# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 09:03:08 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5
#
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
 7HC  7HC  (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide  ligand  72  38  .  2022-07-23  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_7HC
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
 7HC  O3   O   O     0  -0.440   2.3252  -0.4791   2.4954
 7HC  C9   C   CH1   0  -0.043  -4.2007  -1.0225   0.3201
 7HC  C8   C   C     0   0.556  -2.2136   0.1842   1.1461
 7HC  O1   O   O     0  -0.480  -2.6833   1.2943   0.9546
 7HC  C12  C   CH1   0   0.086  -6.8273  -2.3350   0.0349
 7HC  C13  C   CH2   0  -0.483  -6.6698  -1.0229   0.7957
 7HC  C11  C   CH2   0  -0.464  -5.7660  -2.4451  -1.0486
 7HC  C10  C   CH2   0  -0.464  -4.3649  -2.3226  -0.4607
 7HC  N1   N   NR15  0  -0.565  -0.3079   1.1149   2.3951
 7HC  C14  C   CH2   0  -0.441  -5.2748  -0.9048   1.4008
 7HC  C15  C   CR15  0  -0.346   0.1203  -0.1180   0.3531
 7HC  O2   O   OH1   0  -0.678  -8.0935  -2.4507  -0.5809
 7HC  C7   C   CR15  0  -0.194  -0.7797  -0.0159   1.6249
 7HC  C5   C   CH2   0  -0.437   1.5061   2.8327   2.2915
 7HC  C4   C   CH3   0  -0.650   0.2043   3.5412   4.3592
 7HC  C2   C   CT    0  -0.068   0.8504   4.0049   3.0522
 7HC  C1   C   CH3   0  -0.642   1.9660   4.9983   3.3910
 7HC  C25  C   CR16  0  -0.267   4.3063   1.3964  -1.3697
 7HC  C26  C   CR6   0  -0.054   3.8294   2.1412  -2.4435
 7HC  C24  C   CR56  0   0.374   3.3764   1.0212  -0.4201
 7HC  N2   N   NH1   0  -0.640  -2.8619  -0.9583   0.8733
 7HC  C23  C   CR5   0   0.581   2.4262   0.1169   1.4429
 7HC  C22  C   C     0  -0.299   1.3084   0.8168   0.6712
 7HC  C21  C   CR6   0   0.617   0.6296  -1.7553  -1.4688
 7HC  C19  C   CR16  0  -0.224   1.1933  -4.0533  -1.0820
 7HC  C20  C   CR6   0  -0.227   0.9802  -3.0032  -1.9581
 7HC  C18  C   CR16  0  -0.258   1.0484  -3.8299   0.2779
 7HC  C16  C   CR6   0  -0.048   0.4826  -1.5032  -0.1105
 7HC  C28  C   CR16  0  -0.356   1.5863   2.0957  -1.5961
 7HC  C29  C   CR56  0   0.155   2.0285   1.3587  -0.5196
 7HC  N3   N   NR15  0  -0.741   3.5791   0.2909   0.7403
 7HC  C17  C   CR16  0  -0.294   0.6988  -2.5756   0.7539
 7HC  C27  C   CR16  0  -0.220   2.4958   2.4966  -2.5728
 7HC  C3   C   CH3   0  -0.663  -0.1948   4.7043   2.1826
 7HC  C6   C   CR15  0  -0.054   0.5828   1.8821   1.5513
 7HC  F    F   F     0  -0.287   0.4201  -0.7745  -2.3510
 7HC  CL1  CL  CL    0  -0.093   1.1393  -3.2224  -3.6602
 7HC  H1   H   HCH1  0   0.238  -4.3132  -0.1843  -0.3737
 7HC  H2   H   HCH1  0   0.186  -6.6711  -3.1602   0.7481
 7HC  H3   H   HCH2  0   0.220  -6.8474  -0.1889   0.1073
 7HC  H4   H   HCH2  0   0.239  -7.4226  -0.9510   1.5862
 7HC  H5   H   HCH2  0   0.243  -5.8618  -3.3979  -1.5749
 7HC  H6   H   HCH2  0   0.222  -5.9253  -1.6527  -1.7882
 7HC  H7   H   HCH2  0   0.249  -3.6181  -2.3758  -1.2562
 7HC  H8   H   HCH2  0   0.225  -4.1770  -3.1692   0.2103
 7HC  H9   H   HNR5  0   0.359   0.1972   0.7780   3.2044
 7HC  H11  H   HCH2  0   0.220  -5.1207  -1.6966   2.1420
 7HC  H12  H   HCH2  0   0.244  -5.1710   0.0466   1.9258
 7HC  H13  H   HCR5  0   0.293  -0.4116   0.3779  -0.4628
 7HC  H14  H   HOH1  0   0.446  -8.7678  -2.3783   0.1020
 7HC  H15  H   HCR5  0   0.281  -0.7244  -0.9176   2.2364
 7HC  H16  H   HCH2  0   0.237   2.1818   3.2664   1.5462
 7HC  H17  H   HCH2  0   0.231   2.1378   2.2743   2.9923
 7HC  H18  H   HCH3  0   0.215   0.9308   3.0320   4.9973
 7HC  H19  H   HCH3  0   0.220  -0.1838   4.3953   4.9189
 7HC  H20  H   HCH3  0   0.236  -0.6227   2.8565   4.1793
 7HC  H21  H   HCH3  0   0.221   2.4267   5.4017   2.4863
 7HC  H22  H   HCH3  0   0.224   1.5809   5.8390   3.9726
 7HC  H23  H   HCH3  0   0.222   2.7529   4.5234   3.9820
 7HC  H24  H   HCR6  0   0.290   5.3507   1.1285  -1.2870
 7HC  H25  H   HNH1  0   0.392  -2.4270  -1.8312   1.1300
 7HC  H26  H   HCR6  0   0.291   1.4656  -5.0287  -1.4608
 7HC  H27  H   HCR6  0   0.274   1.2077  -4.6427   0.9727
 7HC  H28  H   HCR6  0   0.261   0.5431   2.3668  -1.7014
 7HC  H29  H   HNR5  0   0.415   4.4722  -0.0696   1.0423
 7HC  H30  H   HCR6  0   0.270   0.5967  -2.4383   1.8208
 7HC  H31  H   HCR6  0   0.279   2.1634   3.0739  -3.4239
 7HC  H32  H   HCH3  0   0.233  -1.0574   4.0629   1.9919
 7HC  H33  H   HCH3  0   0.228  -0.5589   5.6076   2.6758
 7HC  H34  H   HCH3  0   0.220   0.2253   5.0016   1.2186
 7HC  H35  H   HCR5  0   0.253  -0.0260   2.4623   0.8475
 7HC  CL2  CL  CL    0  -0.125   4.9557   2.6405  -3.6635

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
 7HC  C1   C2   single    1.532  0.020  1.532
 7HC  C25  C24  aromatic  1.381  0.020  1.381
 7HC  C25  C26  aromatic  1.391  0.020  1.391
 7HC  N3   C24  single    1.386  0.020  1.386
 7HC  N3   C23  single    1.361  0.020  1.361
 7HC  CL2  C26  single    1.734  0.020  1.734
 7HC  C24  C29  aromatic  1.393  0.020  1.393
 7HC  O3   C23  double    1.214  0.020  1.214
 7HC  C26  C27  aromatic  1.386  0.020  1.386
 7HC  C23  C22  single    1.528  0.020  1.528
 7HC  C5   C2   single    1.544  0.020  1.544
 7HC  C5   C6   single    1.518  0.020  1.518
 7HC  C2   C4   single    1.530  0.020  1.530
 7HC  C2   C3   single    1.529  0.020  1.529
 7HC  C29  C22  single    1.493  0.020  1.493
 7HC  C29  C28  aromatic  1.378  0.020  1.378
 7HC  C27  C28  aromatic  1.393  0.020  1.393
 7HC  C22  C6   single    1.561  0.020  1.561
 7HC  C22  C15  single    1.545  0.020  1.545
 7HC  C6   N1   single    1.447  0.020  1.447
 7HC  N1   C7   single    1.447  0.020  1.447
 7HC  C18  C17  aromatic  1.386  0.020  1.386
 7HC  C18  C19  aromatic  1.386  0.020  1.386
 7HC  C17  C16  aromatic  1.394  0.020  1.394
 7HC  C19  C20  aromatic  1.384  0.020  1.384
 7HC  C15  C16  single    1.505  0.020  1.505
 7HC  C15  C7   single    1.561  0.020  1.561
 7HC  C16  C21  aromatic  1.389  0.020  1.389
 7HC  C7   C8   single    1.525  0.020  1.525
 7HC  C20  C21  aromatic  1.385  0.020  1.385
 7HC  C20  CL1  single    1.724  0.020  1.724
 7HC  C21  F    single    1.336  0.020  1.336
 7HC  C8   N2   single    1.342  0.020  1.342
 7HC  C8   O1   double    1.221  0.020  1.221
 7HC  N2   C9   single    1.450  0.020  1.450
 7HC  C14  C9   single    1.528  0.020  1.528
 7HC  C14  C13  single    1.525  0.020  1.525
 7HC  C9   C10  single    1.525  0.020  1.525
 7HC  C10  C11  single    1.524  0.020  1.524
 7HC  C13  C12  single    1.525  0.020  1.525
 7HC  C12  C11  single    1.521  0.020  1.521
 7HC  C12  O2   single    1.413  0.020  1.413
 7HC  C9   H1   single    0.970  0.020  1.090
 7HC  C12  H2   single    0.970  0.020  1.090
 7HC  C13  H3   single    0.970  0.020  1.090
 7HC  C13  H4   single    0.970  0.020  1.090
 7HC  C11  H5   single    0.970  0.020  1.090
 7HC  C11  H6   single    0.970  0.020  1.090
 7HC  C10  H7   single    0.970  0.020  1.090
 7HC  C10  H8   single    0.970  0.020  1.090
 7HC  N1   H9   single    0.890  0.020  1.040
 7HC  C14  H11  single    0.970  0.020  1.090
 7HC  C14  H12  single    0.970  0.020  1.090
 7HC  C15  H13  single    0.970  0.020  1.090
 7HC  O2   H14  single    0.850  0.020  0.980
 7HC  C7   H15  single    0.970  0.020  1.090
 7HC  C5   H16  single    0.970  0.020  1.090
 7HC  C5   H17  single    0.970  0.020  1.090
 7HC  C4   H18  single    0.970  0.020  1.090
 7HC  C4   H19  single    0.970  0.020  1.090
 7HC  C4   H20  single    0.970  0.020  1.090
 7HC  C1   H21  single    0.970  0.020  1.090
 7HC  C1   H22  single    0.970  0.020  1.090
 7HC  C1   H23  single    0.970  0.020  1.090
 7HC  C25  H24  single    0.930  0.020  1.080
 7HC  N2   H25  single    0.860  0.020  1.020
 7HC  C19  H26  single    0.930  0.020  1.080
 7HC  C18  H27  single    0.930  0.020  1.080
 7HC  C28  H28  single    0.930  0.020  1.080
 7HC  N3   H29  single    0.860  0.020  1.020
 7HC  C17  H30  single    0.930  0.020  1.080
 7HC  C27  H31  single    0.930  0.020  1.080
 7HC  C3   H32  single    0.970  0.020  1.090
 7HC  C3   H33  single    0.970  0.020  1.090
 7HC  C3   H34  single    0.970  0.020  1.090
 7HC  C6   H35  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
 7HC  H1   C9   N2   107.64  3.000
 7HC  H1   C9   C14  108.49  3.000
 7HC  N2   C9   C14  112.07  3.000
 7HC  H1   C9   C10  108.51  3.000
 7HC  C14  C9   C10  110.61  3.000
 7HC  N2   C9   C10  109.41  3.000
 7HC  N2   C8   C7   113.99  3.000
 7HC  N2   C8   O1   123.83  3.000
 7HC  C7   C8   O1   122.04  3.000
 7HC  H2   C12  O2   110.35  3.000
 7HC  H2   C12  C11  107.94  3.000
 7HC  O2   C12  C11  108.00  3.000
 7HC  H2   C12  C13  107.87  3.000
 7HC  O2   C12  C13  112.36  3.000
 7HC  C11  C12  C13  110.23  3.000
 7HC  H4   C13  H3   107.00  3.000
 7HC  H4   C13  C14  109.74  3.000
 7HC  H3   C13  C14  109.79  3.000
 7HC  H4   C13  C12  110.24  3.000
 7HC  H3   C13  C12  108.94  3.000
 7HC  C14  C13  C12  111.04  3.000
 7HC  H6   C11  H5   107.03  3.000
 7HC  H6   C11  C10  109.62  3.000
 7HC  H5   C11  C10  109.66  3.000
 7HC  H6   C11  C12  109.10  3.000
 7HC  H5   C11  C12  110.19  3.000
 7HC  C10  C11  C12  111.15  3.000
 7HC  H8   C10  H7   106.91  3.000
 7HC  H8   C10  C11  109.35  3.000
 7HC  H7   C10  C11  110.09  3.000
 7HC  H8   C10  C9   109.05  3.000
 7HC  H7   C10  C9   109.92  3.000
 7HC  C11  C10  C9   111.40  3.000
 7HC  H9   N1   C6   109.62  3.000
 7HC  H9   N1   C7   109.17  3.000
 7HC  C6   N1   C7   107.73  3.000
 7HC  H12  C14  H11  106.93  3.000
 7HC  H12  C14  C13  110.19  3.000
 7HC  H11  C14  C13  109.95  3.000
 7HC  H12  C14  C9   109.90  3.000
 7HC  H11  C14  C9   108.90  3.000
 7HC  C13  C14  C9   110.87  3.000
 7HC  H13  C15  C16  107.74  3.000
 7HC  H13  C15  C22  104.68  3.000
 7HC  C16  C15  C22  115.80  3.000
 7HC  H13  C15  C7   107.33  3.000
 7HC  C16  C15  C7   116.74  3.000
 7HC  C22  C15  C7   103.65  3.000
 7HC  H14  O2   C12  108.21  3.000
 7HC  H15  C7   C15  111.92  3.000
 7HC  H15  C7   N1   109.33  3.000
 7HC  C15  C7   N1   107.26  3.000
 7HC  H15  C7   C8   109.40  3.000
 7HC  C15  C7   C8   107.15  3.000
 7HC  N1   C7   C8   111.79  3.000
 7HC  H17  C5   H16  106.33  3.000
 7HC  H17  C5   C6   110.07  3.000
 7HC  H16  C5   C6   106.94  3.000
 7HC  H17  C5   C2   108.45  3.000
 7HC  H16  C5   C2   107.25  3.000
 7HC  C6   C5   C2   117.22  3.000
 7HC  H20  C4   H19  107.85  3.000
 7HC  H20  C4   H18  107.97  3.000
 7HC  H19  C4   H18  107.54  3.000
 7HC  H20  C4   C2   111.73  3.000
 7HC  H19  C4   C2   110.54  3.000
 7HC  H18  C4   C2   111.06  3.000
 7HC  C3   C2   C1   109.09  3.000
 7HC  C3   C2   C4   109.62  3.000
 7HC  C1   C2   C4   108.37  3.000
 7HC  C3   C2   C5   110.95  3.000
 7HC  C4   C2   C5   111.73  3.000
 7HC  C1   C2   C5   106.99  3.000
 7HC  H23  C1   H22  107.48  3.000
 7HC  H23  C1   H21  107.74  3.000
 7HC  H22  C1   H21  107.78  3.000
 7HC  H23  C1   C2   111.24  3.000
 7HC  H22  C1   C2   111.11  3.000
 7HC  H21  C1   C2   111.31  3.000
 7HC  H24  C25  C24  122.03  3.000
 7HC  H24  C25  C26  121.52  3.000
 7HC  C24  C25  C26  116.44  3.000
 7HC  CL2  C26  C27  119.05  3.000
 7HC  C27  C26  C25  122.62  3.000
 7HC  CL2  C26  C25  118.33  3.000
 7HC  N3   C24  C29  109.20  3.000
 7HC  C29  C24  C25  122.45  3.000
 7HC  N3   C24  C25  128.34  3.000
 7HC  H25  N2   C8   118.48  3.000
 7HC  H25  N2   C9   117.19  3.000
 7HC  C8   N2   C9   124.16  3.000
 7HC  N3   C23  C22  107.48  3.000
 7HC  C22  C23  O3   127.01  3.000
 7HC  N3   C23  O3   125.51  3.000
 7HC  C6   C22  C29  115.22  3.000
 7HC  C6   C22  C23  111.59  3.000
 7HC  C29  C22  C23  102.48  3.000
 7HC  C6   C22  C15   99.88  3.000
 7HC  C29  C22  C15  115.23  3.000
 7HC  C23  C22  C15  112.92  3.000
 7HC  F    C21  C16  119.72  3.000
 7HC  F    C21  C20  117.89  3.000
 7HC  C16  C21  C20  122.38  3.000
 7HC  H26  C19  C18  121.04  3.000
 7HC  H26  C19  C20  120.10  3.000
 7HC  C18  C19  C20  118.86  3.000
 7HC  CL1  C20  C19  120.96  3.000
 7HC  CL1  C20  C21  119.12  3.000
 7HC  C19  C20  C21  119.92  3.000
 7HC  H27  C18  C17  119.78  3.000
 7HC  H27  C18  C19  119.61  3.000
 7HC  C17  C18  C19  120.61  3.000
 7HC  C17  C16  C21  116.75  3.000
 7HC  C21  C16  C15  119.59  3.000
 7HC  C17  C16  C15  123.66  3.000
 7HC  H28  C28  C27  119.25  3.000
 7HC  H28  C28  C29  121.27  3.000
 7HC  C27  C28  C29  119.48  3.000
 7HC  C28  C29  C22  131.49  3.000
 7HC  C28  C29  C24  119.74  3.000
 7HC  C22  C29  C24  108.77  3.000
 7HC  H29  N3   C23  123.31  3.000
 7HC  H29  N3   C24  124.62  3.000
 7HC  C23  N3   C24  112.06  3.000
 7HC  H30  C17  C16  119.98  3.000
 7HC  H30  C17  C18  118.55  3.000
 7HC  C16  C17  C18  121.47  3.000
 7HC  H31  C27  C28  120.32  3.000
 7HC  H31  C27  C26  120.41  3.000
 7HC  C28  C27  C26  119.26  3.000
 7HC  H34  C3   H33  107.56  3.000
 7HC  H34  C3   H32  108.03  3.000
 7HC  H33  C3   H32  107.55  3.000
 7HC  H34  C3   C2   111.30  3.000
 7HC  H33  C3   C2   110.46  3.000
 7HC  H32  C3   C2   111.77  3.000
 7HC  H35  C6   C22  104.91  3.000
 7HC  H35  C6   C5   108.62  3.000
 7HC  C22  C6   C5   114.81  3.000
 7HC  H35  C6   N1   108.24  3.000
 7HC  C22  C6   N1   104.66  3.000
 7HC  C5   C6   N1   114.96  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
 7HC  CONST_01  C28  C29  C24  C25    0.00   0.0  0
 7HC  CONST_02  C28  C27  C26  C25    0.00   0.0  0
 7HC  CONST_03  C29  C24  C25  C26    0.00   0.0  0
 7HC  CONST_04  C29  C28  C27  C26    0.00   0.0  0
 7HC  CONST_05  C27  C26  C25  C24    0.00   0.0  0
 7HC  CONST_06  C27  C28  C29  C24    0.00   0.0  0
 7HC  CONST_07  C18  C17  C16  C21    0.00   0.0  0
 7HC  CONST_08  C18  C19  C20  C21    0.00   0.0  0
 7HC  CONST_09  C16  C17  C18  C19    0.00   0.0  0
 7HC  CONST_10  C16  C21  C20  C19    0.00   0.0  0
 7HC  CONST_11  C17  C18  C19  C20    0.00   0.0  0
 7HC  CONST_12  C17  C16  C21  C20    0.00   0.0  0
 7HC  CONST_13  C18  C17  C16  C15  180.00   0.0  0
 7HC  CONST_14  C20  C21  C16  C15  180.00   0.0  0
 7HC  CONST_15  C22  C29  C24  C25  180.00   0.0  0
 7HC  CONST_16  N3   C24  C29  C22    0.00   0.0  0
 7HC  CONST_17  C27  C28  C29  C22  180.00   0.0  0
 7HC  CONST_18  C22  C23  N3   C24    0.00   0.0  0
 7HC  CONST_19  F    C21  C16  C15    0.00   0.0  0
 7HC  CONST_20  CL2  C26  C25  C24  180.00   0.0  0
 7HC  CONST_21  F    C21  C20  C19  180.00   0.0  0
 7HC  CONST_22  CL1  C20  C19  C18  180.00   0.0  0
 7HC  CONST_23  CL1  C20  C21  C16  180.00   0.0  0
 7HC  CONST_24  CL2  C26  C27  C28  180.00   0.0  0
 7HC  CONST_25  F    C21  C16  C17  180.00   0.0  0
 7HC  CONST_26  C24  N3   C23  O3   180.00   0.0  0
 7HC  CONST_27  H30  C17  C16  C15    0.00   0.0  0
 7HC  CONST_28  H31  C27  C26  C25  180.00   0.0  0
 7HC  CONST_29  H28  C28  C27  C26  180.00   0.0  0
 7HC  CONST_30  H26  C19  C20  C21  180.00   0.0  0
 7HC  CONST_31  H27  C18  C19  C20  180.00   0.0  0
 7HC  CONST_32  H24  C25  C24  C29  180.00   0.0  0
 7HC  CONST_33  H29  N3   C23  C22  180.00   0.0  0
 7HC  CONST_34  C7   C8   N2   C9   180.00   0.0  0
 7HC  CONST_35  O1   C8   N2   C9     0.00   0.0  0
 7HC  CONST_36  H25  N2   C8   C7     0.00   0.0  0
 7HC  Var_01    C12  C13  C14  C9    57.04  30.0  1
 7HC  Var_02    C12  C11  C10  C9   -56.20  30.0  1
 7HC  Var_03    C6   C5   C2   C4    76.03  30.0  2
 7HC  Var_04    H21  C1   C2   C5    62.39  30.0  3
 7HC  Var_05    H18  C4   C2   C5    56.26  30.0  3
 7HC  Var_06    H32  C3   C2   C5    67.70  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
 7HC  chir_01  C9   N2   C14  C10  positiv
 7HC  chir_02  C12  O2   C13  C11  positiv
 7HC  chir_03  C15  C22  C16  C7   negativ
 7HC  chir_04  C7   N1   C15  C8   positiv
 7HC  chir_05  C22  C6   C29  C23  negativ
 7HC  chir_06  C6   N1   C5   C22  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
 7HC  plan-1  C15  0.020
 7HC  plan-1  C21  0.020
 7HC  plan-1  C19  0.020
 7HC  plan-1  C20  0.020
 7HC  plan-1  C18  0.020
 7HC  plan-1  C16  0.020
 7HC  plan-1  C17  0.020
 7HC  plan-1  F    0.020
 7HC  plan-1  CL1  0.020
 7HC  plan-1  H26  0.020
 7HC  plan-1  H27  0.020
 7HC  plan-1  H30  0.020
 7HC  plan-2  C9   0.020
 7HC  plan-2  C8   0.020
 7HC  plan-2  O1   0.020
 7HC  plan-2  C7   0.020
 7HC  plan-2  N2   0.020
 7HC  plan-2  H25  0.020
 7HC  plan-3  O3   0.020
 7HC  plan-3  C25  0.020
 7HC  plan-3  C26  0.020
 7HC  plan-3  C24  0.020
 7HC  plan-3  C23  0.020
 7HC  plan-3  C22  0.020
 7HC  plan-3  C28  0.020
 7HC  plan-3  C29  0.020
 7HC  plan-3  N3   0.020
 7HC  plan-3  C27  0.020
 7HC  plan-3  H24  0.020
 7HC  plan-3  H28  0.020
 7HC  plan-3  H29  0.020
 7HC  plan-3  H31  0.020
 7HC  plan-3  CL2  0.020

