# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 14:51:09 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F
#
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
 7H5  7H5  '(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid'  ligand  72  43  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7H5
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
 7H5  C4   C   C     0   0.532  14.7028   -3.9326  17.8066
 7H5  C5   C   CH2   0  -0.423  11.1029   -5.9676  20.2598
 7H5  C6   C   CH2   0  -0.304  10.6611   -7.2820  20.8861
 7H5  C7   C   CR6   0   0.592   9.1156   -9.0557  20.1861
 7H5  C3   C   CH2   0  -0.461  12.4718   -4.8487  18.4415
 7H5  C2   C   CH1   0  -0.192  13.8311   -5.1655  17.7675
 7H5  C1   C   CH2   0  -0.281  13.4649   -6.6599  19.5541
 7H5  O    O   O     0  -0.460  14.6396   -3.0539  16.9791
 7H5  C    C   CT    0  -0.124  12.0788   -6.1677  19.1091
 7H5  N    N   NH1   0  -0.596  14.3832   -6.3098  18.4792
 7H5  O4   O   OS    0  -0.664   3.7426  -15.0895  16.5507
 7H5  O3   O   OS    0  -0.665   3.1050  -12.6625  16.3948
 7H5  C25  C   CH3   0  -0.804   5.6522  -13.3037  16.2641
 7H5  C23  C   CR6   0  -0.204   4.1453  -13.5498  18.6375
 7H5  C22  C   CR16  0  -0.239   4.4178  -14.6816  19.3937
 7H5  C21  C   CR16  0  -0.228   4.4057  -14.5702  20.7746
 7H5  C20  C   CR16  0  -0.297   4.1192  -13.3555  21.3812
 7H5  C24  C   CR16  0  -0.274   3.8878  -12.3246  19.2318
 7H5  C19  C   CR6   0   0.065   3.8768  -12.2126  20.6217
 7H5  C14  C   CR6   0   0.057   3.5336  -10.8987  21.2167
 7H5  C15  C   CR16  0  -0.246   2.3860  -10.2751  20.7221
 7H5  C16  C   CR6   0  -0.034   2.0243   -9.0159  21.1595
 7H5  CL   CL  CL    0  -0.116   0.5912   -8.2785  20.5335
 7H5  C17  C   CR16  0  -0.204   2.7987   -8.3353  22.0835
 7H5  C18  C   CR16  0  -0.283   3.9325   -8.9526  22.5780
 7H5  C13  C   CR6   0   0.068   4.3063  -10.2356  22.1794
 7H5  C11  C   CH1   0  -0.284   5.5757  -10.8200  22.7509
 7H5  C12  C   CT    0   1.028   5.4687  -11.1340  24.2392
 7H5  F2   F   F     0  -0.297   5.3362  -10.0466  25.0016
 7H5  F1   F   F     0  -0.298   4.4083  -11.9148  24.4757
 7H5  O2   O   O2    0  -0.489   6.6494   -9.9062  22.6480
 7H5  C9   C   CR6   0   0.588   7.3685   -9.9279  21.5105
 7H5  C8   C   CR16  0  -0.563   8.3770   -8.9930  21.3843
 7H5  N2   N   N     0  -0.526   7.0728  -10.8418  20.6126
 7H5  C10  C   CR6   0   0.553   7.8470  -10.8358  19.5256
 7H5  N4   N   NH2   0  -0.824   7.5675  -11.7747  18.5883
 7H5  N3   N   N     0  -0.539   8.8351   -9.9948  19.2714
 7H5  N1   N   NT    0  -0.497  10.1176   -8.1925  19.8921
 7H5  C26  C   CH2   0  -0.306  10.9881   -8.4305  18.7487
 7H5  C27  C   CH2   0  -0.426  11.4328   -7.1258  18.1072
 7H5  O1   O   OH1   0  -0.579  15.4998   -3.8800  18.8627
 7H5  H1   H   HCH2  0   0.240  11.5569   -5.3493  21.0392
 7H5  H2   H   HCH2  0   0.238  10.2197   -5.4290  19.9017
 7H5  H3   H   HCH2  0   0.266   9.9120   -7.0651  21.6415
 7H5  H4   H   HCH2  0   0.236  11.5031   -7.7582  21.4046
 7H5  H5   H   HCH2  0   0.253  12.5878   -4.0782  19.2104
 7H5  H6   H   HCH2  0   0.260  11.7336   -4.4856  17.7262
 7H5  H7   H   HCH1  0   0.278  13.6753   -5.4029  16.7123
 7H5  H8   H   HCH2  0   0.224  13.7506   -6.1445  20.4784
 7H5  H9   H   HCH2  0   0.242  13.5190   -7.7298  19.7604
 7H5  H10  H   HNH1  0   0.360  14.4904   -7.0854  17.8422
 7H5  H12  H   HCH3  0   0.295   5.9099  -12.2842  16.5411
 7H5  H13  H   HCH3  0   0.294   6.3708  -14.0087  16.6763
 7H5  H14  H   HCH3  0   0.320   5.6216  -13.4000  15.1790
 7H5  H15  H   HCR6  0   0.289   4.6181  -15.6354  18.9252
 7H5  H16  H   HCR6  0   0.280   4.5948  -15.4419  21.3857
 7H5  H17  H   HCR6  0   0.273   4.0608  -13.3168  22.4597
 7H5  H18  H   HCR6  0   0.291   3.6898  -11.4512  18.6240
 7H5  H19  H   HCR6  0   0.289   1.7703  -10.7873  19.9947
 7H5  H20  H   HCR6  0   0.288   2.5299   -7.3413  22.4125
 7H5  H21  H   HCR6  0   0.277   4.5416   -8.3990  23.2787
 7H5  H22  H   HCH1  0   0.320   5.8275  -11.7538  22.2431
 7H5  H23  H   HCR6  0   0.275   8.5614   -8.2861  22.1764
 7H5  H24  H   HNH2  0   0.392   8.2903  -11.9761  17.9175
 7H5  H25  H   HNH2  0   0.388   7.0316  -12.5676  18.9002
 7H5  H26  H   HCH2  0   0.273  10.4563   -9.0345  18.0212
 7H5  H27  H   HCH2  0   0.227  11.8605   -9.0151  19.0694
 7H5  H28  H   HCH2  0   0.243  12.1138   -7.3636  17.2850
 7H5  H29  H   HCH2  0   0.236  10.5628   -6.6366  17.6579
 7H5  H30  H   HOH1  0   0.478  15.9840   -3.0405  18.8626
 7H5  F    F   F     0  -0.299   6.5530  -11.7836  24.6699
 7H5  S    S   S     0   1.218   4.0278  -13.6922  16.8670

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
 7H5  C25  S    single    1.776  0.020  1.776
 7H5  O4   S    double    1.461  0.020  1.461
 7H5  O3   S    double    1.461  0.020  1.461
 7H5  O    C4   double    1.209  0.020  1.209
 7H5  S    C23  single    1.780  0.020  1.780
 7H5  N4   C10  single    1.356  0.020  1.356
 7H5  C4   C2   single    1.510  0.020  1.510
 7H5  C4   O1   single    1.324  0.020  1.324
 7H5  C27  C26  single    1.520  0.020  1.520
 7H5  C27  C    single    1.529  0.020  1.529
 7H5  C3   C2   single    1.550  0.020  1.550
 7H5  C3   C    single    1.530  0.020  1.530
 7H5  C2   N    single    1.456  0.020  1.456
 7H5  C26  N1   single    1.457  0.020  1.457
 7H5  C23  C22  aromatic  1.388  0.020  1.388
 7H5  C23  C24  aromatic  1.386  0.020  1.386
 7H5  N3   C10  aromatic  1.322  0.020  1.322
 7H5  N3   C7   aromatic  1.341  0.020  1.341
 7H5  C10  N2   aromatic  1.335  0.020  1.335
 7H5  C    C5   single    1.522  0.020  1.522
 7H5  C    C1   single    1.537  0.020  1.537
 7H5  C22  C21  aromatic  1.385  0.020  1.385
 7H5  N1   C7   single    1.355  0.020  1.355
 7H5  N1   C6   single    1.453  0.020  1.453
 7H5  C24  C19  aromatic  1.394  0.020  1.394
 7H5  C5   C6   single    1.522  0.020  1.522
 7H5  C7   C8   aromatic  1.409  0.020  1.409
 7H5  N    C1   single    1.456  0.020  1.456
 7H5  N2   C9   aromatic  1.315  0.020  1.315
 7H5  C21  C20  aromatic  1.388  0.020  1.388
 7H5  C8   C9   aromatic  1.381  0.020  1.381
 7H5  C19  C20  aromatic  1.394  0.020  1.394
 7H5  C19  C14  single    1.483  0.020  1.483
 7H5  C9   O2   single    1.346  0.020  1.346
 7H5  C15  C14  aromatic  1.397  0.020  1.397
 7H5  C15  C16  aromatic  1.381  0.020  1.381
 7H5  C14  C13  aromatic  1.401  0.020  1.401
 7H5  CL   C16  single    1.729  0.020  1.729
 7H5  C16  C17  aromatic  1.384  0.020  1.384
 7H5  O2   C11  single    1.414  0.020  1.414
 7H5  C13  C11  single    1.510  0.020  1.510
 7H5  C13  C18  aromatic  1.395  0.020  1.395
 7H5  C11  C12  single    1.525  0.020  1.525
 7H5  C17  C18  aromatic  1.382  0.020  1.382
 7H5  C12  F    single    1.335  0.020  1.335
 7H5  C12  F1   single    1.338  0.020  1.338
 7H5  C12  F2   single    1.335  0.020  1.335
 7H5  C5   H1   single    0.970  0.020  1.090
 7H5  C5   H2   single    0.970  0.020  1.090
 7H5  C6   H3   single    0.970  0.020  1.090
 7H5  C6   H4   single    0.970  0.020  1.090
 7H5  C3   H5   single    0.970  0.020  1.090
 7H5  C3   H6   single    0.970  0.020  1.090
 7H5  C2   H7   single    0.970  0.020  1.090
 7H5  C1   H8   single    0.970  0.020  1.090
 7H5  C1   H9   single    0.970  0.020  1.090
 7H5  N    H10  single    0.890  0.020  1.040
 7H5  C25  H12  single    0.970  0.020  1.090
 7H5  C25  H13  single    0.970  0.020  1.090
 7H5  C25  H14  single    0.970  0.020  1.090
 7H5  C22  H15  single    0.930  0.020  1.080
 7H5  C21  H16  single    0.930  0.020  1.080
 7H5  C20  H17  single    0.930  0.020  1.080
 7H5  C24  H18  single    0.930  0.020  1.080
 7H5  C15  H19  single    0.930  0.020  1.080
 7H5  C17  H20  single    0.930  0.020  1.080
 7H5  C18  H21  single    0.930  0.020  1.080
 7H5  C11  H22  single    0.970  0.020  1.090
 7H5  C8   H23  single    0.930  0.020  1.080
 7H5  N4   H24  single    0.890  0.020  1.040
 7H5  N4   H25  single    0.890  0.020  1.040
 7H5  C26  H26  single    0.970  0.020  1.090
 7H5  C26  H27  single    0.970  0.020  1.090
 7H5  C27  H28  single    0.970  0.020  1.090
 7H5  C27  H29  single    0.970  0.020  1.090
 7H5  O1   H30  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
 7H5  O1   C4   O    123.28  3.000
 7H5  O1   C4   C2   113.61  3.000
 7H5  O    C4   C2   123.06  3.000
 7H5  H2   C5   H1   106.86  3.000
 7H5  H2   C5   C    109.55  3.000
 7H5  H1   C5   C    110.30  3.000
 7H5  H2   C5   C6   108.99  3.000
 7H5  H1   C5   C6   108.40  3.000
 7H5  C    C5   C6   112.57  3.000
 7H5  H4   C6   H3   106.69  3.000
 7H5  H4   C6   N1   109.77  3.000
 7H5  H3   C6   N1   110.05  3.000
 7H5  H4   C6   C5   110.27  3.000
 7H5  H3   C6   C5   108.31  3.000
 7H5  N1   C6   C5   111.61  3.000
 7H5  N1   C7   N3   116.93  3.000
 7H5  N1   C7   C8   122.95  3.000
 7H5  N3   C7   C8   120.11  3.000
 7H5  H6   C3   H5   107.35  3.000
 7H5  H6   C3   C    113.55  3.000
 7H5  H5   C3   C    109.12  3.000
 7H5  H6   C3   C2   112.12  3.000
 7H5  H5   C3   C2   110.88  3.000
 7H5  C    C3   C2   103.82  3.000
 7H5  H7   C2   N    110.81  3.000
 7H5  H7   C2   C3   109.83  3.000
 7H5  N    C2   C3   106.29  3.000
 7H5  H7   C2   C4   106.54  3.000
 7H5  N    C2   C4   114.20  3.000
 7H5  C3   C2   C4   109.15  3.000
 7H5  H9   C1   H8   106.79  3.000
 7H5  H9   C1   N    110.12  3.000
 7H5  H8   C1   N    110.18  3.000
 7H5  H9   C1   C    114.43  3.000
 7H5  H8   C1   C    109.19  3.000
 7H5  N    C1   C    106.14  3.000
 7H5  C27  C    C1   111.72  3.000
 7H5  C1   C    C3    99.84  3.000
 7H5  C27  C    C3   111.27  3.000
 7H5  C1   C    C5   113.67  3.000
 7H5  C3   C    C5   112.41  3.000
 7H5  C27  C    C5   107.87  3.000
 7H5  H10  N    C1   110.37  3.000
 7H5  H10  N    C2   109.61  3.000
 7H5  C1   N    C2   108.09  3.000
 7H5  H14  C25  H13  109.79  3.000
 7H5  H14  C25  H12  110.07  3.000
 7H5  H13  C25  H12  110.77  3.000
 7H5  H14  C25  S    107.04  3.000
 7H5  H13  C25  S    109.50  3.000
 7H5  H12  C25  S    109.60  3.000
 7H5  C24  C23  C22  121.58  3.000
 7H5  C24  C23  S    119.01  3.000
 7H5  C22  C23  S    119.31  3.000
 7H5  H15  C22  C21  120.29  3.000
 7H5  H15  C22  C23  121.30  3.000
 7H5  C21  C22  C23  118.40  3.000
 7H5  H16  C21  C20  119.65  3.000
 7H5  H16  C21  C22  119.80  3.000
 7H5  C20  C21  C22  120.53  3.000
 7H5  H17  C20  C19  120.34  3.000
 7H5  H17  C20  C21  118.60  3.000
 7H5  C19  C20  C21  121.03  3.000
 7H5  H18  C24  C19  119.57  3.000
 7H5  H18  C24  C23  120.43  3.000
 7H5  C19  C24  C23  120.00  3.000
 7H5  C14  C19  C24  118.23  3.000
 7H5  C14  C19  C20  123.25  3.000
 7H5  C24  C19  C20  118.42  3.000
 7H5  C13  C14  C15  119.02  3.000
 7H5  C13  C14  C19  124.57  3.000
 7H5  C15  C14  C19  116.35  3.000
 7H5  H19  C15  C16  119.70  3.000
 7H5  H19  C15  C14  119.62  3.000
 7H5  C16  C15  C14  120.67  3.000
 7H5  C17  C16  CL   119.71  3.000
 7H5  C17  C16  C15  120.87  3.000
 7H5  CL   C16  C15  119.42  3.000
 7H5  H20  C17  C18  120.38  3.000
 7H5  H20  C17  C16  121.07  3.000
 7H5  C18  C17  C16  118.55  3.000
 7H5  H21  C18  C13  120.35  3.000
 7H5  H21  C18  C17  117.74  3.000
 7H5  C13  C18  C17  121.90  3.000
 7H5  C11  C13  C18  118.25  3.000
 7H5  C18  C13  C14  118.94  3.000
 7H5  C11  C13  C14  122.72  3.000
 7H5  H22  C11  O2   110.10  3.000
 7H5  H22  C11  C12  107.09  3.000
 7H5  O2   C11  C12  104.92  3.000
 7H5  H22  C11  C13  110.41  3.000
 7H5  C12  C11  C13  112.97  3.000
 7H5  O2   C11  C13  111.15  3.000
 7H5  F1   C12  F2   107.20  3.000
 7H5  F2   C12  C11  113.37  3.000
 7H5  F1   C12  C11  110.38  3.000
 7H5  F2   C12  F    107.02  3.000
 7H5  F1   C12  F    107.62  3.000
 7H5  C11  C12  F    110.98  3.000
 7H5  C9   O2   C11  117.19  3.000
 7H5  N2   C9   C8   124.92  3.000
 7H5  C8   C9   O2   117.17  3.000
 7H5  N2   C9   O2   117.91  3.000
 7H5  H23  C8   C9   120.13  3.000
 7H5  H23  C8   C7   124.37  3.000
 7H5  C9   C8   C7   115.50  3.000
 7H5  C10  N2   C9   115.00  3.000
 7H5  N3   C10  N4   117.49  3.000
 7H5  N3   C10  N2   126.37  3.000
 7H5  N4   C10  N2   116.13  3.000
 7H5  H25  N4   H24  115.55  3.000
 7H5  H25  N4   C10  116.17  3.000
 7H5  H24  N4   C10  116.83  3.000
 7H5  C10  N3   C7   118.08  3.000
 7H5  C26  N1   C7   120.55  3.000
 7H5  C7   N1   C6   121.82  3.000
 7H5  C26  N1   C6   114.56  3.000
 7H5  H27  C26  H26  106.80  3.000
 7H5  H27  C26  C27  110.35  3.000
 7H5  H26  C26  C27  109.76  3.000
 7H5  H27  C26  N1   109.42  3.000
 7H5  H26  C26  N1   108.93  3.000
 7H5  C27  C26  N1   111.45  3.000
 7H5  H29  C27  H28  106.47  3.000
 7H5  H29  C27  C26  108.92  3.000
 7H5  H28  C27  C26  108.22  3.000
 7H5  H29  C27  C    108.94  3.000
 7H5  H28  C27  C    111.45  3.000
 7H5  C26  C27  C    112.63  3.000
 7H5  H30  O1   C4   109.58  3.000
 7H5  C23  S    C25  105.06  3.000
 7H5  C23  S    O3   107.86  3.000
 7H5  C25  S    O3   108.29  3.000
 7H5  C23  S    O4   107.75  3.000
 7H5  O3   S    O4   118.74  3.000
 7H5  C25  S    O4   108.32  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
 7H5  CONST_01  N2   C10  N3   C7      0.00   0.0  0
 7H5  CONST_02  N2   C9   C8   C7      0.00   0.0  0
 7H5  CONST_03  C20  C21  C22  C23     0.00   0.0  0
 7H5  CONST_04  C20  C19  C24  C23     0.00   0.0  0
 7H5  CONST_05  C14  C19  C24  C23   180.00   0.0  0
 7H5  CONST_06  C19  C24  C23  C22     0.00   0.0  0
 7H5  CONST_07  C19  C20  C21  C22     0.00   0.0  0
 7H5  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 7H5  CONST_09  C24  C19  C20  C21     0.00   0.0  0
 7H5  CONST_10  C14  C19  C20  C21   180.00   0.0  0
 7H5  CONST_15  C16  C15  C14  C19   180.00   0.0  0
 7H5  CONST_16  C18  C13  C14  C19   180.00   0.0  0
 7H5  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 7H5  CONST_18  C17  C18  C13  C14     0.00   0.0  0
 7H5  CONST_19  C18  C13  C14  C15     0.00   0.0  0
 7H5  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 7H5  CONST_21  C13  C14  C15  C16     0.00   0.0  0
 7H5  CONST_22  C13  C18  C17  C16     0.00   0.0  0
 7H5  CONST_23  N3   C10  N2   C9      0.00   0.0  0
 7H5  CONST_24  N3   C7   C8   C9      0.00   0.0  0
 7H5  CONST_25  C10  N3   C7   C8      0.00   0.0  0
 7H5  CONST_26  C10  N2   C9   C8      0.00   0.0  0
 7H5  CONST_27  N1   C7   C8   C9    180.00   0.0  0
 7H5  CONST_28  N1   C7   N3   C10   180.00   0.0  0
 7H5  CONST_29  N4   C10  N3   C7    180.00   0.0  0
 7H5  CONST_30  O2   C9   C8   C7    180.00   0.0  0
 7H5  CONST_31  C21  C22  C23  S     180.00   0.0  0
 7H5  CONST_32  C19  C24  C23  S     180.00   0.0  0
 7H5  CONST_33  C11  C13  C14  C19     0.00   0.0  0
 7H5  CONST_34  CL   C16  C15  C14   180.00   0.0  0
 7H5  CONST_35  C11  C13  C14  C15   180.00   0.0  0
 7H5  CONST_36  C18  C17  C16  CL    180.00   0.0  0
 7H5  CONST_37  C11  C13  C18  C17   180.00   0.0  0
 7H5  CONST_38  C10  N2   C9   O2    180.00   0.0  0
 7H5  CONST_39  N4   C10  N2   C9    180.00   0.0  0
 7H5  CONST_40  H16  C21  C22  C23   180.00   0.0  0
 7H5  CONST_41  H18  C24  C23  C22   180.00   0.0  0
 7H5  CONST_42  H17  C20  C21  C22   180.00   0.0  0
 7H5  CONST_43  H15  C22  C21  C20   180.00   0.0  0
 7H5  CONST_44  H19  C15  C14  C19     0.00   0.0  0
 7H5  CONST_45  H21  C18  C13  C14   180.00   0.0  0
 7H5  CONST_46  H20  C17  C16  C15   180.00   0.0  0
 7H5  CONST_47  H23  C8   C9   N2    180.00   0.0  0
 7H5  CONST_50  H30  O1   C4   C2    180.00   0.0  0
 7H5  Var_01    C26  C27  C    C5    -54.37  30.0  1
 7H5  Var_02    C2   C3   C    C5    157.09  30.0  3
 7H5  Var_03    N    C1   C    C5   -158.59  30.0  3
 7H5  Var_04    C26  N1   C6   C5     53.03  30.0  1
 7H5  Var_05    C27  C26  N1   C6    -52.91  30.0  1
 7H5  Var_06    N3   C7   N1   C6   -169.51  30.0  2
 7H5  Var_07    C27  C    C5   C6     54.37  30.0  1
 7H5  Var_08    C    C1   N    C2     25.89  30.0  1
 7H5  Var_09    N1   C26  C27  C      54.01  30.0  1
 7H5  Var_10    N1   C6   C5   C     -54.30  30.0  1
 7H5  Var_11    C22  C23  S    O4     21.48  30.0  2
 7H5  Var_12    N2   C9   O2   C11    -3.78  30.0  1
 7H5  Var_13    H12  C25  S    C23   -61.71  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
 7H5  chir_01  C2   C4  C3   N    positiv
 7H5  chir_02  C11  O2  C13  C12  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
 7H5  plan-1  C23  0.020
 7H5  plan-1  C22  0.020
 7H5  plan-1  C21  0.020
 7H5  plan-1  C20  0.020
 7H5  plan-1  C24  0.020
 7H5  plan-1  C19  0.020
 7H5  plan-1  C14  0.020
 7H5  plan-1  H15  0.020
 7H5  plan-1  H16  0.020
 7H5  plan-1  H17  0.020
 7H5  plan-1  H18  0.020
 7H5  plan-1  S    0.020
 7H5  plan-2  C19  0.020
 7H5  plan-2  C14  0.020
 7H5  plan-2  C15  0.020
 7H5  plan-2  C16  0.020
 7H5  plan-2  CL   0.020
 7H5  plan-2  C17  0.020
 7H5  plan-2  C18  0.020
 7H5  plan-2  C13  0.020
 7H5  plan-2  C11  0.020
 7H5  plan-2  H19  0.020
 7H5  plan-2  H20  0.020
 7H5  plan-2  H21  0.020
 7H5  plan-3  C7   0.020
 7H5  plan-3  O2   0.020
 7H5  plan-3  C9   0.020
 7H5  plan-3  C8   0.020
 7H5  plan-3  N2   0.020
 7H5  plan-3  C10  0.020
 7H5  plan-3  N4   0.020
 7H5  plan-3  N3   0.020
 7H5  plan-3  N1   0.020
 7H5  plan-3  H23  0.020
 7H5  plan-4  C10  0.020
 7H5  plan-4  N4   0.020
 7H5  plan-4  H24  0.020
 7H5  plan-4  H25  0.020
 7H5  plan-5  C4   0.020
 7H5  plan-5  C2   0.020
 7H5  plan-5  O    0.020
 7H5  plan-5  O1   0.020
 7H5  plan-5  H30  0.020

