# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:02:09 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: (1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=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
 KH1  KH1  (1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol  ligand  81  33  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KH1
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
 KH1  O2    O  OH1   0  -0.674   3.5322  -0.9674  -7.5629
 KH1  C1    C  CH1   0  -0.029   0.8265   1.4070  -6.5629
 KH1  C2    C  CH2   0  -0.487   1.9130   0.7525  -7.4059
 KH1  C3    C  CH1   0   0.071   2.5804  -0.4072  -6.6818
 KH1  C4    C  CH2   0  -0.532   1.5302  -1.4363  -6.2561
 KH1  C5    C  C     0   0.096   0.4428  -0.8003  -5.4323
 KH1  C6    C  C1    0  -0.301   0.1206  -1.2656  -4.2131
 KH1  C7    C  C1    0  -0.359  -0.8427  -0.6943  -3.2924
 KH1  C8    C  C     0   0.153  -1.1858  -1.2016  -2.0970
 KH1  C9    C  CH2   0  -0.505  -0.6631  -2.4829  -1.5050
 KH1  C10   C  C     0   0.069  -0.1685   0.3761  -6.0781
 KH1  C11   C  CH2   0  -0.440  -0.0672  -2.2594  -0.1096
 KH1  C12   C  CH2   0  -0.416  -1.0049  -1.4958   0.8258
 KH1  C13   C  CT    0  -0.047  -1.5006  -0.1930   0.1966
 KH1  C14   C  CH1   0  -0.247  -2.1488  -0.5321  -1.1691
 KH1  C15   C  CH2   0  -0.453  -2.8715   0.7471  -1.5672
 KH1  C16   C  CH2   0  -0.451  -3.3623   1.3250  -0.2227
 KH1  C17   C  CH1   0  -0.223  -2.7060   0.4747   0.8930
 KH1  C18   C  CH3   0  -0.684  -0.3449   0.7964   0.0298
 KH1  C19   C  C2    0  -0.587  -1.4775   0.5351  -6.2644
 KH1  O1    O  OH1   0  -0.664   1.4585   2.0324  -5.4613
 KH1  C20   C  CH1   0   0.073  -2.4249   1.2936   2.1454
 KH1  O4    O  O2    0  -0.495  -1.7701   0.4567   3.0783
 KH1  C22   C  CH2   0  -0.118  -0.9720   1.1188   4.0267
 KH1  C23   C  CH2   0  -0.493  -0.1659   0.0873   4.7941
 KH1  C25   C  CT    0   0.227   1.6015  -0.1966   6.6772
 KH1  O3    O  OH1   0  -0.687   0.7598  -1.0051   7.4893
 KH1  C26   C  CH2   0  -0.428   2.4774   0.6163   7.6389
 KH1  C27   C  CH2   0  -0.447   2.4831  -1.0836   5.7797
 KH1  C21   C  CH3   0  -0.684  -3.7016   1.8770   2.7424
 KH1  C24   C  CH2   0  -0.438   0.7571   0.7543   5.8090
 KH1  C28   C  CH3   0  -0.672   3.4226  -2.0342   6.5109
 KH1  C29   C  CH3   0  -0.676   1.7385   1.5698   8.5709
 KH1  HO2   H  HOH1  0   0.449   4.0322  -1.6331  -7.0802
 KH1  HC1   H  HCH1  0   0.225   0.2982   2.1471  -7.1785
 KH1  HC21  H  HCH2  0   0.249   2.6558   1.5021  -7.6926
 KH1  HC22  H  HCH2  0   0.237   1.4545   0.3836  -8.3292
 KH1  HC3   H  HCH1  0   0.206   3.0755  -0.0281  -5.7778
 KH1  HC41  H  HCH2  0   0.245   2.0013  -2.2515  -5.7002
 KH1  HC42  H  HCH2  0   0.236   1.0960  -1.8691  -7.1661
 KH1  HC6   H  H     0   0.233   0.6671  -2.1398  -3.8736
 KH1  HC7   H  H     0   0.228  -1.3094   0.2348  -3.5995
 KH1  HC91  H  HCH2  0   0.231  -1.5028  -3.1831  -1.4168
 KH1  HC92  H  HCH2  0   0.244   0.0723  -2.9681  -2.1467
 KH1  H111  H  HCH2  0   0.233   0.1818  -3.2270   0.3328
 KH1  H112  H  HCH2  0   0.220   0.8804  -1.7229  -0.2092
 KH1  H121  H  HCH2  0   0.205  -1.8725  -2.1249   1.0590
 KH1  H122  H  HCH2  0   0.242  -0.5013  -1.3017   1.7736
 KH1  H14   H  HCH1  0   0.232  -2.9238  -1.2814  -0.9420
 KH1  H151  H  HCH2  0   0.237  -3.6863   0.5587  -2.2676
 KH1  H152  H  HCH2  0   0.222  -2.1934   1.4477  -2.0586
 KH1  H161  H  HCH2  0   0.237  -4.4493   1.3003  -0.1435
 KH1  H162  H  HCH2  0   0.226  -3.0732   2.3748  -0.1261
 KH1  H17   H  HCH1  0   0.219  -3.4007  -0.3297   1.1697
 KH1  H181  H  HCH3  0   0.237   0.4368   0.4007  -0.6194
 KH1  H182  H  HCH3  0   0.230  -0.6657   1.7454  -0.4036
 KH1  H183  H  HCH3  0   0.234   0.1154   1.0184   0.9939
 KH1  H191  H  H     0   0.246  -2.1975  -0.2060  -5.9412
 KH1  H192  H  H     0   0.243  -1.8701   1.4140  -6.7620
 KH1  HO1   H  HOH1  0   0.449   0.7747   2.4017  -4.8937
 KH1  H20   H  HCH1  0   0.193  -1.7597   2.1274   1.8714
 KH1  H221  H  HCH2  0   0.195  -1.5782   1.7122   4.7260
 KH1  H222  H  HCH2  0   0.190  -0.2866   1.8221   3.5301
 KH1  H231  H  HCH2  0   0.235   0.4043  -0.5053   4.0744
 KH1  H232  H  HCH2  0   0.218  -0.8571  -0.5982   5.2961
 KH1  HO3   H  HOH1  0   0.442   0.2510  -1.5875   6.9157
 KH1  H261  H  HCH2  0   0.232   3.0615  -0.0772   8.2481
 KH1  H262  H  HCH2  0   0.219   3.2024   1.1784   7.0425
 KH1  H271  H  HCH2  0   0.220   3.0587  -0.4378   5.1099
 KH1  H272  H  HCH2  0   0.227   1.8333  -1.6785   5.1311
 KH1  H211  H  HCH3  0   0.220  -4.4166   1.0860   2.9782
 KH1  H212  H  HCH3  0   0.233  -3.4955   2.4331   3.6583
 KH1  H213  H  HCH3  0   0.235  -4.1818   2.5676   2.0491
 KH1  H241  H  HCH2  0   0.235   0.1486   1.3794   6.4685
 KH1  H242  H  HCH2  0   0.217   1.4366   1.4340   5.2837
 KH1  H281  H  HCH3  0   0.231   3.9242  -2.6911   5.7996
 KH1  H282  H  HCH3  0   0.223   4.2001  -1.5090   7.0655
 KH1  H283  H  HCH3  0   0.219   2.8816  -2.6676   7.2150
 KH1  H291  H  HCH3  0   0.230   2.4406   2.0360   9.2630
 KH1  H292  H  HCH3  0   0.222   1.2380   2.3755   8.0336
 KH1  H293  H  HCH3  0   0.222   0.9886   1.0508   9.1684

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
 KH1  O2   C3    single  1.413  0.020  1.413
 KH1  O2   HO2   single  0.850  0.020  0.980
 KH1  C1   C2    single  1.523  0.020  1.523
 KH1  C1   C10   single  1.513  0.020  1.513
 KH1  C1   O1    single  1.416  0.020  1.416
 KH1  C1   HC1   single  0.970  0.020  1.090
 KH1  C2   C3    single  1.521  0.020  1.521
 KH1  C2   HC21  single  0.970  0.020  1.090
 KH1  C2   HC22  single  0.970  0.020  1.090
 KH1  C3   C4    single  1.531  0.020  1.531
 KH1  C3   HC3   single  0.970  0.020  1.090
 KH1  C4   C5    single  1.505  0.020  1.505
 KH1  C4   HC41  single  0.970  0.020  1.090
 KH1  C4   HC42  single  0.970  0.020  1.090
 KH1  C5   C6    double  1.344  0.020  1.344
 KH1  C5   C10   single  1.475  0.020  1.475
 KH1  C6   C7    single  1.450  0.020  1.450
 KH1  C6   HC6   single  0.930  0.020  1.080
 KH1  C7   C8    double  1.343  0.020  1.343
 KH1  C7   HC7   single  0.930  0.020  1.080
 KH1  C8   C9    single  1.505  0.020  1.505
 KH1  C8   C14   single  1.496  0.020  1.496
 KH1  C9   C11   single  1.534  0.020  1.534
 KH1  C9   HC91  single  0.970  0.020  1.090
 KH1  C9   HC92  single  0.970  0.020  1.090
 KH1  C10  C19   double  1.332  0.020  1.332
 KH1  C11  C12   single  1.529  0.020  1.529
 KH1  C11  H111  single  0.970  0.020  1.090
 KH1  C11  H112  single  0.970  0.020  1.090
 KH1  C12  C13   single  1.529  0.020  1.529
 KH1  C12  H121  single  0.970  0.020  1.090
 KH1  C12  H122  single  0.970  0.020  1.090
 KH1  C13  C14   single  1.549  0.020  1.549
 KH1  C13  C17   single  1.544  0.020  1.544
 KH1  C13  C18   single  1.530  0.020  1.530
 KH1  C14  C15   single  1.522  0.020  1.522
 KH1  C14  H14   single  0.970  0.020  1.090
 KH1  C15  C16   single  1.544  0.020  1.544
 KH1  C15  H151  single  0.970  0.020  1.090
 KH1  C15  H152  single  0.970  0.020  1.090
 KH1  C16  C17   single  1.549  0.020  1.549
 KH1  C16  H161  single  0.970  0.020  1.090
 KH1  C16  H162  single  0.970  0.020  1.090
 KH1  C17  C20   single  1.523  0.020  1.523
 KH1  C17  H17   single  0.970  0.020  1.090
 KH1  C18  H181  single  0.970  0.020  1.090
 KH1  C18  H182  single  0.970  0.020  1.090
 KH1  C18  H183  single  0.970  0.020  1.090
 KH1  C19  H191  single  0.930  0.020  1.080
 KH1  C19  H192  single  0.930  0.020  1.080
 KH1  O1   HO1   single  0.850  0.020  0.980
 KH1  C20  O4    single  1.414  0.020  1.414
 KH1  C20  C21   single  1.525  0.020  1.525
 KH1  C20  H20   single  0.970  0.020  1.090
 KH1  O4   C22   single  1.405  0.020  1.405
 KH1  C22  C23   single  1.517  0.020  1.517
 KH1  C22  H221  single  0.970  0.020  1.090
 KH1  C22  H222  single  0.970  0.020  1.090
 KH1  C23  C24   single  1.525  0.020  1.525
 KH1  C23  H231  single  0.970  0.020  1.090
 KH1  C23  H232  single  0.970  0.020  1.090
 KH1  C25  O3    single  1.422  0.020  1.422
 KH1  C25  C26   single  1.534  0.020  1.534
 KH1  C25  C27   single  1.539  0.020  1.539
 KH1  C25  C24   single  1.540  0.020  1.540
 KH1  O3   HO3   single  0.850  0.020  0.980
 KH1  C26  C29   single  1.524  0.020  1.524
 KH1  C26  H261  single  0.970  0.020  1.090
 KH1  C26  H262  single  0.970  0.020  1.090
 KH1  C27  C28   single  1.523  0.020  1.523
 KH1  C27  H271  single  0.970  0.020  1.090
 KH1  C27  H272  single  0.970  0.020  1.090
 KH1  C21  H211  single  0.970  0.020  1.090
 KH1  C21  H212  single  0.970  0.020  1.090
 KH1  C21  H213  single  0.970  0.020  1.090
 KH1  C24  H241  single  0.970  0.020  1.090
 KH1  C24  H242  single  0.970  0.020  1.090
 KH1  C28  H281  single  0.970  0.020  1.090
 KH1  C28  H282  single  0.970  0.020  1.090
 KH1  C28  H283  single  0.970  0.020  1.090
 KH1  C29  H291  single  0.970  0.020  1.090
 KH1  C29  H292  single  0.970  0.020  1.090
 KH1  C29  H293  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
 KH1  HO2   O2   C3    108.15  3.000
 KH1  HC1   C1   O1    110.68  3.000
 KH1  HC1   C1   C10   108.82  3.000
 KH1  O1    C1   C10   110.20  3.000
 KH1  HC1   C1   C2    108.82  3.000
 KH1  O1    C1   C2    107.58  3.000
 KH1  C10   C1   C2    110.72  3.000
 KH1  HC22  C2   HC21  107.12  3.000
 KH1  HC22  C2   C3    109.16  3.000
 KH1  HC21  C2   C3    110.44  3.000
 KH1  HC22  C2   C1    108.23  3.000
 KH1  HC21  C2   C1    109.58  3.000
 KH1  C3    C2   C1    112.15  3.000
 KH1  HC3   C3   C4    108.20  3.000
 KH1  HC3   C3   C2    109.05  3.000
 KH1  C4    C3   C2    110.11  3.000
 KH1  HC3   C3   O2    110.27  3.000
 KH1  C4    C3   O2    111.66  3.000
 KH1  C2    C3   O2    107.52  3.000
 KH1  HC42  C4   HC41  107.34  3.000
 KH1  HC42  C4   C5    109.55  3.000
 KH1  HC41  C4   C5    110.37  3.000
 KH1  HC42  C4   C3    107.82  3.000
 KH1  HC41  C4   C3    110.31  3.000
 KH1  C5    C4   C3    111.33  3.000
 KH1  C10   C5   C6    125.03  3.000
 KH1  C10   C5   C4    113.39  3.000
 KH1  C6    C5   C4    121.55  3.000
 KH1  HC6   C6   C7    116.95  3.000
 KH1  HC6   C6   C5    116.22  3.000
 KH1  C7    C6   C5    126.79  3.000
 KH1  HC7   C7   C8    117.76  3.000
 KH1  HC7   C7   C6    116.35  3.000
 KH1  C8    C7   C6    125.88  3.000
 KH1  C14   C8   C9    111.14  3.000
 KH1  C14   C8   C7    123.20  3.000
 KH1  C9    C8   C7    125.65  3.000
 KH1  HC92  C9   HC91  106.24  3.000
 KH1  HC92  C9   C11   109.77  3.000
 KH1  HC91  C9   C11   108.50  3.000
 KH1  HC92  C9   C8    112.44  3.000
 KH1  HC91  C9   C8    108.01  3.000
 KH1  C11   C9   C8    111.64  3.000
 KH1  C19   C10  C5    124.33  3.000
 KH1  C19   C10  C1    121.36  3.000
 KH1  C5    C10  C1    114.29  3.000
 KH1  H112  C11  H111  105.90  3.000
 KH1  H112  C11  C12   110.01  3.000
 KH1  H111  C11  C12   109.53  3.000
 KH1  H112  C11  C9    108.99  3.000
 KH1  H111  C11  C9    109.14  3.000
 KH1  C12   C11  C9    113.03  3.000
 KH1  H122  C12  H121  106.41  3.000
 KH1  H122  C12  C13   110.83  3.000
 KH1  H121  C12  C13   108.64  3.000
 KH1  H122  C12  C11   109.72  3.000
 KH1  H121  C12  C11   109.20  3.000
 KH1  C13   C12  C11   111.87  3.000
 KH1  C18   C13  C17   111.05  3.000
 KH1  C18   C13  C14   111.18  3.000
 KH1  C17   C13  C14    99.53  3.000
 KH1  C18   C13  C12   110.53  3.000
 KH1  C17   C13  C12   115.85  3.000
 KH1  C14   C13  C12   108.17  3.000
 KH1  H14   C14  C15   106.95  3.000
 KH1  H14   C14  C13   105.15  3.000
 KH1  C15   C14  C13   104.20  3.000
 KH1  H14   C14  C8    106.04  3.000
 KH1  C15   C14  C8    121.31  3.000
 KH1  C13   C14  C8    112.06  3.000
 KH1  H152  C15  H151  106.61  3.000
 KH1  H152  C15  C16   110.44  3.000
 KH1  H151  C15  C16   112.73  3.000
 KH1  H152  C15  C14   111.23  3.000
 KH1  H151  C15  C14   112.17  3.000
 KH1  C16   C15  C14   103.75  3.000
 KH1  H162  C16  H161  106.20  3.000
 KH1  H162  C16  C17   110.58  3.000
 KH1  H161  C16  C17   110.97  3.000
 KH1  H162  C16  C15   110.63  3.000
 KH1  H161  C16  C15   111.83  3.000
 KH1  C17   C16  C15   106.69  3.000
 KH1  H17   C17  C20   107.66  3.000
 KH1  H17   C17  C16   108.40  3.000
 KH1  C20   C17  C16   112.06  3.000
 KH1  H17   C17  C13   106.90  3.000
 KH1  C20   C17  C13   117.35  3.000
 KH1  C16   C17  C13   104.08  3.000
 KH1  H183  C18  H182  107.33  3.000
 KH1  H183  C18  H181  107.30  3.000
 KH1  H182  C18  H181  106.85  3.000
 KH1  H183  C18  C13   110.72  3.000
 KH1  H182  C18  C13   112.55  3.000
 KH1  H181  C18  C13   111.82  3.000
 KH1  H192  C19  H191  116.83  3.000
 KH1  H192  C19  C10   121.14  3.000
 KH1  H191  C19  C10   122.02  3.000
 KH1  HO1   O1   C1    108.14  3.000
 KH1  H20   C20  C21   108.26  3.000
 KH1  H20   C20  O4    109.42  3.000
 KH1  C21   C20  O4    110.84  3.000
 KH1  H20   C20  C17   108.30  3.000
 KH1  C21   C20  C17   111.91  3.000
 KH1  O4    C20  C17   108.06  3.000
 KH1  C22   O4   C20   115.43  3.000
 KH1  H222  C22  H221  106.59  3.000
 KH1  H222  C22  C23   109.37  3.000
 KH1  H221  C22  C23   109.77  3.000
 KH1  H222  C22  O4    110.51  3.000
 KH1  H221  C22  O4    111.74  3.000
 KH1  C23   C22  O4    108.83  3.000
 KH1  H232  C23  H231  106.96  3.000
 KH1  H232  C23  C24   110.52  3.000
 KH1  H231  C23  C24   111.08  3.000
 KH1  H232  C23  C22   108.78  3.000
 KH1  H231  C23  C22   108.22  3.000
 KH1  C24   C23  C22   111.14  3.000
 KH1  C24   C25  C27   109.95  3.000
 KH1  C24   C25  C26   109.84  3.000
 KH1  C27   C25  C26   110.12  3.000
 KH1  C24   C25  O3    110.40  3.000
 KH1  C27   C25  O3    110.15  3.000
 KH1  C26   C25  O3    106.34  3.000
 KH1  HO3   O3   C25   108.45  3.000
 KH1  H262  C26  H261  106.01  3.000
 KH1  H262  C26  C29   109.46  3.000
 KH1  H261  C26  C29   108.38  3.000
 KH1  H262  C26  C25   107.99  3.000
 KH1  H261  C26  C25   108.57  3.000
 KH1  C29   C26  C25   115.98  3.000
 KH1  H272  C27  H271  105.69  3.000
 KH1  H272  C27  C28   108.15  3.000
 KH1  H271  C27  C28   109.74  3.000
 KH1  H272  C27  C25   108.59  3.000
 KH1  H271  C27  C25   108.55  3.000
 KH1  C28   C27  C25   115.65  3.000
 KH1  H213  C21  H212  107.11  3.000
 KH1  H213  C21  H211  107.93  3.000
 KH1  H212  C21  H211  108.15  3.000
 KH1  H213  C21  C20   111.23  3.000
 KH1  H212  C21  C20   111.43  3.000
 KH1  H211  C21  C20   110.82  3.000
 KH1  H242  C24  H241  106.24  3.000
 KH1  H242  C24  C25   108.26  3.000
 KH1  H241  C24  C25   108.55  3.000
 KH1  H242  C24  C23   109.13  3.000
 KH1  H241  C24  C23   108.33  3.000
 KH1  C25   C24  C23   115.91  3.000
 KH1  H283  C28  H282  107.77  3.000
 KH1  H283  C28  H281  107.42  3.000
 KH1  H282  C28  H281  107.10  3.000
 KH1  H283  C28  C27   111.49  3.000
 KH1  H282  C28  C27   112.55  3.000
 KH1  H281  C28  C27   110.27  3.000
 KH1  H293  C29  H292  107.83  3.000
 KH1  H293  C29  H291  107.36  3.000
 KH1  H292  C29  H291  107.00  3.000
 KH1  H293  C29  C26   111.76  3.000
 KH1  H292  C29  C26   112.55  3.000
 KH1  H291  C29  C26   110.08  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
 KH1  Var_01  C4    C5   C10  C1    -51.05  30.0  1
 KH1  Var_02  C10   C5   C4   C3     52.70  30.0  1
 KH1  Var_03  C12   C11  C9   C8     50.71  30.0  1
 KH1  Var_04  C13   C12  C11  C9    -52.34  30.0  1
 KH1  Var_05  C14   C8   C9   C11   -53.76  30.0  1
 KH1  Var_06  C17   C16  C15  C14     8.87  30.0  1
 KH1  Var_07  C7    C6   C5   C4    175.87   0.0  2
 KH1  Var_08  C9    C8   C7   C6     -1.91   0.0  2
 KH1  Var_09  C8    C7   C6   C5    177.46  30.0  2
 KH1  Var_10  H191  C19  C10  C1    178.63   0.0  2
 KH1  Var_11  C23   C22  O4   C20  -170.62  30.0  3
 KH1  Var_12  C24   C23  C22  O4    178.08  30.0  3
 KH1  Var_13  C25   C24  C23  C22   178.44  30.0  3
 KH1  Var_14  O3    C25  C24  C23   -63.28  30.0  2
 KH1  Var_15  C29   C26  C25  O3    -62.10  30.0  3
 KH1  Var_16  C28   C27  C25  O3    -60.79  30.0  3
 KH1  Var_17  H291  C29  C26  C25   175.47  30.0  3
 KH1  Var_18  H281  C28  C27  C25   173.96  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
 KH1  chir_01  C1   C2   C10  O1   negativ
 KH1  chir_02  C3   O2   C4   C2   positiv
 KH1  chir_03  C13  C14  C17  C12  negativ
 KH1  chir_04  C14  C8   C13  C15  negativ
 KH1  chir_05  C17  C13  C16  C20  positiv
 KH1  chir_06  C20  O4   C17  C21  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
 KH1  plan-1  C4    0.020
 KH1  plan-1  C5    0.020
 KH1  plan-1  C6    0.020
 KH1  plan-1  C7    0.020
 KH1  plan-1  C10   0.020
 KH1  plan-1  HC6   0.020
 KH1  plan-2  C6    0.020
 KH1  plan-2  C7    0.020
 KH1  plan-2  C8    0.020
 KH1  plan-2  C9    0.020
 KH1  plan-2  C14   0.020
 KH1  plan-2  HC7   0.020
 KH1  plan-3  C1    0.020
 KH1  plan-3  C5    0.020
 KH1  plan-3  C10   0.020
 KH1  plan-3  C19   0.020
 KH1  plan-3  H191  0.020
 KH1  plan-3  H192  0.020

