# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 03:46:15 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1
#
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
 9GS  9GS  5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide  ligand  72  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9GS
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
 9GS  C6   C  CR6   0  -0.193   5.9867   1.1440  -0.3165
 9GS  C7   C  CR16  0  -0.216   4.8938   0.4321  -0.7874
 9GS  C8   C  CR16  0  -0.280   3.9991  -0.1146   0.1201
 9GS  C15  C  CH2   0  -0.296  -0.2534  -2.2879   0.9218
 9GS  C17  C  CH2   0  -0.429  -1.3064  -2.8924  -1.3294
 9GS  C20  C  CH2   0  -0.418  -2.4054  -3.6369   0.6475
 9GS  C21  C  CR56  0   0.161  -2.1879  -1.1124   0.2318
 9GS  C24  C  CR16  0  -0.298  -2.9790   1.4361   0.4649
 9GS  C26  C  CR56  0   0.351  -1.2861  -0.1896   0.7645
 9GS  C28  C  CR6   0   0.549  -5.4206   1.5994  -1.5948
 9GS  C12  C  C     0   0.749   1.0031  -0.2294   1.6290
 9GS  N11  N  NH1   0  -0.704   2.0135  -1.0610   1.9793
 9GS  C9   C  CR6   0   0.098   4.1857   0.0477   1.4876
 9GS  C38  C  CR16  0  -0.277   5.2915   0.7670   1.9377
 9GS  C39  C  CR16  0  -0.220   6.1951   1.3169   1.0463
 9GS  S3   S  S     0   1.207   7.1358   1.8397  -1.4700
 9GS  O4   O  OS    0  -0.673   6.4425   2.0549  -2.7402
 9GS  O5   O  OS    0  -0.673   7.7929   2.9828  -0.8352
 9GS  C2   C  CH2   0  -0.587   8.3576   0.5502  -1.7044
 9GS  C1   C  CH3   0  -0.672   9.4125   0.9913  -2.7044
 9GS  N14  N  NR5   0  -0.635  -0.1009  -0.8373   1.0887
 9GS  C16  C  CR5   0  -0.179  -1.5646  -2.4714   0.1280
 9GS  C19  C  CH2   0  -0.461  -1.7009  -4.8704   0.0817
 9GS  C18  C  CH2   0  -0.449  -1.1174  -4.4190  -1.2760
 9GS  C25  C  CR16  0  -0.209  -1.6882   1.1314   0.8859
 9GS  C23  C  CR6   0   0.151  -3.8060   0.4498  -0.0550
 9GS  N22  N  N     0  -0.410  -3.4009  -0.8190  -0.1712
 9GS  C27  C  CR6   0  -0.158  -5.1846   0.7555  -0.4969
 9GS  C34  C  CR6   0   0.345  -6.3172   0.2240   0.1093
 9GS  C35  C  CH1   0  -0.380  -6.2381  -0.6581   1.2880
 9GS  C37  C  CH2   0  -0.463  -7.2515  -1.7627   1.4526
 9GS  C36  C  CH2   0  -0.465  -7.3190  -0.5727   2.3377
 9GS  N33  N  N     0  -0.459  -7.5469   0.5106  -0.3454
 9GS  C32  C  CR16  0   0.055  -7.6367   1.3122  -1.3801
 9GS  N31  N  N     0  -0.464  -6.6320   1.8790  -2.0344
 9GS  C30  C  CH3   0  -0.420  -4.5809   2.9601  -3.3336
 9GS  H1   H  HCR6  0   0.283   4.7260   0.3040  -1.8483
 9GS  H2   H  HCR6  0   0.258   3.1487  -0.6684  -0.2548
 9GS  H3   H  HCH2  0   0.269   3.0362   0.2065   3.2752
 9GS  H4   H  HCH2  0   0.288   3.7482  -1.3662   3.0196
 9GS  H5   H  HCH2  0   0.266   0.6010  -2.7079   0.3882
 9GS  H6   H  HCH2  0   0.270  -0.3143  -2.7698   1.9020
 9GS  H7   H  HCH2  0   0.243  -2.1852  -2.6357  -1.9249
 9GS  H8   H  HCH2  0   0.246  -0.4558  -2.3657  -1.7668
 9GS  H9   H  HCH2  0   0.242  -2.4912  -3.6459   1.7356
 9GS  H10  H  HCH2  0   0.240  -3.4162  -3.5453   0.2420
 9GS  H11  H  HCR6  0   0.266  -3.3391   2.4523   0.5537
 9GS  H12  H  HNH1  0   0.423   1.9557  -2.0522   1.8204
 9GS  H13  H  HCR6  0   0.266   5.4473   0.9065   3.0006
 9GS  H14  H  HCR6  0   0.283   7.0439   1.8766   1.4152
 9GS  H15  H  HCH2  0   0.298   8.7870   0.3428  -0.7234
 9GS  H16  H  HCH2  0   0.299   7.8229  -0.3384  -2.0420
 9GS  H17  H  HCH3  0   0.250   8.9838   1.1661  -3.6893
 9GS  H18  H  HCH3  0   0.249   9.9238   1.8949  -2.3770
 9GS  H19  H  HCH3  0   0.266  10.1581   0.2038  -2.8001
 9GS  H20  H  HCH2  0   0.233  -0.8963  -5.1821   0.7520
 9GS  H21  H  HCH2  0   0.239  -2.3759  -5.7211  -0.0123
 9GS  H22  H  HCH2  0   0.237  -1.6264  -4.8971  -2.1130
 9GS  H23  H  HCH2  0   0.234  -0.0642  -4.6910  -1.3562
 9GS  H24  H  HCR6  0   0.283  -1.0507   1.9007   1.2896
 9GS  H25  H  HCH1  0   0.274  -5.2433  -0.8771   1.6474
 9GS  H26  H  HCH2  0   0.255  -8.0033  -1.8654   0.6810
 9GS  H27  H  HCH2  0   0.261  -6.8878  -2.6958   1.8623
 9GS  H28  H  HCH2  0   0.261  -7.0058  -0.6704   3.3688
 9GS  H29  H  HCH2  0   0.255  -8.1125   0.1425   2.1665
 9GS  H30  H  HCR6  0   0.259  -8.6339   1.5370  -1.7430
 9GS  H31  H  HCH3  0   0.236  -5.1013   2.4361  -4.1350
 9GS  H32  H  HCH3  0   0.237  -5.1487   3.8508  -3.0652
 9GS  H33  H  HCH3  0   0.251  -3.5909   3.2502  -3.6736
 9GS  C10  C  CH2   0  -0.326   3.2437  -0.5438   2.5104
 9GS  O29  O  O2    0  -0.453  -4.3674   2.1158  -2.2060
 9GS  O13  O  O     0  -0.516   1.0730   0.9822   1.7823

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
 9GS  C10  N11  single    1.436  0.020  1.436
 9GS  C10  C9   single    1.511  0.020  1.511
 9GS  C8   C9   aromatic  1.390  0.020  1.390
 9GS  C8   C7   aromatic  1.387  0.020  1.387
 9GS  N11  C12  single    1.355  0.020  1.355
 9GS  O13  C12  double    1.223  0.020  1.223
 9GS  C9   C38  aromatic  1.394  0.020  1.394
 9GS  C12  N14  single    1.371  0.020  1.371
 9GS  C7   C6   aromatic  1.387  0.020  1.387
 9GS  N14  C15  single    1.468  0.020  1.468
 9GS  N14  C26  single    1.389  0.020  1.389
 9GS  C25  C26  aromatic  1.386  0.020  1.386
 9GS  C25  C24  aromatic  1.392  0.020  1.392
 9GS  C15  C16  single    1.544  0.020  1.544
 9GS  C26  C21  aromatic  1.396  0.020  1.396
 9GS  C38  C39  aromatic  1.383  0.020  1.383
 9GS  C6   C39  aromatic  1.389  0.020  1.389
 9GS  C6   S3   single    1.771  0.020  1.771
 9GS  C20  C16  single    1.528  0.020  1.528
 9GS  C20  C19  single    1.529  0.020  1.529
 9GS  C36  C35  single    1.509  0.020  1.509
 9GS  C36  C37  single    1.485  0.020  1.485
 9GS  C35  C37  single    1.508  0.020  1.508
 9GS  C35  C34  single    1.474  0.020  1.474
 9GS  C24  C23  aromatic  1.388  0.020  1.388
 9GS  O5   S3   double    1.463  0.020  1.463
 9GS  C21  C16  single    1.499  0.020  1.499
 9GS  C21  N22  aromatic  1.311  0.020  1.311
 9GS  C16  C17  single    1.539  0.020  1.539
 9GS  C23  N22  aromatic  1.337  0.020  1.337
 9GS  C23  C27  single    1.480  0.020  1.480
 9GS  S3   C2   single    1.792  0.020  1.792
 9GS  S3   O4   double    1.463  0.020  1.463
 9GS  C19  C18  single    1.545  0.020  1.545
 9GS  C34  C27  aromatic  1.390  0.020  1.390
 9GS  C34  N33  aromatic  1.342  0.020  1.342
 9GS  C2   C1   single    1.519  0.020  1.519
 9GS  C27  C28  aromatic  1.405  0.020  1.405
 9GS  C17  C18  single    1.539  0.020  1.539
 9GS  N33  C32  aromatic  1.312  0.020  1.312
 9GS  C28  O29  single    1.323  0.020  1.323
 9GS  C28  N31  aromatic  1.319  0.020  1.319
 9GS  C32  N31  aromatic  1.326  0.020  1.326
 9GS  O29  C30  single    1.425  0.020  1.425
 9GS  C7   H1   single    0.930  0.020  1.080
 9GS  C8   H2   single    0.930  0.020  1.080
 9GS  C10  H3   single    0.970  0.020  1.090
 9GS  C10  H4   single    0.970  0.020  1.090
 9GS  C15  H5   single    0.970  0.020  1.090
 9GS  C15  H6   single    0.970  0.020  1.090
 9GS  C17  H7   single    0.970  0.020  1.090
 9GS  C17  H8   single    0.970  0.020  1.090
 9GS  C20  H9   single    0.970  0.020  1.090
 9GS  C20  H10  single    0.970  0.020  1.090
 9GS  C24  H11  single    0.930  0.020  1.080
 9GS  N11  H12  single    0.860  0.020  1.020
 9GS  C38  H13  single    0.930  0.020  1.080
 9GS  C39  H14  single    0.930  0.020  1.080
 9GS  C2   H15  single    0.970  0.020  1.090
 9GS  C2   H16  single    0.970  0.020  1.090
 9GS  C1   H17  single    0.970  0.020  1.090
 9GS  C1   H18  single    0.970  0.020  1.090
 9GS  C1   H19  single    0.970  0.020  1.090
 9GS  C19  H20  single    0.970  0.020  1.090
 9GS  C19  H21  single    0.970  0.020  1.090
 9GS  C18  H22  single    0.970  0.020  1.090
 9GS  C18  H23  single    0.970  0.020  1.090
 9GS  C25  H24  single    0.930  0.020  1.080
 9GS  C35  H25  single    0.970  0.020  1.090
 9GS  C37  H26  single    0.970  0.020  1.090
 9GS  C37  H27  single    0.970  0.020  1.090
 9GS  C36  H28  single    0.970  0.020  1.090
 9GS  C36  H29  single    0.970  0.020  1.090
 9GS  C32  H30  single    0.930  0.020  1.080
 9GS  C30  H31  single    0.970  0.020  1.090
 9GS  C30  H32  single    0.970  0.020  1.090
 9GS  C30  H33  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
 9GS  S3   C6   C39  119.52  3.000
 9GS  S3   C6   C7   119.47  3.000
 9GS  C39  C6   C7   121.00  3.000
 9GS  H1   C7   C8   119.67  3.000
 9GS  H1   C7   C6   121.07  3.000
 9GS  C8   C7   C6   119.26  3.000
 9GS  H2   C8   C9   120.42  3.000
 9GS  H2   C8   C7   118.84  3.000
 9GS  C9   C8   C7   120.75  3.000
 9GS  H6   C15  H5   108.19  3.000
 9GS  H6   C15  C16  111.17  3.000
 9GS  H5   C15  C16  111.58  3.000
 9GS  H6   C15  N14  109.82  3.000
 9GS  H5   C15  N14  110.76  3.000
 9GS  C16  C15  N14  105.32  3.000
 9GS  H8   C17  H7   107.16  3.000
 9GS  H8   C17  C18  113.37  3.000
 9GS  H7   C17  C18  110.53  3.000
 9GS  H8   C17  C16  112.22  3.000
 9GS  H7   C17  C16  108.48  3.000
 9GS  C18  C17  C16  105.02  3.000
 9GS  H10  C20  H9   107.34  3.000
 9GS  H10  C20  C19  110.88  3.000
 9GS  H9   C20  C19  113.48  3.000
 9GS  H10  C20  C16  108.59  3.000
 9GS  H9   C20  C16  112.86  3.000
 9GS  C19  C20  C16  103.65  3.000
 9GS  N22  C21  C16  124.49  3.000
 9GS  N22  C21  C26  124.53  3.000
 9GS  C16  C21  C26  110.93  3.000
 9GS  H11  C24  C23  119.99  3.000
 9GS  H11  C24  C25  119.32  3.000
 9GS  C23  C24  C25  120.69  3.000
 9GS  C25  C26  N14  132.18  3.000
 9GS  C25  C26  C21  118.43  3.000
 9GS  N14  C26  C21  109.39  3.000
 9GS  O29  C28  N31  119.65  3.000
 9GS  N31  C28  C27  122.84  3.000
 9GS  O29  C28  C27  117.51  3.000
 9GS  N14  C12  N11  115.48  3.000
 9GS  N14  C12  O13  122.31  3.000
 9GS  N11  C12  O13  122.21  3.000
 9GS  H12  N11  C12  121.43  3.000
 9GS  H12  N11  C10  117.56  3.000
 9GS  C12  N11  C10  120.89  3.000
 9GS  C38  C9   C10  118.56  3.000
 9GS  C38  C9   C8   118.98  3.000
 9GS  C10  C9   C8   122.46  3.000
 9GS  H13  C38  C39  119.15  3.000
 9GS  H13  C38  C9   119.83  3.000
 9GS  C39  C38  C9   121.02  3.000
 9GS  H14  C39  C38  119.91  3.000
 9GS  H14  C39  C6   121.11  3.000
 9GS  C38  C39  C6   118.99  3.000
 9GS  C2   S3   O5   108.22  3.000
 9GS  C2   S3   O4   108.38  3.000
 9GS  O5   S3   O4   118.33  3.000
 9GS  O4   S3   C6   108.41  3.000
 9GS  C2   S3   C6   104.18  3.000
 9GS  O5   S3   C6   108.41  3.000
 9GS  H16  C2   H15  108.45  3.000
 9GS  H16  C2   C1   111.91  3.000
 9GS  H15  C2   C1   111.95  3.000
 9GS  H16  C2   S3   107.02  3.000
 9GS  H15  C2   S3   106.72  3.000
 9GS  C1   C2   S3   110.53  3.000
 9GS  H19  C1   H18  107.77  3.000
 9GS  H19  C1   H17  107.84  3.000
 9GS  H18  C1   H17  108.90  3.000
 9GS  H19  C1   C2   108.87  3.000
 9GS  H18  C1   C2   111.67  3.000
 9GS  H17  C1   C2   111.64  3.000
 9GS  C12  N14  C26  124.90  3.000
 9GS  C26  N14  C15  110.22  3.000
 9GS  C12  N14  C15  124.51  3.000
 9GS  C21  C16  C20  116.05  3.000
 9GS  C21  C16  C17  112.55  3.000
 9GS  C20  C16  C17  101.87  3.000
 9GS  C17  C16  C15  112.15  3.000
 9GS  C21  C16  C15  102.11  3.000
 9GS  C20  C16  C15  112.53  3.000
 9GS  H21  C19  H20  106.64  3.000
 9GS  H21  C19  C18  112.71  3.000
 9GS  H20  C19  C18  110.14  3.000
 9GS  H21  C19  C20  112.10  3.000
 9GS  H20  C19  C20  110.03  3.000
 9GS  C18  C19  C20  105.28  3.000
 9GS  H23  C18  H22  106.56  3.000
 9GS  H23  C18  C19  110.88  3.000
 9GS  H22  C18  C19  111.73  3.000
 9GS  H23  C18  C17  111.30  3.000
 9GS  H22  C18  C17  110.55  3.000
 9GS  C19  C18  C17  105.89  3.000
 9GS  H24  C25  C26  122.79  3.000
 9GS  H24  C25  C24  120.38  3.000
 9GS  C26  C25  C24  116.83  3.000
 9GS  C27  C23  N22  116.90  3.000
 9GS  C27  C23  C24  121.34  3.000
 9GS  N22  C23  C24  121.76  3.000
 9GS  C23  N22  C21  117.77  3.000
 9GS  C34  C27  C23  123.35  3.000
 9GS  C34  C27  C28  115.70  3.000
 9GS  C23  C27  C28  120.94  3.000
 9GS  N33  C34  C35  116.60  3.000
 9GS  N33  C34  C27  121.14  3.000
 9GS  C35  C34  C27  122.26  3.000
 9GS  H25  C35  C36  116.08  3.000
 9GS  H25  C35  C37  115.72  3.000
 9GS  C36  C35  C37   58.95  3.000
 9GS  H25  C35  C34  115.90  3.000
 9GS  C37  C35  C34  119.31  3.000
 9GS  C36  C35  C34  118.94  3.000
 9GS  H27  C37  H26  114.93  3.000
 9GS  H27  C37  C36  118.74  3.000
 9GS  H26  C37  C36  118.01  3.000
 9GS  H27  C37  C35  116.56  3.000
 9GS  H26  C37  C35  117.29  3.000
 9GS  C36  C37  C35   60.56  3.000
 9GS  H29  C36  H28  115.01  3.000
 9GS  H29  C36  C37  117.96  3.000
 9GS  H28  C36  C37  118.85  3.000
 9GS  H29  C36  C35  116.91  3.000
 9GS  H28  C36  C35  116.77  3.000
 9GS  C37  C36  C35   60.49  3.000
 9GS  C32  N33  C34  117.41  3.000
 9GS  H30  C32  N31  116.28  3.000
 9GS  H30  C32  N33  116.96  3.000
 9GS  N31  C32  N33  126.76  3.000
 9GS  C32  N31  C28  116.15  3.000
 9GS  H33  C30  H32  109.49  3.000
 9GS  H33  C30  H31  109.48  3.000
 9GS  H32  C30  H31  108.99  3.000
 9GS  H33  C30  O29  105.63  3.000
 9GS  H32  C30  O29  111.56  3.000
 9GS  H31  C30  O29  111.63  3.000
 9GS  H4   C10  H3   106.21  3.000
 9GS  H4   C10  C9   108.83  3.000
 9GS  H3   C10  C9   108.89  3.000
 9GS  H4   C10  N11  107.29  3.000
 9GS  H3   C10  N11  110.11  3.000
 9GS  C9   C10  N11  115.13  3.000
 9GS  C30  O29  C28  118.54  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
 9GS  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 9GS  CONST_02  C9   C38  C39  C6     0.00   0.0  0
 9GS  CONST_03  C38  C9   C8   C7     0.00   0.0  0
 9GS  CONST_04  C38  C39  C6   C7     0.00   0.0  0
 9GS  CONST_05  C39  C38  C9   C8     0.00   0.0  0
 9GS  CONST_06  C39  C6   C7   C8     0.00   0.0  0
 9GS  CONST_07  C24  C25  C26  C21    0.00   0.0  0
 9GS  CONST_08  C24  C23  N22  C21    0.00   0.0  0
 9GS  CONST_09  C27  C23  N22  C21  180.00   0.0  0
 9GS  CONST_12  C23  C24  C25  C26    0.00   0.0  0
 9GS  CONST_13  C23  N22  C21  C26    0.00   0.0  0
 9GS  CONST_15  N33  C34  C27  C28    0.00   0.0  0
 9GS  CONST_16  N33  C32  N31  C28    0.00   0.0  0
 9GS  CONST_17  N22  C21  C26  C25    0.00   0.0  0
 9GS  CONST_18  N22  C23  C24  C25    0.00   0.0  0
 9GS  CONST_19  C27  C23  C24  C25  180.00   0.0  0
 9GS  CONST_20  N33  C34  C27  C23  180.00   0.0  0
 9GS  CONST_21  N31  C28  C27  C23  180.00   0.0  0
 9GS  CONST_23  C32  N33  C34  C27    0.00   0.0  0
 9GS  CONST_24  C32  N31  C28  C27    0.00   0.0  0
 9GS  CONST_25  N31  C28  C27  C34    0.00   0.0  0
 9GS  CONST_26  N31  C32  N33  C34    0.00   0.0  0
 9GS  CONST_27  C35  C34  C27  C28  180.00   0.0  0
 9GS  CONST_28  C16  C21  C26  N14    0.00   0.0  0
 9GS  CONST_29  C25  C26  C21  C16  180.00   0.0  0
 9GS  CONST_30  C23  N22  C21  C16  180.00   0.0  0
 9GS  CONST_31  C35  C34  C27  C23    0.00   0.0  0
 9GS  CONST_32  C32  N33  C34  C35  180.00   0.0  0
 9GS  CONST_33  C10  C9   C8   C7   180.00   0.0  0
 9GS  CONST_34  S3   C6   C7   C8   180.00   0.0  0
 9GS  CONST_35  C39  C38  C9   C10  180.00   0.0  0
 9GS  CONST_36  S3   C6   C39  C38  180.00   0.0  0
 9GS  CONST_37  O29  C28  C27  C23    0.00   0.0  0
 9GS  CONST_38  O29  C28  C27  C34  180.00   0.0  0
 9GS  CONST_39  O29  C28  N31  C32  180.00   0.0  0
 9GS  CONST_40  H2   C8   C7   C6   180.00   0.0  0
 9GS  CONST_41  H13  C38  C39  C6   180.00   0.0  0
 9GS  CONST_42  H14  C39  C6   C7   180.00   0.0  0
 9GS  CONST_43  H24  C25  C26  C21  180.00   0.0  0
 9GS  CONST_44  H11  C24  C25  C26  180.00   0.0  0
 9GS  CONST_45  H30  C32  N31  C28  180.00   0.0  0
 9GS  CONST_46  H1   C7   C8   C9   180.00   0.0  0
 9GS  CONST_47  O13  C12  N14  C15  180.00   0.0  0
 9GS  CONST_48  O13  C12  N14  C26    0.00   0.0  0
 9GS  CONST_49  N11  C12  N14  C15    0.00   0.0  0
 9GS  CONST_50  N11  C12  N14  C26  180.00   0.0  0
 9GS  CONST_51  N14  C12  N11  C10  180.00   0.0  0
 9GS  CONST_52  H12  N11  C12  N14    0.00   0.0  0
 9GS  CONST_53  O13  C12  N11  C10    0.00   0.0  0
 9GS  Var_01    C25  C26  N14  C15  172.48  30.0  1
 9GS  Var_02    C19  C20  C16  C15  -77.41  30.0  3
 9GS  Var_03    C26  C21  C16  C15   10.31  30.0  1
 9GS  Var_04    C18  C17  C16  C15   83.46  30.0  3
 9GS  Var_05    N14  C15  C16  C17  106.98  30.0  1
 9GS  Var_06    C20  C19  C18  C17    9.15  30.0  1
 9GS  Var_07    C16  C15  N14  C26   13.35  30.0  1
 9GS  Var_08    C18  C19  C20  C16  -32.40  30.0  1
 9GS  Var_09    C19  C18  C17  C16   17.36  30.0  1
 9GS  Var_10    C36  C35  C34  C27  145.09  30.0  1
 9GS  Var_11    C37  C36  C35  C34  108.66  30.0  1
 9GS  Var_12    O5   S3   C6   C7   154.71  30.0  2
 9GS  Var_13    N11  C10  C9   C8   -11.44  30.0  2
 9GS  Var_14    C1   C2   S3   C6   178.85  30.0  3
 9GS  Var_15    C9   C10  N11  C12  -77.48  30.0  2
 9GS  Var_16    H31  C30  O29  C28  -60.33  30.0  3
 9GS  Var_17    H17  C1   C2   S3   -63.01  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
 9GS  chir_01  C35  C36  C37  C34  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
 9GS  plan-1  C21  0.020
 9GS  plan-1  C24  0.020
 9GS  plan-1  C26  0.020
 9GS  plan-1  N14  0.020
 9GS  plan-1  C16  0.020
 9GS  plan-1  C25  0.020
 9GS  plan-1  C23  0.020
 9GS  plan-1  N22  0.020
 9GS  plan-1  C27  0.020
 9GS  plan-1  H11  0.020
 9GS  plan-1  H24  0.020
 9GS  plan-2  C6   0.020
 9GS  plan-2  C7   0.020
 9GS  plan-2  C8   0.020
 9GS  plan-2  C9   0.020
 9GS  plan-2  C38  0.020
 9GS  plan-2  C39  0.020
 9GS  plan-2  S3   0.020
 9GS  plan-2  H1   0.020
 9GS  plan-2  H2   0.020
 9GS  plan-2  H13  0.020
 9GS  plan-2  H14  0.020
 9GS  plan-2  C10  0.020
 9GS  plan-3  C28  0.020
 9GS  plan-3  C23  0.020
 9GS  plan-3  C27  0.020
 9GS  plan-3  C34  0.020
 9GS  plan-3  C35  0.020
 9GS  plan-3  N33  0.020
 9GS  plan-3  C32  0.020
 9GS  plan-3  N31  0.020
 9GS  plan-3  H30  0.020
 9GS  plan-3  O29  0.020
 9GS  plan-4  C15  0.020
 9GS  plan-4  C26  0.020
 9GS  plan-4  C12  0.020
 9GS  plan-4  N11  0.020
 9GS  plan-4  N14  0.020
 9GS  plan-4  H12  0.020
 9GS  plan-4  C10  0.020
 9GS  plan-4  O13  0.020

