# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:27:18 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 D7S  D7S  "(5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid"  ligand  71  30  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D7S
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
 D7S  O3   O  OC    -1  -0.630  -9.8038  -0.5866  -0.1583
 D7S  C27  C  C      0   0.418  -8.7297  -0.7423   0.4619
 D7S  O2   O  O      0  -0.607  -8.5322  -1.5528   1.3897
 D7S  C25  C  CH1    0  -0.359  -7.5666   0.1844   0.0439
 D7S  C26  C  CH3    0  -0.663  -7.9157   1.6218   0.4359
 D7S  C24  C  CH2    0  -0.391  -6.2124  -0.2521   0.5951
 D7S  C23  C  CH2    0  -0.429  -5.0220   0.4999   0.0064
 D7S  C22  C  CH2    0  -0.404  -3.6935  -0.0352   0.5300
 D7S  C20  C  CH1    0  -0.230  -2.4348   0.5832  -0.0953
 D7S  C21  C  CH3    0  -0.672  -2.3431   2.0683   0.2472
 D7S  C17  C  CH1    0  -0.166  -1.2001  -0.2143   0.3473
 D7S  C16  C  CH2    0  -0.446  -1.2718  -1.7010  -0.1013
 D7S  C15  C  CH2    0  -0.452   0.1697  -2.1604  -0.3907
 D7S  C14  C  CH1    0  -0.255   1.0146  -1.0332   0.1807
 D7S  C8   C  C      0   0.199   2.4687  -0.9340  -0.1582
 D7S  C7   C  C1     0  -0.351   3.1229  -1.8634  -0.8533
 D7S  C6   C  CH2    0  -0.447   4.6088  -1.8702  -1.0199
 D7S  C13  C  CT     0  -0.053   0.2017   0.2400  -0.1246
 D7S  C18  C  CH3    0  -0.684   0.2032   0.5421  -1.6259
 D7S  C12  C  CH2    0  -0.413   0.8486   1.3742   0.6712
 D7S  C11  C  CH2    0  -0.446   2.3249   1.5367   0.3123
 D7S  C9   C  CH1    0  -0.253   3.1589   0.2557   0.4798
 D7S  C10  C  CT     0  -0.053   4.6295   0.4301   0.0213
 D7S  C1   C  CH2    0  -0.436   5.3729   1.2964   1.0483
 D7S  C19  C  CH3    0  -0.703   4.7077   1.0754  -1.3684
 D7S  C5   C  CH1    0  -0.238   5.2787  -0.9675   0.0061
 D7S  C4   C  CH2    0  -0.558   6.7967  -0.9354  -0.2096
 D7S  C3   C  C      0   0.419   7.4990   0.0112   0.7244
 D7S  O1   O  O      0  -0.410   8.4880  -0.3011   1.3528
 D7S  C2   C  CH2    0  -0.562   6.8815   1.3801   0.8032
 D7S  H2   H  HCH1   0   0.199  -7.5089   0.1507  -1.0522
 D7S  H3   H  HCH3   0   0.219  -7.1569   2.3317   0.1036
 D7S  H4   H  HCH3   0   0.223  -8.8649   1.9262  -0.0041
 D7S  H5   H  HCH3   0   0.208  -8.0027   1.7200   1.5214
 D7S  H6   H  HCH2   0   0.194  -6.2041  -0.1455   1.6850
 D7S  H7   H  HCH2   0   0.203  -6.0754  -1.3203   0.4006
 D7S  H8   H  HCH2   0   0.199  -5.0418   0.4093  -1.0865
 D7S  H9   H  HCH2   0   0.212  -5.1142   1.5677   0.2214
 D7S  H10  H  HCH2   0   0.200  -3.6506   0.0980   1.6184
 D7S  H11  H  HCH2   0   0.226  -3.6863  -1.1166   0.3652
 D7S  H12  H  HCH1   0   0.202  -2.5259   0.4864  -1.1861
 D7S  H13  H  HCH3   0   0.228  -1.5516   2.5720  -0.3067
 D7S  H14  H  HCH3   0   0.232  -3.2707   2.5904   0.0114
 D7S  H15  H  HCH3   0   0.211  -2.1450   2.2113   1.3126
 D7S  H16  H  HCH1   0   0.203  -1.1795  -0.1858   1.4463
 D7S  H17  H  HCH2   0   0.231  -1.7345  -2.3191   0.6687
 D7S  H18  H  HCH2   0   0.220  -1.8995  -1.7984  -0.9909
 D7S  H19  H  HCH2   0   0.231   0.4039  -3.1259   0.0607
 D7S  H20  H  HCH2   0   0.219   0.3384  -2.2671  -1.4652
 D7S  H21  H  HCH1   0   0.226   0.9787  -1.1371   1.2783
 D7S  H22  H  H      0   0.227   2.5771  -2.6993  -1.2790
 D7S  H23  H  HCH2   0   0.240   4.9793  -2.8938  -0.9054
 D7S  H24  H  HCH2   0   0.229   4.8947  -1.5715  -2.0361
 D7S  H25  H  HCH3   0   0.231  -0.3800  -0.1881  -2.1892
 D7S  H26  H  HCH3   0   0.228  -0.2264   1.5235  -1.8335
 D7S  H27  H  HCH3   0   0.234   1.2115   0.5356  -2.0424
 D7S  H28  H  HCH2   0   0.229   0.3461   2.3273   0.5016
 D7S  H29  H  HCH2   0   0.209   0.7461   1.1564   1.7412
 D7S  H30  H  HCH2   0   0.229   2.3941   1.8880  -0.7188
 D7S  H31  H  HCH2   0   0.235   2.7563   2.3313   0.9265
 D7S  H32  H  HCH1   0   0.227   3.1866   0.0414   1.5599
 D7S  H33  H  HCH2   0   0.246   4.9699   2.3110   1.0549
 D7S  H34  H  HCH2   0   0.233   5.2009   0.8910   2.0515
 D7S  H35  H  HCH3   0   0.237   4.5042   2.1457  -1.3207
 D7S  H36  H  HCH3   0   0.237   5.6953   0.9619  -1.8170
 D7S  H37  H  HCH3   0   0.242   3.9876   0.6364  -2.0607
 D7S  H38  H  HCH1   0   0.234   5.0999  -1.4056   0.9973
 D7S  H39  H  HCH2   0   0.261   7.2143  -1.9386  -0.1053
 D7S  H40  H  HCH2   0   0.257   7.0170  -0.6031  -1.2311
 D7S  H41  H  HCH2   0   0.263   7.0725   1.8880  -0.1486
 D7S  H42  H  HCH2   0   0.261   7.3701   1.9661   1.5829

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
 D7S  O1   C3   double  1.213  0.020  1.213
 D7S  C3   C2   single  1.504  0.020  1.504
 D7S  C3   C4   single  1.504  0.020  1.504
 D7S  C2   C1   single  1.531  0.020  1.531
 D7S  C4   C5   single  1.534  0.020  1.534
 D7S  C1   C10  single  1.536  0.020  1.536
 D7S  C5   C10  single  1.541  0.020  1.541
 D7S  C5   C6   single  1.522  0.020  1.522
 D7S  C10  C19  single  1.534  0.020  1.534
 D7S  C10  C9   single  1.550  0.020  1.550
 D7S  C6   C7   single  1.495  0.020  1.495
 D7S  C9   C8   single  1.516  0.020  1.516
 D7S  C9   C11  single  1.538  0.020  1.538
 D7S  C7   C8   double  1.332  0.020  1.332
 D7S  C8   C14  single  1.496  0.020  1.496
 D7S  C11  C12  single  1.528  0.020  1.528
 D7S  C14  C15  single  1.520  0.020  1.520
 D7S  C14  C13  single  1.541  0.020  1.541
 D7S  C12  C13  single  1.529  0.020  1.529
 D7S  C15  C16  single  1.540  0.020  1.540
 D7S  C13  C18  single  1.531  0.020  1.531
 D7S  C13  C17  single  1.547  0.020  1.547
 D7S  C17  C16  single  1.555  0.020  1.555
 D7S  C17  C20  single  1.535  0.020  1.535
 D7S  C21  C20  single  1.527  0.020  1.527
 D7S  C20  C22  single  1.535  0.020  1.535
 D7S  C22  C23  single  1.525  0.020  1.525
 D7S  C23  C24  single  1.526  0.020  1.526
 D7S  C24  C25  single  1.526  0.020  1.526
 D7S  O2   C27  deloc   1.248  0.020  1.248
 D7S  C25  C27  single  1.545  0.020  1.545
 D7S  C25  C26  single  1.530  0.020  1.530
 D7S  C27  O3   deloc   1.250  0.020  1.250
 D7S  C25  H2   single  0.970  0.020  1.090
 D7S  C26  H3   single  0.970  0.020  1.090
 D7S  C26  H4   single  0.970  0.020  1.090
 D7S  C26  H5   single  0.970  0.020  1.090
 D7S  C24  H6   single  0.970  0.020  1.090
 D7S  C24  H7   single  0.970  0.020  1.090
 D7S  C23  H8   single  0.970  0.020  1.090
 D7S  C23  H9   single  0.970  0.020  1.090
 D7S  C22  H10  single  0.970  0.020  1.090
 D7S  C22  H11  single  0.970  0.020  1.090
 D7S  C20  H12  single  0.970  0.020  1.090
 D7S  C21  H13  single  0.970  0.020  1.090
 D7S  C21  H14  single  0.970  0.020  1.090
 D7S  C21  H15  single  0.970  0.020  1.090
 D7S  C17  H16  single  0.970  0.020  1.090
 D7S  C16  H17  single  0.970  0.020  1.090
 D7S  C16  H18  single  0.970  0.020  1.090
 D7S  C15  H19  single  0.970  0.020  1.090
 D7S  C15  H20  single  0.970  0.020  1.090
 D7S  C14  H21  single  0.970  0.020  1.090
 D7S  C7   H22  single  0.930  0.020  1.080
 D7S  C6   H23  single  0.970  0.020  1.090
 D7S  C6   H24  single  0.970  0.020  1.090
 D7S  C18  H25  single  0.970  0.020  1.090
 D7S  C18  H26  single  0.970  0.020  1.090
 D7S  C18  H27  single  0.970  0.020  1.090
 D7S  C12  H28  single  0.970  0.020  1.090
 D7S  C12  H29  single  0.970  0.020  1.090
 D7S  C11  H30  single  0.970  0.020  1.090
 D7S  C11  H31  single  0.970  0.020  1.090
 D7S  C9   H32  single  0.970  0.020  1.090
 D7S  C1   H33  single  0.970  0.020  1.090
 D7S  C1   H34  single  0.970  0.020  1.090
 D7S  C19  H35  single  0.970  0.020  1.090
 D7S  C19  H36  single  0.970  0.020  1.090
 D7S  C19  H37  single  0.970  0.020  1.090
 D7S  C5   H38  single  0.970  0.020  1.090
 D7S  C4   H39  single  0.970  0.020  1.090
 D7S  C4   H40  single  0.970  0.020  1.090
 D7S  C2   H41  single  0.970  0.020  1.090
 D7S  C2   H42  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
 D7S  C25  C27  O2   118.14  3.000
 D7S  C25  C27  O3   115.97  3.000
 D7S  O2   C27  O3   125.87  3.000
 D7S  H2   C25  C24  107.77  3.000
 D7S  H2   C25  C26  107.25  3.000
 D7S  C24  C25  C26  112.25  3.000
 D7S  H2   C25  C27  106.93  3.000
 D7S  C26  C25  C27  108.81  3.000
 D7S  C24  C25  C27  113.51  3.000
 D7S  H5   C26  H4   107.85  3.000
 D7S  H5   C26  H3   107.42  3.000
 D7S  H4   C26  H3   107.53  3.000
 D7S  H5   C26  C25  110.91  3.000
 D7S  H4   C26  C25  110.95  3.000
 D7S  H3   C26  C25  111.99  3.000
 D7S  H7   C24  H6   105.72  3.000
 D7S  H7   C24  C23  108.35  3.000
 D7S  H6   C24  C23  109.27  3.000
 D7S  H7   C24  C25  109.03  3.000
 D7S  H6   C24  C25  109.78  3.000
 D7S  C23  C24  C25  114.32  3.000
 D7S  H9   C23  H8   105.97  3.000
 D7S  H9   C23  C22  110.41  3.000
 D7S  H8   C23  C22  109.20  3.000
 D7S  H9   C23  C24  109.87  3.000
 D7S  H8   C23  C24  109.24  3.000
 D7S  C22  C23  C24  111.97  3.000
 D7S  H11  C22  H10  105.61  3.000
 D7S  H11  C22  C20  109.36  3.000
 D7S  H10  C22  C20  108.84  3.000
 D7S  H11  C22  C23  107.52  3.000
 D7S  H10  C22  C23  109.39  3.000
 D7S  C20  C22  C23  115.66  3.000
 D7S  H12  C20  C17  107.89  3.000
 D7S  H12  C20  C21  108.26  3.000
 D7S  C17  C20  C21  113.10  3.000
 D7S  H12  C20  C22  107.51  3.000
 D7S  C21  C20  C22  110.47  3.000
 D7S  C17  C20  C22  109.43  3.000
 D7S  H15  C21  H14  107.60  3.000
 D7S  H15  C21  H13  107.67  3.000
 D7S  H14  C21  H13  106.66  3.000
 D7S  H15  C21  C20  110.90  3.000
 D7S  H14  C21  C20  111.47  3.000
 D7S  H13  C21  C20  112.29  3.000
 D7S  H16  C17  C13  106.28  3.000
 D7S  H16  C17  C16  108.30  3.000
 D7S  C13  C17  C16  103.57  3.000
 D7S  H16  C17  C20  106.85  3.000
 D7S  C16  C17  C20  112.11  3.000
 D7S  C13  C17  C20  119.23  3.000
 D7S  H18  C16  H17  106.30  3.000
 D7S  H18  C16  C15  110.97  3.000
 D7S  H17  C16  C15  111.14  3.000
 D7S  H18  C16  C17  110.28  3.000
 D7S  H17  C16  C17  110.98  3.000
 D7S  C15  C16  C17  107.23  3.000
 D7S  H20  C15  H19  106.69  3.000
 D7S  H20  C15  C14  110.87  3.000
 D7S  H19  C15  C14  112.41  3.000
 D7S  H20  C15  C16  111.00  3.000
 D7S  H19  C15  C16  112.76  3.000
 D7S  C14  C15  C16  103.20  3.000
 D7S  H21  C14  C13  104.94  3.000
 D7S  H21  C14  C8   105.26  3.000
 D7S  C13  C14  C8   114.39  3.000
 D7S  H21  C14  C15  106.63  3.000
 D7S  C13  C14  C15  104.18  3.000
 D7S  C8   C14  C15  120.27  3.000
 D7S  C9   C8   C7   122.92  3.000
 D7S  C7   C8   C14  123.30  3.000
 D7S  C9   C8   C14  113.52  3.000
 D7S  H22  C7   C6   116.90  3.000
 D7S  H22  C7   C8   119.67  3.000
 D7S  C6   C7   C8   123.32  3.000
 D7S  H24  C6   H23  105.27  3.000
 D7S  H24  C6   C5   110.38  3.000
 D7S  H23  C6   C5   109.58  3.000
 D7S  H24  C6   C7   111.16  3.000
 D7S  H23  C6   C7   109.21  3.000
 D7S  C5   C6   C7   111.07  3.000
 D7S  C12  C13  C18  111.32  3.000
 D7S  C18  C13  C14  110.89  3.000
 D7S  C12  C13  C14  106.65  3.000
 D7S  C18  C13  C17  110.97  3.000
 D7S  C12  C13  C17  116.25  3.000
 D7S  C14  C13  C17  100.07  3.000
 D7S  H27  C18  H26  107.25  3.000
 D7S  H27  C18  H25  107.03  3.000
 D7S  H26  C18  H25  107.05  3.000
 D7S  H27  C18  C13  111.96  3.000
 D7S  H26  C18  C13  111.31  3.000
 D7S  H25  C18  C13  111.94  3.000
 D7S  H29  C12  H28  106.39  3.000
 D7S  H29  C12  C11  109.91  3.000
 D7S  H28  C12  C11  108.40  3.000
 D7S  H29  C12  C13  108.72  3.000
 D7S  H28  C12  C13  111.86  3.000
 D7S  C11  C12  C13  111.43  3.000
 D7S  H31  C11  H30  105.78  3.000
 D7S  H31  C11  C9   109.28  3.000
 D7S  H30  C11  C9   109.67  3.000
 D7S  H31  C11  C12  109.06  3.000
 D7S  H30  C11  C12  108.51  3.000
 D7S  C9   C11  C12  114.19  3.000
 D7S  H32  C9   C10  106.74  3.000
 D7S  H32  C9   C11  106.41  3.000
 D7S  C10  C9   C11  112.86  3.000
 D7S  H32  C9   C8   105.75  3.000
 D7S  C11  C9   C8   111.16  3.000
 D7S  C10  C9   C8   113.31  3.000
 D7S  C5   C10  C19  110.55  3.000
 D7S  C19  C10  C1   110.11  3.000
 D7S  C5   C10  C1   108.32  3.000
 D7S  C19  C10  C9   111.32  3.000
 D7S  C5   C10  C9   107.49  3.000
 D7S  C1   C10  C9   108.96  3.000
 D7S  H34  C1   H33  106.28  3.000
 D7S  H34  C1   C2   108.76  3.000
 D7S  H33  C1   C2   108.30  3.000
 D7S  H34  C1   C10  109.13  3.000
 D7S  H33  C1   C10  110.46  3.000
 D7S  C2   C1   C10  113.63  3.000
 D7S  H37  C19  H36  107.15  3.000
 D7S  H37  C19  H35  107.42  3.000
 D7S  H36  C19  H35  106.81  3.000
 D7S  H37  C19  C10  111.83  3.000
 D7S  H36  C19  C10  112.02  3.000
 D7S  H35  C19  C10  111.32  3.000
 D7S  H38  C5   C4   107.24  3.000
 D7S  H38  C5   C10  106.52  3.000
 D7S  C4   C5   C10  113.54  3.000
 D7S  H38  C5   C6   107.47  3.000
 D7S  C10  C5   C6   111.05  3.000
 D7S  C4   C5   C6   110.69  3.000
 D7S  H40  C4   H39  106.90  3.000
 D7S  H40  C4   C3   107.10  3.000
 D7S  H39  C4   C3   109.90  3.000
 D7S  H40  C4   C5   109.65  3.000
 D7S  H39  C4   C5   110.24  3.000
 D7S  C3   C4   C5   112.83  3.000
 D7S  C2   C3   O1   122.84  3.000
 D7S  C2   C3   C4   114.44  3.000
 D7S  O1   C3   C4   122.72  3.000
 D7S  H42  C2   H41  107.09  3.000
 D7S  H42  C2   C3   110.02  3.000
 D7S  H41  C2   C3   107.75  3.000
 D7S  H42  C2   C1   110.87  3.000
 D7S  H41  C2   C1   109.66  3.000
 D7S  C3   C2   C1   111.31  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
 D7S  Var_01  C6   C7   C8   C14  -170.60   0.0  0
 D7S  Var_02  C9   C8   C7   C6      3.17   0.0  0
 D7S  Var_03  C14  C15  C16  C17    11.60  30.0  1
 D7S  Var_04  C5   C6   C7   C8     16.70  30.0  1
 D7S  Var_05  C9   C11  C12  C13   -55.46  30.0  1
 D7S  Var_06  C3   C2   C1   C10   -54.52  30.0  1
 D7S  Var_07  C4   C3   C2   C1     49.97  30.0  1
 D7S  Var_08  C2   C3   C4   C5    -48.56  30.0  1
 D7S  Var_09  O1   C3   C2   C1   -130.62  30.0  1
 D7S  Var_10  O1   C3   C4   C5    132.04  30.0  1
 D7S  Var_11  H22  C7   C8   C14     5.59   0.0  0
 D7S  Var_12  H22  C7   C8   C9    179.36   0.0  0
 D7S  Var_13  H19  C15  C16  C17   133.14  30.0  1
 D7S  Var_14  H20  C15  C16  C17  -107.21  30.0  1
 D7S  Var_15  H17  C16  C15  C14  -109.85  30.0  1
 D7S  Var_16  H18  C16  C15  C14   132.09  30.0  1
 D7S  Var_17  H23  C6   C7   C8    137.66  30.0  1
 D7S  Var_18  H24  C6   C7   C8   -106.62  30.0  1
 D7S  Var_19  H30  C11  C12  C13    67.20  30.0  1
 D7S  Var_20  H31  C11  C12  C13  -178.03  30.0  1
 D7S  Var_21  H28  C12  C11  C9   -178.97  30.0  1
 D7S  Var_22  H29  C12  C11  C9     65.14  30.0  1
 D7S  Var_23  H41  C2   C1   C10    64.61  30.0  1
 D7S  Var_24  H42  C2   C1   C10  -177.34  30.0  1
 D7S  Var_25  H22  C7   C6   C5   -159.60  30.0  1
 D7S  Var_26  H41  C2   C3   C4    -70.29  30.0  1
 D7S  Var_27  H42  C2   C3   C4    173.28  30.0  1
 D7S  Var_28  H33  C1   C2   C3   -177.65  30.0  1
 D7S  Var_29  H34  C1   C2   C3     67.24  30.0  1
 D7S  Var_30  H39  C4   C3   C2   -172.04  30.0  1
 D7S  Var_31  H40  C4   C3   C2     72.19  30.0  1
 D7S  Var_32  H41  C2   C3   O1    109.12  30.0  1
 D7S  Var_33  H42  C2   C3   O1     -7.31  30.0  1
 D7S  Var_34  H39  C4   C3   O1      8.56  30.0  1
 D7S  Var_35  H40  C4   C3   O1   -107.22  30.0  1
 D7S  Var_36  C22  C23  C24  C25  -176.52  30.0  2
 D7S  Var_37  C20  C22  C23  C24   175.14  30.0  1
 D7S  Var_38  H8   C23  C24  C25   -55.43  30.0  2
 D7S  Var_39  H9   C23  C24  C25    60.41  30.0  2
 D7S  Var_40  H10  C22  C23  C24   -61.57  30.0  1
 D7S  Var_41  H11  C22  C23  C24    52.65  30.0  1
 D7S  Var_42  H6   C24  C23  C22    60.01  30.0  3
 D7S  Var_43  H7   C24  C23  C22   -54.72  30.0  3
 D7S  Var_44  H8   C23  C22  C20    54.03  30.0  3
 D7S  Var_45  H9   C23  C22  C20   -62.10  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
 D7S  chir_01  C25  C24  C27  C26  negativ
 D7S  chir_02  C20  C17  C21  C22  positiv
 D7S  chir_03  C17  C20  C16  C13  negativ
 D7S  chir_04  C14  C13  C15  C8   negativ
 D7S  chir_05  C13  C17  C12  C14  negativ
 D7S  chir_06  C9   C11  C8   C10  negativ
 D7S  chir_07  C10  C9   C5   C1   positiv
 D7S  chir_08  C5   C4   C10  C6   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
 D7S  plan-1  C4   0.020
 D7S  plan-1  C3   0.020
 D7S  plan-1  O1   0.020
 D7S  plan-1  C2   0.020
 D7S  plan-2  O3   0.020
 D7S  plan-2  C27  0.020
 D7S  plan-2  O2   0.020
 D7S  plan-2  C25  0.020
 D7S  plan-3  C14  0.020
 D7S  plan-3  C8   0.020
 D7S  plan-3  C7   0.020
 D7S  plan-3  C6   0.020
 D7S  plan-3  C9   0.020
 D7S  plan-3  H22  0.020

