| Molecule Type | heteromolecule |
| Residue Name (RNME) | GPZE |
| Formula | C47H51NO14 |
| IUPAC InChI Key | RCINICONZNJXQF-MZXODVADSA-N |
| IUPAC InChI | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 |
| IUPAC Name | |
| Common Name | Paclitaxel |
| Canonical SMILES (Daylight) | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C |
| Number of atoms | 113 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 35922 |
| ChemSpider ID | 10368587 |
| ChEMBL ID | 428647 |
| PDB hetId | TA1 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
OFraMP_ID: 16OFraMP_hash: 1c7adTotal charge: -0.79 C01: 0.020
C02: 0.279
C03: 0.685
C04: -0.075
C05: -0.105
C06: -0.127
C07: -0.091
C08: -0.127
C09: -0.105
C10: 0.046
C11: -0.415
C12: 0.798
C13: -0.462
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.004
C26: 0.169
C27: 0.684
C28: -0.124
C29: 0.142
C30: 0.650
C31: -0.234
C32: -0.067
C33: -0.131
C34: -0.099
C35: -0.131
C36: -0.067
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.370
C44: -0.326
C45: 0.733
C46: -0.582
C47: -0.363
H02: 0.007
H05: 0.132
H06: 0.137
H07: 0.134
H08: 0.137
H09: 0.132
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.075
H28: 0.119
H29: 0.069
H32: 0.107
H33: 0.132
H34: 0.129
H35: 0.132
H36: 0.107
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.127
H432: 0.130
H441: 0.108
H442: 0.108
H443: 0.108
H461: 0.135
H462: 0.135
H463: 0.135
H471: 0.121
H472: 0.121
H473: 0.121
HN01: 0.297
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.444
O01: -0.661
O02: -0.528
O03: -0.554
O04: -0.526
O05: -0.607
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.386
O12: -0.548
O13: -0.611
O14: -0.562OFraMP_ID: 24OFraMP_hash: 2f3f6Total charge: 0.00 C01: 0.020
C02: 0.279
C03: 0.685
C04: -0.075
C05: -0.105
C06: -0.127
C07: -0.091
C08: -0.127
C09: -0.105
C10: 0.046
C11: -0.415
C12: 0.682
C13: -0.520
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.138
C27: 0.629
C28: -0.124
C29: 0.142
C30: 0.642
C31: -0.140
C32: -0.076
C33: -0.126
C34: -0.116
C35: -0.126
C36: -0.076
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.363
C47: -0.582
H02: 0.007
H05: 0.132
H06: 0.137
H07: 0.134
H08: 0.137
H09: 0.132
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.043
H28: 0.119
H29: 0.069
H32: 0.101
H33: 0.131
H34: 0.131
H35: 0.131
H36: 0.101
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.121
H462: 0.121
H463: 0.121
H471: 0.135
H472: 0.135
H473: 0.135
HN01: 0.304
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.456
O01: -0.661
O02: -0.528
O03: -0.554
O04: -0.482
O05: 0.396
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.526
O12: -0.532
O13: -0.611
O14: -0.603OFraMP_ID: 26OFraMP_hash: 29d22Total charge: 0.00 C01: 0.020
C02: 0.279
C03: 1.666
C04: -0.075
C05: -0.105
C06: -0.127
C07: -0.091
C08: -0.127
C09: -0.105
C10: 0.046
C11: -0.415
C12: 0.682
C13: -0.520
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.138
C27: 0.629
C28: -0.124
C29: 0.142
C30: 0.642
C31: -0.140
C32: -0.076
C33: -0.126
C34: -0.116
C35: -0.126
C36: -0.076
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.363
C47: -0.582
H02: 0.007
H05: 0.132
H06: 0.137
H07: 0.134
H08: 0.137
H09: 0.132
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.043
H28: 0.119
H29: 0.069
H32: 0.101
H33: 0.131
H34: 0.131
H35: 0.131
H36: 0.101
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.121
H462: 0.121
H463: 0.121
H471: 0.135
H472: 0.135
H473: 0.135
HN01: 0.304
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.456
O01: -0.661
O02: -0.528
O03: -0.554
O04: -0.482
O05: -0.585
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.526
O12: -0.532
O13: -0.611
O14: -0.603OFraMP_ID: 27OFraMP_hash: f1ef2Total charge: -0.00 C01: 0.020
C02: 0.279
C03: 1.063
C04: -0.063
C05: -0.113
C06: -0.121
C07: -0.102
C08: -0.121
C09: -0.113
C10: 0.046
C11: -0.030
C12: 0.818
C13: -0.532
C14: 0.310
C15: 0.491
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.297
C27: 0.747
C28: -0.124
C29: 0.142
C30: 0.650
C31: -0.234
C32: -0.067
C33: -0.131
C34: -0.099
C35: -0.131
C36: -0.067
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.363
C47: -0.582
H02: 0.007
H05: 0.126
H06: 0.131
H07: 0.092
H08: 0.131
H09: 0.126
H10: -0.046
H131: 0.165
H132: 0.165
H133: 0.165
H141: 0.025
H142: 0.007
H15: -0.008
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.032
H28: 0.119
H29: 0.069
H32: 0.107
H33: 0.132
H34: 0.129
H35: 0.132
H36: 0.107
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.121
H462: 0.121
H463: 0.121
H471: 0.135
H472: 0.135
H473: 0.135
HN01: 0.297
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.444
O01: -0.661
O02: -0.499
O03: -0.563
O04: -0.500
O05: -0.592
O06: -0.544
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.500
O12: -0.552
O13: -0.611
O14: -0.562OFraMP_ID: 28OFraMP_hash: f9935Total charge: -0.00 C01: 0.020
C02: 0.279
C03: 1.443
C04: -0.063
C05: -0.113
C06: -0.121
C07: -0.102
C08: -0.121
C09: -0.113
C10: 0.046
C11: -0.415
C12: 0.682
C13: -0.520
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.297
C27: 0.747
C28: -0.124
C29: 0.142
C30: 0.642
C31: -0.140
C32: -0.076
C33: -0.126
C34: -0.116
C35: -0.126
C36: -0.076
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.363
C47: -0.582
H02: 0.007
H05: 0.126
H06: 0.131
H07: 0.092
H08: 0.131
H09: 0.126
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.032
H28: 0.119
H29: 0.069
H32: 0.101
H33: 0.131
H34: 0.131
H35: 0.131
H36: 0.101
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.121
H462: 0.121
H463: 0.121
H471: 0.135
H472: 0.135
H473: 0.135
HN01: 0.304
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.456
O01: -0.661
O02: -0.499
O03: -0.563
O04: -0.482
O05: -0.585
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.500
O12: -0.552
O13: -0.611
O14: -0.603OFraMP_ID: 29OFraMP_hash: 13e64Total charge: -0.00 C01: 0.020
C02: 0.279
C03: 1.638
C04: -0.063
C05: -0.113
C06: -0.121
C07: -0.102
C08: -0.121
C09: -0.113
C10: 0.046
C11: -0.415
C12: 0.682
C13: -0.520
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.138
C27: 0.629
C28: -0.124
C29: 0.142
C30: 0.683
C31: -0.132
C32: -0.092
C33: -0.121
C34: -0.098
C35: -0.121
C36: -0.092
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.363
C47: -0.582
H02: 0.007
H05: 0.126
H06: 0.131
H07: 0.092
H08: 0.131
H09: 0.126
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.043
H28: 0.119
H29: 0.069
H32: 0.121
H33: 0.130
H34: 0.166
H35: 0.130
H36: 0.121
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.121
H462: 0.121
H463: 0.121
H471: 0.135
H472: 0.135
H473: 0.135
HN01: 0.307
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.523
O01: -0.661
O02: -0.499
O03: -0.563
O04: -0.482
O05: -0.585
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.526
O12: -0.532
O13: -0.611
O14: -0.580OFraMP_ID: 30OFraMP_hash: 16574Total charge: -0.00 C01: 0.020
C02: 0.279
C03: 1.715
C04: -0.063
C05: -0.113
C06: -0.121
C07: -0.102
C08: -0.121
C09: -0.113
C10: 0.046
C11: -0.415
C12: 0.682
C13: -0.520
C14: 0.388
C15: 0.596
C16: -0.374
C17: 0.243
C18: 0.321
C19: -0.470
C20: 0.269
C21: 0.199
C22: 0.791
C23: -0.620
C24: -0.530
C25: 0.145
C26: 0.138
C27: 0.629
C28: -0.124
C29: 0.142
C30: 0.642
C31: -0.140
C32: -0.076
C33: -0.126
C34: -0.116
C35: -0.126
C36: -0.076
C37: -0.037
C38: -0.172
C39: -0.115
C40: -0.139
C41: -0.115
C42: -0.124
C43: -0.320
C44: -0.330
C45: 0.733
C46: -0.582
C47: -0.363
H02: 0.007
H05: 0.126
H06: 0.131
H07: 0.092
H08: 0.131
H09: 0.126
H10: -0.046
H131: 0.154
H132: 0.154
H133: 0.154
H141: 0.015
H142: -0.002
H15: -0.018
H161: 0.111
H162: 0.104
H17: 0.065
H191: 0.113
H192: 0.113
H193: 0.113
H21: 0.089
H231: 0.190
H232: 0.190
H233: 0.190
H26: 0.043
H28: 0.119
H29: 0.069
H32: 0.101
H33: 0.131
H34: 0.131
H35: 0.131
H36: 0.101
H38: 0.128
H39: 0.134
H40: 0.134
H41: 0.134
H42: 0.121
H431: 0.114
H432: 0.104
H441: 0.110
H442: 0.110
H443: 0.110
H461: 0.135
H462: 0.135
H463: 0.135
H471: 0.121
H472: 0.121
H473: 0.121
HN01: 0.304
HO01: 0.500
HO07: 0.523
HO13: 0.463
N01: -0.456
O01: -0.661
O02: -0.499
O03: -0.563
O04: -0.482
O05: -0.585
O06: -0.564
O07: -0.672
O08: -0.459
O09: -0.455
O10: -0.552
O11: -0.526
O12: -0.532
O13: -0.611
O14: -0.603OFraMP_ID: 79OFraMP_hash: 6bc3aTotal charge: -0.00 C01: -0.068
C02: 0.112
C03: 0.665
C04: -0.062
C05: -0.112
C06: -0.120
C07: -0.092
C08: -0.120
C09: -0.112
C10: -0.455
C11: 0.192
C12: 0.777
C13: -0.545
C14: 0.299
C15: 0.355
C16: -0.279
C17: 0.262
C18: 0.314
C19: -0.460
C20: 0.312
C21: 0.469
C22: 0.769
C23: -0.501
C24: -0.135
C25: -0.024
C26: 0.617
C27: 0.692
C28: 0.116
C29: -0.125
C30: 0.611
C31: -0.141
C32: -0.075
C33: -0.125
C34: -0.107
C35: -0.125
C36: -0.075
C37: 0.176
C38: -0.269
C39: -0.065
C40: -0.177
C41: -0.065
C42: -0.269
C43: -0.416
C44: -0.433
C45: 0.047
C46: -0.048
C47: -0.517
H02: 0.120
H05: 0.127
H06: 0.132
H07: 0.131
H08: 0.132
H09: 0.127
H10: 0.159
H131: 0.167
H132: 0.167
H133: 0.167
H141: 0.022
H142: 0.007
H15: 0.032
H161: 0.105
H162: 0.123
H17: 0.030
H191: 0.130
H192: 0.130
H193: 0.130
H21: 0.002
H231: 0.155
H232: 0.155
H233: 0.155
H26: 0.036
H28: 0.072
H29: 0.130
H32: 0.108
H33: 0.133
H34: 0.131
H35: 0.133
H36: 0.108
H38: 0.157
H39: 0.119
H40: 0.134
H41: 0.119
H42: 0.157
H431: 0.109
H432: 0.161
H441: 0.136
H442: 0.136
H443: 0.136
H461: 0.023
H462: 0.023
H463: 0.023
H471: 0.169
H472: 0.169
H473: 0.169
HN01: 0.310
HO01: 0.455
HO07: 0.409
HO13: 0.381
N01: -0.504
O01: -0.577
O02: -0.214
O03: -0.562
O04: -0.438
O05: -0.567
O06: -0.520
O07: -0.671
O08: -0.413
O09: -0.477
O10: -0.546
O11: -0.390
O12: -0.579
O13: -0.585
O14: -0.576OFraMP_ID: 80OFraMP_hash: 1ded3Total charge: 0.00 C01: 0.339
C02: 0.349
C03: 0.659
C04: -0.086
C05: -0.101
C06: -0.118
C07: -0.107
C08: -0.118
C09: -0.101
C10: -0.187
C11: -0.220
C12: 0.804
C13: -0.429
C14: 0.426
C15: 0.548
C16: -0.362
C17: 0.135
C18: 0.677
C19: -0.529
C20: 0.174
C21: 0.644
C22: 0.768
C23: -0.516
C24: -0.368
C25: -0.059
C26: 0.615
C27: 0.454
C28: 0.278
C29: -0.043
C30: 0.676
C31: -0.060
C32: -0.133
C33: -0.104
C34: -0.121
C35: -0.104
C36: -0.133
C37: 0.203
C38: -0.257
C39: -0.063
C40: -0.163
C41: -0.063
C42: -0.257
C43: -0.681
C44: -0.409
C45: 0.318
C46: -0.405
C47: -0.510
H02: -0.048
H05: 0.118
H06: 0.130
H07: 0.130
H08: 0.130
H09: 0.118
H10: 0.106
H131: 0.137
H132: 0.137
H133: 0.137
H141: -0.012
H142: -0.018
H15: -0.011
H161: 0.114
H162: 0.109
H17: 0.011
H191: 0.124
H192: 0.124
H193: 0.124
H21: -0.042
H231: 0.158
H232: 0.158
H233: 0.158
H26: 0.020
H28: 0.059
H29: 0.059
H32: 0.127
H33: 0.129
H34: 0.133
H35: 0.129
H36: 0.127
H38: 0.153
H39: 0.125
H40: 0.136
H41: 0.125
H42: 0.153
H431: 0.201
H432: 0.182
H441: 0.127
H442: 0.127
H443: 0.127
H461: 0.108
H462: 0.108
H463: 0.108
H471: 0.127
H472: 0.127
H473: 0.127
HN01: 0.352
HO01: 0.406
HO07: 0.447
HO13: 0.341
N01: -0.534
O01: -0.630
O02: -0.393
O03: -0.468
O04: -0.393
O05: -0.591
O06: -0.562
O07: -0.652
O08: -0.454
O09: -0.474
O10: -0.557
O11: -0.448
O12: -0.512
O13: -0.581
O14: -0.593OFraMP_ID: 81OFraMP_hash: 759eaTotal charge: 0.00 C01: 0.342
C02: 0.352
C03: 0.450
C04: 0.095
C05: -0.116
C06: -0.148
C07: -0.073
C08: -0.148
C09: -0.116
C10: -0.184
C11: -0.217
C12: 0.807
C13: -0.426
C14: 0.429
C15: 0.551
C16: -0.359
C17: 0.138
C18: 0.680
C19: -0.526
C20: 0.177
C21: 0.647
C22: 0.771
C23: -0.513
C24: -0.365
C25: -0.056
C26: 0.618
C27: 0.457
C28: 0.281
C29: -0.040
C30: 0.671
C31: -0.062
C32: -0.112
C33: -0.112
C34: -0.008
C35: -0.112
C36: -0.112
C37: 0.206
C38: -0.254
C39: -0.060
C40: -0.160
C41: -0.060
C42: -0.254
C43: -0.678
C44: -0.406
C45: 0.321
C46: -0.507
C47: -0.402
H02: -0.045
H05: 0.139
H06: 0.144
H07: 0.135
H08: 0.144
H09: 0.139
H10: 0.109
H131: 0.140
H132: 0.140
H133: 0.140
H141: -0.009
H142: -0.015
H15: -0.008
H161: 0.117
H162: 0.112
H17: 0.014
H191: 0.127
H192: 0.127
H193: 0.127
H21: -0.039
H231: 0.161
H232: 0.161
H233: 0.161
H26: 0.023
H28: 0.062
H29: 0.062
H32: 0.124
H33: 0.134
H34: 0.136
H35: 0.134
H36: 0.124
H38: 0.156
H39: 0.128
H40: 0.139
H41: 0.128
H42: 0.156
H431: 0.204
H432: 0.185
H441: 0.130
H442: 0.130
H443: 0.130
H461: 0.130
H462: 0.130
H463: 0.130
H471: 0.111
H472: 0.111
H473: 0.111
HN01: 0.355
HO01: 0.409
HO07: 0.450
HO13: 0.344
N01: -0.531
O01: -0.627
O02: -0.729
O03: -0.535
O04: -0.390
O05: -0.588
O06: -0.559
O07: -0.649
O08: -0.451
O09: -0.471
O10: -0.554
O11: -0.445
O12: -0.509
O13: -0.578
O14: -0.578OFraMP_ID: 82OFraMP_hash: bbd6bTotal charge: 0.00 C01: 0.340
C02: 0.350
C03: 0.706
C04: -0.160
C05: -0.056
C06: -0.138
C07: -0.102
C08: -0.138
C09: -0.056
C10: -0.186
C11: -0.219
C12: 0.805
C13: -0.428
C14: 0.427
C15: 0.549
C16: -0.361
C17: 0.136
C18: 0.678
C19: -0.528
C20: 0.175
C21: 0.645
C22: 0.769
C23: -0.515
C24: -0.367
C25: -0.058
C26: 0.616
C27: 0.455
C28: 0.279
C29: -0.042
C30: 0.504
C31: 0.112
C32: -0.211
C33: -0.066
C34: -0.125
C35: -0.066
C36: -0.211
C37: 0.204
C38: -0.256
C39: -0.062
C40: -0.162
C41: -0.062
C42: -0.256
C43: -0.680
C44: -0.408
C45: 0.319
C46: -0.509
C47: -0.404
H02: -0.047
H05: 0.102
H06: 0.132
H07: 0.130
H08: 0.132
H09: 0.102
H10: 0.107
H131: 0.138
H132: 0.138
H133: 0.138
H141: -0.011
H142: -0.017
H15: -0.010
H161: 0.115
H162: 0.110
H17: 0.012
H191: 0.125
H192: 0.125
H193: 0.125
H21: -0.041
H231: 0.159
H232: 0.159
H233: 0.159
H26: 0.021
H28: 0.060
H29: 0.060
H32: 0.166
H33: 0.126
H34: 0.135
H35: 0.126
H36: 0.166
H38: 0.154
H39: 0.126
H40: 0.137
H41: 0.126
H42: 0.154
H431: 0.202
H432: 0.183
H441: 0.128
H442: 0.128
H443: 0.128
H461: 0.128
H462: 0.128
H463: 0.128
H471: 0.109
H472: 0.109
H473: 0.109
HN01: 0.353
HO01: 0.407
HO07: 0.448
HO13: 0.342
N01: -0.533
O01: -0.629
O02: -0.392
O03: -0.569
O04: -0.392
O05: -0.590
O06: -0.561
O07: -0.651
O08: -0.453
O09: -0.473
O10: -0.556
O11: -0.447
O12: -0.511
O13: -0.580
O14: -0.569OFraMP_ID: 83OFraMP_hash: 46fa4Total charge: 0.00 C01: -0.069
C02: 0.111
C03: 0.593
C04: 0.005
C05: -0.155
C06: -0.104
C07: -0.113
C08: -0.104
C09: -0.155
C10: -0.169
C11: 0.191
C12: 0.776
C13: -0.546
C14: 0.343
C15: 0.460
C16: -0.327
C17: 0.252
C18: 0.354
C19: -0.466
C20: 0.290
C21: 0.468
C22: 0.768
C23: -0.502
C24: -0.136
C25: -0.025
C26: 0.385
C27: 0.644
C28: 0.127
C29: 0.023
C30: 0.676
C31: -0.060
C32: -0.133
C33: -0.104
C34: -0.121
C35: -0.132
C36: -0.133
C37: 0.175
C38: -0.270
C39: -0.066
C40: -0.178
C41: -0.066
C42: -0.270
C43: -0.417
C44: -0.434
C45: 0.046
C46: -0.049
C47: -0.518
H02: 0.119
H05: 0.144
H06: 0.128
H07: 0.132
H08: 0.128
H09: 0.144
H10: 0.056
H131: 0.166
H132: 0.166
H133: 0.166
H141: 0.018
H142: 0.002
H15: 0.007
H161: 0.108
H162: 0.113
H17: 0.047
H191: 0.121
H192: 0.121
H193: 0.121
H21: 0.001
H231: 0.154
H232: 0.154
H233: 0.154
H26: 0.072
H28: 0.083
H29: 0.087
H32: 0.127
H33: 0.129
H34: 0.133
H35: 0.129
H36: 0.127
H38: 0.156
H39: 0.118
H40: 0.133
H41: 0.118
H42: 0.156
H431: 0.108
H432: 0.160
H441: 0.135
H442: 0.135
H443: 0.135
H461: 0.022
H462: 0.022
H463: 0.022
H471: 0.168
H472: 0.168
H473: 0.168
HN01: 0.362
HO01: 0.454
HO07: 0.441
HO13: 0.390
N01: -0.625
O01: -0.578
O02: -0.215
O03: -0.562
O04: -0.439
O05: -0.568
O06: -0.543
O07: -0.672
O08: -0.437
O09: -0.478
O10: -0.547
O11: -0.395
O12: -0.544
O13: -0.597
O14: -0.593Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
Click to toggle size.
Click table to toggle details.
| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:20:40 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
