445,
-0.80302255
],
[
2.15244061,
0.40311521,
0.34637815
],
[
0.32400203,
2.55554552,
-1.56481238
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_750"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1772/MD_8592603125501961161031772.json | null | {"dihedrals": [115.0, 180.0, 5.0], "hash": "8592603125501961161031772908878767600961293004990516746472729106811596021659455376882565820806237328243636760342398175952219710093573925834352502726781588", "id": "MD_8592603125501961161031772"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4799605699200046642399127 | 4799605699200046642399127657478125725353480034618951297469246161602458366678590370179181818205091311687879793683530282466210664696435565327337505318054463 | 2025-04-16T16:30:10 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.310854 | [
[
0.00104717,
0.00183394,
0.00035697
],
[
-1.34398135,
-0.76000036,
0.58144662
],
[
0.00101006,
0.00040262,
-0.00015872
],
[
-0.00308318,
-0.00110342,
0.00159163
],
[
0.03202207,
0.03348334,
-0.08267674
],
[
1.86131073,
1.997179... | [] | null | null | null | null | null | null | 2.754572 | 0.270357 | null | CO_1295061576846342221763440 | 1295061576846342221763440852021357817436840073300439500912368778494403106876158829131703195051964092570609090175416952577151152411485376881768172074844201 | 9026208012915801283356282951010953867927865105764178432331694676457426682226078783593928474724069511536021518745476080460585769097149477414605489139838870 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.61169,
1.05772678,
-1.57854656
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.67031437,
1.94288544,
-1.84308978
],
[
1.58258624,
0.0804872,
-2.05035151
],
[
0.71634202,
2.7439843,
-0.1067141
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1661"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4884/MD_1189092981127024169254884.json | null | {"dihedrals": [187.0, 180.0, 71.0], "hash": "11890929811270241692548843572408849518842195261910116644915934368530811153155417029409583345432347761507386768284015788353995120794685394208459885464205360", "id": "MD_1189092981127024169254884"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026645110495043907930690 | 10266451104950439079306908401099220927334695134321201504147760047555607134790429744170809883625698926116247569697128214292566466932362752201720067855205436 | 2025-04-16T17:50:49 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.204957 | [
[
0.00065279,
0.00272374,
0.00068056
],
[
-1.01804484,
-0.77969114,
0.88937649
],
[
0.00064994,
0.00187377,
-0.00078235
],
[
-0.0033367,
0.00051562,
0.00166428
],
[
-0.06840272,
0.1123088,
-0.23267967
],
[
1.32126928,
2.07530659... | [] | null | null | null | null | null | null | 2.491769 | 0.26502 | null | CO_9365564162289266896668958 | 9365564162289266896668958811474792091376468143993258322978880384365761801224648758771578437314406527570277482703726120792000394521880959151656328458744406 | 4117957865132285187439415757607941748338423646905067401819185661973087877277245870934927753686733070844842025397811476979711811614301706285191190454413134 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.00818172,
1.71939291,
-2.00604899
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.16670052,
2.48252059,
-2.2094683
],
[
0.42417519,
1.34056578,
-2.8410597
],
[
1.39417896,
1.96697709,
0.36733109
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2339"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2483/MD_4955642664722157290362483.json | null | {"dihedrals": [239.0, 180.0, 239.0], "hash": "4955642664722157290362483904071941347974850184548142798656915623126169358282511563242907129433459149281850059173965429586984994794031148700192044039651985", "id": "MD_4955642664722157290362483"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026604325230538868425919 | 10266043252305388684259197708075357009445625793015817955191507142395517251141818699416796106257625059962194081664118509760060644844483168595487800341231794 | 2025-04-16T21:13:40 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.237022 | [
[
0.00080773,
0.00288461,
0.00076682
],
[
-1.08206745,
-0.67994924,
0.78981663
],
[
0.00022499,
0.00151739,
-0.00153375
],
[
-0.00376316,
-0.00021346,
0.00172133
],
[
-0.06821484,
0.07783131,
-0.18733341
],
[
1.64437638,
1.96204... | [] | null | null | null | null | null | null | 2.598685 | 0.262081 | null | CO_3385561084034058231940531 | 338556108403405823194053194389792784538510056596578809828378408713479973497024081447650613174838439382580000646381932783316817936573699841580129270753532 | 605177736438422076924227312744380271919175532684738545347159597673689413046437144976219550461824289309465712082490521477640202001168633927330425969866316 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.14915664,
1.53055311,
-1.9805245
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.28511533,
2.32711285,
-2.18480478
],
[
0.69501215,
0.98260945,
-2.80166487
],
[
1.23993173,
2.18775313,
0.34100003
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2155"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9183/MD_5694609867254007422659183.json | null | {"dihedrals": [227.0, 180.0, 35.0], "hash": "5694609867254007422659183380049121882687356947638808677965379436084438468043678286690867999341107901830160493708677516165615039191676275366783538906334566", "id": "MD_5694609867254007422659183"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1071211406425729918071978 | 10712114064257299180719785559469969427476069964997006501189760394170596600154520596868984344061596487288492441863558720422816338110005017052760687951609631 | 2025-04-16T20:16:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.247519 | [
[
0.00061353,
0.00058715,
-0.00135378
],
[
-1.60763096,
-0.61707862,
-0.1232495
],
[
0.00121063,
0.00021499,
-0.00028246
],
[
-0.00138357,
-0.00212576,
-0.00063942
],
[
0.32500394,
-0.01956838,
0.20259385
],
[
1.5732324,
2.04405... | [] | null | null | null | null | null | null | 2.624586 | 0.276382 | null | CO_8855450583603207300103393 | 8855450583603207300103393243682212414916606268376286883174760853619036774926845197345721017474866069684277575356801628180594512811382319082733065815374807 | 5447963179789911124585635796105497813574094366338109342645425745126275498783910115759121652653745501075745044887249684970627321593622799169104618889456532 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.85277931,
1.44322467,
-0.09865578
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85375162,
2.27610657,
-0.61917843
],
[
2.02381463,
0.80143394,
0.76183955
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_570"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6895/MD_4380562773266610209616895.json | null | {"dihedrals": [99.0, 180.0, 125.0], "hash": "4380562773266610209616895800064243902637799983548550640496986737725931888029655200091323398934641056651186474351380702091534355502132663886365492527631077", "id": "MD_4380562773266610209616895"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1070212409892700931597158 | 10702124098927009315971588191928039029141041755789607057092681298862075788925367543753516793903110186267574816047067121539208992755122207694135338005989155 | 2025-04-16T18:52:56 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.249314 | [
[
0.00131136,
0.00242343,
0.00071622
],
[
-1.22547762,
-0.73064819,
0.70024452
],
[
0.00039299,
-0.00016904,
-0.00112855
],
[
-0.00278451,
-0.00143817,
0.00104832
],
[
-0.00796399,
0.03976915,
-0.15804165
],
[
2.03808397,
1.8614... | [] | null | null | null | null | null | null | 2.821388 | 0.258332 | null | CO_9576510421607592810119895 | 9576510421607592810119895864854763690114009827539396117812712093826146968201464541845963378058015190983120359600349950604120614328353775017037129212447696 | 13172116537407762176746573323217483602698654442345574572257580317766684865091264265284240020412367620070917199246541776245572912256994608475124080464943657 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.44724924,
1.1988198,
-1.78105405
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53682261,
2.05424726,
-2.00991147
],
[
1.26607642,
0.35198984,
-2.43572976
],
[
0.91816125,
2.56552244,
0.13251965
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1877"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5391/MD_1182505518440090427445391.json | null | {"dihedrals": [203.0, 180.0, 167.0], "hash": "11825055184400904274453917508806015011020081534579355623469960281028455356284523329828231976888428169594113903328998489021337139991807668481480057074855638", "id": "MD_1182505518440090427445391"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1071447103673438138051674 | 10714471036734381380516742810554184544229436468113651085479635239287121025670694104644599739194413849937311559300762749901060479051198746508628483048810882 | 2025-04-17T18:37:27 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.197256 | [
[
0.00115924,
-0.00184525,
0.00121167
],
[
-1.68467745,
-0.8817686,
-0.36746413
],
[
0.00148381,
0.00038742,
0.00004987
],
[
0.00038895,
-0.00449456,
-0.00136539
],
[
0.44110116,
0.16665402,
0.31432772
],
[
1.76409594,
2.1068746... | [] | null | null | null | null | null | null | 2.77112 | 0.308056 | null | CO_8254740858380103794996345 | 8254740858380103794996345800167471964887381599105060960592979338483365745913711310020194946419896384502601164059110071001264046291528935929515579318704751 | 4303979116210244457127519435505741920730120445249927085833671990868346127922323706620578002617384181532944665490843915498085468442496819000122151824737723 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.70071728,
1.76279697,
0.08605102
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.71838681,
2.54903006,
-0.47362411
],
[
1.74050493,
1.39764041,
1.10844308
],
[
0.5518475,
1.95283294,
-2.03895351
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_300"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3121/MD_8893043028906420734593121.json | null | {"dihedrals": [79.0, 180.0, 5.0], "hash": "8893043028906420734593121769829395764767088411130635497393897098333803202020079627154810772324991654393614507363570076194455342571273666817750289818071516", "id": "MD_8893043028906420734593121"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1071719361607823404288297 | 10717193616078234042882976806860572212956879963656006519017488872508889551729334742827223387984669159499083276427697056926404280215048769611144809535772087 | 2025-04-16T20:10:51 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.220881 | [
[
0.00080205,
0.00101944,
-0.00142664
],
[
-1.68812223,
-0.70687424,
-0.26789135
],
[
0.00058926,
0.00096643,
-0.00027861
],
[
-0.00151993,
-0.00192979,
0.00007755
],
[
0.40513764,
0.04605246,
0.24876528
],
[
1.72239237,
2.02488... | [] | null | null | null | null | null | null | 2.700347 | 0.28908 | null | CO_8855368195796425799788664 | 885536819579642579978866489433017392551161428106146386219812018153547976457422299121931859351708496069691954088285388592409236607913663754421501758741440 | 13279323678728453306635465595472321307713469178707199619290098754373668768925557525750083886823252463736818184269207005871802703780888180848428767490241053 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.80094384,
1.56260781,
-0.01150513
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.80835743,
2.3759444,
-0.55059316
],
[
1.92514317,
1.02624693,
0.92536036
],
[
0.44688747,
2.17443659,
-1.92448602
],
[
-0.51163241,
0.72066386... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_454"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9424/MD_5326574296551341286469424.json | null | {"dihedrals": [91.0, 180.0, 29.0], "hash": "5326574296551341286469424060711824064072586092123575795345755949762066032420211609386642175950548049567947622461936740652054476274879972958862093443505224", "id": "MD_5326574296551341286469424"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5028327111855108873624001 | 5028327111855108873624001606645442563273397489966754868609445062848920713147934210148297133536795578471142662974310249019688991112334071088521614505694274 | 2025-04-16T16:46:57 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.278233 | [
[
0.00068466,
0.00261183,
-0.00030001
],
[
-1.4142492,
-0.61311585,
0.34733348
],
[
0.00129545,
-0.00027535,
0.00028665
],
[
-0.0026295,
-0.0005597,
0.00165569
],
[
0.13597063,
-0.04539309,
0.0415279
],
[
1.84169394,
1.97778755,... | [] | null | null | null | null | null | null | 2.720753 | 0.265369 | null | CO_4267707269228313050876368 | 4267707269228313050876368040167234020790241674514685435241979873533208686978413263094791103898620592749198040252515383697850189982395494579617907173202645 | 741657199354705544254124580500654025739456163157054125303722479597065396298323958137360774292848062355504365976406704840732548860401933022319483353963790 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.85333059,
0.96351332,
-1.07260678
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.86197798,
1.87166911,
-1.43250917
],
[
2.04619678,
-0.10489813,
-1.08258175
],
[
0.41181488,
2.86626744,
-0.74035618
],
[
-0.51163241,
0.72066... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1290"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7558/MD_3004026495607670441047558.json | null | {"dihedrals": [155.0, 180.0, 245.0], "hash": "3004026495607670441047558425161049991148377927759671805012211387080799509804178011493790289050390677549145773000635677243385614820827639717808031550773923", "id": "MD_3004026495607670441047558"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5028106330806073613832311 | 5028106330806073613832311585581650589696613208272979738348750353413439911406364127032434895622786520253581271479783626044104662926727302495001177959655914 | 2025-04-16T18:10:42 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.301819 | [
[
0.00060204,
0.00245596,
-0.0006093
],
[
-1.39478574,
-0.69625164,
0.49528771
],
[
0.00066011,
0.00036555,
-0.00063888
],
[
-0.00338971,
-0.00074289,
0.00075107
],
[
0.0915474,
-0.02088148,
-0.0214588
],
[
1.98276677,
1.9507759... | [] | null | null | null | null | null | null | 2.825867 | 0.262811 | null | CO_1639718634385710188874595 | 1639718634385710188874595188630469092251688728659127633368822961078567055760581962045756789159019744883149014717135383333654925288516261529213888723052474 | 9847275584033055077201600180500459691419888089515873448755435028705127719298040745216280514287335299124808544556188736275081455894350165856718618665001227 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.7431859,
0.98129281,
-1.3492011
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77429652,
1.88427042,
-1.65751328
],
[
1.83539951,
-0.06782505,
-1.61232843
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1473"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3926/MD_1166632303527741831623926.json | null | {"dihedrals": [171.0, 180.0, 143.0], "hash": "11666323035277418316239266864481401114132047946373163401187978644233478607849473943815197382306964591837935499699337559354984938115257576608285578109029370", "id": "MD_1166632303527741831623926"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5025552629465798826101189 | 5025552629465798826101189027817493091788070963789799145356288721489306986727571624937789469794757935198674592598070144904268830885190797121460567056812379 | 2025-04-16T17:45:47 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.178755 | [
[
0.00096903,
0.00064881,
-0.00111454
],
[
-1.65166549,
-0.95608663,
-0.37589185
],
[
0.00022258,
0.00096466,
-0.00049981
],
[
-0.00132502,
-0.00177416,
0.00029354
],
[
0.46239509,
0.20812333,
0.34335724
],
[
1.53392697,
2.23876... | [] | null | null | null | null | null | null | 2.74687 | 0.317733 | null | CO_7905479979554781660702919 | 7905479979554781660702919523611556376702190874021128751642822220175505196261101988984212236382240708385415595553043814658992753193667806873877511083027308 | 10060608499260691439313617023385262097657292455318909804643850539505738419249684405995933916480343802073566741538072917606049124759539349476101489897386945 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.66710459,
1.82617937,
0.10442869
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68947747,
2.60133548,
-0.4621748
],
[
1.67886656,
1.51656191,
1.145664
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_273"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0323/MD_9680428688178140197640323.json | null | {"dihedrals": [75.0, 180.0, 143.0], "hash": "9680428688178140197640323753391167794142262874283435343755605070850815228318624822809895674387057042936257234047988210443817205187622462045591506184384265", "id": "MD_9680428688178140197640323"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5008790169962029510727371 | 5008790169962029510727371344387135585809637293755269626632912216266536463901551283365817097875593513273826511810089145733885315177691487480392675840781679 | 2025-04-16T20:58:52 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.288668 | [
[
0.00054091,
0.00263808,
-0.00139936
],
[
-1.38652903,
-0.67416235,
0.4278681
],
[
0.00028396,
-0.00039511,
-0.00128321
],
[
-0.00339252,
-0.00103304,
0.00003332
],
[
0.0987863,
-0.01722323,
0.02366615
],
[
1.85429773,
1.987772... | [] | null | null | null | null | null | null | 2.742955 | 0.271274 | null | CO_1319313291347800420668075 | 13193132913478004206680755783663380974024820925971547838834502433739821651614866083622973241868843430990433109947530911407828902950921700435731792118065045 | 10443689676383781000724633113243895404446365806380382429138774743484635383428494063692817238777303523157454398509549671585272937112975884421756788923222323 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.80276804,
0.96454071,
-1.2151544
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.82285269,
1.87176409,
-1.54588352
],
[
1.94930946,
-0.10166626,
-1.35736797
],
[
0.4714794,
2.86726931,
-0.56991283
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1398"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9385/MD_6683082122701341172209385.json | null | {"dihedrals": [163.0, 180.0, 293.0], "hash": "6683082122701341172209385909221817647121053827088745016101156704069790837925521778481979547623828459786572494552356108503804893328581376565701242031527167", "id": "MD_6683082122701341172209385"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5019056177940947616824368 | 5019056177940947616824368227846757488184767926968696833000952426810672858485433687692390564118404813992714937132634420724604826431432528271187876028200400 | 2025-04-16T18:54:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.318147 | [
[
0.00091177,
0.00257518,
0.00020804
],
[
-1.30748926,
-0.74575573,
0.60962943
],
[
0.00048732,
0.00038982,
-0.00117779
],
[
-0.00323464,
-0.00062116,
0.00119999
],
[
0.02298215,
0.02897523,
-0.09552996
],
[
1.93401227,
1.961594... | [] | null | null | null | null | null | null | 2.784552 | 0.261435 | null | CO_6300624086046098603496352 | 6300624086046098603496352063516407208149127796354976746942261001308621536529169378932389988283766164352480912089167596519264554367910860586977128184175500 | 11428492360929835120456096912943316857967831567321956694978670765201267193850086649706500431640252267647427029682072986383297275902764402865073966737683822 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.57671816,
1.08411878,
-1.62830418
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64461537,
1.96133835,
-1.8804669
],
[
1.51413155,
0.13255055,
-2.14692917
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.7206638... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1737"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6338/MD_1292398496644011200476338.json | null | {"dihedrals": [191.0, 180.0, 227.0], "hash": "12923984966440112004763380269320066229595815252602845520608653097435226864988168169310543358899446393580824648521238212785022024438137243852576463869347396", "id": "MD_1292398496644011200476338"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5019953224363214770183318 | 5019953224363214770183318084951615332237385835940629467561144199386097213745719337198015118135679764830063638963994805573656571001117587767862810634483274 | 2025-04-16T16:55:04 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.299665 | [
[
0.00072052,
0.00250252,
-0.00039936
],
[
-1.39395567,
-0.68871833,
0.44999656
],
[
0.00111331,
0.00016509,
-0.00003704
],
[
-0.00316086,
-0.00067772,
0.00121223
],
[
0.09002735,
-0.01153299,
-0.00422376
],
[
1.89978311,
1.9791... | [] | null | null | null | null | null | null | 2.773178 | 0.264636 | null | CO_1901856745665856374742980 | 1901856745665856374742980174498446695167491085901384563750456530289252003757858341057117240998751076035945190969026842138573562601086094904032187833260313 | 6080846861292569037377641929557647322628757640953417733290013954840065187739965928982140396314493653896045173299922136255718191524597272307796720782145020 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.77184087,
0.97155035,
-1.28805958
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79599327,
1.87737988,
-1.61063282
],
[
1.89103741,
-0.08760851,
-1.49400449
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.720663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1420"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8065/MD_7210478570368963571738065.json | null | {"dihedrals": [167.0, 180.0, 125.0], "hash": "7210478570368963571738065749496236143476268036093216415663287531685111793049430250883490440513058660877793696990720085426315800348380525532594507961224818", "id": "MD_7210478570368963571738065"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.