# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 03:18:56 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OPT  OPT  S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide  ligand  115  60  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OPT
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OPT  C1    C  CH2   0  -0.696  -4.5880   1.0979  -2.2409
 OPT  C2    C  C     0   0.576  -3.7138   0.6188  -1.0933
 OPT  C7    C  CR6   0   0.144  -5.2283   2.4200  -1.9481
 OPT  C8    C  CR16  0  -0.285  -6.4492   2.4914  -1.2859
 OPT  C9    C  CR16  0  -0.301  -7.0302   3.7139  -0.9897
 OPT  C10   C  CR16  0  -0.268  -8.1944   8.6889  -0.4221
 OPT  C11   C  CR16  0  -0.314  -6.8922   7.2997  -1.8954
 OPT  C12   C  CR6   0   0.092  -7.0206   6.2145  -1.0258
 OPT  C13   C  CR16  0  -0.239  -7.4713   8.5243  -1.5962
 OPT  C14   C  CR16  0  -0.313  -7.7483   6.3944   0.1527
 OPT  C15   C  CR16  0  -0.239  -8.3301   7.6177   0.4513
 OPT  C20   C  CH2   0  -0.540  -2.4321  -2.3759  -0.1879
 OPT  C22   C  CH2   0  -0.618  -4.4062  -4.1188   0.6295
 OPT  C24   C  CR16  0  -0.288  -6.8353  -4.4708   0.0977
 OPT  C27   C  CR16  0  -0.241  -7.4913  -4.5196   2.7919
 OPT  N29   N  NH1   0  -0.624   0.4454  -1.1475  -0.1782
 OPT  C30   C  CH1   0  -0.236   1.8256  -1.4419  -0.4701
 OPT  C31   C  CH2   0  -0.413   2.2082  -2.8663  -0.0412
 OPT  C32   C  CH2   0  -0.448   1.3750  -3.9526  -0.7016
 OPT  C33   C  CH2   0  -0.252   1.8447  -5.3380  -0.2850
 OPT  C35   C  CH1   0   0.208   1.4256  -7.7130  -0.5400
 OPT  O3    O  O     0  -0.478  -3.8706   1.0015   0.0532
 OPT  C4    C  CR6   0   0.078  -6.4040   4.9104  -1.3425
 OPT  C5    C  CR16  0  -0.299  -5.1788   4.8352  -2.0066
 OPT  C6    C  CR16  0  -0.281  -4.6032   3.6102  -2.3054
 OPT  N16   N  NH1   0  -0.629  -2.7797  -0.2828  -1.4518
 OPT  C17   C  CH1   0  -0.228  -1.9327  -0.9617  -0.5109
 OPT  C18   C  C     0   0.565  -0.5262  -1.0903  -1.0972
 OPT  O19   O  O     0  -0.479  -0.3506  -1.1885  -2.3009
 OPT  C23   C  CR6   0   0.109  -5.8283  -4.3327   1.0498
 OPT  C25   C  CR16  0  -0.288  -6.1700  -4.3531   2.3996
 OPT  C26   C  CR16  0  -0.242  -8.1569  -4.6391   0.4871
 OPT  C28   C  CR16  0  -0.266  -8.4886  -4.6632   1.8360
 OPT  N34   N  NH1   0  -0.610   0.9845  -6.3658  -0.8377
 OPT  N36   N  NH2   0  -0.818   0.2945  -8.6033  -0.7581
 OPT  N37   N  NH2   0  -0.783   2.5406  -8.0296  -1.3947
 OPT  C38   C  C     0   0.581   2.7188  -0.4617   0.2831
 OPT  O39   O  O     0  -0.482   2.3324   0.1004   1.2950
 OPT  N40   N  NH1   0  -0.624   3.9559  -0.3378  -0.2242
 OPT  C41   C  CH1   0  -0.224   5.0407   0.2968   0.4776
 OPT  C42   C  C     0   0.565   5.6884   1.3522  -0.4128
 OPT  O43   O  O     0  -0.492   5.8131   1.1726  -1.6154
 OPT  C44   C  CH2   0  -0.508   6.1174  -0.7253   0.8991
 OPT  C45   C  CR6   0   0.113   5.5342  -1.9486   1.5514
 OPT  C46   C  CR16  0  -0.274   4.7404  -1.8624   2.6943
 OPT  C47   C  CR16  0  -0.307   5.7551  -3.2107   1.0132
 OPT  C48   C  CR16  0  -0.324   4.1749  -2.9878   3.2682
 OPT  C49   C  CR16  0  -0.365   5.2038  -4.3519   1.5795
 OPT  C50   C  CR6   0   0.343   4.3978  -4.2440   2.7067
 OPT  O51   O  OH1   0  -0.636   3.8075  -5.3092   3.2903
 OPT  C52   C  CR6   0   0.123   8.5046   5.3609  -0.0659
 OPT  C53   C  CR16  0  -0.308   7.9755   6.6466  -0.1484
 OPT  C54   C  CR16  0  -0.239   8.6712   7.6623  -0.7911
 OPT  C55   C  CR16  0  -0.271   9.9092   7.4041  -1.3648
 OPT  C56   C  CR16  0  -0.240  10.4458   6.1249  -1.2904
 OPT  C57   C  CR16  0  -0.303   9.7470   5.1131  -0.6460
 OPT  C58   C  CH2   0  -0.553   7.7359   4.2527   0.5970
 OPT  C59   C  CH2   0  -0.238   6.8842   3.4954  -0.4176
 OPT  N60   N  NH1   0  -0.641   6.1557   2.4262   0.2328
 OPT  H1    H  HCH2  0   0.285  -4.0071   1.1403  -3.1648
 OPT  H1A   H  HCH2  0   0.299  -5.3532   0.3307  -2.3954
 OPT  H8    H  HCR6  0   0.250  -6.9622   1.5783  -1.0085
 OPT  H9    H  HCR6  0   0.252  -7.9930   3.7328  -0.4939
 OPT  H10   H  HCR6  0   0.257  -8.6479   9.6437  -0.1894
 OPT  H11   H  HCR6  0   0.253  -6.3498   7.1859  -2.8260
 OPT  H13   H  HCR6  0   0.257  -7.3627   9.3502  -2.2873
 OPT  H14   H  HCR6  0   0.253  -7.8470   5.5766   0.8556
 OPT  H15   H  HCR6  0   0.257  -8.8855   7.7354   1.3730
 OPT  H20   H  HCH2  0   0.277  -2.4222  -2.9915  -1.0911
 OPT  H20A  H  HCH2  0   0.277  -1.7720  -2.8418   0.5468
 OPT  H22   H  HCH2  0   0.284  -4.2022  -4.5901  -0.3333
 OPT  H22A  H  HCH2  0   0.283  -3.7130  -4.5306   1.3643
 OPT  H24   H  HCR6  0   0.253  -6.5834  -4.4510  -0.9562
 OPT  H27   H  HCR6  0   0.256  -7.7407  -4.5396   3.8451
 OPT  HN29  H  HNH1  0   0.405   0.2076  -1.0002   0.7912
 OPT  H30   H  HCH1  0   0.285   1.9731  -1.3362  -1.5468
 OPT  H31   H  HCH2  0   0.248   3.2629  -3.0245  -0.2729
 OPT  H31A  H  HCH2  0   0.237   2.1264  -2.9456   1.0474
 OPT  H32   H  HCH2  0   0.216   0.3230  -3.8340  -0.4231
 OPT  H32A  H  HCH2  0   0.226   1.4235  -3.8606  -1.7900
 OPT  H33   H  HCH2  0   0.222   2.8598  -5.5056  -0.6509
 OPT  H33A  H  HCH2  0   0.185   1.9044  -5.3867   0.8157
 OPT  H5    H  HCR6  0   0.253  -4.6553   5.7434  -2.2785
 OPT  H6    H  HCR6  0   0.251  -3.6494   3.5837  -2.8196
 OPT  HN16  H  HNH1  0   0.403  -2.7150  -0.5664  -2.4177
 OPT  H17   H  HCH1  0   0.294  -1.9042  -0.3737   0.4081
 OPT  H25   H  HCR6  0   0.254  -5.3954  -4.2437   3.1494
 OPT  H26   H  HCR6  0   0.257  -8.9283  -4.7518  -0.2636
 OPT  H28   H  HCR6  0   0.257  -9.5190  -4.7955   2.1397
 OPT  HN34  H  HNH1  0   0.336   0.0471  -6.2350  -0.4753
 OPT  HN36  H  HNH2  0   0.345   0.6037  -9.5572  -0.6155
 OPT  HN3A  H  HNH2  0   0.343  -0.4141  -8.4427  -0.0497
 OPT  HN37  H  HNH2  0   0.346   2.9747  -8.8959  -1.1021
 OPT  HN40  H  HNH1  0   0.403   4.1830  -0.8273  -1.0768
 OPT  H41   H  HCH1  0   0.287   4.6221   0.7633   1.3698
 OPT  H44   H  HCH2  0   0.259   6.6877  -1.0293   0.0178
 OPT  H44A  H  HCH2  0   0.267   6.8198  -0.2201   1.5675
 OPT  H46   H  HCR6  0   0.249   4.5476  -0.8964   3.1462
 OPT  H47   H  HCR6  0   0.253   6.3681  -3.3132   0.1254
 OPT  H48   H  HCR6  0   0.260   3.5528  -2.8966   4.1502
 OPT  H49   H  HCR6  0   0.265   5.3954  -5.3203   1.1311
 OPT  HO51  H  HOH1  0   0.469   4.0516  -6.1208   2.8324
 OPT  H53   H  HCR6  0   0.248   7.0108   6.8575   0.2987
 OPT  H54   H  HCR6  0   0.254   8.2476   8.6574  -0.8398
 OPT  H55   H  HCR6  0   0.255  10.4536   8.1949  -1.8646
 OPT  H56   H  HCR6  0   0.254  11.4115   5.9142  -1.7318
 OPT  H57   H  HCR6  0   0.249  10.1734   4.1179  -0.5892
 OPT  H58   H  HCH2  0   0.258   8.4228   3.5548   1.0819
 OPT  H58A  H  HCH2  0   0.256   7.0920   4.6647   1.3787
 OPT  H59   H  HCH2  0   0.243   6.1958   4.1863  -0.9141
 OPT  H59A  H  HCH2  0   0.248   7.5219   3.0670  -1.1917
 OPT  HN60  H  HNH1  0   0.406   5.9213   2.5447   1.2060
 OPT  H541  H  HCH1  0   0.171   1.8068  -7.7842   0.4961
 OPT  H551  H  HNH2  0   0.333   2.2051  -8.1696  -2.3414
 OPT  SG2   S  S2    0   0.004  -4.1214  -2.3255   0.4705

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OPT  C1   C2    single    1.520  0.020  1.520
 OPT  C1   H1    single    0.970  0.020  1.090
 OPT  C1   H1A   single    0.970  0.020  1.090
 OPT  C2   O3    double    1.219  0.020  1.219
 OPT  C7   C1    single    1.498  0.020  1.498
 OPT  C7   C6    aromatic  1.391  0.020  1.391
 OPT  C8   C7    aromatic  1.391  0.020  1.391
 OPT  C8   H8    single    0.930  0.020  1.080
 OPT  C9   C8    aromatic  1.386  0.020  1.386
 OPT  C9   C4    aromatic  1.396  0.020  1.396
 OPT  C9   H9    single    0.930  0.020  1.080
 OPT  C10  C13   aromatic  1.389  0.020  1.389
 OPT  C10  H10   single    0.930  0.020  1.080
 OPT  C11  H11   single    0.930  0.020  1.080
 OPT  C12  C11   aromatic  1.397  0.020  1.397
 OPT  C12  C4    single    1.477  0.020  1.477
 OPT  C13  C11   aromatic  1.387  0.020  1.387
 OPT  C13  H13   single    0.930  0.020  1.080
 OPT  C14  C12   aromatic  1.397  0.020  1.397
 OPT  C14  H14   single    0.930  0.020  1.080
 OPT  C15  C10   aromatic  1.389  0.020  1.389
 OPT  C15  C14   aromatic  1.387  0.020  1.387
 OPT  C15  H15   single    0.930  0.020  1.080
 OPT  C20  C17   single    1.534  0.020  1.534
 OPT  C20  H20   single    0.970  0.020  1.090
 OPT  C20  H20A  single    0.970  0.020  1.090
 OPT  C22  SG2   single    1.823  0.020  1.823
 OPT  C22  H22   single    0.970  0.020  1.090
 OPT  C22  H22A  single    0.970  0.020  1.090
 OPT  C24  C23   aromatic  1.393  0.020  1.393
 OPT  C24  H24   single    0.930  0.020  1.080
 OPT  C27  C25   aromatic  1.388  0.020  1.388
 OPT  C27  H27   single    0.930  0.020  1.080
 OPT  N29  C30   single    1.441  0.020  1.441
 OPT  N29  HN29  single    0.860  0.020  1.020
 OPT  C30  C38   single    1.525  0.020  1.525
 OPT  C30  H30   single    0.970  0.020  1.090
 OPT  C31  C30   single    1.536  0.020  1.536
 OPT  C31  H31   single    0.970  0.020  1.090
 OPT  C31  H31A  single    0.970  0.020  1.090
 OPT  C32  C31   single    1.520  0.020  1.520
 OPT  C32  C33   single    1.521  0.020  1.521
 OPT  C32  H32   single    0.970  0.020  1.090
 OPT  C32  H32A  single    0.970  0.020  1.090
 OPT  C33  H33   single    0.970  0.020  1.090
 OPT  C33  H33A  single    0.970  0.020  1.090
 OPT  C35  N36   single    1.456  0.020  1.456
 OPT  C4   C5    aromatic  1.396  0.020  1.396
 OPT  C5   C6    aromatic  1.386  0.020  1.386
 OPT  C5   H5    single    0.930  0.020  1.080
 OPT  C6   H6    single    0.930  0.020  1.080
 OPT  N16  C2    single    1.347  0.020  1.347
 OPT  N16  C17   single    1.437  0.020  1.437
 OPT  N16  HN16  single    0.860  0.020  1.020
 OPT  C17  C18   single    1.529  0.020  1.529
 OPT  C17  H17   single    0.970  0.020  1.090
 OPT  C18  N29   single    1.339  0.020  1.339
 OPT  O19  C18   double    1.220  0.020  1.220
 OPT  SG2  C20   single    1.814  0.020  1.814
 OPT  C23  C22   single    1.498  0.020  1.498
 OPT  C25  C23   aromatic  1.393  0.020  1.393
 OPT  C25  H25   single    0.930  0.020  1.080
 OPT  C26  C24   aromatic  1.388  0.020  1.388
 OPT  C26  H26   single    0.930  0.020  1.080
 OPT  C28  C27   aromatic  1.389  0.020  1.389
 OPT  C28  C26   aromatic  1.389  0.020  1.389
 OPT  C28  H28   single    0.930  0.020  1.080
 OPT  N34  C33   single    1.450  0.020  1.450
 OPT  N34  C35   single    1.448  0.020  1.448
 OPT  N34  HN34  single    0.890  0.020  1.040
 OPT  N36  HN36  single    0.890  0.020  1.040
 OPT  N36  HN3A  single    0.890  0.020  1.040
 OPT  N37  C35   single    1.440  0.020  1.440
 OPT  N37  HN37  single    0.890  0.020  1.040
 OPT  C38  O39   double    1.220  0.020  1.220
 OPT  C38  N40   single    1.343  0.020  1.343
 OPT  N40  C41   single    1.439  0.020  1.439
 OPT  N40  HN40  single    0.860  0.020  1.020
 OPT  C41  C44   single    1.543  0.020  1.543
 OPT  C41  H41   single    0.970  0.020  1.090
 OPT  C42  C41   single    1.525  0.020  1.525
 OPT  C42  N60   single    1.337  0.020  1.337
 OPT  O43  C42   double    1.222  0.020  1.222
 OPT  C44  C45   single    1.504  0.020  1.504
 OPT  C44  H44   single    0.970  0.020  1.090
 OPT  C44  H44A  single    0.970  0.020  1.090
 OPT  C45  C47   aromatic  1.390  0.020  1.390
 OPT  C45  C46   aromatic  1.394  0.020  1.394
 OPT  C46  C48   aromatic  1.384  0.020  1.384
 OPT  C46  H46   single    0.930  0.020  1.080
 OPT  C47  C49   aromatic  1.388  0.020  1.388
 OPT  C47  H47   single    0.930  0.020  1.080
 OPT  C48  C50   aromatic  1.394  0.020  1.394
 OPT  C48  H48   single    0.930  0.020  1.080
 OPT  C49  C50   aromatic  1.390  0.020  1.390
 OPT  C49  H49   single    0.930  0.020  1.080
 OPT  C50  O51   single    1.350  0.020  1.350
 OPT  O51  HO51  single    0.850  0.020  0.980
 OPT  C52  C53   aromatic  1.393  0.020  1.393
 OPT  C53  C54   aromatic  1.389  0.020  1.389
 OPT  C53  H53   single    0.930  0.020  1.080
 OPT  C54  H54   single    0.930  0.020  1.080
 OPT  C55  C54   aromatic  1.389  0.020  1.389
 OPT  C55  H55   single    0.930  0.020  1.080
 OPT  C56  C55   aromatic  1.389  0.020  1.389
 OPT  C56  H56   single    0.930  0.020  1.080
 OPT  C57  C52   aromatic  1.393  0.020  1.393
 OPT  C57  C56   aromatic  1.388  0.020  1.388
 OPT  C57  H57   single    0.930  0.020  1.080
 OPT  C58  C52   single    1.503  0.020  1.503
 OPT  C58  C59   single    1.526  0.020  1.526
 OPT  C58  H58   single    0.970  0.020  1.090
 OPT  C58  H58A  single    0.970  0.020  1.090
 OPT  C59  N60   single    1.448  0.020  1.448
 OPT  C59  H59   single    0.970  0.020  1.090
 OPT  C59  H59A  single    0.970  0.020  1.090
 OPT  N60  HN60  single    0.860  0.020  1.020
 OPT  C35  H541  single    0.970  0.020  1.090
 OPT  N37  H551  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OPT  H1A   C1   H1    106.23  3.000
 OPT  H1A   C1   C7    110.33  3.000
 OPT  H1    C1   C7    111.01  3.000
 OPT  C7    C1   C2    112.12  3.000
 OPT  H1A   C1   C2    106.72  3.000
 OPT  H1    C1   C2    110.18  3.000
 OPT  N16   C2   O3    123.36  3.000
 OPT  N16   C2   C1    114.14  3.000
 OPT  O3    C2   C1    122.49  3.000
 OPT  C6    C7   C8    118.22  3.000
 OPT  C8    C7   C1    120.91  3.000
 OPT  C6    C7   C1    120.85  3.000
 OPT  H8    C8   C9    119.36  3.000
 OPT  C9    C8   C7    121.01  3.000
 OPT  H8    C8   C7    119.63  3.000
 OPT  H9    C9   C4    119.97  3.000
 OPT  H9    C9   C8    119.08  3.000
 OPT  C4    C9   C8    120.94  3.000
 OPT  H10   C10  C15   120.28  3.000
 OPT  C15   C10  C13   119.42  3.000
 OPT  H10   C10  C13   120.30  3.000
 OPT  H11   C11  C13   119.15  3.000
 OPT  C13   C11  C12   120.88  3.000
 OPT  H11   C11  C12   119.96  3.000
 OPT  C4    C12  C14   120.81  3.000
 OPT  C14   C12  C11   118.24  3.000
 OPT  C4    C12  C11   120.95  3.000
 OPT  H13   C13  C11   119.60  3.000
 OPT  H13   C13  C10   120.11  3.000
 OPT  C11   C13  C10   120.29  3.000
 OPT  H14   C14  C15   119.21  3.000
 OPT  C15   C14  C12   120.92  3.000
 OPT  H14   C14  C12   119.86  3.000
 OPT  H15   C15  C14   119.63  3.000
 OPT  H15   C15  C10   120.12  3.000
 OPT  C14   C15  C10   120.25  3.000
 OPT  H20A  C20  H20   108.06  3.000
 OPT  H20A  C20  SG2   109.31  3.000
 OPT  H20   C20  SG2   108.91  3.000
 OPT  SG2   C20  C17   110.74  3.000
 OPT  H20A  C20  C17   109.76  3.000
 OPT  H20   C20  C17   110.01  3.000
 OPT  H22A  C22  H22   108.21  3.000
 OPT  H22A  C22  C23   111.11  3.000
 OPT  H22   C22  C23   111.30  3.000
 OPT  C23   C22  SG2   108.26  3.000
 OPT  H22A  C22  SG2   109.32  3.000
 OPT  H22   C22  SG2   108.59  3.000
 OPT  H24   C24  C26   119.76  3.000
 OPT  C26   C24  C23   120.58  3.000
 OPT  H24   C24  C23   119.66  3.000
 OPT  H27   C27  C28   120.15  3.000
 OPT  C28   C27  C25   120.08  3.000
 OPT  H27   C27  C25   119.76  3.000
 OPT  HN29  N29  C18   118.84  3.000
 OPT  C18   N29  C30   124.39  3.000
 OPT  HN29  N29  C30   116.75  3.000
 OPT  H30   C30  C38   110.22  3.000
 OPT  H30   C30  C31   109.36  3.000
 OPT  C38   C30  C31   108.19  3.000
 OPT  C31   C30  N29   111.80  3.000
 OPT  H30   C30  N29   108.02  3.000
 OPT  C38   C30  N29   109.24  3.000
 OPT  H31A  C31  H31   105.83  3.000
 OPT  H31A  C31  C32   109.84  3.000
 OPT  H31   C31  C32   109.50  3.000
 OPT  C32   C31  C30   113.89  3.000
 OPT  H31A  C31  C30   109.05  3.000
 OPT  H31   C31  C30   108.42  3.000
 OPT  H32A  C32  H32   106.66  3.000
 OPT  H32A  C32  C33   109.61  3.000
 OPT  H32   C32  C33   109.01  3.000
 OPT  H32A  C32  C31   110.36  3.000
 OPT  H32   C32  C31   109.80  3.000
 OPT  C33   C32  C31   111.27  3.000
 OPT  H33A  C33  H33   106.09  3.000
 OPT  H33A  C33  N34   112.40  3.000
 OPT  H33   C33  N34   108.36  3.000
 OPT  N34   C33  C32   110.99  3.000
 OPT  H33A  C33  C32   109.28  3.000
 OPT  H33   C33  C32   109.58  3.000
 OPT  H541  C35  N37   105.96  3.000
 OPT  H541  C35  N36   111.63  3.000
 OPT  N37   C35  N36   112.22  3.000
 OPT  H541  C35  N34   110.93  3.000
 OPT  N37   C35  N34   108.56  3.000
 OPT  N36   C35  N34   107.54  3.000
 OPT  C5    C4   C12   121.07  3.000
 OPT  C5    C4   C9    117.90  3.000
 OPT  C12   C4   C9    121.03  3.000
 OPT  H5    C5   C6    119.10  3.000
 OPT  H5    C5   C4    119.91  3.000
 OPT  C6    C5   C4    120.98  3.000
 OPT  H6    C6   C5    119.29  3.000
 OPT  H6    C6   C7    119.77  3.000
 OPT  C5    C6   C7    120.94  3.000
 OPT  HN16  N16  C17   117.16  3.000
 OPT  HN16  N16  C2    119.18  3.000
 OPT  C17   N16  C2    123.43  3.000
 OPT  H17   C17  C18   110.13  3.000
 OPT  H17   C17  N16   108.19  3.000
 OPT  C18   C17  N16   109.32  3.000
 OPT  H17   C17  C20   109.14  3.000
 OPT  C18   C17  C20   107.62  3.000
 OPT  N16   C17  C20   112.43  3.000
 OPT  O19   C18  C17   121.15  3.000
 OPT  O19   C18  N29   124.70  3.000
 OPT  C17   C18  N29   114.08  3.000
 OPT  C25   C23  C24   118.93  3.000
 OPT  C25   C23  C22   120.46  3.000
 OPT  C24   C23  C22   120.58  3.000
 OPT  H25   C25  C23   119.59  3.000
 OPT  H25   C25  C27   119.80  3.000
 OPT  C23   C25  C27   120.61  3.000
 OPT  H26   C26  C28   120.10  3.000
 OPT  C28   C26  C24   120.12  3.000
 OPT  H26   C26  C24   119.78  3.000
 OPT  H28   C28  C26   120.12  3.000
 OPT  H28   C28  C27   120.21  3.000
 OPT  C26   C28  C27   119.67  3.000
 OPT  HN34  N34  C35   109.16  3.000
 OPT  HN34  N34  C33   108.72  3.000
 OPT  C35   N34  C33   113.60  3.000
 OPT  HN3A  N36  HN36  105.30  3.000
 OPT  HN3A  N36  C35   109.95  3.000
 OPT  HN36  N36  C35   108.52  3.000
 OPT  H551  N37  HN37  107.07  3.000
 OPT  H551  N37  C35   109.17  3.000
 OPT  HN37  N37  C35   110.40  3.000
 OPT  N40   C38  O39   124.23  3.000
 OPT  N40   C38  C30   114.35  3.000
 OPT  O39   C38  C30   121.34  3.000
 OPT  HN40  N40  C41   117.14  3.000
 OPT  HN40  N40  C38   118.80  3.000
 OPT  C41   N40  C38   123.42  3.000
 OPT  H41   C41  C44   109.13  3.000
 OPT  H41   C41  C42   110.16  3.000
 OPT  C44   C41  C42   108.75  3.000
 OPT  C42   C41  N40   109.91  3.000
 OPT  H41   C41  N40   107.35  3.000
 OPT  C44   C41  N40   111.53  3.000
 OPT  N60   C42  O43   123.87  3.000
 OPT  O43   C42  C41   121.06  3.000
 OPT  N60   C42  C41   114.98  3.000
 OPT  H44A  C44  H44   106.64  3.000
 OPT  H44A  C44  C45   111.09  3.000
 OPT  H44   C44  C45   109.02  3.000
 OPT  H44A  C44  C41   108.01  3.000
 OPT  H44   C44  C41   109.15  3.000
 OPT  C45   C44  C41   112.74  3.000
 OPT  C47   C45  C46   117.65  3.000
 OPT  C46   C45  C44   121.74  3.000
 OPT  C47   C45  C44   120.60  3.000
 OPT  H46   C46  C48   118.63  3.000
 OPT  H46   C46  C45   119.88  3.000
 OPT  C48   C46  C45   121.49  3.000
 OPT  H47   C47  C49   118.76  3.000
 OPT  H47   C47  C45   119.55  3.000
 OPT  C49   C47  C45   121.70  3.000
 OPT  H48   C48  C50   119.72  3.000
 OPT  H48   C48  C46   120.26  3.000
 OPT  C50   C48  C46   120.03  3.000
 OPT  H49   C49  C50   120.48  3.000
 OPT  H49   C49  C47   119.69  3.000
 OPT  C50   C49  C47   119.83  3.000
 OPT  O51   C50  C49   122.87  3.000
 OPT  O51   C50  C48   117.84  3.000
 OPT  C49   C50  C48   119.30  3.000
 OPT  HO51  O51  C50   110.39  3.000
 OPT  C58   C52  C57   120.57  3.000
 OPT  C58   C52  C53   120.83  3.000
 OPT  C57   C52  C53   118.58  3.000
 OPT  H53   C53  C54   119.63  3.000
 OPT  H53   C53  C52   119.56  3.000
 OPT  C54   C53  C52   120.81  3.000
 OPT  H54   C54  C55   120.07  3.000
 OPT  C55   C54  C53   120.12  3.000
 OPT  H54   C54  C53   119.81  3.000
 OPT  H55   C55  C56   120.22  3.000
 OPT  C56   C55  C54   119.56  3.000
 OPT  H55   C55  C54   120.22  3.000
 OPT  H56   C56  C57   119.77  3.000
 OPT  C57   C56  C55   120.10  3.000
 OPT  H56   C56  C55   120.13  3.000
 OPT  H57   C57  C56   119.69  3.000
 OPT  H57   C57  C52   119.48  3.000
 OPT  C56   C57  C52   120.83  3.000
 OPT  H58A  C58  H58   107.07  3.000
 OPT  H58A  C58  C59   109.49  3.000
 OPT  H58   C58  C59   109.20  3.000
 OPT  H58A  C58  C52   109.80  3.000
 OPT  H58   C58  C52   110.19  3.000
 OPT  C59   C58  C52   110.99  3.000
 OPT  H59A  C59  H59   107.08  3.000
 OPT  H59A  C59  N60   108.84  3.000
 OPT  H59   C59  N60   110.69  3.000
 OPT  H59A  C59  C58   109.91  3.000
 OPT  H59   C59  C58   109.84  3.000
 OPT  N60   C59  C58   110.41  3.000
 OPT  HN60  N60  C59   117.63  3.000
 OPT  HN60  N60  C42   118.64  3.000
 OPT  C59   N60  C42   123.50  3.000
 OPT  C22   SG2  C20    98.62  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OPT  CONST_01  C4    C5   C6   C7      0.00   0.0  0
 OPT  CONST_02  C4    C9   C8   C7      0.00   0.0  0
 OPT  CONST_03  C5    C6   C7   C8      0.00   0.0  0
 OPT  CONST_04  C12   C4   C9   C8    180.00   0.0  0
 OPT  CONST_05  C5    C4   C9   C8      0.00   0.0  0
 OPT  CONST_06  C6    C7   C8   C9      0.00   0.0  0
 OPT  CONST_09  C6    C5   C4   C9      0.00   0.0  0
 OPT  CONST_10  C12   C11  C13  C10     0.00   0.0  0
 OPT  CONST_11  C12   C14  C15  C10     0.00   0.0  0
 OPT  CONST_13  C15   C14  C12  C11     0.00   0.0  0
 OPT  CONST_14  C15   C10  C13  C11     0.00   0.0  0
 OPT  CONST_15  C6    C5   C4   C12   180.00   0.0  0
 OPT  CONST_16  C14   C15  C10  C13     0.00   0.0  0
 OPT  CONST_17  C4    C12  C11  C13   180.00   0.0  0
 OPT  CONST_18  C14   C12  C11  C13     0.00   0.0  0
 OPT  CONST_20  C4    C12  C14  C15   180.00   0.0  0
 OPT  CONST_21  C27   C25  C23  C24     0.00   0.0  0
 OPT  CONST_22  C27   C28  C26  C24     0.00   0.0  0
 OPT  CONST_23  C28   C26  C24  C23     0.00   0.0  0
 OPT  CONST_24  C28   C27  C25  C23     0.00   0.0  0
 OPT  CONST_25  C26   C28  C27  C25     0.00   0.0  0
 OPT  CONST_26  C26   C24  C23  C25     0.00   0.0  0
 OPT  CONST_27  C50   C49  C47  C45     0.00   0.0  0
 OPT  CONST_28  C50   C48  C46  C45     0.00   0.0  0
 OPT  CONST_29  C49   C47  C45  C46     0.00   0.0  0
 OPT  CONST_30  C49   C50  C48  C46     0.00   0.0  0
 OPT  CONST_31  C48   C46  C45  C47     0.00   0.0  0
 OPT  CONST_32  C48   C50  C49  C47     0.00   0.0  0
 OPT  CONST_33  C55   C54  C53  C52     0.00   0.0  0
 OPT  CONST_34  C55   C56  C57  C52     0.00   0.0  0
 OPT  CONST_35  C56   C57  C52  C53     0.00   0.0  0
 OPT  CONST_36  C56   C55  C54  C53     0.00   0.0  0
 OPT  CONST_37  C57   C52  C53  C54     0.00   0.0  0
 OPT  CONST_38  C57   C56  C55  C54     0.00   0.0  0
 OPT  CONST_39  C5    C6   C7   C1    180.00   0.0  0
 OPT  CONST_40  C9    C8   C7   C1    180.00   0.0  0
 OPT  CONST_41  C26   C24  C23  C22   180.00   0.0  0
 OPT  CONST_42  C27   C25  C23  C22   180.00   0.0  0
 OPT  CONST_43  C49   C47  C45  C44   180.00   0.0  0
 OPT  CONST_44  C48   C46  C45  C44   180.00   0.0  0
 OPT  CONST_45  O51   C50  C48  C46   180.00   0.0  0
 OPT  CONST_46  O51   C50  C49  C47   180.00   0.0  0
 OPT  CONST_47  C58   C52  C53  C54   180.00   0.0  0
 OPT  CONST_48  C58   C52  C57  C56   180.00   0.0  0
 OPT  CONST_49  H5    C5   C6   C7    180.00   0.0  0
 OPT  CONST_50  H9    C9   C8   C7    180.00   0.0  0
 OPT  CONST_51  H6    C6   C7   C8    180.00   0.0  0
 OPT  CONST_52  H11   C11  C13  C10   180.00   0.0  0
 OPT  CONST_53  H14   C14  C15  C10   180.00   0.0  0
 OPT  CONST_54  H10   C10  C13  C11   180.00   0.0  0
 OPT  CONST_55  H13   C13  C11  C12   180.00   0.0  0
 OPT  CONST_56  H15   C15  C14  C12   180.00   0.0  0
 OPT  CONST_57  H25   C25  C23  C24   180.00   0.0  0
 OPT  CONST_58  H28   C28  C26  C24   180.00   0.0  0
 OPT  CONST_59  H26   C26  C28  C27   180.00   0.0  0
 OPT  CONST_60  H8    C8   C9   C4    180.00   0.0  0
 OPT  CONST_61  H27   C27  C25  C23   180.00   0.0  0
 OPT  CONST_62  H24   C24  C23  C25   180.00   0.0  0
 OPT  CONST_63  H49   C49  C47  C45   180.00   0.0  0
 OPT  CONST_64  H48   C48  C46  C45   180.00   0.0  0
 OPT  CONST_65  H47   C47  C45  C46   180.00   0.0  0
 OPT  CONST_66  H46   C46  C45  C47   180.00   0.0  0
 OPT  CONST_67  H54   C54  C53  C52   180.00   0.0  0
 OPT  CONST_68  H56   C56  C57  C52   180.00   0.0  0
 OPT  CONST_69  H57   C57  C52  C53   180.00   0.0  0
 OPT  CONST_70  H55   C55  C54  C53   180.00   0.0  0
 OPT  CONST_71  H53   C53  C54  C55   180.00   0.0  0
 OPT  CONST_72  C17   N16  C2   C1    180.00   0.0  0
 OPT  CONST_73  C17   C18  N29  C30   180.00   0.0  0
 OPT  CONST_74  O19   C18  N29  C30     0.00   0.0  0
 OPT  CONST_75  C41   N40  C38  C30   180.00   0.0  0
 OPT  CONST_76  C17   N16  C2   O3      0.00   0.0  0
 OPT  CONST_77  C41   N40  C38  O39     0.00   0.0  0
 OPT  CONST_78  C59   N60  C42  C41   180.00   0.0  0
 OPT  CONST_79  C59   N60  C42  O43     0.00   0.0  0
 OPT  CONST_80  HN16  N16  C2   C1      0.00   0.0  0
 OPT  CONST_81  HN40  N40  C38  C30     0.00   0.0  0
 OPT  CONST_82  HN29  N29  C18  C17     0.00   0.0  0
 OPT  CONST_83  HN60  N60  C42  C41     0.00   0.0  0
 OPT  Var_01    C6    C7   C1   C2     90.87  30.0  2
 OPT  Var_02    SG2   C22  C23  C24    89.41  30.0  2
 OPT  Var_03    C47   C45  C44  C41   121.08  30.0  2
 OPT  Var_04    C59   C58  C52  C53    91.65  30.0  2
 OPT  Var_05    O3    C2   C1   C7     23.19  30.0  3
 OPT  Var_06    C23   C22  SG2  C20  -174.71  30.0  1
 OPT  Var_07    N60   C59  C58  C52   179.66  30.0  3
 OPT  Var_08    C17   C20  SG2  C22   176.64  30.0  3
 OPT  Var_09    C33   C32  C31  C30   177.38  30.0  1
 OPT  Var_10    N34   C33  C32  C31   175.71  30.0  3
 OPT  Var_11    C35   N34  C33  C32   176.62  30.0  1
 OPT  Var_12    N36   C35  N34  C33   162.00  30.0  3
 OPT  Var_13    C58   C59  N60  C42  -157.51  30.0  1
 OPT  Var_14    HN36  N36  C35  N34   176.18  30.0  3
 OPT  Var_15    HN37  N37  C35  N34   170.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OPT  chir_01  C30  N29  C38  C31  negativ
 OPT  chir_02  C17  N16  C20  C18  negativ
 OPT  chir_03  C41  N40  C42  C44  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OPT  plan-1  C1    0.020
 OPT  plan-1  C7    0.020
 OPT  plan-1  C8    0.020
 OPT  plan-1  C9    0.020
 OPT  plan-1  C12   0.020
 OPT  plan-1  C4    0.020
 OPT  plan-1  C5    0.020
 OPT  plan-1  C6    0.020
 OPT  plan-1  H8    0.020
 OPT  plan-1  H9    0.020
 OPT  plan-1  H5    0.020
 OPT  plan-1  H6    0.020
 OPT  plan-2  C10   0.020
 OPT  plan-2  C11   0.020
 OPT  plan-2  C12   0.020
 OPT  plan-2  C13   0.020
 OPT  plan-2  C14   0.020
 OPT  plan-2  C15   0.020
 OPT  plan-2  C4    0.020
 OPT  plan-2  H10   0.020
 OPT  plan-2  H11   0.020
 OPT  plan-2  H13   0.020
 OPT  plan-2  H14   0.020
 OPT  plan-2  H15   0.020
 OPT  plan-3  C22   0.020
 OPT  plan-3  C24   0.020
 OPT  plan-3  C27   0.020
 OPT  plan-3  C23   0.020
 OPT  plan-3  C25   0.020
 OPT  plan-3  C26   0.020
 OPT  plan-3  C28   0.020
 OPT  plan-3  H24   0.020
 OPT  plan-3  H27   0.020
 OPT  plan-3  H25   0.020
 OPT  plan-3  H26   0.020
 OPT  plan-3  H28   0.020
 OPT  plan-4  C44   0.020
 OPT  plan-4  C45   0.020
 OPT  plan-4  C46   0.020
 OPT  plan-4  C47   0.020
 OPT  plan-4  C48   0.020
 OPT  plan-4  C49   0.020
 OPT  plan-4  C50   0.020
 OPT  plan-4  O51   0.020
 OPT  plan-4  H46   0.020
 OPT  plan-4  H47   0.020
 OPT  plan-4  H48   0.020
 OPT  plan-4  H49   0.020
 OPT  plan-5  C52   0.020
 OPT  plan-5  C53   0.020
 OPT  plan-5  C54   0.020
 OPT  plan-5  C55   0.020
 OPT  plan-5  C56   0.020
 OPT  plan-5  C57   0.020
 OPT  plan-5  C58   0.020
 OPT  plan-5  H53   0.020
 OPT  plan-5  H54   0.020
 OPT  plan-5  H55   0.020
 OPT  plan-5  H56   0.020
 OPT  plan-5  H57   0.020
 OPT  plan-6  C1    0.020
 OPT  plan-6  C2    0.020
 OPT  plan-6  O3    0.020
 OPT  plan-6  N16   0.020
 OPT  plan-6  C17   0.020
 OPT  plan-6  HN16  0.020
 OPT  plan-7  N29   0.020
 OPT  plan-7  C30   0.020
 OPT  plan-7  C17   0.020
 OPT  plan-7  C18   0.020
 OPT  plan-7  O19   0.020
 OPT  plan-7  HN29  0.020
 OPT  plan-8  C30   0.020
 OPT  plan-8  C38   0.020
 OPT  plan-8  O39   0.020
 OPT  plan-8  N40   0.020
 OPT  plan-8  C41   0.020
 OPT  plan-8  HN40  0.020
 OPT  plan-9  C41   0.020
 OPT  plan-9  C42   0.020
 OPT  plan-9  O43   0.020
 OPT  plan-9  C59   0.020
 OPT  plan-9  N60   0.020
 OPT  plan-9  HN60  0.020

