# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 20:37:20 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45
#
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
 I9G  I9G  "8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline"
  ligand  73  41  .  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_I9G
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
 I9G  C02  C  CH1    0  -0.027  23.3017  -80.2976   -9.3782
 I9G  C03  C  CH1    0  -0.003  22.3730  -81.4564   -9.7355
 I9G  C05  C  CH1    0   0.215  21.7762  -81.1836  -11.1185
 I9G  C07  C  CH1    0  -0.072  23.6683  -79.9420  -11.8140
 I9G  C08  C  CH1    0   0.032  24.3550  -80.1161  -10.4633
 I9G  C10  C  C      0   0.382  24.6989  -79.8391  -12.9649
 I9G  C14  C  CH2    0  -0.269  20.0664  -81.7653  -12.7078
 I9G  C15  C  CH2    0  -0.359  18.8803  -82.6996  -12.8926
 I9G  C17  C  CH2    0  -0.337  20.0998  -84.4593  -11.8438
 I9G  C18  C  CH2    0  -0.298  21.2931  -83.5374  -11.6393
 I9G  C19  C  CR6    0   0.582  19.5513  -84.6931  -14.2100
 I9G  C23  C  CR56   0   0.262  19.2874  -85.1901  -16.5222
 I9G  C24  C  CR56   0  -0.319  18.9267  -84.3941  -15.4371
 I9G  C26  C  CR56   0  -0.060  17.7279  -83.7739  -17.5118
 I9G  C27  C  CR56   0   0.105  18.6121  -84.8217  -17.7412
 I9G  C28  C  CR66   0   0.194  18.7299  -85.2935  -19.0661
 I9G  C29  C  CR66   0  -0.058  17.9163  -84.7151  -20.0327
 I9G  C30  C  C      0  -0.496  18.0831  -85.0500  -21.4956
 I9G  C31  C  C      0  -0.441  18.8224  -86.3565  -21.7343
 I9G  C32  C  C      0  -0.442  20.0814  -86.4103  -20.8912
 I9G  C33  C  C      0  -0.509  19.7318  -86.3608  -19.4126
 I9G  C34  C  CR6    0   0.425  17.0096  -83.6930  -19.6407
 I9G  C37  C  CH2    0  -0.345  15.0433  -83.9130  -21.0338
 I9G  C38  C  CH2    0  -0.181  14.4372  -83.2879  -22.2742
 I9G  C40  C  CH2    0  -0.186  15.1304  -81.1751  -21.5926
 I9G  C41  C  CH2    0  -0.313  15.7473  -81.7419  -20.3272
 I9G  N13  N  NT     0  -0.467  20.8354  -82.1622  -11.5441
 I9G  N16  N  NT     0  -0.487  19.3482  -84.0697  -13.0321
 I9G  N20  N  N      0  -0.369  20.4070  -85.7319  -14.1978
 I9G  N21  N  N      0  -0.067  20.6695  -86.4460  -15.2492
 I9G  N22  N  N      0  -0.340  20.1539  -86.2072  -16.4066
 I9G  N35  N  N      0  -0.459  16.9408  -83.2189  -18.4080
 I9G  N36  N  NT     0  -0.506  16.1806  -83.1055  -20.5937
 I9G  O01  O  OH1    0  -0.675  23.9619  -80.5374   -8.1495
 I9G  O04  O  OH1    0  -0.666  21.3187  -81.5911   -8.8161
 I9G  O06  O  O2     0  -0.512  22.8354  -81.0585  -12.0532
 I9G  O09  O  OH1    0  -0.671  25.1570  -78.9854  -10.2266
 I9G  O11  O  O      0  -0.601  25.3560  -80.8704  -13.1957
 I9G  O12  O  OC    -1  -0.598  24.7808  -78.7384  -13.5394
 I9G  O39  O  O2     0  -0.478  14.0454  -81.9546  -22.0426
 I9G  S25  S  S2     0   0.207  17.7285  -83.2123  -15.8605
 I9G  H1   H  HCH1   0   0.216  22.7022  -79.3771   -9.3217
 I9G  H2   H  HCH1   0   0.212  22.9820  -82.3721   -9.7762
 I9G  H3   H  HCH1   0   0.218  21.2282  -80.2271  -11.0664
 I9G  H4   H  HCH1   0   0.187  23.0611  -79.0232  -11.7823
 I9G  H5   H  HCH1   0   0.195  24.9644  -81.0322  -10.5108
 I9G  H6   H  HCH2   0   0.215  20.6594  -81.7649  -13.6346
 I9G  H7   H  HCH2   0   0.251  19.6921  -80.7501  -12.5586
 I9G  H8   H  HCH2   0   0.273  18.2902  -82.3695  -13.7405
 I9G  H9   H  HCH2   0   0.265  18.2294  -82.6536  -12.0171
 I9G  H10  H  HCH2   0   0.257  19.4239  -84.3750  -10.9898
 I9G  H11  H  HCH2   0   0.280  20.4241  -85.4912  -11.9197
 I9G  H12  H  HCH2   0   0.256  21.7863  -83.8327  -10.7130
 I9G  H13  H  HCH2   0   0.218  22.0114  -83.6921  -12.4572
 I9G  H14  H  H      0   0.250  18.6350  -84.2272  -21.9633
 I9G  H15  H  H      0   0.258  17.1269  -85.0868  -22.0130
 I9G  H16  H  H      0   0.225  18.1735  -87.2011  -21.4819
 I9G  H17  H  H      0   0.240  19.0576  -86.4485  -22.7960
 I9G  H18  H  H      0   0.240  20.6531  -87.3174  -21.0942
 I9G  H19  H  H      0   0.226  20.7297  -85.5667  -21.1466
 I9G  H20  H  H      0   0.256  19.3155  -87.3245  -19.0995
 I9G  H21  H  H      0   0.264  20.6310  -86.2269  -18.8137
 I9G  H24  H  HCH2   0   0.239  13.5467  -83.8431  -22.5726
 I9G  H25  H  HCH2   0   0.205  15.1639  -83.3433  -23.0975
 I9G  H26  H  HCH2   0   0.202  15.9028  -81.1005  -22.3714
 I9G  H27  H  HCH2   0   0.239  14.7508  -80.1706  -21.3996
 I9G  H28  H  HCH2   0   0.253  16.6068  -81.1316  -20.0470
 I9G  H29  H  HCH2   0   0.219  15.0234  -81.6897  -19.5033
 I9G  H31  H  HOH1   0   0.458  23.5047  -80.0668   -7.4475
 I9G  H32  H  HOH1   0   0.447  21.6942  -81.8155   -7.9588
 I9G  H33  H  HOH1   0   0.444  25.5460  -79.0823   -9.3511
 I9G  H22  H  HCH2   0   0.238  14.2878  -83.9749  -20.2368
 I9G  H23  H  HCH2   0   0.262  15.3516  -84.9336  -21.2565

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
 I9G  C38  O39  single    1.409  0.020  1.409
 I9G  C38  C37  single    1.516  0.020  1.516
 I9G  O39  C40  single    1.410  0.020  1.410
 I9G  C31  C30  single    1.520  0.020  1.520
 I9G  C31  C32  single    1.516  0.020  1.516
 I9G  C30  C29  single    1.510  0.020  1.510
 I9G  C40  C41  single    1.517  0.020  1.517
 I9G  C37  N36  single    1.463  0.020  1.463
 I9G  C32  C33  single    1.520  0.020  1.520
 I9G  N36  C41  single    1.455  0.020  1.455
 I9G  N36  C34  single    1.393  0.020  1.393
 I9G  C29  C34  aromatic  1.421  0.020  1.421
 I9G  C29  C28  aromatic  1.390  0.020  1.390
 I9G  C34  N35  aromatic  1.323  0.020  1.323
 I9G  C33  C28  single    1.504  0.020  1.504
 I9G  C28  C27  aromatic  1.411  0.020  1.411
 I9G  N35  C26  aromatic  1.316  0.020  1.316
 I9G  C27  C26  aromatic  1.390  0.020  1.390
 I9G  C27  C23  aromatic  1.441  0.020  1.441
 I9G  C26  S25  aromatic  1.744  0.020  1.744
 I9G  C23  N22  aromatic  1.341  0.020  1.341
 I9G  C23  C24  aromatic  1.393  0.020  1.393
 I9G  N22  N21  aromatic  1.289  0.020  1.289
 I9G  S25  C24  aromatic  1.735  0.020  1.735
 I9G  N21  N20  aromatic  1.298  0.020  1.298
 I9G  C24  C19  aromatic  1.409  0.020  1.409
 I9G  N20  C19  aromatic  1.346  0.020  1.346
 I9G  C19  N16  single    1.348  0.020  1.348
 I9G  O11  C10  deloc     1.244  0.020  1.244
 I9G  O12  C10  deloc     1.244  0.020  1.244
 I9G  C10  C07  single    1.548  0.020  1.548
 I9G  N16  C15  single    1.454  0.020  1.454
 I9G  N16  C17  single    1.459  0.020  1.459
 I9G  C15  C14  single    1.521  0.020  1.521
 I9G  C14  N13  single    1.450  0.020  1.450
 I9G  O06  C07  single    1.413  0.020  1.413
 I9G  O06  C05  single    1.418  0.020  1.418
 I9G  C07  C08  single    1.525  0.020  1.525
 I9G  C17  C18  single    1.522  0.020  1.522
 I9G  C18  N13  single    1.453  0.020  1.453
 I9G  N13  C05  single    1.423  0.020  1.423
 I9G  C05  C03  single    1.531  0.020  1.531
 I9G  C08  O09  single    1.406  0.020  1.406
 I9G  C08  C02  single    1.523  0.020  1.523
 I9G  C03  C02  single    1.527  0.020  1.527
 I9G  C03  O04  single    1.405  0.020  1.405
 I9G  C02  O01  single    1.415  0.020  1.415
 I9G  C02  H1   single    0.970  0.020  1.090
 I9G  C03  H2   single    0.970  0.020  1.090
 I9G  C05  H3   single    0.970  0.020  1.090
 I9G  C07  H4   single    0.970  0.020  1.090
 I9G  C08  H5   single    0.970  0.020  1.090
 I9G  C14  H6   single    0.970  0.020  1.090
 I9G  C14  H7   single    0.970  0.020  1.090
 I9G  C15  H8   single    0.970  0.020  1.090
 I9G  C15  H9   single    0.970  0.020  1.090
 I9G  C17  H10  single    0.970  0.020  1.090
 I9G  C17  H11  single    0.970  0.020  1.090
 I9G  C18  H12  single    0.970  0.020  1.090
 I9G  C18  H13  single    0.970  0.020  1.090
 I9G  C30  H14  single    0.970  0.020  1.090
 I9G  C30  H15  single    0.970  0.020  1.090
 I9G  C31  H16  single    0.970  0.020  1.090
 I9G  C31  H17  single    0.970  0.020  1.090
 I9G  C32  H18  single    0.970  0.020  1.090
 I9G  C32  H19  single    0.970  0.020  1.090
 I9G  C33  H20  single    0.970  0.020  1.090
 I9G  C33  H21  single    0.970  0.020  1.090
 I9G  C37  H22  single    0.970  0.020  1.090
 I9G  C37  H23  single    0.970  0.020  1.090
 I9G  C38  H24  single    0.970  0.020  1.090
 I9G  C38  H25  single    0.970  0.020  1.090
 I9G  C40  H26  single    0.970  0.020  1.090
 I9G  C40  H27  single    0.970  0.020  1.090
 I9G  C41  H28  single    0.970  0.020  1.090
 I9G  C41  H29  single    0.970  0.020  1.090
 I9G  O01  H31  single    0.850  0.020  0.980
 I9G  O04  H32  single    0.850  0.020  0.980
 I9G  O09  H33  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
 I9G  H1   C02  O01  110.57  3.000
 I9G  H1   C02  C08  108.29  3.000
 I9G  O01  C02  C08  108.43  3.000
 I9G  H1   C02  C03  108.39  3.000
 I9G  O01  C02  C03  110.99  3.000
 I9G  C08  C02  C03  110.13  3.000
 I9G  H2   C03  O04  111.08  3.000
 I9G  H2   C03  C05  109.31  3.000
 I9G  O04  C03  C05  108.40  3.000
 I9G  H2   C03  C02  107.66  3.000
 I9G  O04  C03  C02  112.08  3.000
 I9G  C05  C03  C02  108.25  3.000
 I9G  H3   C05  O06  109.00  3.000
 I9G  H3   C05  N13  106.37  3.000
 I9G  O06  C05  N13  110.94  3.000
 I9G  H3   C05  C03  107.79  3.000
 I9G  N13  C05  C03  113.92  3.000
 I9G  O06  C05  C03  108.67  3.000
 I9G  H4   C07  O06  109.80  3.000
 I9G  H4   C07  C10  109.44  3.000
 I9G  O06  C07  C10  108.60  3.000
 I9G  H4   C07  C08  108.53  3.000
 I9G  O06  C07  C08  108.96  3.000
 I9G  C10  C07  C08  111.48  3.000
 I9G  H5   C08  O09  111.13  3.000
 I9G  H5   C08  C07  107.81  3.000
 I9G  O09  C08  C07  108.30  3.000
 I9G  H5   C08  C02  108.32  3.000
 I9G  O09  C08  C02  111.73  3.000
 I9G  C07  C08  C02  109.46  3.000
 I9G  O12  C10  O11  127.78  3.000
 I9G  O12  C10  C07  116.47  3.000
 I9G  O11  C10  C07  115.74  3.000
 I9G  H7   C14  H6   107.42  3.000
 I9G  H7   C14  N13  109.05  3.000
 I9G  H6   C14  N13  112.97  3.000
 I9G  H7   C14  C15  108.68  3.000
 I9G  H6   C14  C15  108.56  3.000
 I9G  N13  C14  C15  110.05  3.000
 I9G  H9   C15  H8   106.84  3.000
 I9G  H9   C15  N16  107.97  3.000
 I9G  H8   C15  N16  112.75  3.000
 I9G  H9   C15  C14  109.97  3.000
 I9G  H8   C15  C14  109.40  3.000
 I9G  N16  C15  C14  109.84  3.000
 I9G  H11  C17  H10  108.26  3.000
 I9G  H11  C17  N16  110.56  3.000
 I9G  H10  C17  N16  107.30  3.000
 I9G  H11  C17  C18  110.57  3.000
 I9G  H10  C17  C18  109.47  3.000
 I9G  N16  C17  C18  110.59  3.000
 I9G  H13  C18  H12  107.37  3.000
 I9G  H13  C18  N13  112.81  3.000
 I9G  H12  C18  N13  110.07  3.000
 I9G  H13  C18  C17  109.09  3.000
 I9G  H12  C18  C17  107.75  3.000
 I9G  N13  C18  C17  109.59  3.000
 I9G  N20  C19  N16  116.41  3.000
 I9G  N16  C19  C24  126.59  3.000
 I9G  N20  C19  C24  116.97  3.000
 I9G  N22  C23  C27  124.71  3.000
 I9G  N22  C23  C24  122.23  3.000
 I9G  C27  C23  C24  113.04  3.000
 I9G  S25  C24  C23  112.20  3.000
 I9G  S25  C24  C19  131.53  3.000
 I9G  C23  C24  C19  116.25  3.000
 I9G  S25  C26  N35  120.62  3.000
 I9G  S25  C26  C27  113.50  3.000
 I9G  N35  C26  C27  125.88  3.000
 I9G  C28  C27  C26  117.39  3.000
 I9G  C26  C27  C23  110.56  3.000
 I9G  C28  C27  C23  132.01  3.000
 I9G  C33  C28  C29  121.67  3.000
 I9G  C33  C28  C27  120.60  3.000
 I9G  C29  C28  C27  117.71  3.000
 I9G  C34  C29  C30  119.80  3.000
 I9G  C34  C29  C28  118.75  3.000
 I9G  C30  C29  C28  121.13  3.000
 I9G  H15  C30  H14  105.38  3.000
 I9G  H15  C30  C31  108.89  3.000
 I9G  H14  C30  C31  109.48  3.000
 I9G  H15  C30  C29  111.79  3.000
 I9G  H14  C30  C29  107.62  3.000
 I9G  C31  C30  C29  113.36  3.000
 I9G  H17  C31  H16  106.68  3.000
 I9G  H17  C31  C32  111.03  3.000
 I9G  H16  C31  C32  109.67  3.000
 I9G  H17  C31  C30  109.27  3.000
 I9G  H16  C31  C30  109.80  3.000
 I9G  C32  C31  C30  110.31  3.000
 I9G  H19  C32  H18  106.68  3.000
 I9G  H19  C32  C33  109.77  3.000
 I9G  H18  C32  C33  109.18  3.000
 I9G  H19  C32  C31  109.56  3.000
 I9G  H18  C32  C31  111.16  3.000
 I9G  C33  C32  C31  110.41  3.000
 I9G  H21  C33  H20  105.36  3.000
 I9G  H21  C33  C32  110.43  3.000
 I9G  H20  C33  C32  109.68  3.000
 I9G  H21  C33  C28  109.64  3.000
 I9G  H20  C33  C28  107.78  3.000
 I9G  C32  C33  C28  113.60  3.000
 I9G  N36  C34  N35  117.10  3.000
 I9G  N35  C34  C29  123.22  3.000
 I9G  N36  C34  C29  119.62  3.000
 I9G  H23  C37  H22  106.85  3.000
 I9G  H23  C37  N36  111.02  3.000
 I9G  H22  C37  N36  110.31  3.000
 I9G  H23  C37  C38  109.41  3.000
 I9G  H22  C37  C38  109.97  3.000
 I9G  N36  C37  C38  109.24  3.000
 I9G  H25  C38  H24  108.00  3.000
 I9G  H25  C38  O39  110.77  3.000
 I9G  H24  C38  O39  107.44  3.000
 I9G  H25  C38  C37  109.13  3.000
 I9G  H24  C38  C37  109.90  3.000
 I9G  O39  C38  C37  111.54  3.000
 I9G  H27  C40  H26  107.89  3.000
 I9G  H27  C40  O39  107.32  3.000
 I9G  H26  C40  O39  110.61  3.000
 I9G  H27  C40  C41  109.75  3.000
 I9G  H26  C40  C41  109.30  3.000
 I9G  O39  C40  C41  111.87  3.000
 I9G  H29  C41  H28  107.47  3.000
 I9G  H29  C41  N36  112.22  3.000
 I9G  H28  C41  N36  109.67  3.000
 I9G  H29  C41  C40  109.88  3.000
 I9G  H28  C41  C40  109.00  3.000
 I9G  N36  C41  C40  108.56  3.000
 I9G  C18  N13  C14  111.94  3.000
 I9G  C18  N13  C05  117.55  3.000
 I9G  C14  N13  C05  113.73  3.000
 I9G  C19  N16  C17  120.70  3.000
 I9G  C17  N16  C15  109.82  3.000
 I9G  C19  N16  C15  124.60  3.000
 I9G  N21  N20  C19  123.09  3.000
 I9G  N22  N21  N20  122.99  3.000
 I9G  N21  N22  C23  118.44  3.000
 I9G  C34  N35  C26  116.91  3.000
 I9G  C41  N36  C37  109.93  3.000
 I9G  C41  N36  C34  116.56  3.000
 I9G  C37  N36  C34  115.83  3.000
 I9G  H31  O01  C02  109.23  3.000
 I9G  H32  O04  C03  108.20  3.000
 I9G  C07  O06  C05  113.47  3.000
 I9G  H33  O09  C08  107.60  3.000
 I9G  C40  O39  C38  111.21  3.000
 I9G  C26  S25  C24   90.68  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
 I9G  CONST_01  C27  C23  C24  C19   180.00   0.0  0
 I9G  CONST_02  N22  C23  C24  C19     0.00   0.0  0
 I9G  CONST_03  C26  S25  C24  C19   180.00   0.0  0
 I9G  CONST_04  N22  N21  N20  C19     0.00   0.0  0
 I9G  CONST_05  C29  C28  C27  C23   180.00   0.0  0
 I9G  CONST_06  N35  C26  C27  C23   180.00   0.0  0
 I9G  CONST_07  S25  C26  C27  C23     0.00   0.0  0
 I9G  CONST_08  N20  N21  N22  C23     0.00   0.0  0
 I9G  CONST_09  C26  S25  C24  C23     0.00   0.0  0
 I9G  CONST_10  N20  C19  C24  C23     0.00   0.0  0
 I9G  CONST_11  C28  C27  C23  C24   180.00   0.0  0
 I9G  CONST_12  C26  C27  C23  C24     0.00   0.0  0
 I9G  CONST_13  N21  N22  C23  C24     0.00   0.0  0
 I9G  CONST_14  N35  C26  S25  C24   180.00   0.0  0
 I9G  CONST_15  C27  C26  S25  C24     0.00   0.0  0
 I9G  CONST_16  N21  N20  C19  C24     0.00   0.0  0
 I9G  CONST_17  C29  C34  N35  C26     0.00   0.0  0
 I9G  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 I9G  CONST_19  N22  C23  C27  C26   180.00   0.0  0
 I9G  CONST_20  C34  C29  C28  C27     0.00   0.0  0
 I9G  CONST_21  C34  N35  C26  C27     0.00   0.0  0
 I9G  CONST_22  N21  N22  C23  C27   180.00   0.0  0
 I9G  CONST_23  S25  C24  C23  C27     0.00   0.0  0
 I9G  CONST_24  N35  C34  C29  C28     0.00   0.0  0
 I9G  CONST_25  N35  C26  C27  C28     0.00   0.0  0
 I9G  CONST_26  S25  C26  C27  C28   180.00   0.0  0
 I9G  CONST_27  N22  C23  C27  C28     0.00   0.0  0
 I9G  CONST_28  S25  C26  N35  C34   180.00   0.0  0
 I9G  CONST_29  S25  C24  C19  N20   180.00   0.0  0
 I9G  CONST_30  S25  C24  C23  N22   180.00   0.0  0
 I9G  CONST_31  N16  C19  C24  C23   180.00   0.0  0
 I9G  CONST_32  N36  C34  N35  C26   180.00   0.0  0
 I9G  CONST_33  N36  C34  C29  C28   180.00   0.0  0
 I9G  CONST_34  N36  C34  C29  C30     0.00   0.0  0
 I9G  CONST_35  S25  C24  C19  N16     0.00   0.0  0
 I9G  CONST_36  N21  N20  C19  N16   180.00   0.0  0
 I9G  Var_01    C15  C14  N13  C05  -166.59  30.0  1
 I9G  Var_02    C17  C18  N13  C05   169.18  30.0  1
 I9G  Var_03    C19  N16  C15  C14   -95.92  30.0  1
 I9G  Var_04    C17  N16  C15  C14    59.31  30.0  1
 I9G  Var_05    C17  C18  N13  C14   -56.44  30.0  1
 I9G  Var_06    C24  C19  N16  C15   -25.32  30.0  1
 I9G  Var_07    N20  C19  N16  C15   156.90  30.0  1
 I9G  Var_08    C18  C17  N16  C15   -59.23  30.0  1
 I9G  Var_09    C18  N13  C14  C15    57.21  30.0  1
 I9G  Var_10    C24  C19  N16  C17  -178.04  30.0  1
 I9G  Var_11    N20  C19  N16  C17     4.18  30.0  1
 I9G  Var_12    C19  N16  C17  C18    97.13  30.0  1
 I9G  Var_13    C32  C33  C28  C27  -159.62  30.0  1
 I9G  Var_14    C31  C30  C29  C28    20.04  30.0  1
 I9G  Var_15    C31  C32  C33  C28   -46.64  30.0  1
 I9G  Var_16    C32  C31  C30  C29   -47.95  30.0  1
 I9G  Var_17    C37  N36  C34  C29    75.24  30.0  3
 I9G  Var_18    C41  N36  C34  C29  -153.05  30.0  3
 I9G  Var_19    C32  C33  C28  C29    18.74  30.0  1
 I9G  Var_20    C33  C32  C31  C30    61.93  30.0  1
 I9G  Var_21    C34  C29  C30  C31  -166.48  30.0  1
 I9G  Var_22    C38  C37  N36  C34  -167.08  30.0  1
 I9G  Var_23    C40  C41  N36  C34   167.40  30.0  1
 I9G  Var_24    C40  O39  C38  C37    56.88  30.0  1
 I9G  Var_25    C40  C41  N36  C37   -58.23  30.0  1
 I9G  Var_26    N35  C34  N36  C37  -107.39  30.0  2
 I9G  Var_27    C41  C40  O39  C38   -57.55  30.0  1
 I9G  Var_28    C41  N36  C37  C38    58.18  30.0  1
 I9G  Var_29    N35  C34  N36  C41    24.32  30.0  2
 I9G  Var_30    N16  C15  C14  N13   -58.04  30.0  1
 I9G  Var_31    N16  C17  C18  N13    57.05  30.0  1
 I9G  Var_32    O39  C38  C37  N36   -57.13  30.0  1
 I9G  Var_33    O39  C40  C41  N36    58.02  30.0  1
 I9G  Var_34    H6   C14  N13  C05    71.91  30.0  1
 I9G  Var_35    H7   C14  N13  C05   -47.46  30.0  1
 I9G  Var_36    H12  C18  N13  C05    50.84  30.0  1
 I9G  Var_37    H13  C18  N13  C05   -69.06  30.0  1
 I9G  Var_38    H12  C18  N13  C14  -174.77  30.0  1
 I9G  Var_39    H13  C18  N13  C14    65.33  30.0  1
 I9G  Var_40    H10  C17  N16  C15    60.11  30.0  1
 I9G  Var_41    H11  C17  N16  C15   177.96  30.0  1
 I9G  Var_42    H8   C15  N16  C17  -178.39  30.0  1
 I9G  Var_43    H9   C15  N16  C17   -60.60  30.0  1
 I9G  Var_44    H6   C14  N13  C18   -64.30  30.0  1
 I9G  Var_45    H7   C14  N13  C18   176.34  30.0  1
 I9G  Var_46    H8   C15  N16  C19    26.37  30.0  1
 I9G  Var_47    H9   C15  N16  C19   144.16  30.0  1
 I9G  Var_48    H10  C17  N16  C19  -143.53  30.0  1
 I9G  Var_49    H11  C17  N16  C19   -25.68  30.0  1
 I9G  Var_50    H20  C33  C28  C27    78.65  30.0  1
 I9G  Var_51    H21  C33  C28  C27   -35.54  30.0  1
 I9G  Var_52    H14  C30  C29  C28  -101.18  30.0  1
 I9G  Var_53    H15  C30  C29  C28   143.57  30.0  1
 I9G  Var_54    H18  C32  C33  C28  -169.13  30.0  1
 I9G  Var_55    H19  C32  C33  C28    74.25  30.0  1
 I9G  Var_56    H16  C31  C30  C29    73.04  30.0  1
 I9G  Var_57    H17  C31  C30  C29  -170.28  30.0  1
 I9G  Var_58    H20  C33  C28  C29  -102.99  30.0  1
 I9G  Var_59    H21  C33  C28  C29   142.82  30.0  1
 I9G  Var_60    H18  C32  C31  C30  -176.74  30.0  1
 I9G  Var_61    H19  C32  C31  C30   -59.08  30.0  1
 I9G  Var_62    H20  C33  C32  C31    74.03  30.0  1
 I9G  Var_63    H21  C33  C32  C31  -170.29  30.0  1
 I9G  Var_64    H14  C30  C31  C32    72.22  30.0  1
 I9G  Var_65    H15  C30  C31  C32  -173.05  30.0  1
 I9G  Var_66    H16  C31  C32  C33   -59.12  30.0  1
 I9G  Var_67    H17  C31  C32  C33  -176.78  30.0  1
 I9G  Var_68    H22  C37  N36  C34    71.93  30.0  1
 I9G  Var_69    H23  C37  N36  C34   -46.34  30.0  1
 I9G  Var_70    H28  C41  N36  C34    48.40  30.0  1
 I9G  Var_71    H29  C41  N36  C34   -70.97  30.0  1
 I9G  Var_72    H14  C30  C29  C34    72.30  30.0  1
 I9G  Var_73    H15  C30  C29  C34   -42.95  30.0  1
 I9G  Var_74    H28  C41  N36  C37  -177.22  30.0  1
 I9G  Var_75    H29  C41  N36  C37    63.41  30.0  1
 I9G  Var_76    H26  C40  O39  C38    64.55  30.0  1
 I9G  Var_77    H27  C40  O39  C38  -177.99  30.0  1
 I9G  Var_78    H24  C38  O39  C40   177.38  30.0  1
 I9G  Var_79    H25  C38  O39  C40   -64.88  30.0  1
 I9G  Var_80    H22  C37  N36  C41   -62.81  30.0  1
 I9G  Var_81    H23  C37  N36  C41   178.92  30.0  1
 I9G  Var_82    H8   C15  C14  N13   177.70  30.0  1
 I9G  Var_83    H9   C15  C14  N13    60.65  30.0  1
 I9G  Var_84    H10  C17  C18  N13   -60.96  30.0  1
 I9G  Var_85    H11  C17  C18  N13   179.85  30.0  1
 I9G  Var_86    H6   C14  C15  N16    66.06  30.0  1
 I9G  Var_87    H7   C14  C15  N16  -177.40  30.0  1
 I9G  Var_88    H12  C18  C17  N16   176.82  30.0  1
 I9G  Var_89    H13  C18  C17  N16   -66.92  30.0  1
 I9G  Var_90    H24  C38  C37  N36  -176.17  30.0  1
 I9G  Var_91    H25  C38  C37  N36    65.58  30.0  1
 I9G  Var_92    H26  C40  C41  N36   -64.84  30.0  1
 I9G  Var_93    H27  C40  C41  N36   177.03  30.0  1
 I9G  Var_94    H22  C37  C38  O39    64.07  30.0  1
 I9G  Var_95    H23  C37  C38  O39  -178.85  30.0  1
 I9G  Var_96    H28  C41  C40  O39   177.43  30.0  1
 I9G  Var_97    H29  C41  C40  O39   -65.04  30.0  1

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
 I9G  chir_01  C02  C08  C03  O01  negativ
 I9G  chir_02  C03  O04  C02  C05  positiv
 I9G  chir_03  C05  O06  N13  C03  negativ
 I9G  chir_04  C07  O06  C08  C10  negativ
 I9G  chir_05  C08  O09  C07  C02  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
 I9G  plan-1  C07  0.020
 I9G  plan-1  C10  0.020
 I9G  plan-1  O11  0.020
 I9G  plan-1  O12  0.020
 I9G  plan-2  C19  0.020
 I9G  plan-2  C23  0.020
 I9G  plan-2  C24  0.020
 I9G  plan-2  C26  0.020
 I9G  plan-2  C27  0.020
 I9G  plan-2  C28  0.020
 I9G  plan-2  C29  0.020
 I9G  plan-2  C30  0.020
 I9G  plan-2  C33  0.020
 I9G  plan-2  C34  0.020
 I9G  plan-2  N16  0.020
 I9G  plan-2  N20  0.020
 I9G  plan-2  N21  0.020
 I9G  plan-2  N22  0.020
 I9G  plan-2  N35  0.020
 I9G  plan-2  N36  0.020
 I9G  plan-2  S25  0.020

