# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 00:24:04 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3ccccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C
#
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
 XGD  XGD  4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide  ligand  77  45  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XGD
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
 XGD  N1   N  NH1   0  -0.614  124.2126  126.4347  158.7666
 XGD  N3   N  N     0  -0.237  122.4696  127.0625  155.4783
 XGD  C4   C  CH2   0  -0.298  123.7919  125.4220  159.7038
 XGD  C5   C  C     0   0.494  124.2139  127.7485  159.0330
 XGD  C6   C  CR6   0  -0.054  124.5720  128.6160  157.8609
 XGD  C7   C  CR16  0  -0.283  125.6644  129.4687  157.9777
 XGD  C8   C  CR16  0  -0.237  126.0766  130.2426  156.9043
 XGD  C10  C  CR16  0  -0.273  124.2638  129.3800  155.5838
 XGD  C13  C  CR15  0  -0.143  120.8605  126.9533  156.9794
 XGD  C15  C  CR16  0  -0.237  123.7012  122.5071  163.2573
 XGD  C17  C  CR6   0  -0.313  120.8483  121.5125  159.9496
 XGD  C20  C  CR6   0   0.101  118.6460  123.9518  161.7957
 XGD  C21  C  CR16  0  -0.306  117.4740  124.6384  161.4768
 XGD  C22  C  CR16  0  -0.227  116.7200  125.2435  162.4700
 XGD  C24  C  CR6   0  -0.043  118.2830  124.4818  164.1300
 XGD  C26  C  CH3   0  -0.529  116.7553  123.4023  166.3564
 XGD  C28  C  CR16  0  -0.334  119.0462  123.8935  163.1286
 XGD  C    C  CR6   0   0.282  123.5820  121.3272  161.1765
 XGD  O    O  O     0  -0.467  123.9856  128.2288  160.1309
 XGD  C1   C  CR16  0  -0.332  124.1289  122.4294  160.5332
 XGD  C11  C  CR6   0   0.362  123.8642  128.6027  156.6614
 XGD  C12  C  CR15  0  -0.148  121.3028  126.4993  155.7318
 XGD  C14  C  CR16  0  -0.314  124.2288  123.6160  162.6081
 XGD  C16  C  CR16  0  -0.284  123.3793  121.3566  162.5526
 XGD  C18  C  CR16  0  -0.280  120.0331  122.0704  160.9210
 XGD  C19  C  CR6   0   0.076  119.4719  123.3307  160.7428
 XGD  C2   C  CR6   0   0.128  124.4577  123.5833  161.2365
 XGD  C23  C  CR16  0  -0.265  117.1162  125.1635  163.7967
 XGD  C25  C  C     0   0.507  118.8184  124.4956  165.5287
 XGD  C27  C  CH3   0  -0.523  118.4047  124.3378  167.8992
 XGD  C29  C  CR16  0  -0.281  119.7406  124.0000  159.5514
 XGD  C3   C  CH2   0  -0.518  124.9495  124.7821  160.4768
 XGD  C30  C  CR16  0  -0.367  120.5656  123.4598  158.5800
 XGD  C31  C  CR6   0   0.454  121.1518  122.2119  158.7728
 XGD  C32  C  CH3   0  -0.449  122.4178  122.3637  156.7730
 XGD  C9   C  CR16  0  -0.254  125.3818  130.1889  155.7036
 XGD  N2   N  NR5   0  -0.212  122.6988  127.8127  156.5331
 XGD  N4   N  N     0  -0.242  121.7658  127.7855  157.4581
 XGD  N5   N  NT    0  -0.440  117.9757  124.1654  166.5265
 XGD  O1   O  OS    0  -0.640  121.4033  119.0567  159.0902
 XGD  O2   O  OS    0  -0.635  121.0633  119.4614  161.5353
 XGD  O3   O  O     0  -0.482  119.9759  124.8444  165.7254
 XGD  O4   O  O2    0  -0.461  122.0099  121.6427  157.9259
 XGD  S    S  S     0   1.370  121.5586  119.9154  160.2482
 XGD  H1   H  HNH1  0   0.408  124.5095  126.1232  157.8552
 XGD  H2   H  HCH2  0   0.255  123.0708  125.8558  160.3966
 XGD  H3   H  HCH2  0   0.267  123.2621  124.6560  159.1355
 XGD  H4   H  HCR6  0   0.273  126.2147  129.5017  158.9090
 XGD  H5   H  HCR6  0   0.270  126.9407  130.8855  157.0044
 XGD  H6   H  HCR6  0   0.283  123.6944  129.3611  154.6643
 XGD  H7   H  HCR5  0   0.293  119.9564  126.7249  157.5197
 XGD  H8   H  HCR6  0   0.259  123.5404  122.5369  164.3272
 XGD  H9   H  HCR6  0   0.260  117.1426  124.6915  160.4471
 XGD  H10  H  HCR6  0   0.262  115.8157  125.7773  162.2091
 XGD  H11  H  HCH3  0   0.253  116.7954  122.5103  166.9845
 XGD  H12  H  HCH3  0   0.244  115.8788  123.9834  166.6481
 XGD  H13  H  HCH3  0   0.263  116.6296  123.0750  165.3295
 XGD  H14  H  HCR6  0   0.260  119.9750  123.3996  163.3895
 XGD  H15  H  HNC1  0   0.417  123.6626  120.1318  159.5112
 XGD  H16  H  HCR6  0   0.269  124.2853  122.3960  159.4600
 XGD  H17  H  HCR5  0   0.287  120.8405  125.8136  155.0411
 XGD  H18  H  HCR6  0   0.253  124.4648  124.5100  163.1723
 XGD  H19  H  HCR6  0   0.269  122.9806  120.4945  163.0685
 XGD  H20  H  HCR6  0   0.284  119.8257  121.5152  161.8260
 XGD  H21  H  HCR6  0   0.268  116.5240  125.6446  164.5650
 XGD  H22  H  HCH3  0   0.246  117.5295  124.5211  168.5210
 XGD  H23  H  HCH3  0   0.239  118.9142  123.4491  168.2799
 XGD  H24  H  HCH3  0   0.252  119.0738  125.1883  167.9922
 XGD  H25  H  HCR6  0   0.276  119.3240  124.9852  159.3811
 XGD  H26  H  HCH2  0   0.253  125.7265  124.4829  159.7689
 XGD  H27  H  HCH2  0   0.257  125.3932  125.5159  161.1522
 XGD  H28  H  HCR6  0   0.300  120.7598  124.0325  157.6838
 XGD  H29  H  HCH3  0   0.269  123.1445  121.7358  156.2657
 XGD  H30  H  HCH3  0   0.244  121.5793  122.5541  156.1001
 XGD  H31  H  HCH3  0   0.242  122.8893  123.3121  157.0402
 XGD  H32  H  HCR6  0   0.273  125.6969  130.7922  154.8630
 XGD  N    N  NC1   0  -0.800  123.1993  120.1921  160.4131

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
 XGD  C13  C12  aromatic  1.399  0.020  1.399
 XGD  C13  N4   aromatic  1.320  0.020  1.320
 XGD  C12  N3   aromatic  1.320  0.020  1.320
 XGD  N4   N2   aromatic  1.314  0.020  1.314
 XGD  C10  C9   aromatic  1.385  0.020  1.385
 XGD  C10  C11  aromatic  1.387  0.020  1.387
 XGD  N3   N2   aromatic  1.314  0.020  1.314
 XGD  N2   C11  single    1.414  0.020  1.414
 XGD  C9   C8   aromatic  1.388  0.020  1.388
 XGD  C11  C6   aromatic  1.393  0.020  1.393
 XGD  C32  O4   single    1.420  0.020  1.420
 XGD  C8   C7   aromatic  1.386  0.020  1.386
 XGD  C6   C7   aromatic  1.391  0.020  1.391
 XGD  C6   C5   single    1.502  0.020  1.502
 XGD  O4   C31  single    1.333  0.020  1.333
 XGD  N1   C5   single    1.341  0.020  1.341
 XGD  N1   C4   single    1.443  0.020  1.443
 XGD  C5   O    double    1.220  0.020  1.220
 XGD  C4   C3   single    1.532  0.020  1.532
 XGD  C30  C31  aromatic  1.392  0.020  1.392
 XGD  C30  C29  aromatic  1.384  0.020  1.384
 XGD  C31  C17  aromatic  1.402  0.020  1.402
 XGD  O1   S    double    1.450  0.020  1.450
 XGD  C3   C2   single    1.502  0.020  1.502
 XGD  N    S    single    1.672  0.020  1.672
 XGD  N    C    single    1.420  0.020  1.420
 XGD  C1   C2   aromatic  1.391  0.020  1.391
 XGD  C1   C    aromatic  1.388  0.020  1.388
 XGD  C29  C19  aromatic  1.393  0.020  1.393
 XGD  C17  S    single    1.773  0.020  1.773
 XGD  C17  C18  aromatic  1.385  0.020  1.385
 XGD  S    O2   double    1.452  0.020  1.452
 XGD  C2   C14  aromatic  1.391  0.020  1.391
 XGD  C    C16  aromatic  1.391  0.020  1.391
 XGD  C19  C18  aromatic  1.391  0.020  1.391
 XGD  C19  C20  single    1.475  0.020  1.475
 XGD  C14  C15  aromatic  1.389  0.020  1.389
 XGD  C16  C15  aromatic  1.387  0.020  1.387
 XGD  C21  C20  aromatic  1.395  0.020  1.395
 XGD  C21  C22  aromatic  1.386  0.020  1.386
 XGD  C20  C28  aromatic  1.393  0.020  1.393
 XGD  C22  C23  aromatic  1.387  0.020  1.387
 XGD  C28  C24  aromatic  1.390  0.020  1.390
 XGD  C23  C24  aromatic  1.392  0.020  1.392
 XGD  C24  C25  single    1.498  0.020  1.498
 XGD  C25  O3   double    1.225  0.020  1.225
 XGD  C25  N5   single    1.347  0.020  1.347
 XGD  C26  N5   single    1.449  0.020  1.449
 XGD  N5   C27  single    1.448  0.020  1.448
 XGD  N1   H1   single    0.860  0.020  1.020
 XGD  C4   H2   single    0.970  0.020  1.090
 XGD  C4   H3   single    0.970  0.020  1.090
 XGD  C7   H4   single    0.930  0.020  1.080
 XGD  C8   H5   single    0.930  0.020  1.080
 XGD  C10  H6   single    0.930  0.020  1.080
 XGD  C13  H7   single    0.930  0.020  1.080
 XGD  C15  H8   single    0.930  0.020  1.080
 XGD  C21  H9   single    0.930  0.020  1.080
 XGD  C22  H10  single    0.930  0.020  1.080
 XGD  C26  H11  single    0.970  0.020  1.090
 XGD  C26  H12  single    0.970  0.020  1.090
 XGD  C26  H13  single    0.970  0.020  1.090
 XGD  C28  H14  single    0.930  0.020  1.080
 XGD  N    H15  single    0.890  0.020  1.040
 XGD  C1   H16  single    0.930  0.020  1.080
 XGD  C12  H17  single    0.930  0.020  1.080
 XGD  C14  H18  single    0.930  0.020  1.080
 XGD  C16  H19  single    0.930  0.020  1.080
 XGD  C18  H20  single    0.930  0.020  1.080
 XGD  C23  H21  single    0.930  0.020  1.080
 XGD  C27  H22  single    0.970  0.020  1.090
 XGD  C27  H23  single    0.970  0.020  1.090
 XGD  C27  H24  single    0.970  0.020  1.090
 XGD  C29  H25  single    0.930  0.020  1.080
 XGD  C3   H26  single    0.970  0.020  1.090
 XGD  C3   H27  single    0.970  0.020  1.090
 XGD  C30  H28  single    0.930  0.020  1.080
 XGD  C32  H29  single    0.970  0.020  1.090
 XGD  C32  H30  single    0.970  0.020  1.090
 XGD  C32  H31  single    0.970  0.020  1.090
 XGD  C9   H32  single    0.930  0.020  1.080

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
 XGD  H1   N1   C5   118.84  3.000
 XGD  H1   N1   C4   117.15  3.000
 XGD  C5   N1   C4   124.00  3.000
 XGD  N2   N3   C12  104.09  3.000
 XGD  H3   C4   H2   106.81  3.000
 XGD  H3   C4   C3   109.67  3.000
 XGD  H2   C4   C3   110.21  3.000
 XGD  H3   C4   N1   107.22  3.000
 XGD  H2   C4   N1   109.05  3.000
 XGD  C3   C4   N1   113.62  3.000
 XGD  O    C5   C6   121.31  3.000
 XGD  O    C5   N1   124.37  3.000
 XGD  C6   C5   N1   114.29  3.000
 XGD  C11  C6   C7   118.51  3.000
 XGD  C7   C6   C5   118.43  3.000
 XGD  C11  C6   C5   123.06  3.000
 XGD  H4   C7   C8   119.88  3.000
 XGD  H4   C7   C6   119.36  3.000
 XGD  C8   C7   C6   120.73  3.000
 XGD  H5   C8   C9   120.19  3.000
 XGD  H5   C8   C7   119.85  3.000
 XGD  C9   C8   C7   119.96  3.000
 XGD  H6   C10  C9   120.57  3.000
 XGD  H6   C10  C11  119.92  3.000
 XGD  C9   C10  C11  119.50  3.000
 XGD  H7   C13  N4   121.83  3.000
 XGD  H7   C13  C12  130.04  3.000
 XGD  N4   C13  C12  108.13  3.000
 XGD  H8   C15  C16  119.38  3.000
 XGD  H8   C15  C14  119.76  3.000
 XGD  C16  C15  C14  120.85  3.000
 XGD  S    C17  C31  120.26  3.000
 XGD  S    C17  C18  118.71  3.000
 XGD  C31  C17  C18  120.99  3.000
 XGD  C19  C20  C28  120.30  3.000
 XGD  C28  C20  C21  118.73  3.000
 XGD  C19  C20  C21  120.95  3.000
 XGD  H9   C21  C22  119.56  3.000
 XGD  H9   C21  C20  119.90  3.000
 XGD  C22  C21  C20  120.53  3.000
 XGD  H10  C22  C23  119.86  3.000
 XGD  H10  C22  C21  119.82  3.000
 XGD  C23  C22  C21  120.32  3.000
 XGD  C25  C24  C23  121.26  3.000
 XGD  C25  C24  C28  118.72  3.000
 XGD  C23  C24  C28  119.68  3.000
 XGD  H13  C26  H12  108.69  3.000
 XGD  H13  C26  H11  107.59  3.000
 XGD  H12  C26  H11  108.10  3.000
 XGD  H13  C26  N5   111.56  3.000
 XGD  H12  C26  N5   111.38  3.000
 XGD  H11  C26  N5   109.38  3.000
 XGD  H14  C28  C24  119.35  3.000
 XGD  H14  C28  C20  119.71  3.000
 XGD  C24  C28  C20  120.93  3.000
 XGD  C16  C    C1   119.93  3.000
 XGD  C16  C    N    120.61  3.000
 XGD  C1   C    N    119.44  3.000
 XGD  H16  C1   C2   119.45  3.000
 XGD  H16  C1   C    119.38  3.000
 XGD  C2   C1   C    121.16  3.000
 XGD  N2   C11  C10  118.68  3.000
 XGD  N2   C11  C6   120.15  3.000
 XGD  C10  C11  C6   121.15  3.000
 XGD  H17  C12  C13  129.96  3.000
 XGD  H17  C12  N3   121.85  3.000
 XGD  C13  C12  N3   108.19  3.000
 XGD  H18  C14  C2   119.81  3.000
 XGD  H18  C14  C15  119.88  3.000
 XGD  C2   C14  C15  120.31  3.000
 XGD  H19  C16  C    120.59  3.000
 XGD  H19  C16  C15  120.31  3.000
 XGD  C    C16  C15  119.10  3.000
 XGD  H20  C18  C19  119.66  3.000
 XGD  H20  C18  C17  119.52  3.000
 XGD  C19  C18  C17  120.82  3.000
 XGD  C29  C19  C18  117.85  3.000
 XGD  C18  C19  C20  121.05  3.000
 XGD  C29  C19  C20  121.08  3.000
 XGD  C3   C2   C14  122.27  3.000
 XGD  C14  C2   C1   118.64  3.000
 XGD  C3   C2   C1   118.93  3.000
 XGD  H21  C23  C24  120.41  3.000
 XGD  H21  C23  C22  119.79  3.000
 XGD  C24  C23  C22  119.79  3.000
 XGD  O3   C25  N5   122.82  3.000
 XGD  N5   C25  C24  117.76  3.000
 XGD  O3   C25  C24  119.37  3.000
 XGD  H24  C27  H23  108.65  3.000
 XGD  H24  C27  H22  108.32  3.000
 XGD  H23  C27  H22  108.22  3.000
 XGD  H24  C27  N5   110.91  3.000
 XGD  H23  C27  N5   111.80  3.000
 XGD  H22  C27  N5   108.85  3.000
 XGD  H25  C29  C30  118.28  3.000
 XGD  H25  C29  C19  119.83  3.000
 XGD  C30  C29  C19  121.86  3.000
 XGD  H27  C3   H26  107.21  3.000
 XGD  H27  C3   C2   110.90  3.000
 XGD  H26  C3   C2   109.99  3.000
 XGD  H27  C3   C4   109.79  3.000
 XGD  H26  C3   C4   108.95  3.000
 XGD  C2   C3   C4   109.95  3.000
 XGD  H28  C30  C31  120.93  3.000
 XGD  H28  C30  C29  118.82  3.000
 XGD  C31  C30  C29  120.23  3.000
 XGD  O4   C31  C30  124.45  3.000
 XGD  C30  C31  C17  118.18  3.000
 XGD  O4   C31  C17  117.35  3.000
 XGD  H31  C32  H30  109.32  3.000
 XGD  H31  C32  H29  109.11  3.000
 XGD  H30  C32  H29  109.07  3.000
 XGD  H31  C32  O4   111.49  3.000
 XGD  H30  C32  O4   111.62  3.000
 XGD  H29  C32  O4   106.14  3.000
 XGD  H32  C9   C10  119.58  3.000
 XGD  H32  C9   C8   120.31  3.000
 XGD  C10  C9   C8   120.09  3.000
 XGD  N4   N2   C11  122.21  3.000
 XGD  C11  N2   N3   122.37  3.000
 XGD  N4   N2   N3   115.42  3.000
 XGD  N2   N4   C13  104.17  3.000
 XGD  C27  N5   C25  119.17  3.000
 XGD  C27  N5   C26  115.05  3.000
 XGD  C25  N5   C26  124.67  3.000
 XGD  C32  O4   C31  118.94  3.000
 XGD  O2   S    O1   119.09  3.000
 XGD  O2   S    N    107.40  3.000
 XGD  O1   S    N    106.37  3.000
 XGD  O2   S    C17  107.11  3.000
 XGD  N    S    C17  105.11  3.000
 XGD  O1   S    C17  110.86  3.000
 XGD  H15  N    S    110.50  3.000
 XGD  H15  N    C    113.69  3.000
 XGD  S    N    C    116.72  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
 XGD  CONST_01  N4   C13  C12  N3      0.00   0.0  0
 XGD  CONST_02  C13  N4   N2   N3      0.00   0.0  0
 XGD  CONST_05  C9   C10  C11  C6      0.00   0.0  0
 XGD  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 XGD  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 XGD  CONST_09  C10  C11  C6   C7      0.00   0.0  0
 XGD  CONST_10  N2   C11  C6   C7    180.00   0.0  0
 XGD  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 XGD  CONST_12  C11  C6   C7   C8      0.00   0.0  0
 XGD  CONST_14  N2   N3   C12  C13     0.00   0.0  0
 XGD  CONST_15  C11  N2   N4   C13   180.00   0.0  0
 XGD  CONST_16  C1   C2   C14  C15     0.00   0.0  0
 XGD  CONST_17  C1   C    C16  C15     0.00   0.0  0
 XGD  CONST_18  C29  C30  C31  C17     0.00   0.0  0
 XGD  CONST_19  C29  C19  C18  C17     0.00   0.0  0
 XGD  CONST_20  C20  C19  C18  C17   180.00   0.0  0
 XGD  CONST_21  C30  C29  C19  C20   180.00   0.0  0
 XGD  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 XGD  CONST_23  C23  C24  C28  C20     0.00   0.0  0
 XGD  CONST_26  C24  C28  C20  C21     0.00   0.0  0
 XGD  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 XGD  CONST_28  C19  C20  C21  C22   180.00   0.0  0
 XGD  CONST_29  C28  C20  C21  C22     0.00   0.0  0
 XGD  CONST_30  C28  C24  C23  C22     0.00   0.0  0
 XGD  CONST_31  C19  C20  C28  C24   180.00   0.0  0
 XGD  CONST_34  C14  C2   C1   C       0.00   0.0  0
 XGD  CONST_35  C14  C15  C16  C       0.00   0.0  0
 XGD  CONST_36  C12  N3   N2   C11   180.00   0.0  0
 XGD  CONST_37  N2   N4   C13  C12     0.00   0.0  0
 XGD  CONST_38  N4   N2   N3   C12     0.00   0.0  0
 XGD  CONST_39  C2   C1   C    C16     0.00   0.0  0
 XGD  CONST_40  C2   C14  C15  C16     0.00   0.0  0
 XGD  CONST_41  C30  C31  C17  C18     0.00   0.0  0
 XGD  CONST_42  C30  C29  C19  C18     0.00   0.0  0
 XGD  CONST_43  C31  C30  C29  C19     0.00   0.0  0
 XGD  CONST_44  C31  C17  C18  C19     0.00   0.0  0
 XGD  CONST_45  N2   C11  C10  C9    180.00   0.0  0
 XGD  CONST_46  C10  C11  C6   C5    180.00   0.0  0
 XGD  CONST_47  N2   C11  C6   C5      0.00   0.0  0
 XGD  CONST_48  C8   C7   C6   C5    180.00   0.0  0
 XGD  CONST_49  C3   C2   C14  C15   180.00   0.0  0
 XGD  CONST_50  N    C    C16  C15   180.00   0.0  0
 XGD  CONST_51  C25  C24  C28  C20   180.00   0.0  0
 XGD  CONST_52  C25  C24  C23  C22   180.00   0.0  0
 XGD  CONST_53  C2   C1   C    N     180.00   0.0  0
 XGD  CONST_54  C3   C2   C1   C     180.00   0.0  0
 XGD  CONST_55  O4   C31  C17  C18   180.00   0.0  0
 XGD  CONST_56  S    C17  C18  C19   180.00   0.0  0
 XGD  CONST_57  O4   C31  C30  C29   180.00   0.0  0
 XGD  CONST_58  S    C17  C31  C30   180.00   0.0  0
 XGD  CONST_59  H7   C13  C12  N3    180.00   0.0  0
 XGD  CONST_60  H6   C10  C11  C6    180.00   0.0  0
 XGD  CONST_61  H5   C8   C7   C6    180.00   0.0  0
 XGD  CONST_62  H32  C9   C8   C7    180.00   0.0  0
 XGD  CONST_63  H28  C30  C31  C17   180.00   0.0  0
 XGD  CONST_64  H25  C29  C19  C20     0.00   0.0  0
 XGD  CONST_65  H20  C18  C19  C20     0.00   0.0  0
 XGD  CONST_66  H10  C22  C21  C20   180.00   0.0  0
 XGD  CONST_67  H14  C28  C20  C21   180.00   0.0  0
 XGD  CONST_68  H21  C23  C22  C21   180.00   0.0  0
 XGD  CONST_69  H9   C21  C20  C28   180.00   0.0  0
 XGD  CONST_70  H8   C15  C16  C     180.00   0.0  0
 XGD  CONST_71  H18  C14  C2   C1    180.00   0.0  0
 XGD  CONST_72  H19  C16  C    C1    180.00   0.0  0
 XGD  CONST_73  H4   C7   C6   C11   180.00   0.0  0
 XGD  CONST_74  H16  C1   C2   C14   180.00   0.0  0
 XGD  CONST_75  H17  C12  N3   N2    180.00   0.0  0
 XGD  CONST_79  C6   C5   N1   C4    180.00   0.0  0
 XGD  CONST_81  C27  N5   C25  C24   180.00   0.0  0
 XGD  CONST_82  H1   N1   C5   C6      0.00   0.0  0
 XGD  CONST_83  O    C5   N1   C4      0.00   0.0  0
 XGD  CONST_85  O3   C25  N5   C27     0.00   0.0  0
 XGD  Var_01    C11  C6   C5   N1     57.95  30.0  2
 XGD  Var_02    C1   C2   C3   C4     72.14  30.0  2
 XGD  Var_03    C    N    S    C17    42.24  30.0  1
 XGD  Var_04    O3   C25  C24  C28    47.30  30.0  2
 XGD  Var_05    C31  C17  S    N      65.68  30.0  2
 XGD  Var_06    C2   C3   C4   N1   -169.82  30.0  3
 XGD  Var_07    H29  C32  O4   C31   177.19  30.0  3
 XGD  Var_08    C3   C4   N1   C5    -96.37  30.0  3
 XGD  Var_09    H22  C27  N5   C26   -39.90  30.0  3
 XGD  Var_10    H11  C26  N5   C25   122.31  30.0  3

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
 XGD  plan-1  N3   0.020
 XGD  plan-1  C13  0.020
 XGD  plan-1  C11  0.020
 XGD  plan-1  C12  0.020
 XGD  plan-1  N2   0.020
 XGD  plan-1  N4   0.020
 XGD  plan-1  H7   0.020
 XGD  plan-1  H17  0.020
 XGD  plan-2  C5   0.020
 XGD  plan-2  C6   0.020
 XGD  plan-2  C7   0.020
 XGD  plan-2  C8   0.020
 XGD  plan-2  C10  0.020
 XGD  plan-2  C11  0.020
 XGD  plan-2  C9   0.020
 XGD  plan-2  N2   0.020
 XGD  plan-2  H4   0.020
 XGD  plan-2  H5   0.020
 XGD  plan-2  H6   0.020
 XGD  plan-2  H32  0.020
 XGD  plan-3  C20  0.020
 XGD  plan-3  C21  0.020
 XGD  plan-3  C22  0.020
 XGD  plan-3  C24  0.020
 XGD  plan-3  C28  0.020
 XGD  plan-3  C19  0.020
 XGD  plan-3  C23  0.020
 XGD  plan-3  C25  0.020
 XGD  plan-3  H9   0.020
 XGD  plan-3  H10  0.020
 XGD  plan-3  H14  0.020
 XGD  plan-3  H21  0.020
 XGD  plan-4  C15  0.020
 XGD  plan-4  C    0.020
 XGD  plan-4  C1   0.020
 XGD  plan-4  C14  0.020
 XGD  plan-4  C16  0.020
 XGD  plan-4  C2   0.020
 XGD  plan-4  C3   0.020
 XGD  plan-4  H8   0.020
 XGD  plan-4  H16  0.020
 XGD  plan-4  H18  0.020
 XGD  plan-4  H19  0.020
 XGD  plan-4  N    0.020
 XGD  plan-5  C17  0.020
 XGD  plan-5  C20  0.020
 XGD  plan-5  C18  0.020
 XGD  plan-5  C19  0.020
 XGD  plan-5  C29  0.020
 XGD  plan-5  C30  0.020
 XGD  plan-5  C31  0.020
 XGD  plan-5  O4   0.020
 XGD  plan-5  S    0.020
 XGD  plan-5  H20  0.020
 XGD  plan-5  H25  0.020
 XGD  plan-5  H28  0.020
 XGD  plan-6  N1   0.020
 XGD  plan-6  C4   0.020
 XGD  plan-6  C5   0.020
 XGD  plan-6  C6   0.020
 XGD  plan-6  O    0.020
 XGD  plan-6  H1   0.020
 XGD  plan-7  C24  0.020
 XGD  plan-7  C26  0.020
 XGD  plan-7  C25  0.020
 XGD  plan-7  C27  0.020
 XGD  plan-7  N5   0.020
 XGD  plan-7  O3   0.020
 XGD  plan-8  C    0.020
 XGD  plan-8  S    0.020
 XGD  plan-8  H15  0.020
 XGD  plan-8  N    0.020

