# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 22 01:43:39 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
#
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
 V28  V28  "N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine"  ligand  78  43  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V28
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
 V28  O15  O  OS    0  -0.638  -16.8166  -11.2078  -1.1966
 V28  S13  S  S     0   1.386  -16.8482  -12.5340  -1.7885
 V28  O14  O  OS    0  -0.638  -17.5154  -13.6239  -1.0974
 V28  C10  C  CR6   0  -0.211  -15.1766  -13.0203  -2.1098
 V28  C11  C  CR16  0  -0.221  -14.8836  -14.3647  -2.3076
 V28  C12  C  CR16  0  -0.295  -13.5956  -14.7341  -2.6484
 V28  C07  C  CR6   0   0.099  -12.5863  -13.7790  -2.7952
 V28  C01  C  CR6   0   0.086  -11.2178  -14.1783  -3.1756
 V28  C02  C  CR16  0  -0.304  -10.1078  -13.5435  -2.6159
 V28  C03  C  CR16  0  -0.238   -8.8226  -13.9158  -2.9796
 V28  C04  C  CR16  0  -0.260   -8.6248  -14.9270  -3.9104
 V28  C05  C  CR16  0  -0.238   -9.7219  -15.5650  -4.4742
 V28  C06  C  CR16  0  -0.303  -11.0073  -15.1952  -4.1085
 V28  C08  C  CR16  0  -0.293  -12.9025  -12.4386  -2.5726
 V28  C09  C  CR16  0  -0.226  -14.1874  -12.0539  -2.2295
 V28  N16  N  N     0  -0.566  -17.5677  -12.4024  -3.2710
 V28  C17  C  CH1   0  -0.208  -17.0879  -11.3416  -4.1491
 V28  C18  C  C     0   0.564  -15.9408  -11.8289  -5.0311
 V28  O19  O  O     0  -0.413  -15.8598  -12.9319  -5.5070
 V28  O20  O  OH1   0  -0.583  -15.0314  -10.8826  -5.2127
 V28  C21  C  CH1   0  -0.247  -18.2452  -10.7166  -4.9602
 V28  C22  C  CH3   0  -0.653  -19.2274  -10.0440  -4.0085
 V28  C23  C  CH3   0  -0.659  -17.7489   -9.7095  -5.9944
 V28  C24  C  CH2   0  -0.455  -18.2408  -13.5868  -3.8228
 V28  C25  C  CR5   0   0.209  -19.6670  -13.7090  -3.4072
 V28  N26  N  N     0  -0.307  -20.6766  -13.1728  -4.1322
 V28  N27  N  N     0  -0.093  -21.7984  -13.4273  -3.5607
 V28  C29  C  CR15  0  -0.053  -20.2222  -14.3457  -2.3296
 V28  N28  N  NR5   0  -0.300  -21.5406  -14.1343  -2.4704
 V28  C30  C  CH1   0   0.253  -22.6149  -14.6331  -1.6478
 V28  C31  C  CH1   0  -0.155  -22.8460  -16.1293  -1.9129
 V28  N40  N  NH1   0  -0.636  -23.2706  -16.3252  -3.2721
 V28  C41  C  C     0   0.524  -22.4320  -16.6556  -4.2798
 V28  C42  C  CH3   0  -0.777  -23.0573  -16.6638  -5.6516
 V28  O43  O  O     0  -0.482  -21.2517  -16.9119  -4.1046
 V28  O35  O  O2    0  -0.486  -22.2507  -14.3888  -0.3300
 V28  C34  C  CH1   0  -0.026  -23.2339  -14.7864   0.6127
 V28  C36  C  CH2   0  -0.160  -22.7410  -14.3722   1.9812
 V28  O37  O  OH1   0  -0.662  -22.6277  -12.9714   2.0168
 V28  C33  C  CH1   0   0.001  -23.4608  -16.2975   0.5023
 V28  O38  O  OH1   0  -0.666  -24.4942  -16.7289   1.3552
 V28  C32  C  CH1   0   0.039  -23.8776  -16.6557  -0.9227
 V28  O39  O  OH1   0  -0.655  -23.9874  -18.0390  -1.1064
 V28  H1   H  HCR6  0   0.285  -15.6426  -15.1262  -2.1885
 V28  H2   H  HCR6  0   0.270  -13.3714  -15.7846  -2.7807
 V28  H3   H  HCR6  0   0.258  -10.2456  -12.7659  -1.8747
 V28  H4   H  HCR6  0   0.259   -7.9733  -13.4183  -2.5298
 V28  H5   H  HCR6  0   0.259   -7.6214  -15.2157  -4.1949
 V28  H6   H  HCR6  0   0.259   -9.5781  -16.3493  -5.2060
 V28  H7   H  HCR6  0   0.258  -11.8535  -15.6875  -4.5717
 V28  H8   H  HCR6  0   0.269  -12.1436  -11.6757  -2.6874
 V28  H9   H  HCR6  0   0.288  -14.4048  -11.0075  -2.0636
 V28  H10  H  HCH1  0   0.304  -16.6980  -10.5384  -3.5201
 V28  H11  H  HOH1  0   0.481  -14.3304  -11.1987  -5.8046
 V28  H12  H  HCH1  0   0.246  -18.7666  -11.5135  -5.4975
 V28  H13  H  HCH3  0   0.241  -19.6103  -10.7258  -3.2519
 V28  H14  H  HCH3  0   0.222  -18.7544   -9.2027  -3.4972
 V28  H15  H  HCH3  0   0.235  -20.0810   -9.6574  -4.5657
 V28  H16  H  HCH3  0   0.241  -18.6059   -9.2327  -6.4699
 V28  H17  H  HCH3  0   0.226  -17.1470   -8.9242  -5.5338
 V28  H18  H  HCH3  0   0.237  -17.1597  -10.1695  -6.7875
 V28  H19  H  HCH2  0   0.290  -17.6974  -14.4978  -3.5707
 V28  H20  H  HCH2  0   0.298  -18.1998  -13.5154  -4.9061
 V28  H21  H  HCR5  0   0.313  -19.7953  -14.9114  -1.5208
 V28  H22  H  HCH1  0   0.267  -23.5135  -14.0706  -1.9380
 V28  H23  H  HCH1  0   0.290  -21.9051  -16.6651  -1.7608
 V28  H24  H  HNH1  0   0.405  -24.2248  -16.0885  -3.4989
 V28  H25  H  HCH3  0   0.263  -22.6943  -17.5197  -6.2172
 V28  H26  H  HCH3  0   0.251  -24.1454  -16.6870  -5.6355
 V28  H27  H  HCH3  0   0.269  -22.7460  -15.7631  -6.1832
 V28  H28  H  HCH1  0   0.233  -24.1833  -14.2704   0.3975
 V28  H29  H  HCH2  0   0.208  -23.4548  -14.7399   2.7270
 V28  H30  H  HCH2  0   0.203  -21.7806  -14.8686   2.1798
 V28  H31  H  HOH1  0   0.456  -22.3544  -12.7156   2.9024
 V28  H32  H  HCH1  0   0.233  -22.5148  -16.8106   0.7275
 V28  H33  H  HOH1  0   0.463  -24.1197  -17.0078   2.1953
 V28  H34  H  HCH1  0   0.217  -24.8399  -16.1522  -1.1243
 V28  H35  H  HOH1  0   0.452  -24.6458  -18.3682  -0.4849

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
 V28  C23  C21  single    1.526  0.020  1.526
 V28  O19  C18  double    1.204  0.020  1.204
 V28  O20  C18  single    1.325  0.020  1.325
 V28  C18  C17  single    1.527  0.020  1.527
 V28  C42  C41  single    1.508  0.020  1.508
 V28  C21  C17  single    1.545  0.020  1.545
 V28  C21  C22  single    1.524  0.020  1.524
 V28  C17  N16  single    1.458  0.020  1.458
 V28  O43  C41  double    1.220  0.020  1.220
 V28  C41  N40  single    1.352  0.020  1.352
 V28  N26  C25  aromatic  1.354  0.020  1.354
 V28  N26  N27  aromatic  1.284  0.020  1.284
 V28  C24  C25  single    1.490  0.020  1.490
 V28  C24  N16  single    1.470  0.020  1.470
 V28  C05  C06  aromatic  1.387  0.020  1.387
 V28  C05  C04  aromatic  1.389  0.020  1.389
 V28  C25  C29  aromatic  1.369  0.020  1.369
 V28  C06  C01  aromatic  1.396  0.020  1.396
 V28  N27  N28  aromatic  1.325  0.020  1.325
 V28  N16  S13  single    1.653  0.020  1.653
 V28  N40  C31  single    1.437  0.020  1.437
 V28  C04  C03  aromatic  1.389  0.020  1.389
 V28  C01  C07  single    1.475  0.020  1.475
 V28  C01  C02  aromatic  1.396  0.020  1.396
 V28  C07  C12  aromatic  1.397  0.020  1.397
 V28  C07  C08  aromatic  1.395  0.020  1.395
 V28  C12  C11  aromatic  1.383  0.020  1.383
 V28  C08  C09  aromatic  1.384  0.020  1.384
 V28  C29  N28  aromatic  1.343  0.020  1.343
 V28  N28  C30  single    1.442  0.020  1.442
 V28  C09  C10  aromatic  1.388  0.020  1.388
 V28  C11  C10  aromatic  1.390  0.020  1.390
 V28  C10  S13  single    1.770  0.020  1.770
 V28  C03  C02  aromatic  1.387  0.020  1.387
 V28  S13  O15  double    1.453  0.020  1.453
 V28  S13  O14  double    1.453  0.020  1.453
 V28  C31  C30  single    1.537  0.020  1.537
 V28  C31  C32  single    1.524  0.020  1.524
 V28  C30  O35  single    1.389  0.020  1.389
 V28  O39  C32  single    1.400  0.020  1.400
 V28  C32  C33  single    1.527  0.020  1.527
 V28  O35  C34  single    1.419  0.020  1.419
 V28  C33  C34  single    1.532  0.020  1.532
 V28  C33  O38  single    1.408  0.020  1.408
 V28  C34  C36  single    1.512  0.020  1.512
 V28  C36  O37  single    1.406  0.020  1.406
 V28  C11  H1   single    0.930  0.020  1.080
 V28  C12  H2   single    0.930  0.020  1.080
 V28  C02  H3   single    0.930  0.020  1.080
 V28  C03  H4   single    0.930  0.020  1.080
 V28  C04  H5   single    0.930  0.020  1.080
 V28  C05  H6   single    0.930  0.020  1.080
 V28  C06  H7   single    0.930  0.020  1.080
 V28  C08  H8   single    0.930  0.020  1.080
 V28  C09  H9   single    0.930  0.020  1.080
 V28  C17  H10  single    0.970  0.020  1.090
 V28  O20  H11  single    0.850  0.020  0.980
 V28  C21  H12  single    0.970  0.020  1.090
 V28  C22  H13  single    0.970  0.020  1.090
 V28  C22  H14  single    0.970  0.020  1.090
 V28  C22  H15  single    0.970  0.020  1.090
 V28  C23  H16  single    0.970  0.020  1.090
 V28  C23  H17  single    0.970  0.020  1.090
 V28  C23  H18  single    0.970  0.020  1.090
 V28  C24  H19  single    0.970  0.020  1.090
 V28  C24  H20  single    0.970  0.020  1.090
 V28  C29  H21  single    0.930  0.020  1.080
 V28  C30  H22  single    0.970  0.020  1.090
 V28  C31  H23  single    0.970  0.020  1.090
 V28  N40  H24  single    0.860  0.020  1.020
 V28  C42  H25  single    0.970  0.020  1.090
 V28  C42  H26  single    0.970  0.020  1.090
 V28  C42  H27  single    0.970  0.020  1.090
 V28  C34  H28  single    0.970  0.020  1.090
 V28  C36  H29  single    0.970  0.020  1.090
 V28  C36  H30  single    0.970  0.020  1.090
 V28  O37  H31  single    0.850  0.020  0.980
 V28  C33  H32  single    0.970  0.020  1.090
 V28  O38  H33  single    0.850  0.020  0.980
 V28  C32  H34  single    0.970  0.020  1.090
 V28  O39  H35  single    0.850  0.020  0.980

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
 V28  N16  S13  C10  105.67  3.000
 V28  C10  S13  O14  108.30  3.000
 V28  N16  S13  O14  106.64  3.000
 V28  O14  S13  O15  120.07  3.000
 V28  C10  S13  O15  107.71  3.000
 V28  N16  S13  O15  107.59  3.000
 V28  C09  C10  C11  120.72  3.000
 V28  C11  C10  S13  119.37  3.000
 V28  C09  C10  S13  119.82  3.000
 V28  H1   C11  C12  119.51  3.000
 V28  H1   C11  C10  121.15  3.000
 V28  C12  C11  C10  119.33  3.000
 V28  H2   C12  C07  120.07  3.000
 V28  H2   C12  C11  118.85  3.000
 V28  C07  C12  C11  121.07  3.000
 V28  C08  C07  C01  120.76  3.000
 V28  C08  C07  C12  118.45  3.000
 V28  C01  C07  C12  120.80  3.000
 V28  C06  C01  C02  118.65  3.000
 V28  C02  C01  C07  120.74  3.000
 V28  C06  C01  C07  120.62  3.000
 V28  H3   C02  C03  119.35  3.000
 V28  H3   C02  C01  119.99  3.000
 V28  C03  C02  C01  120.65  3.000
 V28  H4   C03  C04  120.11  3.000
 V28  H4   C03  C02  119.67  3.000
 V28  C04  C03  C02  120.23  3.000
 V28  H5   C04  C05  120.22  3.000
 V28  H5   C04  C03  120.17  3.000
 V28  C05  C04  C03  119.61  3.000
 V28  H6   C05  C06  119.65  3.000
 V28  H6   C05  C04  120.16  3.000
 V28  C06  C05  C04  120.18  3.000
 V28  H7   C06  C05  119.36  3.000
 V28  H7   C06  C01  119.95  3.000
 V28  C05  C06  C01  120.68  3.000
 V28  H8   C08  C09  118.76  3.000
 V28  H8   C08  C07  120.10  3.000
 V28  C09  C08  C07  121.13  3.000
 V28  H9   C09  C08  119.57  3.000
 V28  H9   C09  C10  121.14  3.000
 V28  C08  C09  C10  119.29  3.000
 V28  C24  N16  C17  120.72  3.000
 V28  C24  N16  S13  118.15  3.000
 V28  C17  N16  S13  117.04  3.000
 V28  H10  C17  C21  105.79  3.000
 V28  H10  C17  C18  107.41  3.000
 V28  C21  C17  C18  112.86  3.000
 V28  H10  C17  N16  107.80  3.000
 V28  C21  C17  N16  111.34  3.000
 V28  C18  C17  N16  111.27  3.000
 V28  O20  C18  O19  123.63  3.000
 V28  O20  C18  C17  111.53  3.000
 V28  O19  C18  C17  124.84  3.000
 V28  H11  O20  C18  110.29  3.000
 V28  H12  C21  C23  107.63  3.000
 V28  H12  C21  C22  108.73  3.000
 V28  C23  C21  C22  109.96  3.000
 V28  H12  C21  C17  108.68  3.000
 V28  C22  C21  C17  109.48  3.000
 V28  C23  C21  C17  112.27  3.000
 V28  H15  C22  H14  107.77  3.000
 V28  H15  C22  H13  107.57  3.000
 V28  H14  C22  H13  108.03  3.000
 V28  H15  C22  C21  110.00  3.000
 V28  H14  C22  C21  110.69  3.000
 V28  H13  C22  C21  112.61  3.000
 V28  H18  C23  H17  108.22  3.000
 V28  H18  C23  H16  106.99  3.000
 V28  H17  C23  H16  107.63  3.000
 V28  H18  C23  C21  112.98  3.000
 V28  H17  C23  C21  111.60  3.000
 V28  H16  C23  C21  109.18  3.000
 V28  H20  C24  H19  105.47  3.000
 V28  H20  C24  C25  108.63  3.000
 V28  H19  C24  C25  110.12  3.000
 V28  H20  C24  N16  107.70  3.000
 V28  H19  C24  N16  111.00  3.000
 V28  C25  C24  N16  113.55  3.000
 V28  C29  C25  N26  107.65  3.000
 V28  C29  C25  C24  130.20  3.000
 V28  N26  C25  C24  122.14  3.000
 V28  N27  N26  C25  109.55  3.000
 V28  N28  N27  N26  107.57  3.000
 V28  H21  C29  N28  123.48  3.000
 V28  H21  C29  C25  132.49  3.000
 V28  N28  C29  C25  104.03  3.000
 V28  C30  N28  C29  128.11  3.000
 V28  C30  N28  N27  120.60  3.000
 V28  C29  N28  N27  111.19  3.000
 V28  H22  C30  O35  112.02  3.000
 V28  H22  C30  C31  109.25  3.000
 V28  O35  C30  C31  111.98  3.000
 V28  H22  C30  N28  106.34  3.000
 V28  O35  C30  N28  106.56  3.000
 V28  C31  C30  N28  110.50  3.000
 V28  H23  C31  C32  108.84  3.000
 V28  H23  C31  N40  108.60  3.000
 V28  C32  C31  N40  111.56  3.000
 V28  H23  C31  C30  108.89  3.000
 V28  C32  C31  C30  109.02  3.000
 V28  N40  C31  C30  109.89  3.000
 V28  H24  N40  C41  118.45  3.000
 V28  H24  N40  C31  117.38  3.000
 V28  C41  N40  C31  123.71  3.000
 V28  O43  C41  C42  122.05  3.000
 V28  O43  C41  N40  122.97  3.000
 V28  C42  C41  N40  114.98  3.000
 V28  H27  C42  H26  108.06  3.000
 V28  H27  C42  H25  107.51  3.000
 V28  H26  C42  H25  108.93  3.000
 V28  H27  C42  C41  108.69  3.000
 V28  H26  C42  C41  113.66  3.000
 V28  H25  C42  C41  109.80  3.000
 V28  C34  O35  C30  113.54  3.000
 V28  H28  C34  C33  108.68  3.000
 V28  H28  C34  C36  109.23  3.000
 V28  C33  C34  C36  112.56  3.000
 V28  H28  C34  O35  109.64  3.000
 V28  C36  C34  O35  107.37  3.000
 V28  C33  C34  O35  109.33  3.000
 V28  H30  C36  H29  107.13  3.000
 V28  H30  C36  O37  112.02  3.000
 V28  H29  C36  O37  111.69  3.000
 V28  H30  C36  C34  108.94  3.000
 V28  H29  C36  C34  108.16  3.000
 V28  O37  C36  C34  108.79  3.000
 V28  H31  O37  C36  108.14  3.000
 V28  H32  C33  C32  108.45  3.000
 V28  H32  C33  O38  111.38  3.000
 V28  C32  C33  O38  107.05  3.000
 V28  H32  C33  C34  108.55  3.000
 V28  O38  C33  C34  111.55  3.000
 V28  C32  C33  C34  109.82  3.000
 V28  H33  O38  C33  109.42  3.000
 V28  H34  C32  O39  110.99  3.000
 V28  H34  C32  C33  107.52  3.000
 V28  O39  C32  C33  112.06  3.000
 V28  H34  C32  C31  108.29  3.000
 V28  C33  C32  C31  109.91  3.000
 V28  O39  C32  C31  108.01  3.000
 V28  H35  O39  C32  107.85  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
 V28  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 V28  CONST_02  C07  C12  C11  C10     0.00   0.0  0
 V28  CONST_03  C01  C07  C12  C11   180.00   0.0  0
 V28  CONST_04  C08  C07  C12  C11     0.00   0.0  0
 V28  CONST_05  C08  C09  C10  C11     0.00   0.0  0
 V28  CONST_08  C09  C08  C07  C12     0.00   0.0  0
 V28  CONST_09  C09  C10  C11  C12     0.00   0.0  0
 V28  CONST_10  C05  C06  C01  C07   180.00   0.0  0
 V28  CONST_11  C03  C02  C01  C07   180.00   0.0  0
 V28  CONST_12  C04  C05  C06  C01     0.00   0.0  0
 V28  CONST_13  C09  C08  C07  C01   180.00   0.0  0
 V28  CONST_14  C04  C03  C02  C01     0.00   0.0  0
 V28  CONST_15  C05  C06  C01  C02     0.00   0.0  0
 V28  CONST_17  C05  C04  C03  C02     0.00   0.0  0
 V28  CONST_18  C06  C05  C04  C03     0.00   0.0  0
 V28  CONST_19  C06  C01  C02  C03     0.00   0.0  0
 V28  CONST_21  N28  N27  N26  C25     0.00   0.0  0
 V28  CONST_22  N27  N28  C29  C25     0.00   0.0  0
 V28  CONST_23  N28  C29  C25  N26     0.00   0.0  0
 V28  CONST_24  C29  N28  N27  N26     0.00   0.0  0
 V28  CONST_25  C29  C25  N26  N27     0.00   0.0  0
 V28  CONST_26  C30  N28  C29  C25   180.00   0.0  0
 V28  CONST_27  C30  N28  N27  N26   180.00   0.0  0
 V28  CONST_28  C08  C09  C10  S13   180.00   0.0  0
 V28  CONST_29  C12  C11  C10  S13   180.00   0.0  0
 V28  CONST_30  N27  N26  C25  C24   180.00   0.0  0
 V28  CONST_31  N28  C29  C25  C24   180.00   0.0  0
 V28  CONST_32  H8   C08  C09  C10   180.00   0.0  0
 V28  CONST_33  H2   C12  C11  C10   180.00   0.0  0
 V28  CONST_34  H9   C09  C10  C11   180.00   0.0  0
 V28  CONST_35  H8   C08  C07  C12   180.00   0.0  0
 V28  CONST_36  H7   C06  C01  C07     0.00   0.0  0
 V28  CONST_37  H3   C02  C01  C07     0.00   0.0  0
 V28  CONST_38  H1   C11  C12  C07   180.00   0.0  0
 V28  CONST_39  H9   C09  C08  C07   180.00   0.0  0
 V28  CONST_40  H6   C05  C06  C01   180.00   0.0  0
 V28  CONST_41  H2   C12  C07  C01     0.00   0.0  0
 V28  CONST_42  H8   C08  C07  C01     0.00   0.0  0
 V28  CONST_43  H4   C03  C02  C01   180.00   0.0  0
 V28  CONST_44  H7   C06  C01  C02   180.00   0.0  0
 V28  CONST_45  H5   C04  C03  C02   180.00   0.0  0
 V28  CONST_46  H6   C05  C04  C03   180.00   0.0  0
 V28  CONST_47  H7   C06  C05  C04   180.00   0.0  0
 V28  CONST_48  H3   C02  C03  C04   180.00   0.0  0
 V28  CONST_49  H4   C03  C04  C05   180.00   0.0  0
 V28  CONST_50  H5   C04  C05  C06   180.00   0.0  0
 V28  CONST_51  H3   C02  C01  C06   180.00   0.0  0
 V28  CONST_52  H2   C12  C07  C08   180.00   0.0  0
 V28  CONST_53  H1   C11  C10  C09   180.00   0.0  0
 V28  CONST_54  H21  C29  C25  N26   180.00   0.0  0
 V28  CONST_55  H21  C29  N28  N27   180.00   0.0  0
 V28  CONST_56  H21  C29  N28  C30     0.00   0.0  0
 V28  CONST_57  C42  C41  N40  C31   180.00   0.0  0
 V28  CONST_58  O43  C41  N40  C31     0.00   0.0  0
 V28  CONST_59  H24  N40  C41  C42     0.00   0.0  0
 V28  CONST_60  H24  N40  C41  O43   180.00   0.0  0
 V28  CONST_61  H11  O20  C18  C17   180.00   0.0  0
 V28  CONST_62  H11  O20  C18  O19     0.00   0.0  0
 V28  Var_01    C09  C10  S13  O15   -21.81  30.0  2
 V28  Var_02    C11  C10  S13  O15   161.48  30.0  2
 V28  Var_03    C09  C10  S13  O14  -153.08  30.0  2
 V28  Var_04    C11  C10  S13  O14    30.21  30.0  2
 V28  Var_05    N16  S13  C10  C11   -83.75  30.0  2
 V28  Var_06    N16  S13  C10  C09    92.96  30.0  2
 V28  Var_07    N26  C25  C24  N16    90.80  30.0  2
 V28  Var_08    C29  C25  C24  N16   -90.58  30.0  2
 V28  Var_09    H19  C24  C25  N26  -144.03  30.0  2
 V28  Var_10    H20  C24  C25  N26   -28.99  30.0  2
 V28  Var_11    H19  C24  C25  C29    34.59  30.0  2
 V28  Var_12    H20  C24  C25  C29   149.62  30.0  2
 V28  Var_13    C25  C24  N16  S13    87.97  30.0  1
 V28  Var_14    C17  N16  S13  C10   -66.43  30.0  1
 V28  Var_15    C24  N16  S13  C10    91.05  30.0  1
 V28  Var_16    C25  C24  N16  C17  -115.41  30.0  1
 V28  Var_17    C17  N16  S13  O15    48.43  30.0  1
 V28  Var_18    C24  N16  S13  O15  -154.10  30.0  1
 V28  Var_19    C17  N16  S13  O14   178.47  30.0  1
 V28  Var_20    C24  N16  S13  O14   -24.05  30.0  1
 V28  Var_21    H19  C24  N16  S13   -36.72  30.0  1
 V28  Var_22    H20  C24  N16  S13  -151.70  30.0  1
 V28  Var_23    H16  C23  C21  C17  -174.71  30.0  3
 V28  Var_24    H17  C23  C21  C17   -55.85  30.0  3
 V28  Var_25    H18  C23  C21  C17    66.37  30.0  3
 V28  Var_26    H13  C22  C21  C17   -56.29  30.0  3
 V28  Var_27    H14  C22  C21  C17    64.74  30.0  3
 V28  Var_28    H15  C22  C21  C17  -176.27  30.0  3
 V28  Var_29    H19  C24  N16  C17   119.90  30.0  1
 V28  Var_30    H20  C24  N16  C17     4.92  30.0  1
 V28  Var_31    H16  C23  C21  C22   -52.57  30.0  3
 V28  Var_32    H17  C23  C21  C22    66.29  30.0  3
 V28  Var_33    H18  C23  C21  C22  -171.49  30.0  3
 V28  Var_34    H13  C22  C21  C23   179.92  30.0  3
 V28  Var_35    H14  C22  C21  C23   -59.04  30.0  3
 V28  Var_36    H15  C22  C21  C23    59.95  30.0  3
 V28  Var_37    H25  C42  C41  N40  -138.98  30.0  3
 V28  Var_38    H26  C42  C41  N40   -16.69  30.0  3
 V28  Var_39    H27  C42  C41  N40   103.68  30.0  3
 V28  Var_40    H25  C42  C41  O43    41.97  30.0  3
 V28  Var_41    H26  C42  C41  O43   164.26  30.0  3
 V28  Var_42    H27  C42  C41  O43   -75.38  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
 V28  chir_01  C17  C18  C21  N16  negativ
 V28  chir_02  C30  O35  N28  C31  negativ
 V28  chir_03  C31  N40  C32  C30  positiv
 V28  chir_04  C34  O35  C33  C36  negativ
 V28  chir_05  C33  O38  C34  C32  positiv
 V28  chir_06  C32  O39  C33  C31  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
 V28  plan-1  C24  0.020
 V28  plan-1  C25  0.020
 V28  plan-1  N26  0.020
 V28  plan-1  N27  0.020
 V28  plan-1  C29  0.020
 V28  plan-1  N28  0.020
 V28  plan-1  C30  0.020
 V28  plan-1  H21  0.020
 V28  plan-2  S13  0.020
 V28  plan-2  C10  0.020
 V28  plan-2  C11  0.020
 V28  plan-2  C12  0.020
 V28  plan-2  C07  0.020
 V28  plan-2  C01  0.020
 V28  plan-2  C08  0.020
 V28  plan-2  C09  0.020
 V28  plan-2  H1   0.020
 V28  plan-2  H2   0.020
 V28  plan-2  H8   0.020
 V28  plan-2  H9   0.020
 V28  plan-3  C07  0.020
 V28  plan-3  C01  0.020
 V28  plan-3  C02  0.020
 V28  plan-3  C03  0.020
 V28  plan-3  C04  0.020
 V28  plan-3  C05  0.020
 V28  plan-3  C06  0.020
 V28  plan-3  H3   0.020
 V28  plan-3  H4   0.020
 V28  plan-3  H5   0.020
 V28  plan-3  H6   0.020
 V28  plan-3  H7   0.020
 V28  plan-4  C31  0.020
 V28  plan-4  N40  0.020
 V28  plan-4  C41  0.020
 V28  plan-4  C42  0.020
 V28  plan-4  O43  0.020
 V28  plan-4  H24  0.020
 V28  plan-5  C17  0.020
 V28  plan-5  C18  0.020
 V28  plan-5  O19  0.020
 V28  plan-5  O20  0.020
 V28  plan-5  H11  0.020

