# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:37:25 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(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
 G61  G61  'tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate'  ligand  91  45  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G61
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
 G61  O39  O  O2    0  -0.460  -5.0356  -3.1211   3.1278
 G61  C40  C  CH3   0  -0.442  -6.3307  -3.3072   3.6727
 G61  C2   C  CR6   0   0.403  -4.8965  -2.3629   2.0359
 G61  C3   C  CR16  0  -0.371  -5.9542  -1.7399   1.3717
 G61  C4   C  CR16  0  -0.217  -5.7060  -0.9691   0.2480
 G61  C5   C  CR6   0  -0.222  -4.4110  -0.8093  -0.2204
 G61  C6   C  CR16  0  -0.232  -3.3537  -1.4451   0.4285
 G61  C7   C  CR16  0  -0.334  -3.5934  -2.2099   1.5503
 G61  S8   S  S     0   1.380  -4.0994   0.1981  -1.6397
 G61  O9   O  OS    0  -0.645  -2.8659  -0.3081  -2.2250
 G61  O10  O  OS    0  -0.655  -5.3104   0.2431  -2.4463
 G61  N11  N  N     0  -0.585  -3.8196   1.7241  -1.1101
 G61  C12  C  CH2   0  -0.267  -4.8582   2.7502  -1.1719
 G61  C13  C  CH1   0  -0.259  -5.9805   2.6439  -0.1417
 G61  C14  C  CH3   0  -0.663  -5.4672   2.5606   1.2898
 G61  C15  C  CH3   0  -0.653  -6.9211   3.8314  -0.3194
 G61  C16  C  CH2   0  -0.348  -2.6124   1.9529  -0.3291
 G61  C17  C  CH1   0   0.058  -1.4030   2.3718  -1.1636
 G61  O18  O  OH1   0  -0.657  -1.6075   3.6236  -1.7742
 G61  C19  C  CH1   0  -0.112  -0.1405   2.3495  -0.2810
 G61  N20  N  NH1   0  -0.674   0.1071   1.0112   0.2179
 G61  C21  C  C     0   0.784   0.4795  -0.0383  -0.5462
 G61  O22  O  O     0  -0.509   0.6320   0.0004  -1.7501
 G61  O23  O  O2    0  -0.508   0.6392  -1.1186   0.2215
 G61  C24  C  CT    0   0.191   1.1777  -2.3689  -0.2838
 G61  C25  C  CH3   0  -0.676   2.5602  -2.1672  -0.8942
 G61  C26  C  CH3   0  -0.656   1.2909  -3.2238   0.9728
 G61  C27  C  CH3   0  -0.667   0.2096  -3.0190  -1.2643
 G61  C32  C  CH2   0  -0.529   1.0844   2.9878  -0.9601
 G61  C33  C  CR16  0  -0.384   3.2084   1.7994  -0.3321
 G61  C34  C  CR6   0   0.103   4.2999   1.5770   0.5064
 G61  C35  C  CR16  0  -0.330   4.5054   2.4399   1.5817
 G61  C36  C  CR16  0  -0.226   3.6344   3.4973   1.8016
 G61  C37  C  CR16  0  -0.321   2.5433   3.6935   0.9668
 G61  C38  C  CR6   0   0.173   2.3132   2.8389  -0.1091
 G61  C51  C  CR6   0   0.115   5.1886   0.4208   0.2671
 G61  C52  C  CR16  0  -0.434   5.5541   0.0754  -1.0295
 G61  C53  C  CR6   0   0.445   6.3502  -1.0441  -1.2503
 G61  C54  C  CR16  0  -0.545   6.7916  -1.8249  -0.1827
 G61  C55  C  CR6   0   0.440   6.4241  -1.4662   1.1134
 G61  C56  C  CR16  0  -0.438   5.6273  -0.3477   1.3404
 G61  O61  O  O2    0  -0.476   6.6578  -1.3056  -2.5347
 G61  C62  C  CH3   0  -0.439   7.4486  -2.4386  -2.8327
 G61  O63  O  O2    0  -0.475   6.7919  -2.1611   2.2064
 G61  C64  C  CH3   0  -0.440   7.5940  -3.3140   2.0459
 G61  H1   H  HCH3  0   0.266  -6.2055  -3.9334   4.5516
 G61  H2   H  HCH3  0   0.236  -6.7833  -2.3599   3.9745
 G61  H3   H  HCH3  0   0.236  -6.9974  -3.8124   2.9701
 G61  H4   H  HCR6  0   0.293  -6.9757  -1.8482   1.7075
 G61  H5   H  HCR6  0   0.286  -6.5418  -0.5046  -0.2571
 G61  H6   H  HCR6  0   0.282  -2.3400  -1.3526   0.0625
 G61  H7   H  HCR6  0   0.275  -2.7739  -2.7040   2.0564
 G61  H8   H  HCH2  0   0.247  -4.3375   3.7012  -1.0473
 G61  H9   H  HCH2  0   0.261  -5.2822   2.7744  -2.1760
 G61  H10  H  HCH1  0   0.227  -6.5555   1.7369  -0.3509
 G61  H11  H  HCH3  0   0.218  -4.9232   3.4660   1.5711
 G61  H12  H  HCH3  0   0.237  -6.2979   2.4492   1.9882
 G61  H13  H  HCH3  0   0.233  -4.8031   1.7081   1.4388
 G61  H14  H  HCH3  0   0.229  -7.3271   3.8754  -1.3317
 G61  H15  H  HCH3  0   0.233  -7.7625   3.7696   0.3719
 G61  H16  H  HCH3  0   0.218  -6.4038   4.7746  -0.1285
 G61  H17  H  HCH2  0   0.270  -2.8298   2.7320   0.4056
 G61  H18  H  HCH2  0   0.266  -2.3673   1.0687   0.2625
 G61  H19  H  HCH1  0   0.255  -1.2698   1.6626  -1.9794
 G61  H20  H  HOH1  0   0.444  -1.7251   4.2931  -1.0907
 G61  H21  H  HCH1  0   0.265  -0.3508   2.9399   0.6178
 G61  H22  H  HNH1  0   0.400   0.0917   0.8785   1.2154
 G61  H23  H  HCH3  0   0.246   3.2121  -1.6052  -0.2227
 G61  H24  H  HCH3  0   0.232   3.0228  -3.1406  -1.0629
 G61  H25  H  HCH3  0   0.242   2.5221  -1.6504  -1.8503
 G61  H26  H  HCH3  0   0.233   0.3181  -3.3600   1.4492
 G61  H27  H  HCH3  0   0.230   1.6767  -4.2101   0.7161
 G61  H28  H  HCH3  0   0.236   1.9707  -2.7744   1.6984
 G61  H29  H  HCH3  0   0.249   0.0727  -2.4281  -2.1666
 G61  H30  H  HCH3  0   0.234   0.5964  -3.9965  -1.5556
 G61  H31  H  HCH3  0   0.226  -0.7664  -3.1800  -0.8026
 G61  H32  H  HCH2  0   0.254   1.2472   2.5446  -1.9429
 G61  H33  H  HCH2  0   0.253   0.8710   4.0454  -1.1187
 G61  H35  H  HCR6  0   0.250   5.3542   2.2986   2.2394
 G61  H36  H  HCR6  0   0.254   3.8074   4.1731   2.6294
 G61  H37  H  HCR6  0   0.247   1.8605   4.5144   1.1548
 G61  H38  H  HCR6  0   0.252   5.2338   0.6742  -1.8733
 G61  H39  H  HCR6  0   0.300   7.4086  -2.6941  -0.3578
 G61  H40  H  HCR6  0   0.253   5.3306  -0.1033   2.3526
 G61  H41  H  HCH3  0   0.229   6.9724  -3.3673  -2.5073
 G61  H42  H  HCH3  0   0.261   7.5565  -2.4628  -3.9143
 G61  H43  H  HCH3  0   0.229   8.4429  -2.3747  -2.3827
 G61  H44  H  HCH3  0   0.229   7.0991  -4.0773   1.4398
 G61  H45  H  HCH3  0   0.229   8.5616  -3.0790   1.5952
 G61  H46  H  HCH3  0   0.262   7.7612  -3.7144   3.0427
 G61  H34  H  HCR6  0   0.249   3.0375   1.1204  -1.1587

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
 G61  C27  C24  single    1.524  0.020  1.524
 G61  C25  C24  single    1.525  0.020  1.525
 G61  C15  C13  single    1.525  0.020  1.525
 G61  C26  C24  single    1.524  0.020  1.524
 G61  C24  O23  single    1.452  0.020  1.452
 G61  C14  C13  single    1.523  0.020  1.523
 G61  C13  C12  single    1.527  0.020  1.527
 G61  O22  C21  double    1.214  0.020  1.214
 G61  O23  C21  single    1.335  0.020  1.335
 G61  C21  N20  single    1.350  0.020  1.350
 G61  C12  N11  single    1.461  0.020  1.461
 G61  O10  S8   double    1.456  0.020  1.456
 G61  N11  S8   single    1.639  0.020  1.639
 G61  N11  C16  single    1.456  0.020  1.456
 G61  N20  C19  single    1.450  0.020  1.450
 G61  C17  C19  single    1.541  0.020  1.541
 G61  C17  O18  single    1.408  0.020  1.408
 G61  C17  C16  single    1.528  0.020  1.528
 G61  C4   C3   aromatic  1.385  0.020  1.385
 G61  C4   C5   aromatic  1.386  0.020  1.386
 G61  S8   C5   single    1.768  0.020  1.768
 G61  S8   O9   double    1.456  0.020  1.456
 G61  C19  C32  single    1.539  0.020  1.539
 G61  C62  O61  single    1.413  0.020  1.413
 G61  C3   C2   aromatic  1.396  0.020  1.396
 G61  O61  C53  single    1.346  0.020  1.346
 G61  C5   C6   aromatic  1.394  0.020  1.394
 G61  C53  C52  aromatic  1.391  0.020  1.391
 G61  C53  C54  aromatic  1.394  0.020  1.394
 G61  C40  O39  single    1.417  0.020  1.417
 G61  C52  C51  aromatic  1.391  0.020  1.391
 G61  C54  C55  aromatic  1.394  0.020  1.394
 G61  C2   O39  single    1.337  0.020  1.337
 G61  C2   C7   aromatic  1.399  0.020  1.399
 G61  C32  C38  single    1.502  0.020  1.502
 G61  C64  O63  single    1.414  0.020  1.414
 G61  C51  C34  single    1.478  0.020  1.478
 G61  C51  C56  aromatic  1.391  0.020  1.391
 G61  C33  C34  aromatic  1.394  0.020  1.394
 G61  C33  C38  aromatic  1.390  0.020  1.390
 G61  C55  C56  aromatic  1.392  0.020  1.392
 G61  C55  O63  single    1.346  0.020  1.346
 G61  C34  C35  aromatic  1.394  0.020  1.394
 G61  C6   C7   aromatic  1.379  0.020  1.379
 G61  C38  C37  aromatic  1.393  0.020  1.393
 G61  C35  C36  aromatic  1.387  0.020  1.387
 G61  C37  C36  aromatic  1.388  0.020  1.388
 G61  C40  H1   single    0.970  0.020  1.090
 G61  C40  H2   single    0.970  0.020  1.090
 G61  C40  H3   single    0.970  0.020  1.090
 G61  C3   H4   single    0.930  0.020  1.080
 G61  C4   H5   single    0.930  0.020  1.080
 G61  C6   H6   single    0.930  0.020  1.080
 G61  C7   H7   single    0.930  0.020  1.080
 G61  C12  H8   single    0.970  0.020  1.090
 G61  C12  H9   single    0.970  0.020  1.090
 G61  C13  H10  single    0.970  0.020  1.090
 G61  C14  H11  single    0.970  0.020  1.090
 G61  C14  H12  single    0.970  0.020  1.090
 G61  C14  H13  single    0.970  0.020  1.090
 G61  C15  H14  single    0.970  0.020  1.090
 G61  C15  H15  single    0.970  0.020  1.090
 G61  C15  H16  single    0.970  0.020  1.090
 G61  C16  H17  single    0.970  0.020  1.090
 G61  C16  H18  single    0.970  0.020  1.090
 G61  C17  H19  single    0.970  0.020  1.090
 G61  O18  H20  single    0.850  0.020  0.980
 G61  C19  H21  single    0.970  0.020  1.090
 G61  N20  H22  single    0.860  0.020  1.020
 G61  C25  H23  single    0.970  0.020  1.090
 G61  C25  H24  single    0.970  0.020  1.090
 G61  C25  H25  single    0.970  0.020  1.090
 G61  C26  H26  single    0.970  0.020  1.090
 G61  C26  H27  single    0.970  0.020  1.090
 G61  C26  H28  single    0.970  0.020  1.090
 G61  C27  H29  single    0.970  0.020  1.090
 G61  C27  H30  single    0.970  0.020  1.090
 G61  C27  H31  single    0.970  0.020  1.090
 G61  C32  H32  single    0.970  0.020  1.090
 G61  C32  H33  single    0.970  0.020  1.090
 G61  C33  H34  single    0.930  0.020  1.080
 G61  C35  H35  single    0.930  0.020  1.080
 G61  C36  H36  single    0.930  0.020  1.080
 G61  C37  H37  single    0.930  0.020  1.080
 G61  C52  H38  single    0.930  0.020  1.080
 G61  C54  H39  single    0.930  0.020  1.080
 G61  C56  H40  single    0.930  0.020  1.080
 G61  C62  H41  single    0.970  0.020  1.090
 G61  C62  H42  single    0.970  0.020  1.090
 G61  C62  H43  single    0.970  0.020  1.090
 G61  C64  H44  single    0.970  0.020  1.090
 G61  C64  H45  single    0.970  0.020  1.090
 G61  C64  H46  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
 G61  C2   O39  C40  118.92  3.000
 G61  H3   C40  H2   109.02  3.000
 G61  H3   C40  H1   108.91  3.000
 G61  H2   C40  H1   108.91  3.000
 G61  H3   C40  O39  111.79  3.000
 G61  H2   C40  O39  111.78  3.000
 G61  H1   C40  O39  106.34  3.000
 G61  C7   C2   C3   119.47  3.000
 G61  C7   C2   O39  116.27  3.000
 G61  C3   C2   O39  124.27  3.000
 G61  H4   C3   C4   118.50  3.000
 G61  H4   C3   C2   121.59  3.000
 G61  C4   C3   C2   119.91  3.000
 G61  H5   C4   C5   120.97  3.000
 G61  H5   C4   C3   118.65  3.000
 G61  C5   C4   C3   120.37  3.000
 G61  S8   C5   C6   119.99  3.000
 G61  C6   C5   C4   119.91  3.000
 G61  S8   C5   C4   120.10  3.000
 G61  H6   C6   C7   119.06  3.000
 G61  H6   C6   C5   120.95  3.000
 G61  C7   C6   C5   119.99  3.000
 G61  H7   C7   C6   120.13  3.000
 G61  H7   C7   C2   119.53  3.000
 G61  C6   C7   C2   120.34  3.000
 G61  N11  S8   O10  106.99  3.000
 G61  N11  S8   O9   107.99  3.000
 G61  O10  S8   O9   119.52  3.000
 G61  O9   S8   C5   105.90  3.000
 G61  N11  S8   C5   107.52  3.000
 G61  O10  S8   C5   108.40  3.000
 G61  C16  N11  C12  120.11  3.000
 G61  C16  N11  S8   117.46  3.000
 G61  C12  N11  S8   121.24  3.000
 G61  H9   C12  H8   105.74  3.000
 G61  H9   C12  C13  109.70  3.000
 G61  H8   C12  C13  109.53  3.000
 G61  H9   C12  N11  109.33  3.000
 G61  H8   C12  N11  105.54  3.000
 G61  C13  C12  N11  116.42  3.000
 G61  H10  C13  C15  107.40  3.000
 G61  H10  C13  C14  108.15  3.000
 G61  C15  C13  C14  111.10  3.000
 G61  H10  C13  C12  108.35  3.000
 G61  C14  C13  C12  112.97  3.000
 G61  C15  C13  C12  108.69  3.000
 G61  H13  C14  H12  107.23  3.000
 G61  H13  C14  H11  108.01  3.000
 G61  H12  C14  H11  107.39  3.000
 G61  H13  C14  C13  112.10  3.000
 G61  H12  C14  C13  110.53  3.000
 G61  H11  C14  C13  111.37  3.000
 G61  H16  C15  H15  107.67  3.000
 G61  H16  C15  H14  107.66  3.000
 G61  H15  C15  H14  107.65  3.000
 G61  H16  C15  C13  111.08  3.000
 G61  H15  C15  C13  110.96  3.000
 G61  H14  C15  C13  111.64  3.000
 G61  H18  C16  H17  104.94  3.000
 G61  H18  C16  C17  109.90  3.000
 G61  H17  C16  C17  109.22  3.000
 G61  H18  C16  N11  110.46  3.000
 G61  H17  C16  N11  107.92  3.000
 G61  C17  C16  N11  113.98  3.000
 G61  H19  C17  C19  108.63  3.000
 G61  H19  C17  O18  105.77  3.000
 G61  C19  C17  O18  112.36  3.000
 G61  H19  C17  C16  109.11  3.000
 G61  O18  C17  C16  111.46  3.000
 G61  C19  C17  C16  109.38  3.000
 G61  H20  O18  C17  109.13  3.000
 G61  H21  C19  C32  106.93  3.000
 G61  H21  C19  N20  104.36  3.000
 G61  C32  C19  N20  113.50  3.000
 G61  H21  C19  C17  107.75  3.000
 G61  C32  C19  C17  113.17  3.000
 G61  N20  C19  C17  110.52  3.000
 G61  H22  N20  C21  117.55  3.000
 G61  H22  N20  C19  117.40  3.000
 G61  C21  N20  C19  124.74  3.000
 G61  O23  C21  O22  125.52  3.000
 G61  O23  C21  N20  109.67  3.000
 G61  O22  C21  N20  124.81  3.000
 G61  C24  O23  C21  122.76  3.000
 G61  C27  C24  C26  109.79  3.000
 G61  C26  C24  C25  109.69  3.000
 G61  C27  C24  C25  112.02  3.000
 G61  C26  C24  O23  102.92  3.000
 G61  C25  C24  O23  111.20  3.000
 G61  C27  C24  O23  110.84  3.000
 G61  H25  C25  H24  107.64  3.000
 G61  H25  C25  H23  108.49  3.000
 G61  H24  C25  H23  107.54  3.000
 G61  H25  C25  C24  112.52  3.000
 G61  H24  C25  C24  109.17  3.000
 G61  H23  C25  C24  111.30  3.000
 G61  H28  C26  H27  107.99  3.000
 G61  H28  C26  H26  108.44  3.000
 G61  H27  C26  H26  107.78  3.000
 G61  H28  C26  C24  111.32  3.000
 G61  H27  C26  C24  109.87  3.000
 G61  H26  C26  C24  111.32  3.000
 G61  H31  C27  H30  107.33  3.000
 G61  H31  C27  H29  108.57  3.000
 G61  H30  C27  H29  108.06  3.000
 G61  H31  C27  C24  111.02  3.000
 G61  H30  C27  C24  109.21  3.000
 G61  H29  C27  C24  112.47  3.000
 G61  H33  C32  H32  107.00  3.000
 G61  H33  C32  C38  109.79  3.000
 G61  H32  C32  C38  110.38  3.000
 G61  H33  C32  C19  108.10  3.000
 G61  H32  C32  C19  110.36  3.000
 G61  C38  C32  C19  111.10  3.000
 G61  H34  C33  C38  119.32  3.000
 G61  H34  C33  C34  118.84  3.000
 G61  C38  C33  C34  121.81  3.000
 G61  C51  C34  C35  121.37  3.000
 G61  C35  C34  C33  118.72  3.000
 G61  C51  C34  C33  119.88  3.000
 G61  H35  C35  C36  119.68  3.000
 G61  H35  C35  C34  120.21  3.000
 G61  C36  C35  C34  120.10  3.000
 G61  H36  C36  C37  119.83  3.000
 G61  H36  C36  C35  119.78  3.000
 G61  C37  C36  C35  120.40  3.000
 G61  H37  C37  C38  119.63  3.000
 G61  H37  C37  C36  119.86  3.000
 G61  C38  C37  C36  120.51  3.000
 G61  C37  C38  C33  118.45  3.000
 G61  C37  C38  C32  120.79  3.000
 G61  C33  C38  C32  120.67  3.000
 G61  C56  C51  C52  119.95  3.000
 G61  C56  C51  C34  119.80  3.000
 G61  C52  C51  C34  120.22  3.000
 G61  H38  C52  C53  119.37  3.000
 G61  H38  C52  C51  120.75  3.000
 G61  C53  C52  C51  119.88  3.000
 G61  O61  C53  C54  123.32  3.000
 G61  C54  C53  C52  120.68  3.000
 G61  O61  C53  C52  116.01  3.000
 G61  H39  C54  C55  120.55  3.000
 G61  H39  C54  C53  120.48  3.000
 G61  C55  C54  C53  118.97  3.000
 G61  O63  C55  C56  116.02  3.000
 G61  O63  C55  C54  123.36  3.000
 G61  C56  C55  C54  120.62  3.000
 G61  H40  C56  C55  119.39  3.000
 G61  H40  C56  C51  120.67  3.000
 G61  C55  C56  C51  119.91  3.000
 G61  C62  O61  C53  118.99  3.000
 G61  H43  C62  H42  108.69  3.000
 G61  H43  C62  H41  108.87  3.000
 G61  H42  C62  H41  108.68  3.000
 G61  H43  C62  O61  112.04  3.000
 G61  H42  C62  O61  106.45  3.000
 G61  H41  C62  O61  111.99  3.000
 G61  C64  O63  C55  118.93  3.000
 G61  H46  C64  H45  108.73  3.000
 G61  H46  C64  H44  108.71  3.000
 G61  H45  C64  H44  108.80  3.000
 G61  H46  C64  O63  106.48  3.000
 G61  H45  C64  O63  111.95  3.000
 G61  H44  C64  O63  112.06  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
 G61  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G61  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G61  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 G61  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 G61  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G61  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G61  CONST_09  C36  C35  C34  C33     0.00   0.0  0
 G61  CONST_10  C36  C37  C38  C33     0.00   0.0  0
 G61  CONST_11  C53  C52  C51  C34   180.00   0.0  0
 G61  CONST_12  C55  C56  C51  C34   180.00   0.0  0
 G61  CONST_13  C37  C38  C33  C34     0.00   0.0  0
 G61  CONST_14  C37  C36  C35  C34     0.00   0.0  0
 G61  CONST_17  C38  C33  C34  C35     0.00   0.0  0
 G61  CONST_18  C38  C37  C36  C35     0.00   0.0  0
 G61  CONST_19  C51  C34  C35  C36   180.00   0.0  0
 G61  CONST_20  C51  C34  C33  C38   180.00   0.0  0
 G61  CONST_21  C54  C53  C52  C51     0.00   0.0  0
 G61  CONST_22  C54  C55  C56  C51     0.00   0.0  0
 G61  CONST_23  C55  C54  C53  C52     0.00   0.0  0
 G61  CONST_24  C55  C56  C51  C52     0.00   0.0  0
 G61  CONST_25  C56  C51  C52  C53     0.00   0.0  0
 G61  CONST_26  C56  C55  C54  C53     0.00   0.0  0
 G61  CONST_27  C4   C3   C2   O39   180.00   0.0  0
 G61  CONST_28  C6   C7   C2   O39   180.00   0.0  0
 G61  CONST_29  S8   C5   C4   C3    180.00   0.0  0
 G61  CONST_30  S8   C5   C6   C7    180.00   0.0  0
 G61  CONST_31  C34  C33  C38  C32   180.00   0.0  0
 G61  CONST_32  C36  C37  C38  C32   180.00   0.0  0
 G61  CONST_33  O61  C53  C52  C51   180.00   0.0  0
 G61  CONST_34  O63  C55  C56  C51   180.00   0.0  0
 G61  CONST_35  O63  C55  C54  C53   180.00   0.0  0
 G61  CONST_36  O61  C53  C54  C55   180.00   0.0  0
 G61  CONST_37  H5   C4   C3   C2    180.00   0.0  0
 G61  CONST_38  H6   C6   C7   C2    180.00   0.0  0
 G61  CONST_39  H7   C7   C2   C3    180.00   0.0  0
 G61  CONST_40  H4   C3   C4   C5    180.00   0.0  0
 G61  CONST_41  H35  C35  C34  C33   180.00   0.0  0
 G61  CONST_42  H37  C37  C38  C33   180.00   0.0  0
 G61  CONST_43  H38  C52  C51  C34     0.00   0.0  0
 G61  CONST_44  H40  C56  C51  C34     0.00   0.0  0
 G61  CONST_45  H36  C36  C35  C34   180.00   0.0  0
 G61  CONST_46  H34  C33  C34  C35   180.00   0.0  0
 G61  CONST_47  H39  C54  C53  C52   180.00   0.0  0
 G61  Var_01    C3   C2   O39  C40    -0.70  30.0  3
 G61  Var_02    O10  S8   C5   C4    -24.88  30.0  2
 G61  Var_03    C33  C38  C32  C19    96.42  30.0  2
 G61  Var_04    C12  N11  S8   C5   -100.79  30.0  1
 G61  Var_05    H1   C40  O39  C2   -179.05  30.0  3
 G61  Var_06    H41  C62  O61  C53    60.46  30.0  3
 G61  Var_07    H44  C64  O63  C55   -60.85  30.0  3
 G61  Var_08    C13  C12  N11  S8     74.63  30.0  1
 G61  Var_09    C17  C16  N11  S8     91.87  30.0  3
 G61  Var_10    C15  C13  C12  N11   177.21  30.0  2
 G61  Var_11    O22  C21  N20  C19    -1.32  30.0  3
 G61  Var_12    C27  C24  O23  C21   -68.08  30.0  3
 G61  Var_13    H14  C15  C13  C12    57.48  30.0  3
 G61  Var_14    H11  C14  C13  C12    62.80  30.0  3
 G61  Var_15    H29  C27  C24  O23    65.22  30.0  3
 G61  Var_16    H23  C25  C24  O23    49.22  30.0  3
 G61  Var_17    H26  C26  C24  O23    59.84  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
 G61  chir_01  C17  C19  O18  C16  positiv
 G61  chir_02  C19  N20  C32  C17  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G61  plan-1  O39  0.020
 G61  plan-1  C2   0.020
 G61  plan-1  C3   0.020
 G61  plan-1  C4   0.020
 G61  plan-1  C5   0.020
 G61  plan-1  C6   0.020
 G61  plan-1  C7   0.020
 G61  plan-1  S8   0.020
 G61  plan-1  H4   0.020
 G61  plan-1  H5   0.020
 G61  plan-1  H6   0.020
 G61  plan-1  H7   0.020
 G61  plan-2  C32  0.020
 G61  plan-2  C33  0.020
 G61  plan-2  C34  0.020
 G61  plan-2  C35  0.020
 G61  plan-2  C36  0.020
 G61  plan-2  C37  0.020
 G61  plan-2  C38  0.020
 G61  plan-2  C51  0.020
 G61  plan-2  H35  0.020
 G61  plan-2  H36  0.020
 G61  plan-2  H37  0.020
 G61  plan-2  H34  0.020
 G61  plan-3  C34  0.020
 G61  plan-3  C51  0.020
 G61  plan-3  C52  0.020
 G61  plan-3  C53  0.020
 G61  plan-3  C54  0.020
 G61  plan-3  C55  0.020
 G61  plan-3  C56  0.020
 G61  plan-3  O61  0.020
 G61  plan-3  O63  0.020
 G61  plan-3  H38  0.020
 G61  plan-3  H39  0.020
 G61  plan-3  H40  0.020
 G61  plan-4  N20  0.020
 G61  plan-4  C21  0.020
 G61  plan-4  O22  0.020
 G61  plan-4  O23  0.020

