# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 14:53:26 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 016  016  (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  peptide  86  45  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_016
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
 016  N30   N  NH1   0  -0.629   3.5363   0.0152   0.7170
 016  O30   O  OH1   0  -0.665   4.9379   1.5909   2.3708
 016  C31   C  CR15  0  -0.147   4.5984   0.8011   0.1583
 016  C32   C  CR56  0   0.101   4.1199   2.0870  -0.4675
 016  C33   C  CR16  0  -0.329   2.9489   2.3262  -1.1649
 016  C34   C  CR16  0  -0.258   2.7172   3.6095  -1.6524
 016  C35   C  CR15  0   0.023   5.6389   1.2894   1.1883
 016  C36   C  CR56  0   0.103   5.0537   3.0937  -0.2521
 016  C37   C  CR16  0  -0.338   4.8249   4.3696  -0.7404
 016  C38   C  CR16  0  -0.255   3.6480   4.6211  -1.4418
 016  C39   C  CH2   0  -0.526   6.2183   2.5514   0.5293
 016  C40   C  C     0   0.540  -1.5624  -0.2025  -0.3365
 016  O40   O  O     0  -0.476  -1.2669  -0.5209   0.8010
 016  C41   C  CH2   0  -0.298  -1.6234   1.2462  -0.7853
 016  O41   O  O2    0  -0.482  -1.8160   2.0827   0.3306
 016  C42   C  CR6   0   0.273  -2.8126   3.0134   0.2192
 016  C43   C  CR6   0   0.022  -2.4633   4.3171  -0.1335
 016  C44   C  CH3   0  -0.717  -1.0353   4.6689  -0.4319
 016  C45   C  CR16  0  -0.323  -3.4750   5.2706  -0.2027
 016  C46   C  CR16  0  -0.241  -4.7934   4.9275   0.0590
 016  C47   C  CR16  0  -0.324  -5.1147   3.6228   0.4016
 016  C48   C  CR6   0   0.036  -4.1307   2.6408   0.4875
 016  C49   C  CH3   0  -0.728  -4.4776   1.2302   0.8655
 016  C50   C  CH2   0  -0.413   0.7494  -3.8821   0.8713
 016  N50   N  NT    0  -0.476   1.2273  -2.6582   0.2482
 016  O50   O  O     0  -0.485   3.9021  -1.9202  -0.4073
 016  S50   S  S2    0   0.048   0.8888  -3.5841   2.6453
 016  C51   C  CT    0  -0.289   2.4058  -2.5910   2.3650
 016  C52   C  CH3   0  -0.625   3.6016  -3.5196   2.1787
 016  C53   C  CH3   0  -0.643   2.6233  -1.6714   3.5576
 016  C54   C  CH1   0  -0.103   2.0211  -1.7921   1.1001
 016  C55   C  C     0   0.583   3.2456  -1.2474   0.3667
 016  C60   C  CH1   0  -0.104  -1.6599  -2.5045  -1.1848
 016  N60   N  NH1   0  -0.636  -1.8266  -1.0789  -1.3209
 016  O60   O  OH1   0  -0.660  -0.1299  -2.6661  -3.0706
 016  C61   C  CH2   0  -0.544  -2.7893  -3.2422  -1.9089
 016  O61   O  O     0  -0.484   1.1928  -1.1105  -1.3807
 016  C62   C  CR6   0   0.164  -4.1349  -2.8263  -1.3840
 016  C63   C  CR16  0  -0.322  -4.9101  -1.8891  -2.0610
 016  C64   C  CR16  0  -0.237  -6.1265  -1.4630  -1.5439
 016  C65   C  CR16  0  -0.265  -6.5864  -1.9707  -0.3368
 016  C66   C  CR16  0  -0.238  -5.8246  -2.9110   0.3451
 016  C67   C  CR16  0  -0.306  -4.6102  -3.3339  -0.1766
 016  C68   C  CH1   0  -0.055  -0.2704  -2.9416  -1.7086
 016  HN30  H  HNH1  0   0.397   2.9082   0.4922   1.3445
 016  HO30  H  HOH1  0   0.457   5.5748   1.8559   3.0410
 016  H31   H  HCR5  0   0.289   5.1097   0.1896  -0.5900
 016  H33   H  HCR6  0   0.257   2.2250   1.5343  -1.3222
 016  H34   H  HCR6  0   0.248   1.8059   3.8241  -2.1962
 016  H35   H  HCR5  0   0.230   6.4077   0.5291   1.3635
 016  H37   H  HCR6  0   0.249   5.5407   5.1656  -0.5739
 016  H38   H  HCR6  0   0.254   3.4524   5.6157  -1.8219
 016  H39   H  HCH2  0   0.261   6.6327   3.2513   1.2580
 016  H39A  H  HCH2  0   0.256   7.0357   2.2786  -0.1458
 016  H41   H  HCH2  0   0.271  -0.6672   1.4827  -1.2687
 016  H41A  H  HCH2  0   0.251  -2.4034   1.3862  -1.5403
 016  H44   H  HCH3  0   0.241  -0.6510   4.1026  -1.2828
 016  H44A  H  HCH3  0   0.246  -0.9396   5.7260  -0.6747
 016  H44B  H  HCH3  0   0.247  -0.3759   4.4600   0.4114
 016  H45   H  HCR6  0   0.249  -3.2239   6.2898  -0.4707
 016  H46   H  HCR6  0   0.251  -5.5705   5.6783   0.0002
 016  H47   H  HCR6  0   0.249  -6.1443   3.3557   0.6076
 016  H49   H  HCH3  0   0.247  -3.8433   0.8571   1.6695
 016  H49A  H  HCH3  0   0.249  -5.5129   1.1671   1.1970
 016  H49B  H  HCH3  0   0.249  -4.3728   0.5358   0.0284
 016  H50   H  HCH2  0   0.292  -0.2930  -4.0902   0.6425
 016  H50A  H  HCH2  0   0.296   1.3472  -4.7423   0.5656
 016  H52   H  HCH3  0   0.248   3.5063  -4.1611   1.3037
 016  H52A  H  HCH3  0   0.241   4.5270  -2.9515   2.0762
 016  H52B  H  HCH3  0   0.247   3.7024  -4.1567   3.0564
 016  H53   H  HCH3  0   0.255   2.7958  -2.2518   4.4639
 016  H53A  H  HCH3  0   0.247   3.5022  -1.0432   3.4011
 016  H53B  H  HCH3  0   0.248   1.7655  -1.0199   3.7275
 016  H54   H  HCH1  0   0.287   1.3877  -0.9546   1.4139
 016  H60   H  HCH1  0   0.272  -1.7302  -2.7346  -0.1190
 016  HN60  H  HNH1  0   0.401  -2.0628  -0.7212  -2.2339
 016  HO60  H  HOH1  0   0.447   0.2202  -1.7676  -3.1460
 016  H61   H  HCH2  0   0.264  -2.7238  -3.0493  -2.9821
 016  H61A  H  HCH2  0   0.267  -2.6402  -4.3159  -1.7698
 016  H63   H  HCR6  0   0.246  -4.5643  -1.4891  -3.0074
 016  H64   H  HCR6  0   0.252  -6.7143  -0.7325  -2.0849
 016  H65   H  HCR6  0   0.251  -7.5337  -1.6389   0.0681
 016  H66   H  HCR6  0   0.252  -6.1770  -3.3183   1.2842
 016  H67   H  HCR6  0   0.245  -4.0231  -4.0694   0.3622
 016  H68   H  HCH1  0   0.271  -0.1696  -4.0227  -1.5762
 016  C69   C  C     0   0.553   0.7955  -2.1765  -0.9292

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
 016  C31  N30   single    1.435  0.020  1.435
 016  N30  C55   single    1.342  0.020  1.342
 016  N30  HN30  single    0.860  0.020  1.020
 016  C35  O30   single    1.407  0.020  1.407
 016  O30  HO30  single    0.850  0.020  0.980
 016  C32  C31   single    1.508  0.020  1.508
 016  C31  C35   single    1.543  0.020  1.543
 016  C31  H31   single    0.970  0.020  1.090
 016  C33  C32   aromatic  1.384  0.020  1.384
 016  C36  C32   aromatic  1.390  0.020  1.390
 016  C34  C33   aromatic  1.392  0.020  1.392
 016  C33  H33   single    0.930  0.020  1.080
 016  C38  C34   aromatic  1.391  0.020  1.391
 016  C34  H34   single    0.930  0.020  1.080
 016  C39  C35   single    1.537  0.020  1.537
 016  C35  H35   single    0.970  0.020  1.090
 016  C37  C36   aromatic  1.385  0.020  1.385
 016  C36  C39   single    1.504  0.020  1.504
 016  C38  C37   aromatic  1.393  0.020  1.393
 016  C37  H37   single    0.930  0.020  1.080
 016  C38  H38   single    0.930  0.020  1.080
 016  C39  H39   single    0.970  0.020  1.090
 016  C39  H39A  single    0.970  0.020  1.090
 016  N60  C40   single    1.344  0.020  1.344
 016  O40  C40   double    1.218  0.020  1.218
 016  C40  C41   single    1.518  0.020  1.518
 016  C41  O41   single    1.408  0.020  1.408
 016  C41  H41   single    0.970  0.020  1.090
 016  C41  H41A  single    0.970  0.020  1.090
 016  O41  C42   single    1.368  0.020  1.368
 016  C43  C42   aromatic  1.395  0.020  1.395
 016  C42  C48   aromatic  1.396  0.020  1.396
 016  C44  C43   single    1.501  0.020  1.501
 016  C43  C45   aromatic  1.392  0.020  1.392
 016  C44  H44   single    0.970  0.020  1.090
 016  C44  H44A  single    0.970  0.020  1.090
 016  C44  H44B  single    0.970  0.020  1.090
 016  C45  C46   aromatic  1.387  0.020  1.387
 016  C45  H45   single    0.930  0.020  1.080
 016  C46  C47   aromatic  1.387  0.020  1.387
 016  C46  H46   single    0.930  0.020  1.080
 016  C48  C47   aromatic  1.393  0.020  1.393
 016  C47  H47   single    0.930  0.020  1.080
 016  C48  C49   single    1.501  0.020  1.501
 016  C49  H49   single    0.970  0.020  1.090
 016  C49  H49A  single    0.970  0.020  1.090
 016  C49  H49B  single    0.970  0.020  1.090
 016  N50  C50   single    1.454  0.020  1.454
 016  C50  S50   single    1.804  0.020  1.804
 016  C50  H50   single    0.970  0.020  1.090
 016  C50  H50A  single    0.970  0.020  1.090
 016  C69  N50   single    1.343  0.020  1.343
 016  N50  C54   single    1.451  0.020  1.451
 016  O50  C55   double    1.218  0.020  1.218
 016  C51  S50   single    1.835  0.020  1.835
 016  C54  C51   single    1.545  0.020  1.545
 016  C52  C51   single    1.525  0.020  1.525
 016  C51  C53   single    1.522  0.020  1.522
 016  C52  H52   single    0.970  0.020  1.090
 016  C52  H52A  single    0.970  0.020  1.090
 016  C52  H52B  single    0.970  0.020  1.090
 016  C53  H53   single    0.970  0.020  1.090
 016  C53  H53A  single    0.970  0.020  1.090
 016  C53  H53B  single    0.970  0.020  1.090
 016  C55  C54   single    1.528  0.020  1.528
 016  C54  H54   single    0.970  0.020  1.090
 016  C61  C60   single    1.531  0.020  1.531
 016  C60  N60   single    1.442  0.020  1.442
 016  C60  C68   single    1.548  0.020  1.548
 016  C60  H60   single    0.970  0.020  1.090
 016  N60  HN60  single    0.860  0.020  1.020
 016  C68  O60   single    1.397  0.020  1.397
 016  O60  HO60  single    0.850  0.020  0.980
 016  C62  C61   single    1.503  0.020  1.503
 016  C61  H61   single    0.970  0.020  1.090
 016  C61  H61A  single    0.970  0.020  1.090
 016  O61  C69   double    1.224  0.020  1.224
 016  C67  C62   aromatic  1.393  0.020  1.393
 016  C63  C62   aromatic  1.392  0.020  1.392
 016  C64  C63   aromatic  1.389  0.020  1.389
 016  C63  H63   single    0.930  0.020  1.080
 016  C65  C64   aromatic  1.388  0.020  1.388
 016  C64  H64   single    0.930  0.020  1.080
 016  C65  C66   aromatic  1.389  0.020  1.389
 016  C65  H65   single    0.930  0.020  1.080
 016  C66  C67   aromatic  1.388  0.020  1.388
 016  C66  H66   single    0.930  0.020  1.080
 016  C67  H67   single    0.930  0.020  1.080
 016  C68  C69   single    1.526  0.020  1.526
 016  C68  H68   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
 016  HN30  N30  C55   118.22  3.000
 016  HN30  N30  C31   116.40  3.000
 016  C55   N30  C31   125.03  3.000
 016  HO30  O30  C35   108.34  3.000
 016  H31   C31  C35   108.57  3.000
 016  H31   C31  C32   109.96  3.000
 016  C35   C31  C32   102.77  3.000
 016  H31   C31  N30   107.85  3.000
 016  C35   C31  N30   114.36  3.000
 016  C32   C31  N30   113.19  3.000
 016  C36   C32  C33   121.43  3.000
 016  C36   C32  C31   109.88  3.000
 016  C33   C32  C31   128.69  3.000
 016  H33   C33  C34   120.74  3.000
 016  H33   C33  C32   120.79  3.000
 016  C34   C33  C32   118.47  3.000
 016  H34   C34  C38   119.68  3.000
 016  H34   C34  C33   119.92  3.000
 016  C38   C34  C33   120.40  3.000
 016  H35   C35  C39   111.96  3.000
 016  H35   C35  C31   111.12  3.000
 016  C39   C35  C31   103.16  3.000
 016  H35   C35  O30   111.34  3.000
 016  C39   C35  O30   111.85  3.000
 016  C31   C35  O30   107.02  3.000
 016  C39   C36  C37   130.04  3.000
 016  C39   C36  C32   109.86  3.000
 016  C37   C36  C32   120.10  3.000
 016  H37   C37  C38   120.20  3.000
 016  H37   C37  C36   120.90  3.000
 016  C38   C37  C36   118.90  3.000
 016  H38   C38  C37   119.69  3.000
 016  H38   C38  C34   119.62  3.000
 016  C37   C38  C34   120.69  3.000
 016  H39A  C39  H39   106.73  3.000
 016  H39A  C39  C36   110.35  3.000
 016  H39   C39  C36   114.18  3.000
 016  H39A  C39  C35   109.95  3.000
 016  H39   C39  C35   112.53  3.000
 016  C36   C39  C35   103.12  3.000
 016  N60   C40  C41   113.44  3.000
 016  C41   C40  O40   122.39  3.000
 016  N60   C40  O40   124.15  3.000
 016  H41A  C41  H41   106.83  3.000
 016  H41A  C41  O41   111.91  3.000
 016  H41   C41  O41   109.90  3.000
 016  H41A  C41  C40   110.78  3.000
 016  H41   C41  C40   107.52  3.000
 016  O41   C41  C40   109.76  3.000
 016  C42   O41  C41   116.06  3.000
 016  C48   C42  C43   122.31  3.000
 016  C48   C42  O41   119.39  3.000
 016  C43   C42  O41   118.28  3.000
 016  C45   C43  C44   121.41  3.000
 016  C45   C43  C42   118.08  3.000
 016  C44   C43  C42   120.51  3.000
 016  H44B  C44  H44A  107.77  3.000
 016  H44B  C44  H44   106.89  3.000
 016  H44A  C44  H44   107.38  3.000
 016  H44B  C44  C43   112.13  3.000
 016  H44A  C44  C43   110.82  3.000
 016  H44   C44  C43   111.61  3.000
 016  H45   C45  C46   119.97  3.000
 016  H45   C45  C43   119.23  3.000
 016  C46   C45  C43   120.80  3.000
 016  H46   C46  C47   119.99  3.000
 016  H46   C46  C45   120.04  3.000
 016  C47   C46  C45   119.96  3.000
 016  H47   C47  C48   119.07  3.000
 016  H47   C47  C46   119.94  3.000
 016  C48   C47  C46   121.00  3.000
 016  C49   C48  C47   120.99  3.000
 016  C49   C48  C42   121.17  3.000
 016  C47   C48  C42   117.85  3.000
 016  H49B  C49  H49A  106.71  3.000
 016  H49B  C49  H49   106.96  3.000
 016  H49A  C49  H49   108.00  3.000
 016  H49B  C49  C48   112.46  3.000
 016  H49A  C49  C48   110.54  3.000
 016  H49   C49  C48   111.90  3.000
 016  H50A  C50  H50   108.39  3.000
 016  H50A  C50  S50   111.30  3.000
 016  H50   C50  S50   108.21  3.000
 016  H50A  C50  N50   111.31  3.000
 016  H50   C50  N50   112.71  3.000
 016  S50   C50  N50   104.89  3.000
 016  C69   N50  C54   118.44  3.000
 016  C54   N50  C50   115.50  3.000
 016  C69   N50  C50   124.87  3.000
 016  C51   S50  C50    90.18  3.000
 016  C54   C51  C53   111.40  3.000
 016  C53   C51  C52   110.58  3.000
 016  C54   C51  C52   114.21  3.000
 016  C53   C51  S50   109.00  3.000
 016  C52   C51  S50   109.71  3.000
 016  C54   C51  S50   101.49  3.000
 016  H52B  C52  H52A  107.57  3.000
 016  H52B  C52  H52   108.12  3.000
 016  H52A  C52  H52   107.78  3.000
 016  H52B  C52  C51   109.28  3.000
 016  H52A  C52  C51   111.07  3.000
 016  H52   C52  C51   112.84  3.000
 016  H53B  C53  H53A  108.17  3.000
 016  H53B  C53  H53   108.24  3.000
 016  H53A  C53  H53   107.35  3.000
 016  H53B  C53  C51   111.76  3.000
 016  H53A  C53  C51   110.52  3.000
 016  H53   C53  C51   110.64  3.000
 016  H54   C54  C55   109.16  3.000
 016  H54   C54  C51   107.74  3.000
 016  C55   C54  C51   112.20  3.000
 016  H54   C54  N50   107.94  3.000
 016  C55   C54  N50   111.68  3.000
 016  C51   C54  N50   107.95  3.000
 016  C54   C55  O50   122.70  3.000
 016  C54   C55  N30   112.56  3.000
 016  O50   C55  N30   124.68  3.000
 016  H60   C60  C68   109.17  3.000
 016  H60   C60  C61   108.21  3.000
 016  C68   C60  C61   111.47  3.000
 016  H60   C60  N60   107.03  3.000
 016  C68   C60  N60   110.55  3.000
 016  C61   C60  N60   110.27  3.000
 016  HN60  N60  C60   117.59  3.000
 016  HN60  N60  C40   118.54  3.000
 016  C60   N60  C40   123.56  3.000
 016  HO60  O60  C68   107.20  3.000
 016  H61A  C61  H61   106.88  3.000
 016  H61A  C61  C62   110.46  3.000
 016  H61   C61  C62   110.36  3.000
 016  H61A  C61  C60   108.21  3.000
 016  H61   C61  C60   109.59  3.000
 016  C62   C61  C60   111.22  3.000
 016  C67   C62  C63   118.48  3.000
 016  C63   C62  C61   121.00  3.000
 016  C67   C62  C61   120.48  3.000
 016  H63   C63  C64   119.42  3.000
 016  H63   C63  C62   119.70  3.000
 016  C64   C63  C62   120.88  3.000
 016  H64   C64  C65   120.10  3.000
 016  H64   C64  C63   119.77  3.000
 016  C65   C64  C63   120.12  3.000
 016  H65   C65  C66   120.26  3.000
 016  H65   C65  C64   120.22  3.000
 016  C66   C65  C64   119.53  3.000
 016  H66   C66  C67   119.76  3.000
 016  H66   C66  C65   120.13  3.000
 016  C67   C66  C65   120.11  3.000
 016  H67   C67  C66   119.58  3.000
 016  H67   C67  C62   119.54  3.000
 016  C66   C67  C62   120.88  3.000
 016  H68   C68  C69   111.67  3.000
 016  H68   C68  O60   107.68  3.000
 016  C69   C68  O60   109.20  3.000
 016  H68   C68  C60   108.72  3.000
 016  C69   C68  C60   108.21  3.000
 016  O60   C68  C60   111.38  3.000
 016  C68   C69  O61   118.36  3.000
 016  C68   C69  N50   119.49  3.000
 016  O61   C69  N50   122.09  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
 016  CONST_01  C38   C34  C33  C32     0.00   0.0  0
 016  CONST_02  C38   C37  C36  C32     0.00   0.0  0
 016  CONST_03  C37   C36  C32  C33     0.00   0.0  0
 016  CONST_04  C37   C38  C34  C33     0.00   0.0  0
 016  CONST_05  C36   C32  C33  C34     0.00   0.0  0
 016  CONST_06  C36   C37  C38  C34     0.00   0.0  0
 016  CONST_07  C46   C45  C43  C42     0.00   0.0  0
 016  CONST_08  C46   C47  C48  C42     0.00   0.0  0
 016  CONST_09  C47   C48  C42  C43     0.00   0.0  0
 016  CONST_10  C47   C46  C45  C43     0.00   0.0  0
 016  CONST_11  C48   C42  C43  C45     0.00   0.0  0
 016  CONST_12  C48   C47  C46  C45     0.00   0.0  0
 016  CONST_13  C65   C66  C67  C62     0.00   0.0  0
 016  CONST_14  C65   C64  C63  C62     0.00   0.0  0
 016  CONST_15  C66   C67  C62  C63     0.00   0.0  0
 016  CONST_16  C66   C65  C64  C63     0.00   0.0  0
 016  CONST_17  C67   C62  C63  C64     0.00   0.0  0
 016  CONST_18  C67   C66  C65  C64     0.00   0.0  0
 016  CONST_19  C45   C43  C42  O41   180.00   0.0  0
 016  CONST_20  C47   C48  C42  O41   180.00   0.0  0
 016  CONST_21  C49   C48  C42  C43   180.00   0.0  0
 016  CONST_22  C48   C42  C43  C44   180.00   0.0  0
 016  CONST_23  C46   C45  C43  C44   180.00   0.0  0
 016  CONST_24  C49   C48  C47  C46   180.00   0.0  0
 016  CONST_25  C66   C67  C62  C61   180.00   0.0  0
 016  CONST_26  C64   C63  C62  C61   180.00   0.0  0
 016  CONST_27  H33   C33  C32  C31     0.00   0.0  0
 016  CONST_28  H34   C34  C33  C32   180.00   0.0  0
 016  CONST_29  H37   C37  C36  C32   180.00   0.0  0
 016  CONST_30  H38   C38  C34  C33   180.00   0.0  0
 016  CONST_31  H45   C45  C43  C42   180.00   0.0  0
 016  CONST_32  H47   C47  C48  C42   180.00   0.0  0
 016  CONST_33  H46   C46  C45  C43   180.00   0.0  0
 016  CONST_34  H66   C66  C67  C62   180.00   0.0  0
 016  CONST_35  H64   C64  C63  C62   180.00   0.0  0
 016  CONST_36  H67   C67  C62  C63   180.00   0.0  0
 016  CONST_37  H65   C65  C64  C63   180.00   0.0  0
 016  CONST_38  H63   C63  C64  C65   180.00   0.0  0
 016  CONST_39  C54   C55  N30  C31   180.00   0.0  0
 016  CONST_40  O61   C69  N50  C50   180.00   0.0  0
 016  CONST_41  C68   C69  N50  C50     0.00   0.0  0
 016  CONST_42  O61   C69  N50  C54     0.00   0.0  0
 016  CONST_43  C68   C69  N50  C54   180.00   0.0  0
 016  CONST_44  O50   C55  N30  C31     0.00   0.0  0
 016  CONST_45  HN30  N30  C55  C54     0.00   0.0  0
 016  CONST_46  C60   N60  C40  O40     0.00   0.0  0
 016  CONST_47  C60   N60  C40  C41   180.00   0.0  0
 016  CONST_48  HN60  N60  C40  O40   180.00   0.0  0
 016  Var_01    C35   C39  C36  C32   -20.40  30.0  1
 016  Var_02    C54   C51  S50  C50    41.00  30.0  1
 016  Var_03    C54   N50  C50  S50    18.20  30.0  1
 016  Var_04    H50   C50  S50  C51  -155.33  30.0  1
 016  Var_05    C43   C42  O41  C41   -98.17  30.0  2
 016  Var_06    C67   C62  C61  C60   -78.06  30.0  2
 016  Var_07    H44   C44  C43  C42    61.15  30.0  2
 016  Var_08    H49   C49  C48  C42    50.08  30.0  2
 016  Var_09    H52   C52  C51  S50    62.60  30.0  3
 016  Var_10    H53   C53  C51  S50    63.18  30.0  3
 016  Var_11    H41   C41  O41  C42   111.01  30.0  2
 016  Var_12    O41   C41  C40  O40   -22.72  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
 016  chir_01  C31  N30  C32  C35  negativ
 016  chir_02  C35  O30  C31  C39  negativ
 016  chir_03  C54  N50  C51  C55  negativ
 016  chir_04  C60  N60  C68  C61  positiv
 016  chir_05  C68  O60  C60  C69  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
 016  plan-1  O41   0.020
 016  plan-1  C42   0.020
 016  plan-1  C43   0.020
 016  plan-1  C44   0.020
 016  plan-1  C45   0.020
 016  plan-1  C46   0.020
 016  plan-1  C47   0.020
 016  plan-1  C48   0.020
 016  plan-1  C49   0.020
 016  plan-1  H45   0.020
 016  plan-1  H46   0.020
 016  plan-1  H47   0.020
 016  plan-2  C31   0.020
 016  plan-2  C32   0.020
 016  plan-2  C33   0.020
 016  plan-2  C34   0.020
 016  plan-2  C36   0.020
 016  plan-2  C37   0.020
 016  plan-2  C38   0.020
 016  plan-2  C39   0.020
 016  plan-2  H33   0.020
 016  plan-2  H34   0.020
 016  plan-2  H37   0.020
 016  plan-2  H38   0.020
 016  plan-3  C61   0.020
 016  plan-3  C62   0.020
 016  plan-3  C63   0.020
 016  plan-3  C64   0.020
 016  plan-3  C65   0.020
 016  plan-3  C66   0.020
 016  plan-3  C67   0.020
 016  plan-3  H63   0.020
 016  plan-3  H64   0.020
 016  plan-3  H65   0.020
 016  plan-3  H66   0.020
 016  plan-3  H67   0.020
 016  plan-4  C40   0.020
 016  plan-4  O40   0.020
 016  plan-4  C41   0.020
 016  plan-4  C60   0.020
 016  plan-4  N60   0.020
 016  plan-4  HN60  0.020
 016  plan-5  N30   0.020
 016  plan-5  C31   0.020
 016  plan-5  O50   0.020
 016  plan-5  C54   0.020
 016  plan-5  C55   0.020
 016  plan-5  HN30  0.020
 016  plan-6  C50   0.020
 016  plan-6  N50   0.020
 016  plan-6  C54   0.020
 016  plan-6  O61   0.020
 016  plan-6  C68   0.020
 016  plan-6  C69   0.020

