# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:14:16 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-7-methyl-2-oxidanyl-octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](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
 YK8  YK8  (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-7-methyl-2-oxidanyl-octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol  ligand  78  30  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YK8
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
 YK8  C3   C  CH1   0   0.090  11.5448  18.6958   9.4781
 YK8  C15  C  CH2   0  -0.444  16.0989  24.5916   7.3849
 YK8  C16  C  CH2   0  -0.439  16.3355  25.4825   6.1496
 YK8  C17  C  CH1   0  -0.180  15.0413  25.4149   5.2950
 YK8  C20  C  CT    0   0.210  14.7931  26.7015   4.4661
 YK8  C22  C  CH2   0  -0.427  15.9460  26.8198   3.4539
 YK8  C23  C  CH2   0  -0.435  15.9154  28.0319   2.5262
 YK8  C24  C  CH2   0  -0.431  17.1388  28.1145   1.6131
 YK8  C25  C  CH2   0  -0.404  17.2088  26.9967   0.5781
 YK8  C26  C  CH1   0  -0.227  18.4286  27.0517  -0.3441
 YK8  C21  C  CH3   0  -0.698  13.4598  26.6404   3.7201
 YK8  C2   C  CH2   0  -0.466  10.5208  19.4704   8.6724
 YK8  C13  C  CT    0  -0.057  13.9736  24.8509   6.2724
 YK8  C18  C  CH3   0  -0.716  13.4202  25.9202   7.2194
 YK8  C12  C  CH2   0  -0.410  12.8287  24.0717   5.6227
 YK8  C11  C  CH2   0  -0.447  12.0407  23.2610   6.6518
 YK8  C9   C  CH1   0  -0.179  12.9101  22.3146   7.4877
 YK8  C10  C  CT    0  -0.130  12.0958  21.5071   8.5309
 YK8  C19  C  CH3   0  -0.675  11.2058  22.4240   9.3870
 YK8  C27  C  CH3   0  -0.651  18.4947  25.7989  -1.2127
 YK8  C28  C  CH3   0  -0.658  18.4355  28.2990  -1.2238
 YK8  C1   C  CH2   0  -0.433  11.2145  20.4881   7.7766
 YK8  C4   C  CH2   0  -0.549  12.3895  19.6647  10.3032
 YK8  C5   C  C     0   0.208  13.0261  20.7309   9.4491
 YK8  C6   C  C1    0  -0.332  14.3362  20.9626   9.5147
 YK8  C7   C  CH2   0  -0.451  15.0559  22.0230   8.7482
 YK8  C8   C  CH1   0  -0.242  14.1145  23.0384   8.1091
 YK8  C14  C  CH1   0  -0.176  14.8366  23.8217   7.0253
 YK8  O1   O  OH1   0  -0.677  10.8637  17.7620  10.2907
 YK8  O2   O  OH1   0  -0.683  14.8478  27.8787   5.2603
 YK8  H1   H  HCH1  0   0.189  12.2130  18.1759   8.7738
 YK8  H2   H  HCH2  0   0.229  16.9462  23.9343   7.5862
 YK8  H3   H  HCH2  0   0.215  15.9462  25.1923   8.2855
 YK8  H4   H  HCH2  0   0.226  17.1927  25.1269   5.5765
 YK8  H5   H  HCH2  0   0.223  16.5591  26.5093   6.4392
 YK8  H6   H  HCH1  0   0.212  15.1776  24.6230   4.5471
 YK8  H7   H  HCH2  0   0.220  15.9503  25.9018   2.8596
 YK8  H8   H  HCH2  0   0.231  16.8961  26.8316   3.9983
 YK8  H9   H  HCH2  0   0.224  15.8547  28.9448   3.1230
 YK8  H10  H  HCH2  0   0.210  15.0183  28.0123   1.9001
 YK8  H11  H  HCH2  0   0.205  18.0504  28.1031   2.2215
 YK8  H12  H  HCH2  0   0.223  17.1256  29.0827   1.1049
 YK8  H13  H  HCH2  0   0.200  16.2979  27.0142  -0.0339
 YK8  H14  H  HCH2  0   0.219  17.2095  26.0286   1.0891
 YK8  H15  H  HCH1  0   0.207  19.3250  27.0742   0.2884
 YK8  H16  H  HCH3  0   0.232  12.6065  26.6491   4.3984
 YK8  H17  H  HCH3  0   0.242  13.3428  27.4950   3.0532
 YK8  H18  H  HCH3  0   0.222  13.3912  25.7344   3.1164
 YK8  H19  H  HCH2  0   0.221   9.8196  19.9652   9.3527
 YK8  H20  H  HCH2  0   0.238   9.9325  18.7852   8.0563
 YK8  H21  H  HCH3  0   0.241  12.8423  25.4792   8.0315
 YK8  H22  H  HCH3  0   0.239  14.2021  26.5242   7.6823
 YK8  H23  H  HCH3  0   0.223  12.7310  26.5948   6.7043
 YK8  H24  H  HCH2  0   0.226  12.1374  24.7313   5.0954
 YK8  H25  H  HCH2  0   0.209  13.2509  23.3986   4.8676
 YK8  H26  H  HCH2  0   0.222  11.5009  23.9484   7.3070
 YK8  H27  H  HCH2  0   0.234  11.2731  22.6872   6.1270
 YK8  H28  H  HCH1  0   0.203  13.3408  21.5784   6.7917
 YK8  H29  H  HCH3  0   0.235  10.7686  21.8912  10.2310
 YK8  H30  H  HCH3  0   0.232  11.7752  23.2614   9.7933
 YK8  H31  H  HCH3  0   0.228  10.3778  22.8309   8.8048
 YK8  H32  H  HCH3  0   0.222  18.5187  24.8910  -0.6072
 YK8  H33  H  HCH3  0   0.211  17.6222  25.7363  -1.8684
 YK8  H34  H  HCH3  0   0.222  19.3835  25.7998  -1.8463
 YK8  H35  H  HCH3  0   0.227  18.4538  29.2201  -0.6405
 YK8  H36  H  HCH3  0   0.224  19.3084  28.3112  -1.8790
 YK8  H37  H  HCH3  0   0.210  17.5454  28.3255  -1.8580
 YK8  H38  H  HCH2  0   0.237  10.4649  21.0198   7.1851
 YK8  H39  H  HCH2  0   0.221  11.8453  19.9478   7.0616
 YK8  H40  H  HCH2  0   0.241  13.1635  19.1193  10.8518
 YK8  H41  H  HCH2  0   0.229  11.7374  20.1226  11.0570
 YK8  H42  H  H     0   0.221  14.9418  20.3492  10.1767
 YK8  H43  H  HCH2  0   0.222  15.6766  21.5512   7.9739
 YK8  H44  H  HCH2  0   0.237  15.7642  22.5320   9.4095
 YK8  H45  H  HCH1  0   0.213  13.7683  23.7178   8.8974
 YK8  H46  H  HCH1  0   0.204  15.1304  23.0729   6.2722
 YK8  H47  H  HOH1  0   0.446  11.5172  17.2543  10.7822
 YK8  H48  H  HOH1  0   0.444  14.0660  27.9095   5.8190

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
 YK8  C28  C26  single  1.526  0.020  1.526
 YK8  C27  C26  single  1.526  0.020  1.526
 YK8  C26  C25  single  1.530  0.020  1.530
 YK8  C25  C24  single  1.525  0.020  1.525
 YK8  C24  C23  single  1.529  0.020  1.529
 YK8  C23  C22  single  1.527  0.020  1.527
 YK8  C22  C20  single  1.539  0.020  1.539
 YK8  C21  C20  single  1.529  0.020  1.529
 YK8  C20  C17  single  1.551  0.020  1.551
 YK8  C20  O2   single  1.421  0.020  1.421
 YK8  C17  C16  single  1.552  0.020  1.552
 YK8  C17  C13  single  1.553  0.020  1.553
 YK8  C16  C15  single  1.541  0.020  1.541
 YK8  C12  C13  single  1.530  0.020  1.530
 YK8  C12  C11  single  1.529  0.020  1.529
 YK8  C13  C14  single  1.540  0.020  1.540
 YK8  C13  C18  single  1.532  0.020  1.532
 YK8  C14  C15  single  1.522  0.020  1.522
 YK8  C14  C8   single  1.520  0.020  1.520
 YK8  C11  C9   single  1.533  0.020  1.533
 YK8  C9   C8   single  1.537  0.020  1.537
 YK8  C9   C10  single  1.550  0.020  1.550
 YK8  C8   C7   single  1.525  0.020  1.525
 YK8  C7   C6   single  1.493  0.020  1.493
 YK8  C1   C10  single  1.544  0.020  1.544
 YK8  C1   C2   single  1.523  0.020  1.523
 YK8  C10  C5   single  1.520  0.020  1.520
 YK8  C10  C19  single  1.538  0.020  1.538
 YK8  C6   C5   double  1.332  0.020  1.332
 YK8  C5   C4   single  1.507  0.020  1.507
 YK8  C2   C3   single  1.516  0.020  1.516
 YK8  C3   C4   single  1.527  0.020  1.527
 YK8  C3   O1   single  1.413  0.020  1.413
 YK8  C3   H1   single  0.970  0.020  1.090
 YK8  C15  H2   single  0.970  0.020  1.090
 YK8  C15  H3   single  0.970  0.020  1.090
 YK8  C16  H4   single  0.970  0.020  1.090
 YK8  C16  H5   single  0.970  0.020  1.090
 YK8  C17  H6   single  0.970  0.020  1.090
 YK8  C22  H7   single  0.970  0.020  1.090
 YK8  C22  H8   single  0.970  0.020  1.090
 YK8  C23  H9   single  0.970  0.020  1.090
 YK8  C23  H10  single  0.970  0.020  1.090
 YK8  C24  H11  single  0.970  0.020  1.090
 YK8  C24  H12  single  0.970  0.020  1.090
 YK8  C25  H13  single  0.970  0.020  1.090
 YK8  C25  H14  single  0.970  0.020  1.090
 YK8  C26  H15  single  0.970  0.020  1.090
 YK8  C21  H16  single  0.970  0.020  1.090
 YK8  C21  H17  single  0.970  0.020  1.090
 YK8  C21  H18  single  0.970  0.020  1.090
 YK8  C2   H19  single  0.970  0.020  1.090
 YK8  C2   H20  single  0.970  0.020  1.090
 YK8  C18  H21  single  0.970  0.020  1.090
 YK8  C18  H22  single  0.970  0.020  1.090
 YK8  C18  H23  single  0.970  0.020  1.090
 YK8  C12  H24  single  0.970  0.020  1.090
 YK8  C12  H25  single  0.970  0.020  1.090
 YK8  C11  H26  single  0.970  0.020  1.090
 YK8  C11  H27  single  0.970  0.020  1.090
 YK8  C9   H28  single  0.970  0.020  1.090
 YK8  C19  H29  single  0.970  0.020  1.090
 YK8  C19  H30  single  0.970  0.020  1.090
 YK8  C19  H31  single  0.970  0.020  1.090
 YK8  C27  H32  single  0.970  0.020  1.090
 YK8  C27  H33  single  0.970  0.020  1.090
 YK8  C27  H34  single  0.970  0.020  1.090
 YK8  C28  H35  single  0.970  0.020  1.090
 YK8  C28  H36  single  0.970  0.020  1.090
 YK8  C28  H37  single  0.970  0.020  1.090
 YK8  C1   H38  single  0.970  0.020  1.090
 YK8  C1   H39  single  0.970  0.020  1.090
 YK8  C4   H40  single  0.970  0.020  1.090
 YK8  C4   H41  single  0.970  0.020  1.090
 YK8  C6   H42  single  0.930  0.020  1.080
 YK8  C7   H43  single  0.970  0.020  1.090
 YK8  C7   H44  single  0.970  0.020  1.090
 YK8  C8   H45  single  0.970  0.020  1.090
 YK8  C14  H46  single  0.970  0.020  1.090
 YK8  O1   H47  single  0.850  0.020  0.980
 YK8  O2   H48  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
 YK8  H1   C3   O1   110.38  3.000
 YK8  H1   C3   C4   108.02  3.000
 YK8  O1   C3   C4   112.03  3.000
 YK8  H1   C3   C2   108.13  3.000
 YK8  O1   C3   C2   108.53  3.000
 YK8  C4   C3   C2   109.66  3.000
 YK8  H3   C15  H2   106.71  3.000
 YK8  H3   C15  C14  110.90  3.000
 YK8  H2   C15  C14  112.53  3.000
 YK8  H3   C15  C16  111.35  3.000
 YK8  H2   C15  C16  112.14  3.000
 YK8  C14  C15  C16  103.32  3.000
 YK8  H5   C16  H4   106.59  3.000
 YK8  H5   C16  C17  110.99  3.000
 YK8  H4   C16  C17  110.60  3.000
 YK8  H5   C16  C15  111.29  3.000
 YK8  H4   C16  C15  110.69  3.000
 YK8  C17  C16  C15  106.74  3.000
 YK8  H6   C17  C13  104.60  3.000
 YK8  H6   C17  C20  104.73  3.000
 YK8  C13  C17  C20  121.84  3.000
 YK8  H6   C17  C16  107.64  3.000
 YK8  C13  C17  C16  104.03  3.000
 YK8  C20  C17  C16  113.06  3.000
 YK8  O2   C20  C21  109.84  3.000
 YK8  O2   C20  C22  105.97  3.000
 YK8  C21  C20  C22  109.60  3.000
 YK8  O2   C20  C17  112.48  3.000
 YK8  C21  C20  C17  111.55  3.000
 YK8  C22  C20  C17  107.19  3.000
 YK8  H8   C22  H7   106.01  3.000
 YK8  H8   C22  C23  108.12  3.000
 YK8  H7   C22  C23  109.66  3.000
 YK8  H8   C22  C20  108.90  3.000
 YK8  H7   C22  C20  107.21  3.000
 YK8  C23  C22  C20  116.47  3.000
 YK8  H10  C23  H9   106.38  3.000
 YK8  H10  C23  C24  108.37  3.000
 YK8  H9   C23  C24  109.01  3.000
 YK8  H10  C23  C22  110.49  3.000
 YK8  H9   C23  C22  109.43  3.000
 YK8  C24  C23  C22  112.94  3.000
 YK8  H12  C24  H11  106.09  3.000
 YK8  H12  C24  C25  109.52  3.000
 YK8  H11  C24  C25  109.33  3.000
 YK8  H12  C24  C23  108.41  3.000
 YK8  H11  C24  C23  109.48  3.000
 YK8  C25  C24  C23  113.74  3.000
 YK8  H14  C25  H13  105.96  3.000
 YK8  H14  C25  C26  108.21  3.000
 YK8  H13  C25  C26  108.96  3.000
 YK8  H14  C25  C24  109.36  3.000
 YK8  H13  C25  C24  109.19  3.000
 YK8  C26  C25  C24  114.79  3.000
 YK8  H15  C26  C28  108.17  3.000
 YK8  H15  C26  C27  108.03  3.000
 YK8  C28  C26  C27  110.04  3.000
 YK8  H15  C26  C25  107.74  3.000
 YK8  C27  C26  C25  110.37  3.000
 YK8  C28  C26  C25  112.35  3.000
 YK8  H18  C21  H17  107.80  3.000
 YK8  H18  C21  H16  107.57  3.000
 YK8  H17  C21  H16  106.88  3.000
 YK8  H18  C21  C20  110.98  3.000
 YK8  H17  C21  C20  111.14  3.000
 YK8  H16  C21  C20  112.26  3.000
 YK8  H20  C2   H19  106.77  3.000
 YK8  H20  C2   C1   109.42  3.000
 YK8  H19  C2   C1   110.80  3.000
 YK8  H20  C2   C3   110.04  3.000
 YK8  H19  C2   C3   109.46  3.000
 YK8  C1   C2   C3   110.27  3.000
 YK8  C14  C13  C12  106.66  3.000
 YK8  C14  C13  C18  111.52  3.000
 YK8  C12  C13  C18  110.35  3.000
 YK8  C18  C13  C17  112.57  3.000
 YK8  C14  C13  C17   99.50  3.000
 YK8  C12  C13  C17  115.60  3.000
 YK8  H23  C18  H22  108.06  3.000
 YK8  H23  C18  H21  105.46  3.000
 YK8  H22  C18  H21  106.73  3.000
 YK8  H23  C18  C13  111.54  3.000
 YK8  H22  C18  C13  112.94  3.000
 YK8  H21  C18  C13  111.70  3.000
 YK8  H25  C12  H24  106.39  3.000
 YK8  H25  C12  C11  109.67  3.000
 YK8  H24  C12  C11  108.62  3.000
 YK8  H25  C12  C13  108.48  3.000
 YK8  H24  C12  C13  111.81  3.000
 YK8  C11  C12  C13  111.71  3.000
 YK8  H27  C11  H26  105.75  3.000
 YK8  H27  C11  C9   109.63  3.000
 YK8  H26  C11  C9   109.98  3.000
 YK8  H27  C11  C12  108.50  3.000
 YK8  H26  C11  C12  108.95  3.000
 YK8  C9   C11  C12  113.71  3.000
 YK8  H28  C9   C8   105.31  3.000
 YK8  H28  C9   C10  106.42  3.000
 YK8  C8   C9   C10  112.64  3.000
 YK8  H28  C9   C11  106.86  3.000
 YK8  C10  C9   C11  113.00  3.000
 YK8  C8   C9   C11  111.97  3.000
 YK8  C5   C10  C1   107.90  3.000
 YK8  C5   C10  C19  108.80  3.000
 YK8  C1   C10  C19  109.57  3.000
 YK8  C19  C10  C9   111.59  3.000
 YK8  C5   C10  C9   110.55  3.000
 YK8  C1   C10  C9   108.35  3.000
 YK8  H31  C19  H30  107.97  3.000
 YK8  H31  C19  H29  106.93  3.000
 YK8  H30  C19  H29  107.23  3.000
 YK8  H31  C19  C10  111.38  3.000
 YK8  H30  C19  C10  111.27  3.000
 YK8  H29  C19  C10  111.83  3.000
 YK8  H34  C27  H33  107.57  3.000
 YK8  H34  C27  H32  107.74  3.000
 YK8  H33  C27  H32  107.61  3.000
 YK8  H34  C27  C26  111.41  3.000
 YK8  H33  C27  C26  110.73  3.000
 YK8  H32  C27  C26  111.60  3.000
 YK8  H37  C28  H36  107.61  3.000
 YK8  H37  C28  H35  107.67  3.000
 YK8  H36  C28  H35  107.35  3.000
 YK8  H37  C28  C26  110.52  3.000
 YK8  H36  C28  C26  111.02  3.000
 YK8  H35  C28  C26  112.46  3.000
 YK8  H39  C1   H38  106.35  3.000
 YK8  H39  C1   C10  108.39  3.000
 YK8  H38  C1   C10  109.57  3.000
 YK8  H39  C1   C2   108.45  3.000
 YK8  H38  C1   C2   109.33  3.000
 YK8  C10  C1   C2   114.43  3.000
 YK8  H41  C4   H40  106.50  3.000
 YK8  H41  C4   C5   110.19  3.000
 YK8  H40  C4   C5   109.75  3.000
 YK8  H41  C4   C3   107.90  3.000
 YK8  H40  C4   C3   110.23  3.000
 YK8  C5   C4   C3   112.10  3.000
 YK8  C6   C5   C4   120.70  3.000
 YK8  C4   C5   C10  116.42  3.000
 YK8  C6   C5   C10  122.87  3.000
 YK8  H42  C6   C7   116.42  3.000
 YK8  H42  C6   C5   118.67  3.000
 YK8  C7   C6   C5   124.91  3.000
 YK8  H44  C7   H43  105.06  3.000
 YK8  H44  C7   C8   110.06  3.000
 YK8  H43  C7   C8   109.83  3.000
 YK8  H44  C7   C6   109.39  3.000
 YK8  H43  C7   C6   109.21  3.000
 YK8  C8   C7   C6   112.98  3.000
 YK8  H45  C8   C14  110.08  3.000
 YK8  H45  C8   C7   107.82  3.000
 YK8  C14  C8   C7   110.41  3.000
 YK8  H45  C8   C9   109.58  3.000
 YK8  C7   C8   C9   109.86  3.000
 YK8  C14  C8   C9   109.08  3.000
 YK8  H46  C14  C8   105.30  3.000
 YK8  H46  C14  C13  105.63  3.000
 YK8  C8   C14  C13  115.27  3.000
 YK8  H46  C14  C15  106.51  3.000
 YK8  C8   C14  C15  119.11  3.000
 YK8  C13  C14  C15  104.03  3.000
 YK8  H47  O1   C3   108.36  3.000
 YK8  H48  O2   C20  108.66  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
 YK8  Var_01  C7   C6   C5   C10     2.10   0.0  0
 YK8  Var_02  C10  C1   C2   C3    -58.10  30.0  1
 YK8  Var_03  C10  C5   C4   C3     52.23  30.0  1
 YK8  Var_04  C14  C15  C16  C17    12.40  30.0  1
 YK8  Var_05  C9   C11  C12  C13   -54.80  30.0  1
 YK8  Var_06  C8   C7   C6   C5     13.10  30.0  1
 YK8  Var_07  C24  C23  C22  C20   176.55  30.0  1
 YK8  Var_08  C25  C24  C23  C22    67.15  30.0  2
 YK8  Var_09  C26  C25  C24  C23  -179.67  30.0  1
 YK8  Var_10  C28  C26  C25  C24   -64.08  30.0  2
 YK8  Var_11  H35  C28  C26  C25    60.27  30.0  3
 YK8  Var_12  H32  C27  C26  C25   -57.00  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
 YK8  chir_01  C3   C2   C4   O1   negativ
 YK8  chir_02  C17  C20  C16  C13  negativ
 YK8  chir_03  C20  C22  C21  C17  negativ
 YK8  chir_04  C13  C12  C14  C17  negativ
 YK8  chir_05  C9   C11  C8   C10  negativ
 YK8  chir_06  C10  C1   C5   C9   negativ
 YK8  chir_07  C8   C7   C9   C14  positiv
 YK8  chir_08  C14  C13  C15  C8   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
 YK8  plan-1  C10  0.020
 YK8  plan-1  C4   0.020
 YK8  plan-1  C5   0.020
 YK8  plan-1  C6   0.020
 YK8  plan-1  C7   0.020
 YK8  plan-1  H42  0.020

