# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 18:29:43 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-17-[(~{E},2~{R})-6-methyl-7-oxidanyl-hept-5-en-2-yl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O
#
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
 98H  98H  (5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-17-[(~{E},2~{R})-6-methyl-7-oxidanyl-hept-5-en-2-yl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione  ligand  79  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_98H
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
 98H  C3   C  CH2   0  -0.162   9.3112   0.5224   0.5365
 98H  O1   O  OH1   0  -0.668   9.1962   1.7801  -0.0763
 98H  C41  C  CH3   0  -0.649  -6.5528   1.5741   0.9649
 98H  C45  C  CH3   0  -0.663  -6.5495   0.5868  -1.3150
 98H  C49  C  CH2   0  -0.589  -3.8509   1.7361  -0.5210
 98H  C52  C  C     0   0.373  -2.3873   1.9237  -0.2163
 98H  C58  C  CH2   0  -0.536  -1.3567  -1.7317   0.4248
 98H  C12  C  CH2   0  -0.407   4.6422  -0.1754  -0.0933
 98H  C15  C  CH1   0  -0.234   3.2929  -0.7621  -0.5330
 98H  C17  C  CH1   0  -0.175   2.1577   0.0264   0.1401
 98H  C19  C  CT    0  -0.059   0.6925  -0.3822  -0.1317
 98H  C20  C  CT    0  -0.088  -0.0898   0.8808   0.3479
 98H  C21  C  CH2   0  -0.422   0.7067   2.0017  -0.3405
 98H  C24  C  CH2   0  -0.457   2.1705   1.5237  -0.2594
 98H  C27  C  C     0  -0.021  -1.5682   0.7275   0.0408
 98H  C28  C  C     0   0.152  -2.1489  -0.4930   0.1086
 98H  C29  C  CT    0  -0.145  -3.6171  -0.7359  -0.2549
 98H  C30  C  CH1   0  -0.202  -4.4216   0.5105   0.1706
 98H  C6   C  C     0   0.006   8.1322  -0.3626   0.2426
 98H  C7   C  C1    0  -0.247   7.0991   0.0443  -0.4959
 98H  C9   C  CH2   0  -0.493   5.8621  -0.7288  -0.8368
 98H  C32  C  CT    0  -0.223  -5.9746   0.4452   0.1065
 98H  C33  C  C     0   0.459  -6.4677  -0.8934   0.6470
 98H  C34  C  CH2   0  -0.567  -5.6938  -2.1146   0.2370
 98H  C37  C  CH2   0  -0.445  -4.1984  -1.9449   0.4915
 98H  O40  O  O     0  -0.398  -7.4495  -0.9750   1.3514
 98H  O53  O  O     0  -0.418  -1.9238   3.0506  -0.1839
 98H  C54  C  CH3   0  -0.669  -3.5994  -1.0327  -1.7670
 98H  C61  C  CH2   0  -0.430   0.1548  -1.5829   0.6276
 98H  C64  C  CH3   0  -0.659   0.0103   1.1214   1.8683
 98H  C68  C  CH3   0  -0.679   0.5120  -0.6141  -1.6402
 98H  C72  C  CH3   0  -0.674   3.2459  -2.2585  -0.2310
 98H  C76  C  CH3   0  -0.724   8.2665  -1.7192   0.8696
 98H  H1   H  HCH2  0   0.200  10.2211  -0.0027   0.2076
 98H  H2   H  HCH2  0   0.203   9.4030   0.6141   1.6293
 98H  H3   H  HOH1  0   0.458   9.9370   2.3187   0.2144
 98H  H4   H  HCH3  0   0.239  -7.6412   1.5758   0.9340
 98H  H5   H  HCH3  0   0.233  -6.2455   1.4830   2.0077
 98H  H6   H  HCH3  0   0.235  -6.2194   2.5469   0.6056
 98H  H7   H  HCH3  0   0.251  -6.2513   1.5403  -1.7523
 98H  H8   H  HCH3  0   0.240  -6.2349  -0.1999  -1.9969
 98H  H9   H  HCH3  0   0.246  -7.6399   0.5751  -1.2815
 98H  H10  H  HCH2  0   0.269  -4.3648   2.6519  -0.2286
 98H  H11  H  HCH2  0   0.269  -3.9607   1.6598  -1.6078
 98H  H12  H  HCH2  0   0.272  -1.7877  -2.1958   1.3165
 98H  H13  H  HCH2  0   0.257  -1.5478  -2.4549  -0.3755
 98H  H14  H  HCH2  0   0.235   4.6312   0.9092  -0.2312
 98H  H15  H  HCH2  0   0.209   4.7723  -0.3415   0.9824
 98H  H16  H  HCH1  0   0.207   3.2138  -0.6249  -1.6195
 98H  H17  H  HCH1  0   0.210   2.3272  -0.0583   1.2207
 98H  H18  H  HCH2  0   0.222   0.3991   2.1287  -1.3797
 98H  H19  H  HCH2  0   0.230   0.5694   2.9650   0.1452
 98H  H20  H  HCH2  0   0.229   2.7414   2.1156   0.4575
 98H  H21  H  HCH2  0   0.223   2.6662   1.6582  -1.2252
 98H  H22  H  HCH1  0   0.246  -4.1985   0.6201   1.2412
 98H  H23  H  H     0   0.229   7.1160   1.0584  -0.8830
 98H  H24  H  HCH2  0   0.229   5.9904  -1.7917  -0.6302
 98H  H25  H  HCH2  0   0.224   5.6812  -0.6455  -1.9145
 98H  H26  H  HCH2  0   0.270  -6.0759  -2.9796   0.7801
 98H  H27  H  HCH2  0   0.266  -5.8804  -2.3053  -0.8240
 98H  H28  H  HCH2  0   0.258  -3.6959  -2.8670   0.1963
 98H  H29  H  HCH2  0   0.250  -4.0343  -1.8278   1.5671
 98H  H30  H  HCH3  0   0.244  -2.9064  -1.8506  -1.9706
 98H  H31  H  HCH3  0   0.244  -4.5654  -1.3411  -2.1610
 98H  H32  H  HCH3  0   0.244  -3.2586  -0.1799  -2.3521
 98H  H33  H  HCH2  0   0.231   0.3884  -1.4887   1.6895
 98H  H34  H  HCH2  0   0.242   0.6286  -2.5093   0.3041
 98H  H35  H  HCH3  0   0.235  -0.5556   2.0185   2.1252
 98H  H36  H  HCH3  0   0.229  -0.4078   0.3024   2.4532
 98H  H37  H  HCH3  0   0.233   1.0348   1.2868   2.2055
 98H  H38  H  HCH3  0   0.242  -0.5341  -0.6724  -1.9411
 98H  H39  H  HCH3  0   0.234   0.9722   0.1712  -2.2404
 98H  H40  H  HCH3  0   0.231   0.9825  -1.5542  -1.9320
 98H  H41  H  HCH3  0   0.230   2.3848  -2.7458  -0.6858
 98H  H42  H  HCH3  0   0.234   4.1294  -2.7716  -0.6116
 98H  H43  H  HCH3  0   0.212   3.2001  -2.4371   0.8462
 98H  H44  H  HCH3  0   0.236   8.4360  -1.6318   1.9458
 98H  H45  H  HCH3  0   0.245   7.3924  -2.3499   0.7261
 98H  H46  H  HCH3  0   0.237   9.1300  -2.2531   0.4639

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
 98H  C41  C32  single  1.531  0.020  1.531
 98H  C45  C32  single  1.540  0.020  1.540
 98H  O40  C33  double  1.211  0.020  1.211
 98H  C32  C33  single  1.526  0.020  1.526
 98H  C32  C30  single  1.556  0.020  1.556
 98H  C33  C34  single  1.503  0.020  1.503
 98H  C34  C37  single  1.526  0.020  1.526
 98H  C30  C49  single  1.519  0.020  1.519
 98H  C30  C29  single  1.543  0.020  1.543
 98H  C49  C52  single  1.507  0.020  1.507
 98H  C37  C29  single  1.535  0.020  1.535
 98H  C29  C54  single  1.541  0.020  1.541
 98H  C29  C28  single  1.532  0.020  1.532
 98H  O53  C52  double  1.219  0.020  1.219
 98H  C52  C27  single  1.472  0.020  1.472
 98H  C28  C27  double  1.353  0.020  1.353
 98H  C28  C58  single  1.504  0.020  1.504
 98H  C27  C20  single  1.518  0.020  1.518
 98H  C58  C61  single  1.532  0.020  1.532
 98H  C20  C64  single  1.543  0.020  1.543
 98H  C20  C21  single  1.538  0.020  1.538
 98H  C20  C19  single  1.561  0.020  1.561
 98H  C21  C24  single  1.542  0.020  1.542
 98H  C68  C19  single  1.537  0.020  1.537
 98H  C19  C61  single  1.519  0.020  1.519
 98H  C19  C17  single  1.545  0.020  1.545
 98H  C24  C17  single  1.550  0.020  1.550
 98H  C17  C15  single  1.537  0.020  1.537
 98H  C15  C72  single  1.527  0.020  1.527
 98H  C15  C12  single  1.536  0.020  1.536
 98H  C12  C9   single  1.532  0.020  1.532
 98H  C7   C9   single  1.498  0.020  1.498
 98H  C7   C6   double  1.333  0.020  1.333
 98H  C3   C6   single  1.503  0.020  1.503
 98H  C3   O1   single  1.404  0.020  1.404
 98H  C6   C76  single  1.501  0.020  1.501
 98H  C3   H1   single  0.970  0.020  1.090
 98H  C3   H2   single  0.970  0.020  1.090
 98H  O1   H3   single  0.850  0.020  0.980
 98H  C41  H4   single  0.970  0.020  1.090
 98H  C41  H5   single  0.970  0.020  1.090
 98H  C41  H6   single  0.970  0.020  1.090
 98H  C45  H7   single  0.970  0.020  1.090
 98H  C45  H8   single  0.970  0.020  1.090
 98H  C45  H9   single  0.970  0.020  1.090
 98H  C49  H10  single  0.970  0.020  1.090
 98H  C49  H11  single  0.970  0.020  1.090
 98H  C58  H12  single  0.970  0.020  1.090
 98H  C58  H13  single  0.970  0.020  1.090
 98H  C12  H14  single  0.970  0.020  1.090
 98H  C12  H15  single  0.970  0.020  1.090
 98H  C15  H16  single  0.970  0.020  1.090
 98H  C17  H17  single  0.970  0.020  1.090
 98H  C21  H18  single  0.970  0.020  1.090
 98H  C21  H19  single  0.970  0.020  1.090
 98H  C24  H20  single  0.970  0.020  1.090
 98H  C24  H21  single  0.970  0.020  1.090
 98H  C30  H22  single  0.970  0.020  1.090
 98H  C7   H23  single  0.930  0.020  1.080
 98H  C9   H24  single  0.970  0.020  1.090
 98H  C9   H25  single  0.970  0.020  1.090
 98H  C34  H26  single  0.970  0.020  1.090
 98H  C34  H27  single  0.970  0.020  1.090
 98H  C37  H28  single  0.970  0.020  1.090
 98H  C37  H29  single  0.970  0.020  1.090
 98H  C54  H30  single  0.970  0.020  1.090
 98H  C54  H31  single  0.970  0.020  1.090
 98H  C54  H32  single  0.970  0.020  1.090
 98H  C61  H33  single  0.970  0.020  1.090
 98H  C61  H34  single  0.970  0.020  1.090
 98H  C64  H35  single  0.970  0.020  1.090
 98H  C64  H36  single  0.970  0.020  1.090
 98H  C64  H37  single  0.970  0.020  1.090
 98H  C68  H38  single  0.970  0.020  1.090
 98H  C68  H39  single  0.970  0.020  1.090
 98H  C68  H40  single  0.970  0.020  1.090
 98H  C72  H41  single  0.970  0.020  1.090
 98H  C72  H42  single  0.970  0.020  1.090
 98H  C72  H43  single  0.970  0.020  1.090
 98H  C76  H44  single  0.970  0.020  1.090
 98H  C76  H45  single  0.970  0.020  1.090
 98H  C76  H46  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
 98H  H2   C3   H1   105.51  3.000
 98H  H2   C3   C6   107.98  3.000
 98H  H1   C3   C6   108.00  3.000
 98H  H2   C3   O1   111.45  3.000
 98H  H1   C3   O1   111.38  3.000
 98H  C6   C3   O1   112.20  3.000
 98H  H3   O1   C3   107.88  3.000
 98H  H6   C41  H5   107.68  3.000
 98H  H6   C41  H4   107.17  3.000
 98H  H5   C41  H4   107.98  3.000
 98H  H6   C41  C32  110.97  3.000
 98H  H5   C41  C32  111.58  3.000
 98H  H4   C41  C32  111.26  3.000
 98H  H9   C45  H8   107.49  3.000
 98H  H9   C45  H7   107.16  3.000
 98H  H8   C45  H7   107.58  3.000
 98H  H9   C45  C32  110.11  3.000
 98H  H8   C45  C32  113.84  3.000
 98H  H7   C45  C32  110.39  3.000
 98H  H11  C49  H10  106.11  3.000
 98H  H11  C49  C30  110.99  3.000
 98H  H10  C49  C30  112.25  3.000
 98H  H11  C49  C52  107.87  3.000
 98H  H10  C49  C52  107.40  3.000
 98H  C30  C49  C52  111.93  3.000
 98H  O53  C52  C27  122.34  3.000
 98H  C27  C52  C49  118.33  3.000
 98H  O53  C52  C49  119.33  3.000
 98H  H13  C58  H12  104.28  3.000
 98H  H13  C58  C61  109.45  3.000
 98H  H12  C58  C61  108.79  3.000
 98H  H13  C58  C28  107.35  3.000
 98H  H12  C58  C28  108.26  3.000
 98H  C61  C58  C28  117.87  3.000
 98H  H15  C12  H14  105.98  3.000
 98H  H15  C12  C9   109.09  3.000
 98H  H14  C12  C9   107.77  3.000
 98H  H15  C12  C15  109.11  3.000
 98H  H14  C12  C15  109.51  3.000
 98H  C9   C12  C15  115.01  3.000
 98H  H16  C15  C72  108.41  3.000
 98H  H16  C15  C17  108.42  3.000
 98H  C72  C15  C17  113.16  3.000
 98H  H16  C15  C12  107.40  3.000
 98H  C72  C15  C12  110.17  3.000
 98H  C17  C15  C12  109.12  3.000
 98H  H17  C17  C24  109.11  3.000
 98H  H17  C17  C19  107.42  3.000
 98H  C24  C17  C19  102.59  3.000
 98H  H17  C17  C15  106.11  3.000
 98H  C24  C17  C15  112.12  3.000
 98H  C19  C17  C15  119.18  3.000
 98H  C68  C19  C61  109.25  3.000
 98H  C61  C19  C20  107.97  3.000
 98H  C68  C19  C20  111.39  3.000
 98H  C61  C19  C17  117.18  3.000
 98H  C68  C19  C17  108.91  3.000
 98H  C20  C19  C17  101.96  3.000
 98H  C64  C20  C27  106.17  3.000
 98H  C64  C20  C21  107.09  3.000
 98H  C27  C20  C21  119.18  3.000
 98H  C21  C20  C19  101.10  3.000
 98H  C64  C20  C19  113.36  3.000
 98H  C27  C20  C19  110.14  3.000
 98H  H19  C21  H18  106.66  3.000
 98H  H19  C21  C24  111.78  3.000
 98H  H18  C21  C24  110.72  3.000
 98H  H19  C21  C20  112.35  3.000
 98H  H18  C21  C20  111.42  3.000
 98H  C24  C21  C20  104.02  3.000
 98H  H21  C24  H20  106.04  3.000
 98H  H21  C24  C21  110.22  3.000
 98H  H20  C24  C21  111.29  3.000
 98H  H21  C24  C17  110.50  3.000
 98H  H20  C24  C17  111.04  3.000
 98H  C21  C24  C17  107.77  3.000
 98H  C28  C27  C20  119.93  3.000
 98H  C20  C27  C52  119.68  3.000
 98H  C28  C27  C52  120.18  3.000
 98H  C29  C28  C27  122.84  3.000
 98H  C27  C28  C58  121.82  3.000
 98H  C29  C28  C58  115.10  3.000
 98H  C54  C29  C37  109.25  3.000
 98H  C54  C29  C30  115.59  3.000
 98H  C37  C29  C30  107.73  3.000
 98H  C54  C29  C28  104.62  3.000
 98H  C37  C29  C28  111.87  3.000
 98H  C30  C29  C28  107.83  3.000
 98H  H22  C30  C32  104.30  3.000
 98H  H22  C30  C29  104.08  3.000
 98H  C32  C30  C29  118.37  3.000
 98H  H22  C30  C49  106.67  3.000
 98H  C29  C30  C49  109.29  3.000
 98H  C32  C30  C49  112.97  3.000
 98H  C76  C6   C7   125.21  3.000
 98H  C76  C6   C3   112.36  3.000
 98H  C7   C6   C3   122.43  3.000
 98H  H23  C7   C9   114.44  3.000
 98H  H23  C7   C6   118.06  3.000
 98H  C9   C7   C6   127.47  3.000
 98H  H25  C9   H24  106.25  3.000
 98H  H25  C9   C7   108.72  3.000
 98H  H24  C9   C7   111.27  3.000
 98H  H25  C9   C12  108.56  3.000
 98H  H24  C9   C12  110.73  3.000
 98H  C7   C9   C12  111.14  3.000
 98H  C33  C32  C30  110.18  3.000
 98H  C30  C32  C45  114.01  3.000
 98H  C33  C32  C45  106.68  3.000
 98H  C30  C32  C41  108.84  3.000
 98H  C33  C32  C41  109.04  3.000
 98H  C45  C32  C41  107.98  3.000
 98H  O40  C33  C34  121.43  3.000
 98H  C34  C33  C32  116.74  3.000
 98H  O40  C33  C32  121.82  3.000
 98H  H27  C34  H26  106.55  3.000
 98H  H27  C34  C37  110.38  3.000
 98H  H26  C34  C37  110.39  3.000
 98H  H27  C34  C33  108.57  3.000
 98H  H26  C34  C33  109.16  3.000
 98H  C37  C34  C33  111.64  3.000
 98H  H29  C37  H28  106.70  3.000
 98H  H29  C37  C34  108.83  3.000
 98H  H28  C37  C34  108.20  3.000
 98H  H29  C37  C29  109.68  3.000
 98H  H28  C37  C29  111.08  3.000
 98H  C34  C37  C29  112.18  3.000
 98H  H32  C54  H31  107.78  3.000
 98H  H32  C54  H30  106.73  3.000
 98H  H31  C54  H30  106.49  3.000
 98H  H32  C54  C29  112.33  3.000
 98H  H31  C54  C29  113.57  3.000
 98H  H30  C54  C29  109.55  3.000
 98H  H34  C61  H33  105.61  3.000
 98H  H34  C61  C19  111.69  3.000
 98H  H33  C61  C19  110.02  3.000
 98H  H34  C61  C58  107.88  3.000
 98H  H33  C61  C58  110.39  3.000
 98H  C19  C61  C58  111.09  3.000
 98H  H37  C64  H36  107.96  3.000
 98H  H37  C64  H35  106.83  3.000
 98H  H36  C64  H35  107.01  3.000
 98H  H37  C64  C20  112.90  3.000
 98H  H36  C64  C20  112.76  3.000
 98H  H35  C64  C20  109.06  3.000
 98H  H40  C68  H39  106.94  3.000
 98H  H40  C68  H38  107.09  3.000
 98H  H39  C68  H38  106.96  3.000
 98H  H40  C68  C19  109.99  3.000
 98H  H39  C68  C19  112.46  3.000
 98H  H38  C68  C19  113.06  3.000
 98H  H43  C72  H42  107.52  3.000
 98H  H43  C72  H41  107.78  3.000
 98H  H42  C72  H41  106.52  3.000
 98H  H43  C72  C15  110.87  3.000
 98H  H42  C72  C15  111.55  3.000
 98H  H41  C72  C15  112.35  3.000
 98H  H46  C76  H45  107.62  3.000
 98H  H46  C76  H44  106.38  3.000
 98H  H45  C76  H44  107.52  3.000
 98H  H46  C76  C6   110.93  3.000
 98H  H45  C76  C6   113.41  3.000
 98H  H44  C76  C6   110.67  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
 98H  Var_01  C28  C27  C52  C49    -5.38  30.0  1
 98H  Var_02  C29  C28  C27  C52     8.40  30.0  1
 98H  Var_03  C20  C21  C24  C17    13.64  30.0  1
 98H  Var_04  C28  C58  C61  C19   -26.55  30.0  1
 98H  Var_05  C30  C49  C52  C27    30.53  30.0  1
 98H  Var_06  C61  C58  C28  C27    -1.94  30.0  1
 98H  Var_07  C33  C34  C37  C29   -58.36  30.0  1
 98H  Var_08  C34  C33  C32  C30   -41.90  30.0  1
 98H  Var_09  C37  C34  C33  C32    51.12  30.0  1
 98H  Var_10  H4   C41  C32  C30   179.00  30.0  3
 98H  Var_11  H7   C45  C32  C30   -59.47  30.0  3
 98H  Var_12  C9   C7   C6   C3   -178.78   0.0  2
 98H  Var_13  C7   C6   C3   O1     -1.36  30.0  3
 98H  Var_14  C6   C7   C9   C12   108.84  30.0  1
 98H  Var_15  C7   C9   C12  C15   171.25  30.0  3
 98H  Var_16  H44  C76  C6   C3     55.06  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
 98H  chir_01  C15  C17  C72  C12  positiv
 98H  chir_02  C17  C19  C24  C15  positiv
 98H  chir_03  C19  C20  C61  C17  positiv
 98H  chir_04  C20  C27  C21  C19  positiv
 98H  chir_05  C29  C37  C30  C28  negativ
 98H  chir_06  C30  C32  C49  C29  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
 98H  plan-1  C49  0.020
 98H  plan-1  C52  0.020
 98H  plan-1  C27  0.020
 98H  plan-1  O53  0.020
 98H  plan-2  C32  0.020
 98H  plan-2  C33  0.020
 98H  plan-2  C34  0.020
 98H  plan-2  O40  0.020
 98H  plan-3  C3   0.020
 98H  plan-3  C6   0.020
 98H  plan-3  C7   0.020
 98H  plan-3  C9   0.020
 98H  plan-3  C76  0.020
 98H  plan-3  H23  0.020

