# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 08:53:56 2022
#   Inital geometry file: a 210 line input string
#   Ligand name: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN(C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]
#
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
 I1W  I1W  "(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide"
  ligand  93  45  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1W
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
 I1W  C2   C  CH1   0   0.001  14.4996   2.8873  -15.9209
 I1W  C3   C  CR5   0   0.040  15.5417   3.5980  -16.7417
 I1W  C5   C  CR56  0   0.340  16.5236   4.4819  -18.4940
 I1W  C6   C  CR16  0  -0.312  16.6837   4.9260  -19.8073
 I1W  C8   C  CR16  0  -0.262  18.9794   5.4989  -19.2947
 I1W  C9   C  CR16  0  -0.274  18.8406   5.0667  -17.9883
 I1W  C10  C  CR56  0  -0.242  17.6061   4.5570  -17.6016
 I1W  C18  C  CH1   0  -0.113  14.3176   1.4661  -16.4978
 I1W  C19  C  CH2   0  -0.434  13.4301   0.5892  -15.6187
 I1W  C31  C  CH1   0  -0.149  17.1772  -3.7524  -18.5285
 I1W  C39  C  CT    0   0.105  21.1027  -5.9075  -16.4354
 I1W  C40  C  CH3   0  -0.640  21.7134  -6.5862  -17.6631
 I1W  C41  C  CH3   0  -0.675  21.1256  -6.8872  -15.2625
 I1W  C42  C  CH3   0  -0.641  21.9060  -4.6635  -16.0543
 I1W  O1   O  OH1   0  -0.651  13.3133   3.6306  -15.9826
 I1W  N4   N  N     0  -0.382  15.3760   3.9359  -17.9689
 I1W  C7   C  CR16  0  -0.255  17.9105   5.4274  -20.1960
 I1W  S11  S  S2    0   0.235  17.1174   3.9203  -16.0715
 I1W  C20  C  CH1   0  -0.429  13.1911  -0.7843  -16.2268
 I1W  C21  C  CH2   0  -0.471  12.3928  -0.8022  -17.5308
 I1W  C22  C  CH2   0  -0.266  11.6870  -2.1595  -17.5126
 I1W  N23  N  NH1   0  -0.631  11.5745  -2.4314  -16.0955
 I1W  C24  C  C     0   0.569  12.3978  -1.7102  -15.3165
 I1W  O25  O  O     0  -0.486  12.5046  -1.7977  -14.1044
 I1W  N26  N  NH1   0  -0.642  15.6185   0.8661  -16.6847
 I1W  C27  C  C     0   0.583  16.1036   0.4720  -17.8718
 I1W  C28  C  CH1   0  -0.192  17.5523  -0.0074  -17.8573
 I1W  N29  N  NT    0  -0.474  17.6387  -1.3158  -18.4885
 I1W  C30  C  C     0   0.569  17.1798  -2.3932  -17.8256
 I1W  C32  C  CT    0  -0.110  15.7439  -4.2233  -18.9080
 I1W  C35  C  CH3   0  -0.635  15.8777  -5.4928  -19.7530
 I1W  N36  N  NH1   0  -0.684  17.8407  -4.7259  -17.6979
 I1W  N38  N  NH1   0  -0.696  19.6907  -5.5805  -16.6553
 I1W  O43  O  O     0  -0.532  19.9135  -4.0723  -18.3519
 I1W  O44  O  O     0  -0.491  16.7683  -2.2988  -16.6742
 I1W  C45  C  CH2   0  -0.286  18.2185  -1.2724  -19.8295
 I1W  C46  C  CH1   0  -0.262  18.7862   0.1197  -19.9552
 I1W  C49  C  CH1   0  -0.277  18.3734   0.9025  -18.7426
 I1W  O50  O  O     0  -0.477  15.4780   0.5111  -18.9198
 I1W  C1B  C  CT    0  -0.000  19.8235   0.5885  -18.9733
 I1W  H1   H  HCH1  0   0.248  14.8668   2.7999  -14.8886
 I1W  H53  H  HCR6  0   0.265  15.8553   4.8675  -20.5012
 I1W  H55  H  HCR6  0   0.264  19.9302   5.8960  -19.6244
 I1W  H56  H  HCR6  0   0.273  19.6693   5.1196  -17.2948
 I1W  H61  H  HCH1  0   0.277  13.8687   1.5773  -17.4860
 I1W  H63  H  HCH2  0   0.245  13.8931   0.4830  -14.6328
 I1W  H62  H  HCH2  0   0.244  12.4685   1.0872  -15.4660
 I1W  H72  H  HCH1  0   0.272  17.7299  -3.6934  -19.4665
 I1W  H75  H  HCH3  0   0.231  13.8870  -4.8892  -18.0541
 I1W  H74  H  HCH3  0   0.225  15.2634  -5.3102  -17.0591
 I1W  H73  H  HCH3  0   0.247  14.6673  -3.6466  -17.0873
 I1W  H78  H  HCH3  0   0.237  14.0952  -3.4940  -20.0933
 I1W  H76  H  HCH3  0   0.243  14.8989  -2.2210  -19.1903
 I1W  H77  H  HCH3  0   0.233  15.6579  -2.8943  -20.6374
 I1W  H86  H  HCH3  0   0.235  21.7285  -5.9201  -18.5239
 I1W  H84  H  HCH3  0   0.222  22.7415  -6.8868  -17.4546
 I1W  H85  H  HCH3  0   0.223  21.1501  -7.4819  -17.9311
 I1W  H87  H  HCH3  0   0.236  20.6986  -6.4390  -14.3634
 I1W  H89  H  HCH3  0   0.234  20.5641  -7.7949  -15.4941
 I1W  H88  H  HCH3  0   0.239  22.1508  -7.1796  -15.0377
 I1W  H92  H  HCH3  0   0.224  21.4597  -4.1639  -15.1929
 I1W  H91  H  HCH3  0   0.221  22.9238  -4.9503  -15.7859
 I1W  H90  H  HCH3  0   0.237  21.9654  -3.9492  -16.8726
 I1W  H2   H  HOH1  0   0.464  12.7829   3.4377  -15.2036
 I1W  H54  H  HCR6  0   0.262  18.0495   5.7704  -21.2126
 I1W  H64  H  HCH1  0   0.288  14.1577  -1.2810  -16.3833
 I1W  H66  H  HCH2  0   0.245  11.6516   0.0014  -17.5227
 I1W  H65  H  HCH2  0   0.258  13.0130  -0.6719  -18.4148
 I1W  H67  H  HCH2  0   0.250  10.7058  -2.1281  -17.9854
 I1W  H68  H  HCH2  0   0.240  12.2785  -2.9290  -18.0172
 I1W  H69  H  HNH1  0   0.393  11.0230  -3.1924  -15.7301
 I1W  H70  H  HNH1  0   0.403  16.1865   0.7152  -15.8641
 I1W  H71  H  HCH1  0   0.278  17.9438  -0.0554  -16.8373
 I1W  H81  H  HCH3  0   0.229  14.8927  -5.8299  -20.0808
 I1W  H80  H  HCH3  0   0.225  16.4807  -5.3132  -20.6456
 I1W  H79  H  HCH3  0   0.230  16.3382  -6.3070  -19.1930
 I1W  H82  H  HNH1  0   0.390  17.3150  -5.0848  -16.9162
 I1W  H83  H  HNH1  0   0.390  19.0283  -6.1776  -16.1855
 I1W  H94  H  HCH2  0   0.258  18.9788  -2.0472  -19.9403
 I1W  H93  H  HCH2  0   0.258  17.4590  -1.4310  -20.5986
 I1W  H52  H  HCH1  0   0.262  18.7674   0.5656  -20.9424
 I1W  H97  H  HCH3  0   0.228  21.0168   2.3390  -18.5689
 I1W  H95  H  HCH3  0   0.230  21.5284   1.4320  -19.9922
 I1W  H96  H  HCH3  0   0.228  20.0893   2.4482  -20.0626
 I1W  H98  H  HCH3  0   0.230  20.9271   0.1506  -17.1871
 I1W  H99  H  HCH3  0   0.241  20.0344  -1.2426  -17.7822
 I1W  H10  H  HCH3  0   0.231  21.4881  -0.7148  -18.6128
 I1W  H51  H  HCH1  0   0.276  18.0569   1.9375  -18.8174
 I1W  C47  C  CH3   0  -0.658  20.6567   1.7669  -19.4266
 I1W  C33  C  CH3   0  -0.664  14.8539  -4.5268  -17.6997
 I1W  C34  C  CH3   0  -0.669  15.0698  -3.1416  -19.7511
 I1W  C37  C  C     0   0.751  19.2080  -4.7490  -17.6093
 I1W  C48  C  CH3   0  -0.688  20.5954  -0.3634  -18.0915

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
 I1W  C2   C3   single    1.505  0.020  1.505
 I1W  C2   C18  single    1.545  0.020  1.545
 I1W  C2   O1   single    1.401  0.020  1.401
 I1W  C3   N4   aromatic  1.284  0.020  1.284
 I1W  C3   S11  aromatic  1.742  0.020  1.742
 I1W  C5   C6   aromatic  1.396  0.020  1.396
 I1W  C5   C10  aromatic  1.405  0.020  1.405
 I1W  C5   N4   aromatic  1.375  0.020  1.375
 I1W  C6   C7   aromatic  1.381  0.020  1.381
 I1W  C8   C9   aromatic  1.383  0.020  1.383
 I1W  C8   C7   aromatic  1.400  0.020  1.400
 I1W  C9   C10  aromatic  1.390  0.020  1.390
 I1W  C10  S11  aromatic  1.728  0.020  1.728
 I1W  C18  C19  single    1.526  0.020  1.526
 I1W  C18  N26  single    1.445  0.020  1.445
 I1W  C19  C20  single    1.521  0.020  1.521
 I1W  C31  C30  single    1.530  0.020  1.530
 I1W  C31  C32  single    1.556  0.020  1.556
 I1W  C31  N36  single    1.442  0.020  1.442
 I1W  C33  C32  single    1.531  0.020  1.531
 I1W  C34  C32  single    1.528  0.020  1.528
 I1W  C37  N36  single    1.370  0.020  1.370
 I1W  C37  N38  single    1.354  0.020  1.354
 I1W  C37  O43  double    1.228  0.020  1.228
 I1W  C39  C40  single    1.530  0.020  1.530
 I1W  C39  C41  single    1.528  0.020  1.528
 I1W  C39  C42  single    1.529  0.020  1.529
 I1W  C39  N38  single    1.466  0.020  1.466
 I1W  C20  C21  single    1.529  0.020  1.529
 I1W  C20  C24  single    1.522  0.020  1.522
 I1W  C21  C22  single    1.530  0.020  1.530
 I1W  C22  N23  single    1.447  0.020  1.447
 I1W  N23  C24  single    1.344  0.020  1.344
 I1W  C24  O25  double    1.220  0.020  1.220
 I1W  N26  C27  single    1.342  0.020  1.342
 I1W  C27  C28  single    1.526  0.020  1.526
 I1W  C27  O50  double    1.221  0.020  1.221
 I1W  C28  N29  single    1.455  0.020  1.455
 I1W  C28  C49  single    1.512  0.020  1.512
 I1W  N29  C30  single    1.346  0.020  1.346
 I1W  N29  C45  single    1.462  0.020  1.462
 I1W  C30  O44  double    1.226  0.020  1.226
 I1W  C32  C35  single    1.531  0.020  1.531
 I1W  C45  C46  single    1.509  0.020  1.509
 I1W  C46  C49  single    1.501  0.020  1.501
 I1W  C46  C1B  single    1.503  0.020  1.503
 I1W  C47  C1B  single    1.513  0.020  1.513
 I1W  C48  C1B  single    1.510  0.020  1.510
 I1W  C49  C1B  single    1.502  0.020  1.502
 I1W  C2   H1   single    0.970  0.020  1.090
 I1W  C6   H53  single    0.930  0.020  1.080
 I1W  C8   H55  single    0.930  0.020  1.080
 I1W  C9   H56  single    0.930  0.020  1.080
 I1W  C18  H61  single    0.970  0.020  1.090
 I1W  C19  H63  single    0.970  0.020  1.090
 I1W  C19  H62  single    0.970  0.020  1.090
 I1W  C31  H72  single    0.970  0.020  1.090
 I1W  C33  H75  single    0.970  0.020  1.090
 I1W  C33  H74  single    0.970  0.020  1.090
 I1W  C33  H73  single    0.970  0.020  1.090
 I1W  C34  H78  single    0.970  0.020  1.090
 I1W  C34  H76  single    0.970  0.020  1.090
 I1W  C34  H77  single    0.970  0.020  1.090
 I1W  C40  H86  single    0.970  0.020  1.090
 I1W  C40  H84  single    0.970  0.020  1.090
 I1W  C40  H85  single    0.970  0.020  1.090
 I1W  C41  H87  single    0.970  0.020  1.090
 I1W  C41  H89  single    0.970  0.020  1.090
 I1W  C41  H88  single    0.970  0.020  1.090
 I1W  C42  H92  single    0.970  0.020  1.090
 I1W  C42  H91  single    0.970  0.020  1.090
 I1W  C42  H90  single    0.970  0.020  1.090
 I1W  O1   H2   single    0.850  0.020  0.980
 I1W  C7   H54  single    0.930  0.020  1.080
 I1W  C20  H64  single    0.970  0.020  1.090
 I1W  C21  H66  single    0.970  0.020  1.090
 I1W  C21  H65  single    0.970  0.020  1.090
 I1W  C22  H67  single    0.970  0.020  1.090
 I1W  C22  H68  single    0.970  0.020  1.090
 I1W  N23  H69  single    0.860  0.020  1.020
 I1W  N26  H70  single    0.860  0.020  1.020
 I1W  C28  H71  single    0.970  0.020  1.090
 I1W  C35  H81  single    0.970  0.020  1.090
 I1W  C35  H80  single    0.970  0.020  1.090
 I1W  C35  H79  single    0.970  0.020  1.090
 I1W  N36  H82  single    0.890  0.020  1.040
 I1W  N38  H83  single    0.860  0.020  1.020
 I1W  C45  H94  single    0.970  0.020  1.090
 I1W  C45  H93  single    0.970  0.020  1.090
 I1W  C46  H52  single    0.970  0.020  1.090
 I1W  C47  H97  single    0.970  0.020  1.090
 I1W  C47  H95  single    0.970  0.020  1.090
 I1W  C47  H96  single    0.970  0.020  1.090
 I1W  C48  H98  single    0.970  0.020  1.090
 I1W  C48  H99  single    0.970  0.020  1.090
 I1W  C48  H10  single    0.970  0.020  1.090
 I1W  C49  H51  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
 I1W  H1   C2   O1   111.49  3.000
 I1W  H1   C2   C18  108.48  3.000
 I1W  O1   C2   C18  111.83  3.000
 I1W  H1   C2   C3   108.57  3.000
 I1W  O1   C2   C3   108.16  3.000
 I1W  C18  C2   C3   108.20  3.000
 I1W  S11  C3   N4   115.83  3.000
 I1W  S11  C3   C2   120.25  3.000
 I1W  N4   C3   C2   123.81  3.000
 I1W  N4   C5   C10  114.94  3.000
 I1W  N4   C5   C6   125.55  3.000
 I1W  C10  C5   C6   119.50  3.000
 I1W  H53  C6   C7   121.27  3.000
 I1W  H53  C6   C5   119.89  3.000
 I1W  C7   C6   C5   118.83  3.000
 I1W  H55  C8   C7   119.57  3.000
 I1W  H55  C8   C9   119.40  3.000
 I1W  C7   C8   C9   121.03  3.000
 I1W  H56  C9   C10  121.31  3.000
 I1W  H56  C9   C8   120.89  3.000
 I1W  C10  C9   C8   117.80  3.000
 I1W  S11  C10  C9   129.23  3.000
 I1W  S11  C10  C5   108.96  3.000
 I1W  C9   C10  C5   121.80  3.000
 I1W  H61  C18  N26  107.19  3.000
 I1W  H61  C18  C19  109.93  3.000
 I1W  N26  C18  C19  111.07  3.000
 I1W  H61  C18  C2   107.04  3.000
 I1W  N26  C18  C2   108.93  3.000
 I1W  C19  C18  C2   112.46  3.000
 I1W  H62  C19  H63  106.88  3.000
 I1W  H62  C19  C20  109.20  3.000
 I1W  H63  C19  C20  109.82  3.000
 I1W  H62  C19  C18  109.27  3.000
 I1W  H63  C19  C18  109.18  3.000
 I1W  C20  C19  C18  112.34  3.000
 I1W  H72  C31  N36  107.39  3.000
 I1W  H72  C31  C32  105.88  3.000
 I1W  N36  C31  C32  111.11  3.000
 I1W  H72  C31  C30  110.26  3.000
 I1W  N36  C31  C30  109.54  3.000
 I1W  C32  C31  C30  112.49  3.000
 I1W  N38  C39  C42  111.22  3.000
 I1W  N38  C39  C41  105.81  3.000
 I1W  C42  C39  C41  108.81  3.000
 I1W  N38  C39  C40  111.28  3.000
 I1W  C42  C39  C40  110.56  3.000
 I1W  C41  C39  C40  109.00  3.000
 I1W  H85  C40  H84  107.88  3.000
 I1W  H85  C40  H86  108.37  3.000
 I1W  H84  C40  H86  107.85  3.000
 I1W  H85  C40  C39  110.79  3.000
 I1W  H84  C40  C39  110.17  3.000
 I1W  H86  C40  C39  111.64  3.000
 I1W  H88  C41  H89  107.72  3.000
 I1W  H88  C41  H87  107.96  3.000
 I1W  H89  C41  H87  108.35  3.000
 I1W  H88  C41  C39  110.15  3.000
 I1W  H89  C41  C39  111.24  3.000
 I1W  H87  C41  C39  111.29  3.000
 I1W  H90  C42  H91  107.86  3.000
 I1W  H90  C42  H92  108.39  3.000
 I1W  H91  C42  H92  107.92  3.000
 I1W  H90  C42  C39  112.05  3.000
 I1W  H91  C42  C39  109.73  3.000
 I1W  H92  C42  C39  110.76  3.000
 I1W  H2   O1   C2   108.95  3.000
 I1W  C5   N4   C3   111.22  3.000
 I1W  H54  C7   C8   119.39  3.000
 I1W  H54  C7   C6   119.58  3.000
 I1W  C8   C7   C6   121.03  3.000
 I1W  C10  S11  C3    89.04  3.000
 I1W  H64  C20  C24  105.61  3.000
 I1W  H64  C20  C21  109.44  3.000
 I1W  C24  C20  C21  103.35  3.000
 I1W  H64  C20  C19  109.09  3.000
 I1W  C24  C20  C19  113.09  3.000
 I1W  C21  C20  C19  115.69  3.000
 I1W  H65  C21  H66  107.73  3.000
 I1W  H65  C21  C22  112.27  3.000
 I1W  H66  C21  C22  109.83  3.000
 I1W  H65  C21  C20  113.21  3.000
 I1W  H66  C21  C20  109.82  3.000
 I1W  C22  C21  C20  103.95  3.000
 I1W  H68  C22  H67  107.88  3.000
 I1W  H68  C22  N23  111.19  3.000
 I1W  H67  C22  N23  111.11  3.000
 I1W  H68  C22  C21  111.66  3.000
 I1W  H67  C22  C21  112.63  3.000
 I1W  N23  C22  C21  102.37  3.000
 I1W  H69  N23  C24  122.02  3.000
 I1W  H69  N23  C22  122.63  3.000
 I1W  C24  N23  C22  114.78  3.000
 I1W  O25  C24  N23  126.25  3.000
 I1W  O25  C24  C20  126.33  3.000
 I1W  N23  C24  C20  107.41  3.000
 I1W  H70  N26  C27  118.17  3.000
 I1W  H70  N26  C18  117.62  3.000
 I1W  C27  N26  C18  124.20  3.000
 I1W  O50  C27  C28  120.30  3.000
 I1W  O50  C27  N26  124.38  3.000
 I1W  C28  C27  N26  115.29  3.000
 I1W  H71  C28  C49  112.22  3.000
 I1W  H71  C28  N29  110.11  3.000
 I1W  C49  C28  N29  104.77  3.000
 I1W  H71  C28  C27  111.25  3.000
 I1W  C49  C28  C27  108.72  3.000
 I1W  N29  C28  C27  109.55  3.000
 I1W  C45  N29  C30  127.66  3.000
 I1W  C45  N29  C28  113.25  3.000
 I1W  C30  N29  C28  119.08  3.000
 I1W  O44  C30  N29  121.01  3.000
 I1W  O44  C30  C31  119.94  3.000
 I1W  N29  C30  C31  119.04  3.000
 I1W  C35  C32  C34  108.72  3.000
 I1W  C35  C32  C33  108.78  3.000
 I1W  C34  C32  C33  108.62  3.000
 I1W  C35  C32  C31  107.77  3.000
 I1W  C34  C32  C31  109.07  3.000
 I1W  C33  C32  C31  113.77  3.000
 I1W  H79  C35  H80  108.03  3.000
 I1W  H79  C35  H81  107.75  3.000
 I1W  H80  C35  H81  107.68  3.000
 I1W  H79  C35  C32  111.88  3.000
 I1W  H80  C35  C32  111.29  3.000
 I1W  H81  C35  C32  110.06  3.000
 I1W  H82  N36  C37  117.66  3.000
 I1W  H82  N36  C31  116.56  3.000
 I1W  C37  N36  C31  120.53  3.000
 I1W  H83  N38  C39  115.53  3.000
 I1W  H83  N38  C37  117.24  3.000
 I1W  C39  N38  C37  125.86  3.000
 I1W  H93  C45  H94  108.05  3.000
 I1W  H93  C45  C46  109.69  3.000
 I1W  H94  C45  C46  112.62  3.000
 I1W  H93  C45  N29  111.46  3.000
 I1W  H94  C45  N29  110.39  3.000
 I1W  C46  C45  N29  104.66  3.000
 I1W  H52  C46  C1B  118.60  3.000
 I1W  H52  C46  C49  121.10  3.000
 I1W  C1B  C46  C49   59.97  3.000
 I1W  H52  C46  C45  116.70  3.000
 I1W  C1B  C46  C45  119.53  3.000
 I1W  C49  C46  C45  108.08  3.000
 I1W  H51  C49  C1B  118.08  3.000
 I1W  H51  C49  C46  121.47  3.000
 I1W  C1B  C49  C46   60.09  3.000
 I1W  H51  C49  C28  117.14  3.000
 I1W  C1B  C49  C28  119.24  3.000
 I1W  C46  C49  C28  107.96  3.000
 I1W  C49  C1B  C48  122.40  3.000
 I1W  C49  C1B  C47  114.52  3.000
 I1W  C48  C1B  C47  112.62  3.000
 I1W  C49  C1B  C46   59.95  3.000
 I1W  C48  C1B  C46  122.52  3.000
 I1W  C47  C1B  C46  115.29  3.000
 I1W  H96  C47  H95  107.74  3.000
 I1W  H96  C47  H97  107.59  3.000
 I1W  H95  C47  H97  107.72  3.000
 I1W  H96  C47  C1B  112.00  3.000
 I1W  H95  C47  C1B  110.86  3.000
 I1W  H97  C47  C1B  110.75  3.000
 I1W  H73  C33  H74  108.33  3.000
 I1W  H73  C33  H75  107.41  3.000
 I1W  H74  C33  H75  106.53  3.000
 I1W  H73  C33  C32  112.54  3.000
 I1W  H74  C33  C32  112.79  3.000
 I1W  H75  C33  C32  108.93  3.000
 I1W  H77  C34  H76  108.08  3.000
 I1W  H77  C34  H78  107.43  3.000
 I1W  H76  C34  H78  107.07  3.000
 I1W  H77  C34  C32  111.75  3.000
 I1W  H76  C34  C32  112.49  3.000
 I1W  H78  C34  C32  109.78  3.000
 I1W  O43  C37  N38  124.04  3.000
 I1W  O43  C37  N36  121.66  3.000
 I1W  N38  C37  N36  114.30  3.000
 I1W  H10  C48  H99  107.29  3.000
 I1W  H10  C48  H98  107.37  3.000
 I1W  H99  C48  H98  107.55  3.000
 I1W  H10  C48  C1B  110.00  3.000
 I1W  H99  C48  C1B  114.33  3.000
 I1W  H98  C48  C1B  110.01  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
 I1W  CONST_01  C6   C5   N4   C3    180.00   0.0  0
 I1W  CONST_02  C10  C5   N4   C3      0.00   0.0  0
 I1W  CONST_03  C5   C10  S11  C3      0.00   0.0  0
 I1W  CONST_04  C9   C10  S11  C3    180.00   0.0  0
 I1W  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 I1W  CONST_06  C8   C9   C10  C5      0.00   0.0  0
 I1W  CONST_07  S11  C3   N4   C5      0.00   0.0  0
 I1W  CONST_08  C9   C10  C5   C6      0.00   0.0  0
 I1W  CONST_09  S11  C10  C5   C6    180.00   0.0  0
 I1W  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 I1W  CONST_11  S11  C10  C9   C8    180.00   0.0  0
 I1W  CONST_12  N4   C5   C10  C9    180.00   0.0  0
 I1W  CONST_13  C7   C6   C5   C10     0.00   0.0  0
 I1W  CONST_14  C7   C8   C9   C10     0.00   0.0  0
 I1W  CONST_15  N4   C3   S11  C10     0.00   0.0  0
 I1W  CONST_16  C7   C6   C5   N4    180.00   0.0  0
 I1W  CONST_17  S11  C10  C5   N4      0.00   0.0  0
 I1W  CONST_18  C22  N23  C24  C20     0.00   0.0  0
 I1W  CONST_19  C5   N4   C3   C2    180.00   0.0  0
 I1W  CONST_20  C10  S11  C3   C2    180.00   0.0  0
 I1W  CONST_21  O25  C24  N23  C22   180.00   0.0  0
 I1W  CONST_22  H54  C7   C6   C5    180.00   0.0  0
 I1W  CONST_23  H56  C9   C10  C5    180.00   0.0  0
 I1W  CONST_24  H55  C8   C7   C6    180.00   0.0  0
 I1W  CONST_25  H53  C6   C7   C8    180.00   0.0  0
 I1W  CONST_26  H54  C7   C8   C9    180.00   0.0  0
 I1W  CONST_27  H53  C6   C5   C10   180.00   0.0  0
 I1W  CONST_28  H55  C8   C9   C10   180.00   0.0  0
 I1W  CONST_29  H53  C6   C5   N4      0.00   0.0  0
 I1W  CONST_30  H56  C9   C8   C7    180.00   0.0  0
 I1W  CONST_31  H56  C9   C10  S11     0.00   0.0  0
 I1W  CONST_32  H69  N23  C24  C20   180.00   0.0  0
 I1W  CONST_33  C28  N29  C30  C31   180.00   0.0  0
 I1W  CONST_34  C45  N29  C30  C31     0.00   0.0  0
 I1W  CONST_35  O44  C30  N29  C28     0.00   0.0  0
 I1W  CONST_36  C45  N29  C30  O44   180.00   0.0  0
 I1W  CONST_37  H69  N23  C24  O25     0.00   0.0  0
 I1W  CONST_38  C28  C27  N26  C18   180.00   0.0  0
 I1W  CONST_39  H70  N26  C27  C28     0.00   0.0  0
 I1W  CONST_40  O50  C27  N26  C18     0.00   0.0  0
 I1W  CONST_41  O43  C37  N36  C31     0.00   0.0  0
 I1W  CONST_42  O43  C37  N38  C39     0.00   0.0  0
 I1W  CONST_43  N38  C37  N36  C31   180.00   0.0  0
 I1W  CONST_44  N36  C37  N38  C39   180.00   0.0  0
 I1W  CONST_46  H83  N38  C37  O43   180.00   0.0  0
 I1W  CONST_47  H70  N26  C27  O50   180.00   0.0  0
 I1W  CONST_48  H83  N38  C37  N36     0.00   0.0  0
 I1W  Var_01    N23  C22  C21  C20    27.11  30.0  1
 I1W  Var_02    C24  N23  C22  C21   -18.31  30.0  1
 I1W  Var_03    C46  C45  N29  C28    11.48  30.0  1
 I1W  Var_04    C45  C46  C49  C28     0.27  30.0  1
 I1W  Var_05    C1B  C46  C49  C28  -113.95  30.0  1
 I1W  Var_06    C49  C46  C45  N29    -6.76  30.0  1
 I1W  Var_07    C1B  C46  C45  N29    58.40  30.0  1
 I1W  Var_08    C1B  C49  C46  C45   114.22  30.0  1
 I1W  Var_09    C47  C1B  C49  C28  -158.91  30.0  1
 I1W  Var_10    C48  C1B  C49  C28   -16.71  30.0  1
 I1W  Var_11    C46  C45  N29  C30  -169.70  30.0  1
 I1W  Var_12    C47  C1B  C46  C45   160.27  30.0  1
 I1W  Var_13    C48  C1B  C46  C45    16.58  30.0  1
 I1W  Var_14    C47  C1B  C49  C46   106.18  30.0  1
 I1W  Var_15    C48  C1B  C49  C46  -111.62  30.0  1
 I1W  Var_16    H67  C22  C21  C20   146.51  30.0  1
 I1W  Var_17    H68  C22  C21  C20   -91.93  30.0  1
 I1W  Var_18    H69  N23  C22  C21   170.19  30.0  1
 I1W  Var_19    H66  C21  C22  N23   -90.34  30.0  1
 I1W  Var_20    H65  C21  C22  N23   149.82  30.0  1
 I1W  Var_21    H67  C22  N23  C24  -138.77  30.0  1
 I1W  Var_22    H68  C22  N23  C24   101.05  30.0  1
 I1W  Var_23    H94  C45  N29  C28   132.90  30.0  1
 I1W  Var_24    H93  C45  N29  C28  -107.01  30.0  1
 I1W  Var_25    H52  C46  C49  C28   138.77  30.0  1
 I1W  Var_26    H52  C46  C45  N29  -147.34  30.0  1
 I1W  Var_27    H51  C49  C46  C45  -139.25  30.0  1
 I1W  Var_28    H51  C49  C1B  C46  -112.07  30.0  1
 I1W  Var_29    H94  C45  C46  C49  -126.71  30.0  1
 I1W  Var_30    H93  C45  C46  C49   112.93  30.0  1
 I1W  Var_31    H52  C46  C1B  C49   111.37  30.0  1
 I1W  Var_32    H94  C45  C46  C1B   -61.55  30.0  1
 I1W  Var_33    H93  C45  C46  C1B   178.08  30.0  1
 I1W  Var_34    H94  C45  N29  C30   -48.28  30.0  1
 I1W  Var_35    H93  C45  N29  C30    71.81  30.0  1
 I1W  Var_36    H97  C47  C1B  C46   152.88  30.0  3
 I1W  Var_37    H95  C47  C1B  C46   -87.61  30.0  3
 I1W  Var_38    H96  C47  C1B  C46    32.77  30.0  3
 I1W  Var_39    H98  C48  C1B  C46  -154.23  30.0  3
 I1W  Var_40    H99  C48  C1B  C46   -33.10  30.0  3
 I1W  Var_41    H10  C48  C1B  C46    87.69  30.0  3
 I1W  Var_42    H52  C46  C1B  C47     6.49  30.0  1
 I1W  Var_43    H51  C49  C1B  C47    -5.89  30.0  1
 I1W  Var_44    H52  C46  C1B  C48  -137.20  30.0  1
 I1W  Var_45    H51  C49  C1B  C48   136.31  30.0  1
 I1W  Var_46    H97  C47  C1B  C49    86.03  30.0  3
 I1W  Var_47    H95  C47  C1B  C49  -154.45  30.0  3
 I1W  Var_48    H96  C47  C1B  C49   -34.08  30.0  3
 I1W  Var_49    H98  C48  C1B  C49   -81.61  30.0  3
 I1W  Var_50    H99  C48  C1B  C49    39.52  30.0  3
 I1W  Var_51    H10  C48  C1B  C49   160.31  30.0  3
 I1W  Var_52    H98  C48  C1B  C47    61.23  30.0  3
 I1W  Var_53    H99  C48  C1B  C47  -177.64  30.0  3
 I1W  Var_54    H10  C48  C1B  C47   -56.86  30.0  3
 I1W  Var_55    H97  C47  C1B  C48   -59.87  30.0  3
 I1W  Var_56    H95  C47  C1B  C48    59.65  30.0  3
 I1W  Var_57    H96  C47  C1B  C48  -179.98  30.0  3
 I1W  Var_58    C40  C39  N38  C37   -61.24  30.0  3
 I1W  Var_59    C41  C39  N38  C37  -179.50  30.0  3
 I1W  Var_60    C42  C39  N38  C37    62.51  30.0  3
 I1W  Var_61    H75  C33  C32  C31  -177.60  30.0  3
 I1W  Var_62    H74  C33  C32  C31   -59.55  30.0  3
 I1W  Var_63    H73  C33  C32  C31    63.39  30.0  3
 I1W  Var_64    H78  C34  C32  C31   175.33  30.0  3
 I1W  Var_65    H76  C34  C32  C31   -65.55  30.0  3
 I1W  Var_66    H77  C34  C32  C31    56.24  30.0  3
 I1W  Var_67    H81  C35  C32  C31  -177.31  30.0  3
 I1W  Var_68    H80  C35  C32  C31   -58.02  30.0  3
 I1W  Var_69    H79  C35  C32  C31    62.94  30.0  3
 I1W  Var_70    H78  C34  C32  C33   -60.16  30.0  3
 I1W  Var_71    H76  C34  C32  C33    58.96  30.0  3
 I1W  Var_72    H77  C34  C32  C33  -179.25  30.0  3
 I1W  Var_73    H81  C35  C32  C33    58.91  30.0  3
 I1W  Var_74    H80  C35  C32  C33   178.19  30.0  3
 I1W  Var_75    H79  C35  C32  C33   -60.85  30.0  3
 I1W  Var_76    H75  C33  C32  C34    60.72  30.0  3
 I1W  Var_77    H74  C33  C32  C34   178.77  30.0  3
 I1W  Var_78    H73  C33  C32  C34   -58.29  30.0  3
 I1W  Var_79    H81  C35  C32  C34   -59.22  30.0  3
 I1W  Var_80    H80  C35  C32  C34    60.07  30.0  3
 I1W  Var_81    H79  C35  C32  C34  -178.97  30.0  3
 I1W  Var_82    H87  C41  C39  C40   179.90  30.0  3
 I1W  Var_83    H89  C41  C39  C40   -59.18  30.0  3
 I1W  Var_84    H88  C41  C39  C40    60.20  30.0  3
 I1W  Var_85    H92  C42  C39  C40   178.68  30.0  3
 I1W  Var_86    H91  C42  C39  C40   -62.27  30.0  3
 I1W  Var_87    H90  C42  C39  C40    57.52  30.0  3
 I1W  Var_88    H83  N38  C39  C40   104.96  30.0  3
 I1W  Var_89    H86  C40  C39  C41  -179.37  30.0  3
 I1W  Var_90    H84  C40  C39  C41   -59.56  30.0  3
 I1W  Var_91    H85  C40  C39  C41    59.74  30.0  3
 I1W  Var_92    H92  C42  C39  C41   -61.65  30.0  3
 I1W  Var_93    H91  C42  C39  C41    57.40  30.0  3
 I1W  Var_94    H90  C42  C39  C41   177.19  30.0  3
 I1W  Var_95    H83  N38  C39  C41   -13.29  30.0  3
 I1W  Var_96    H86  C40  C39  C42   -59.81  30.0  3
 I1W  Var_97    H84  C40  C39  C42    59.99  30.0  3
 I1W  Var_98    H85  C40  C39  C42   179.29  30.0  3
 I1W  Var_99    H87  C41  C39  C42    59.26  30.0  3
 I1W  Var_100   H89  C41  C39  C42  -179.82  30.0  3
 I1W  Var_101   H88  C41  C39  C42   -60.44  30.0  3
 I1W  Var_102   H83  N38  C39  C42  -131.29  30.0  3
 I1W  Var_103   H75  C33  C32  C35   -57.47  30.0  3
 I1W  Var_104   H74  C33  C32  C35    60.59  30.0  3
 I1W  Var_105   H73  C33  C32  C35  -176.48  30.0  3
 I1W  Var_106   H78  C34  C32  C35    58.07  30.0  3
 I1W  Var_107   H76  C34  C32  C35   177.18  30.0  3
 I1W  Var_108   H77  C34  C32  C35   -61.02  30.0  3
 I1W  Var_109   H86  C40  C39  N38    64.31  30.0  3
 I1W  Var_110   H84  C40  C39  N38  -175.89  30.0  3
 I1W  Var_111   H85  C40  C39  N38   -56.59  30.0  3
 I1W  Var_112   H87  C41  C39  N38   -60.33  30.0  3
 I1W  Var_113   H89  C41  C39  N38    60.59  30.0  3
 I1W  Var_114   H88  C41  C39  N38   179.97  30.0  3
 I1W  Var_115   H92  C42  C39  N38    54.52  30.0  3
 I1W  Var_116   H91  C42  C39  N38   173.57  30.0  3
 I1W  Var_117   H90  C42  C39  N38   -66.64  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
 I1W  chir_01  C2   C3   C18  O1   positiv
 I1W  chir_02  C18  N26  C19  C2   negativ
 I1W  chir_03  C31  N36  C30  C32  positiv
 I1W  chir_04  C20  C19  C21  C24  positiv
 I1W  chir_05  C28  N29  C27  C49  positiv
 I1W  chir_06  C46  C45  C49  C1B  both
 I1W  chir_07  C49  C28  C46  C1B  both

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
 I1W  plan-1  C20  0.020
 I1W  plan-1  C22  0.020
 I1W  plan-1  N23  0.020
 I1W  plan-1  C24  0.020
 I1W  plan-1  O25  0.020
 I1W  plan-1  H69  0.020
 I1W  plan-2  C18  0.020
 I1W  plan-2  N26  0.020
 I1W  plan-2  C27  0.020
 I1W  plan-2  C28  0.020
 I1W  plan-2  O50  0.020
 I1W  plan-2  H70  0.020
 I1W  plan-3  C2   0.020
 I1W  plan-3  C3   0.020
 I1W  plan-3  C5   0.020
 I1W  plan-3  C6   0.020
 I1W  plan-3  C8   0.020
 I1W  plan-3  C9   0.020
 I1W  plan-3  C10  0.020
 I1W  plan-3  N4   0.020
 I1W  plan-3  C7   0.020
 I1W  plan-3  S11  0.020
 I1W  plan-3  H53  0.020
 I1W  plan-3  H55  0.020
 I1W  plan-3  H56  0.020
 I1W  plan-3  H54  0.020
 I1W  plan-4  C31  0.020
 I1W  plan-4  C39  0.020
 I1W  plan-4  N36  0.020
 I1W  plan-4  N38  0.020
 I1W  plan-4  O43  0.020
 I1W  plan-4  H82  0.020
 I1W  plan-4  H83  0.020
 I1W  plan-4  C37  0.020
 I1W  plan-5  C31  0.020
 I1W  plan-5  C28  0.020
 I1W  plan-5  N29  0.020
 I1W  plan-5  C30  0.020
 I1W  plan-5  O44  0.020
 I1W  plan-5  C45  0.020

