# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:01:44 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)Cc3ccccc3
#
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
 D0R  D0R  N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide  peptide  86  41  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D0R
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
 D0R  C21   C  C     0   0.773    2.7279   1.9923  -0.2237
 D0R  N74   N  NT    0  -0.481    3.7886   1.6625  -1.0199
 D0R  C75   C  CH2   0  -0.392    5.1401   1.9534  -0.5841
 D0R  O76   O  O     0  -0.552    2.8610   2.3149   0.9536
 D0R  C77   C  CR5   0   0.341    5.9515   0.7170  -0.3446
 D0R  C80   C  CR15  0  -0.548    6.9007   0.2295  -1.1847
 D0R  S81   S  S2    0   0.201    7.5626  -1.2190  -0.5500
 D0R  C82   C  CR5   0   0.108    6.5127  -1.0730   0.8254
 D0R  N83   N  N     0  -0.393    5.7504  -0.0301   0.7866
 D0R  C85   C  CH1   0  -0.345    6.5196  -2.0929   1.9223
 D0R  C86   C  CH3   0  -0.649    5.9621  -3.4295   1.4313
 D0R  C90   C  CH3   0  -0.654    7.9150  -2.2667   2.5196
 D0R  C95   C  CH3   0  -0.569    3.6256   1.1818  -2.3724
 D0R  N20   N  NH1   0  -0.690    1.5159   1.9549  -0.8351
 D0R  C19   C  CH1   0  -0.170    0.2633   2.1880  -0.1575
 D0R  C18   C  C     0   0.583   -0.6788   1.0704  -0.6115
 D0R  O61   O  O     0  -0.500   -0.8564   0.8751  -1.8068
 D0R  C62   C  CH1   0  -0.228   -0.3274   3.5736  -0.4712
 D0R  C64   C  CH3   0  -0.683   -1.6427   3.7774   0.2722
 D0R  C68   C  CH3   0  -0.651    0.6605   4.6818  -0.1268
 D0R  N11   N  NH2   0  -0.798   -5.9754  -0.1448   1.8614
 D0R  C12   C  CH1   0  -0.102   -5.8052  -0.4902   0.4586
 D0R  C13   C  CH1   0   0.057   -4.3857  -0.1283   0.0006
 D0R  C14   C  CH2   0  -0.458   -3.3357  -0.9569   0.7321
 D0R  C15   C  CH1   0  -0.075   -1.9314  -0.9153   0.1334
 D0R  C28   C  CR6   0   0.142   -8.2526  -0.2840  -0.1227
 D0R  C31   C  CR16  0  -0.325   -9.0674   0.5019   0.6897
 D0R  C32   C  CR16  0  -0.241  -10.3417   0.0789   1.0474
 D0R  C33   C  CR16  0  -0.275  -10.8236  -1.1426   0.5971
 D0R  C34   C  CR16  0  -0.240  -10.0220  -1.9363  -0.2146
 D0R  C35   C  CR16  0  -0.308   -8.7498  -1.5088  -0.5678
 D0R  O41   O  OH1   0  -0.663   -4.1611   1.2632   0.1103
 D0R  C44   C  CH2   0  -0.529   -1.0833  -2.0691   0.7028
 D0R  C45   C  CR6   0   0.157    0.3384  -2.0362   0.2232
 D0R  C48   C  CR16  0  -0.316    1.3249  -1.3917   0.9652
 D0R  C49   C  CR16  0  -0.233    2.6282  -1.3044   0.4992
 D0R  C50   C  CR16  0  -0.275    2.9684  -1.8727  -0.7204
 D0R  C51   C  CR16  0  -0.241    1.9968  -2.5251  -1.4687
 D0R  C52   C  CR16  0  -0.307    0.6920  -2.6014  -0.9995
 D0R  N58   N  NH1   0  -0.623   -1.2504   0.3448   0.3585
 D0R  H75   H  HCH2  0   0.258    5.6377   2.5663  -1.3407
 D0R  H75A  H  HCH2  0   0.273    5.0970   2.5426   0.3294
 D0R  H80   H  HCR5  0   0.304    7.2372   0.6435  -2.1223
 D0R  H85   H  HCH1  0   0.265    5.8526  -1.6975   2.6929
 D0R  H86   H  HCH3  0   0.222    6.6019  -3.8644   0.6612
 D0R  H86A  H  HCH3  0   0.242    5.9065  -4.1404   2.2561
 D0R  H86B  H  HCH3  0   0.242    4.9609  -3.3165   1.0156
 D0R  H90   H  HCH3  0   0.242    8.3288  -1.3180   2.8610
 D0R  H90A  H  HCH3  0   0.243    7.8761  -2.9439   3.3735
 D0R  H90B  H  HCH3  0   0.224    8.6068  -2.6963   1.7919
 D0R  H95   H  HCH3  0   0.245    3.3551   1.9757  -3.0761
 D0R  H95A  H  HCH3  0   0.263    4.5641   0.7493  -2.7124
 D0R  H95B  H  HCH3  0   0.252    2.8825   0.3854  -2.4250
 D0R  HN20  H  HNH1  0   0.399    1.4455   1.7673  -1.8213
 D0R  H19   H  HCH1  0   0.253    0.4454   2.1253   0.9176
 D0R  H62   H  HCH1  0   0.222   -0.5264   3.6152  -1.5480
 D0R  H64   H  HCH3  0   0.216   -1.4979   3.6950   1.3526
 D0R  H64A  H  HCH3  0   0.232   -2.0468   4.7700   0.0697
 D0R  H64B  H  HCH3  0   0.245   -2.4001   3.0513  -0.0205
 D0R  H68   H  HCH3  0   0.229    1.5721   4.6166  -0.7203
 D0R  H68A  H  HCH3  0   0.228    0.2140   5.6580  -0.3217
 D0R  H68B  H  HCH3  0   0.216    0.9425   4.6472   0.9271
 D0R  HN11  H  HNH2  0   0.337   -6.1727   0.8450   1.9545
 D0R  H12   H  HCH1  0   0.235   -5.8966  -1.5788   0.3765
 D0R  H13   H  HCH1  0   0.225   -4.3161  -0.3569  -1.0694
 D0R  H14   H  HCH2  0   0.237   -3.3033  -0.6770   1.7903
 D0R  H14A  H  HCH2  0   0.238   -3.6633  -2.0000   0.7131
 D0R  H15   H  HCH1  0   0.256   -2.0016  -1.0448  -0.9475
 D0R  H31   H  HCR6  0   0.245   -8.7067   1.4621   1.0401
 D0R  H32   H  HCR6  0   0.253  -10.9586   0.7057   1.6788
 D0R  H33   H  HCR6  0   0.252  -11.8172  -1.4713   0.8731
 D0R  H34   H  HCR6  0   0.252  -10.3889  -2.8884  -0.5765
 D0R  H35   H  HCR6  0   0.245   -8.1323  -2.1333  -1.2035
 D0R  HO41  H  HOH1  0   0.440   -3.9556   1.4624   1.0292
 D0R  H44   H  HCH2  0   0.246   -1.1151  -2.0248   1.7960
 D0R  H44A  H  HCH2  0   0.255   -1.5587  -3.0091   0.4134
 D0R  H48   H  HCR6  0   0.238    1.0700  -0.9505   1.9220
 D0R  H49   H  HCR6  0   0.264    3.3793  -0.7806   1.0747
 D0R  H50   H  HCR6  0   0.240    3.9866  -1.8055  -1.0844
 D0R  H51   H  HCR6  0   0.247    2.2543  -2.9748  -2.4196
 D0R  H52   H  HCR6  0   0.239   -0.0612  -3.1100  -1.5907
 D0R  HN58  H  HNH1  0   0.390   -1.0073   0.5661   1.3118
 D0R  HN1A  H  HNH2  0   0.354   -6.7842  -0.6195   2.2404
 D0R  C26   C  CH2   0  -0.528   -6.8560   0.1404  -0.4739
 D0R  H26   H  HCH2  0   0.242   -6.7692   1.2290  -0.4203
 D0R  H26A  H  HCH2  0   0.240   -6.6353  -0.1463  -1.5061

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
 D0R  C12  N11   single    1.455  0.020  1.455
 D0R  N11  HN11  single    0.890  0.020  1.040
 D0R  N11  HN1A  single    0.890  0.020  1.040
 D0R  C26  C12   single    1.540  0.020  1.540
 D0R  C12  C13   single    1.535  0.020  1.535
 D0R  C12  H12   single    0.970  0.020  1.090
 D0R  C13  C14   single    1.525  0.020  1.525
 D0R  C13  O41   single    1.414  0.020  1.414
 D0R  C13  H13   single    0.970  0.020  1.090
 D0R  C14  C15   single    1.527  0.020  1.527
 D0R  C14  H14   single    0.970  0.020  1.090
 D0R  C14  H14A  single    0.970  0.020  1.090
 D0R  N58  C15   single    1.450  0.020  1.450
 D0R  C15  C44   single    1.541  0.020  1.541
 D0R  C15  H15   single    0.970  0.020  1.090
 D0R  C19  C18   single    1.531  0.020  1.531
 D0R  N58  C18   single    1.339  0.020  1.339
 D0R  C18  O61   double    1.224  0.020  1.224
 D0R  N20  C19   single    1.443  0.020  1.443
 D0R  C19  C62   single    1.539  0.020  1.539
 D0R  C19  H19   single    0.970  0.020  1.090
 D0R  C21  N20   single    1.358  0.020  1.358
 D0R  N20  HN20  single    0.860  0.020  1.020
 D0R  N74  C21   single    1.367  0.020  1.367
 D0R  C21  O76   double    1.228  0.020  1.228
 D0R  C28  C26   single    1.501  0.020  1.501
 D0R  C26  H26   single    0.970  0.020  1.090
 D0R  C26  H26A  single    0.970  0.020  1.090
 D0R  C35  C28   aromatic  1.395  0.020  1.395
 D0R  C28  C31   aromatic  1.393  0.020  1.393
 D0R  C32  C31   aromatic  1.390  0.020  1.390
 D0R  C31  H31   single    0.930  0.020  1.080
 D0R  C33  C32   aromatic  1.388  0.020  1.388
 D0R  C32  H32   single    0.930  0.020  1.080
 D0R  C34  C33   aromatic  1.390  0.020  1.390
 D0R  C33  H33   single    0.930  0.020  1.080
 D0R  C34  C35   aromatic  1.388  0.020  1.388
 D0R  C34  H34   single    0.930  0.020  1.080
 D0R  C35  H35   single    0.930  0.020  1.080
 D0R  O41  HO41  single    0.850  0.020  0.980
 D0R  C44  C45   single    1.501  0.020  1.501
 D0R  C44  H44   single    0.970  0.020  1.090
 D0R  C44  H44A  single    0.970  0.020  1.090
 D0R  C52  C45   aromatic  1.393  0.020  1.393
 D0R  C45  C48   aromatic  1.393  0.020  1.393
 D0R  C48  C49   aromatic  1.387  0.020  1.387
 D0R  C48  H48   single    0.930  0.020  1.080
 D0R  C50  C49   aromatic  1.388  0.020  1.388
 D0R  C49  H49   single    0.930  0.020  1.080
 D0R  C51  C50   aromatic  1.389  0.020  1.389
 D0R  C50  H50   single    0.930  0.020  1.080
 D0R  C52  C51   aromatic  1.389  0.020  1.389
 D0R  C51  H51   single    0.930  0.020  1.080
 D0R  C52  H52   single    0.930  0.020  1.080
 D0R  N58  HN58  single    0.860  0.020  1.020
 D0R  C64  C62   single    1.525  0.020  1.525
 D0R  C62  C68   single    1.524  0.020  1.524
 D0R  C62  H62   single    0.970  0.020  1.090
 D0R  C64  H64   single    0.970  0.020  1.090
 D0R  C64  H64A  single    0.970  0.020  1.090
 D0R  C64  H64B  single    0.970  0.020  1.090
 D0R  C68  H68   single    0.970  0.020  1.090
 D0R  C68  H68A  single    0.970  0.020  1.090
 D0R  C68  H68B  single    0.970  0.020  1.090
 D0R  C95  N74   single    1.445  0.020  1.445
 D0R  C75  N74   single    1.450  0.020  1.450
 D0R  C77  C75   single    1.498  0.020  1.498
 D0R  C75  H75   single    0.970  0.020  1.090
 D0R  C75  H75A  single    0.970  0.020  1.090
 D0R  N83  C77   aromatic  1.370  0.020  1.370
 D0R  C77  C80   aromatic  1.358  0.020  1.358
 D0R  S81  C80   aromatic  1.714  0.020  1.714
 D0R  C80  H80   single    0.930  0.020  1.080
 D0R  C82  S81   aromatic  1.737  0.020  1.737
 D0R  C85  C82   single    1.498  0.020  1.498
 D0R  C82  N83   aromatic  1.292  0.020  1.292
 D0R  C86  C85   single    1.529  0.020  1.529
 D0R  C90  C85   single    1.528  0.020  1.528
 D0R  C85  H85   single    0.970  0.020  1.090
 D0R  C86  H86   single    0.970  0.020  1.090
 D0R  C86  H86A  single    0.970  0.020  1.090
 D0R  C86  H86B  single    0.970  0.020  1.090
 D0R  C90  H90   single    0.970  0.020  1.090
 D0R  C90  H90A  single    0.970  0.020  1.090
 D0R  C90  H90B  single    0.970  0.020  1.090
 D0R  C95  H95   single    0.970  0.020  1.090
 D0R  C95  H95A  single    0.970  0.020  1.090
 D0R  C95  H95B  single    0.970  0.020  1.090

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
 D0R  N20   C21  O76   122.39  3.000
 D0R  O76   C21  N74   122.54  3.000
 D0R  N20   C21  N74   115.07  3.000
 D0R  C95   N74  C75   116.97  3.000
 D0R  C75   N74  C21   120.00  3.000
 D0R  C95   N74  C21   122.56  3.000
 D0R  H75A  C75  H75   107.19  3.000
 D0R  H75A  C75  C77   109.52  3.000
 D0R  H75   C75  C77   109.07  3.000
 D0R  H75A  C75  N74   108.92  3.000
 D0R  H75   C75  N74   109.19  3.000
 D0R  C77   C75  N74   112.79  3.000
 D0R  N83   C77  C80   114.67  3.000
 D0R  C80   C77  C75   125.16  3.000
 D0R  N83   C77  C75   120.16  3.000
 D0R  H80   C80  S81   121.71  3.000
 D0R  H80   C80  C77   128.16  3.000
 D0R  S81   C80  C77   110.13  3.000
 D0R  C82   S81  C80    89.36  3.000
 D0R  C85   C82  N83   125.04  3.000
 D0R  N83   C82  S81   113.62  3.000
 D0R  C85   C82  S81   121.34  3.000
 D0R  C82   N83  C77   112.22  3.000
 D0R  H85   C85  C90   108.83  3.000
 D0R  H85   C85  C86   108.67  3.000
 D0R  C90   C85  C86   111.04  3.000
 D0R  H85   C85  C82   105.50  3.000
 D0R  C90   C85  C82   111.59  3.000
 D0R  C86   C85  C82   111.00  3.000
 D0R  H86B  C86  H86A  108.02  3.000
 D0R  H86B  C86  H86   108.10  3.000
 D0R  H86A  C86  H86   107.68  3.000
 D0R  H86B  C86  C85   111.51  3.000
 D0R  H86A  C86  C85   110.21  3.000
 D0R  H86   C86  C85   111.17  3.000
 D0R  H90B  C90  H90A  107.46  3.000
 D0R  H90B  C90  H90   108.10  3.000
 D0R  H90A  C90  H90   107.99  3.000
 D0R  H90B  C90  C85   111.27  3.000
 D0R  H90A  C90  C85   110.13  3.000
 D0R  H90   C90  C85   111.73  3.000
 D0R  H95B  C95  H95A  106.41  3.000
 D0R  H95B  C95  H95   109.28  3.000
 D0R  H95A  C95  H95   107.49  3.000
 D0R  H95B  C95  N74   111.41  3.000
 D0R  H95A  C95  N74   109.12  3.000
 D0R  H95   C95  N74   112.86  3.000
 D0R  HN20  N20  C19   115.43  3.000
 D0R  HN20  N20  C21   120.58  3.000
 D0R  C19   N20  C21   123.98  3.000
 D0R  H19   C19  C62   108.44  3.000
 D0R  H19   C19  C18   110.65  3.000
 D0R  C62   C19  C18   111.15  3.000
 D0R  H19   C19  N20   107.95  3.000
 D0R  C62   C19  N20   112.52  3.000
 D0R  C18   C19  N20   106.09  3.000
 D0R  N58   C18  O61   123.97  3.000
 D0R  O61   C18  C19   119.70  3.000
 D0R  N58   C18  C19   116.33  3.000
 D0R  H62   C62  C68   108.19  3.000
 D0R  H62   C62  C64   108.51  3.000
 D0R  C68   C62  C64   110.60  3.000
 D0R  H62   C62  C19   107.71  3.000
 D0R  C68   C62  C19   111.10  3.000
 D0R  C64   C62  C19   110.62  3.000
 D0R  H64B  C64  H64A  107.40  3.000
 D0R  H64B  C64  H64   107.90  3.000
 D0R  H64A  C64  H64   107.53  3.000
 D0R  H64B  C64  C62   112.32  3.000
 D0R  H64A  C64  C62   110.54  3.000
 D0R  H64   C64  C62   110.95  3.000
 D0R  H68B  C68  H68A  107.86  3.000
 D0R  H68B  C68  H68   107.92  3.000
 D0R  H68A  C68  H68   107.37  3.000
 D0R  H68B  C68  C62   111.26  3.000
 D0R  H68A  C68  C62   110.18  3.000
 D0R  H68   C68  C62   112.06  3.000
 D0R  HN1A  N11  HN11  105.56  3.000
 D0R  HN1A  N11  C12   110.09  3.000
 D0R  HN11  N11  C12   110.07  3.000
 D0R  H12   C12  C26   107.73  3.000
 D0R  H12   C12  C13   106.80  3.000
 D0R  C26   C12  C13   110.72  3.000
 D0R  H12   C12  N11   107.37  3.000
 D0R  C13   C12  N11   109.88  3.000
 D0R  C26   C12  N11   114.01  3.000
 D0R  H13   C13  O41   105.72  3.000
 D0R  H13   C13  C14   108.14  3.000
 D0R  O41   C13  C14   112.85  3.000
 D0R  H13   C13  C12   107.50  3.000
 D0R  O41   C13  C12   110.84  3.000
 D0R  C14   C13  C12   111.45  3.000
 D0R  H14A  C14  H14   105.64  3.000
 D0R  H14A  C14  C15   107.13  3.000
 D0R  H14   C14  C15   110.16  3.000
 D0R  H14A  C14  C13   107.68  3.000
 D0R  H14   C14  C13   110.19  3.000
 D0R  C15   C14  C13   115.49  3.000
 D0R  H15   C15  N58   106.69  3.000
 D0R  H15   C15  C44   108.22  3.000
 D0R  N58   C15  C44   109.57  3.000
 D0R  H15   C15  C14   109.03  3.000
 D0R  C44   C15  C14   109.93  3.000
 D0R  N58   C15  C14   113.24  3.000
 D0R  C35   C28  C31   118.22  3.000
 D0R  C31   C28  C26   121.39  3.000
 D0R  C35   C28  C26   120.34  3.000
 D0R  H31   C31  C32   119.45  3.000
 D0R  H31   C31  C28   119.58  3.000
 D0R  C32   C31  C28   120.97  3.000
 D0R  H32   C32  C33   120.06  3.000
 D0R  H32   C32  C31   119.76  3.000
 D0R  C33   C32  C31   120.18  3.000
 D0R  H33   C33  C34   120.33  3.000
 D0R  H33   C33  C32   120.21  3.000
 D0R  C34   C33  C32   119.46  3.000
 D0R  H34   C34  C35   119.77  3.000
 D0R  H34   C34  C33   120.13  3.000
 D0R  C35   C34  C33   120.10  3.000
 D0R  H35   C35  C34   119.60  3.000
 D0R  H35   C35  C28   119.33  3.000
 D0R  C34   C35  C28   121.07  3.000
 D0R  HO41  O41  C13   108.16  3.000
 D0R  H44A  C44  H44   106.67  3.000
 D0R  H44A  C44  C45   110.28  3.000
 D0R  H44   C44  C45   110.23  3.000
 D0R  H44A  C44  C15   107.87  3.000
 D0R  H44   C44  C15   108.83  3.000
 D0R  C45   C44  C15   112.76  3.000
 D0R  C52   C45  C48   118.41  3.000
 D0R  C48   C45  C44   120.73  3.000
 D0R  C52   C45  C44   120.81  3.000
 D0R  H48   C48  C49   119.47  3.000
 D0R  H48   C48  C45   119.47  3.000
 D0R  C49   C48  C45   121.05  3.000
 D0R  H49   C49  C50   119.72  3.000
 D0R  H49   C49  C48   120.28  3.000
 D0R  C50   C49  C48   119.99  3.000
 D0R  H50   C50  C51   120.36  3.000
 D0R  H50   C50  C49   120.01  3.000
 D0R  C51   C50  C49   119.62  3.000
 D0R  H51   C51  C52   119.82  3.000
 D0R  H51   C51  C50   120.12  3.000
 D0R  C52   C51  C50   120.06  3.000
 D0R  H52   C52  C51   119.62  3.000
 D0R  H52   C52  C45   119.52  3.000
 D0R  C51   C52  C45   120.86  3.000
 D0R  HN58  N58  C15   116.79  3.000
 D0R  HN58  N58  C18   117.57  3.000
 D0R  C15   N58  C18   123.97  3.000
 D0R  H26A  C26  H26   106.93  3.000
 D0R  H26A  C26  C28   109.54  3.000
 D0R  H26   C26  C28   110.11  3.000
 D0R  H26A  C26  C12   109.05  3.000
 D0R  H26   C26  C12   108.90  3.000
 D0R  C28   C26  C12   112.16  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
 D0R  CONST_01  S81   C82  N83  C77    0.00   0.0  0
 D0R  CONST_02  C82   S81  C80  C77    0.00   0.0  0
 D0R  CONST_03  C82   N83  C77  C80    0.00   0.0  0
 D0R  CONST_04  N83   C82  S81  C80    0.00   0.0  0
 D0R  CONST_05  N83   C77  C80  S81    0.00   0.0  0
 D0R  CONST_06  C33   C34  C35  C28    0.00   0.0  0
 D0R  CONST_07  C33   C32  C31  C28    0.00   0.0  0
 D0R  CONST_08  C34   C35  C28  C31    0.00   0.0  0
 D0R  CONST_09  C34   C33  C32  C31    0.00   0.0  0
 D0R  CONST_10  C35   C28  C31  C32    0.00   0.0  0
 D0R  CONST_11  C35   C34  C33  C32    0.00   0.0  0
 D0R  CONST_12  C50   C51  C52  C45    0.00   0.0  0
 D0R  CONST_13  C50   C49  C48  C45    0.00   0.0  0
 D0R  CONST_14  C51   C52  C45  C48    0.00   0.0  0
 D0R  CONST_15  C51   C50  C49  C48    0.00   0.0  0
 D0R  CONST_16  C52   C45  C48  C49    0.00   0.0  0
 D0R  CONST_17  C52   C51  C50  C49    0.00   0.0  0
 D0R  CONST_18  C82   N83  C77  C75  180.00   0.0  0
 D0R  CONST_19  S81   C80  C77  C75  180.00   0.0  0
 D0R  CONST_20  C85   C82  N83  C77  180.00   0.0  0
 D0R  CONST_21  C85   C82  S81  C80  180.00   0.0  0
 D0R  CONST_22  C34   C35  C28  C26  180.00   0.0  0
 D0R  CONST_23  C32   C31  C28  C26  180.00   0.0  0
 D0R  CONST_24  C51   C52  C45  C44  180.00   0.0  0
 D0R  CONST_25  C49   C48  C45  C44  180.00   0.0  0
 D0R  CONST_26  H80   C80  S81  C82  180.00   0.0  0
 D0R  CONST_27  H34   C34  C35  C28  180.00   0.0  0
 D0R  CONST_28  H32   C32  C31  C28  180.00   0.0  0
 D0R  CONST_29  H35   C35  C28  C31  180.00   0.0  0
 D0R  CONST_30  H33   C33  C32  C31  180.00   0.0  0
 D0R  CONST_31  H31   C31  C32  C33  180.00   0.0  0
 D0R  CONST_32  H51   C51  C52  C45  180.00   0.0  0
 D0R  CONST_33  H49   C49  C48  C45  180.00   0.0  0
 D0R  CONST_34  H52   C52  C45  C48  180.00   0.0  0
 D0R  CONST_35  H50   C50  C49  C48  180.00   0.0  0
 D0R  CONST_36  H48   C48  C49  C50  180.00   0.0  0
 D0R  CONST_37  O76   C21  N74  C75    0.00   0.0  0
 D0R  CONST_38  C19   N20  C21  O76    0.00   0.0  0
 D0R  CONST_39  C95   N74  C21  O76  180.00   0.0  0
 D0R  CONST_40  C15   N58  C18  C19  180.00   0.0  0
 D0R  CONST_41  C15   N58  C18  O61    0.00   0.0  0
 D0R  CONST_42  C19   N20  C21  N74  180.00   0.0  0
 D0R  CONST_43  N20   C21  N74  C75  180.00   0.0  0
 D0R  CONST_44  N20   C21  N74  C95    0.00   0.0  0
 D0R  CONST_45  HN20  N20  C21  O76  180.00   0.0  0
 D0R  CONST_46  HN58  N58  C18  C19    0.00   0.0  0
 D0R  Var_01    N83   C77  C75  N74  -76.01  30.0  1
 D0R  Var_02    C86   C85  C82  S81  -68.39  30.0  2
 D0R  Var_03    C35   C28  C26  C12  -81.82  30.0  3
 D0R  Var_04    C52   C45  C44  C15  -84.28  30.0  2
 D0R  Var_05    C77   C75  N74  C21  114.63  30.0  2
 D0R  Var_06    H86   C86  C85  C82   64.70  30.0  3
 D0R  Var_07    H90   C90  C85  C82   54.81  30.0  3
 D0R  Var_08    H95   C95  N74  C21   74.98  30.0  3
 D0R  Var_09    H64   C64  C62  C19   59.31  30.0  3
 D0R  Var_10    H68   C68  C62  C19   62.50  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
 D0R  chir_01  C19  C18  N20  C62  negativ
 D0R  chir_02  C12  N11  C26  C13  negativ
 D0R  chir_03  C13  O41  C12  C14  positiv
 D0R  chir_04  C15  N58  C44  C14  negativ

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
 D0R  plan-1  C75   0.020
 D0R  plan-1  C77   0.020
 D0R  plan-1  C80   0.020
 D0R  plan-1  S81   0.020
 D0R  plan-1  C82   0.020
 D0R  plan-1  N83   0.020
 D0R  plan-1  C85   0.020
 D0R  plan-1  H80   0.020
 D0R  plan-2  C28   0.020
 D0R  plan-2  C31   0.020
 D0R  plan-2  C32   0.020
 D0R  plan-2  C33   0.020
 D0R  plan-2  C34   0.020
 D0R  plan-2  C35   0.020
 D0R  plan-2  H31   0.020
 D0R  plan-2  H32   0.020
 D0R  plan-2  H33   0.020
 D0R  plan-2  H34   0.020
 D0R  plan-2  H35   0.020
 D0R  plan-2  C26   0.020
 D0R  plan-3  C44   0.020
 D0R  plan-3  C45   0.020
 D0R  plan-3  C48   0.020
 D0R  plan-3  C49   0.020
 D0R  plan-3  C50   0.020
 D0R  plan-3  C51   0.020
 D0R  plan-3  C52   0.020
 D0R  plan-3  H48   0.020
 D0R  plan-3  H49   0.020
 D0R  plan-3  H50   0.020
 D0R  plan-3  H51   0.020
 D0R  plan-3  H52   0.020
 D0R  plan-4  C21   0.020
 D0R  plan-4  N74   0.020
 D0R  plan-4  C75   0.020
 D0R  plan-4  O76   0.020
 D0R  plan-4  C95   0.020
 D0R  plan-4  N20   0.020
 D0R  plan-4  C19   0.020
 D0R  plan-4  HN20  0.020
 D0R  plan-5  C19   0.020
 D0R  plan-5  C18   0.020
 D0R  plan-5  O61   0.020
 D0R  plan-5  C15   0.020
 D0R  plan-5  N58   0.020
 D0R  plan-5  HN58  0.020

