# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:41:32 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=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
 4D8  4D8  '(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid'  ligand  77  32  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4D8
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
 4D8  O3   O  OH1    0  -0.685  -6.9155  -1.0821   1.1034
 4D8  OC1  O  O      0  -0.614  -5.3074   1.6519   2.1735
 4D8  OC2  O  OC    -1  -0.598  -6.3812   2.3547   0.3656
 4D8  C13  C  CT     0  -0.073   1.5315  -0.3620  -0.3444
 4D8  C14  C  CH1    0  -0.241   0.6611   0.8140   0.1208
 4D8  C10  C  CT     0  -0.096  -2.8280  -0.8907  -0.2839
 4D8  C17  C  CH1    0  -0.163   2.9360   0.1771   0.0148
 4D8  C5   C  CH1    0  -0.193  -3.6093   0.3725   0.1666
 4D8  C8   C  C      0   0.059  -0.8139   0.6049  -0.0925
 4D8  C9   C  C      0   0.109  -1.3343  -0.6295  -0.0563
 4D8  C12  C  CH2    0  -0.409   1.0265  -1.5735   0.4275
 4D8  C15  C  CH2    0  -0.456   1.3476   2.0336  -0.4861
 4D8  C16  C  CH2    0  -0.444   2.8444   1.6814  -0.3691
 4D8  C11  C  CH2    0  -0.518  -0.4534  -1.8459   0.1320
 4D8  C4   C  CT     0  -0.219  -5.1577   0.2761   0.2119
 4D8  C6   C  CH2    0  -0.444  -3.0972   1.5946  -0.5826
 4D8  C7   C  CH2    0  -0.501  -1.6389   1.8506  -0.2401
 4D8  C1   C  CH2    0  -0.442  -3.3186  -2.0749   0.5686
 4D8  C20  C  CH1    0  -0.233   4.1761  -0.5014  -0.5847
 4D8  C3   C  CH1    0   0.106  -5.5054  -0.9544   1.0570
 4D8  C2   C  CH2    0  -0.476  -4.8351  -2.2224   0.5530
 4D8  C4B  C  CH3    0  -0.659  -5.8074   0.2093  -1.1700
 4D8  C22  C  CH2    0  -0.406   5.4393   0.1941  -0.0589
 4D8  C4A  C  C      0   0.442  -5.6677   1.5393   0.9826
 4D8  C21  C  CH3    0  -0.673   4.2321  -2.0005  -0.3011
 4D8  C23  C  CH2    0  -0.496   6.7558  -0.2976  -0.6683
 4D8  C24  C  C1     0  -0.251   7.9038   0.5683  -0.2511
 4D8  C25  C  C      0   0.077   8.9135   0.2621   0.5678
 4D8  C26  C  CH3    0  -0.704   9.9668   1.2774   0.9079
 4D8  C27  C  CH3    0  -0.720   9.1099  -1.0719   1.2258
 4D8  H1   H  HOH1   0   0.440  -7.1240  -1.8192   1.6854
 4D8  H3   H  HCH1   0   0.228   0.8192   0.8990   1.2080
 4D8  H4   H  HCH1   0   0.203   3.0278   0.1056   1.1082
 4D8  H5   H  HCH1   0   0.208  -3.3160   0.5081   1.2156
 4D8  H6   H  HCH2   0   0.227   1.5940  -2.4780   0.2039
 4D8  H7   H  HCH2   0   0.212   1.1613  -1.3846   1.4980
 4D8  H8   H  HCH2   0   0.220   1.0564   2.1729  -1.5303
 4D8  H9   H  HCH2   0   0.230   1.0953   2.9585   0.0349
 4D8  H10  H  HCH2   0   0.229   3.3380   2.3055   0.3770
 4D8  H11  H  HCH2   0   0.219   3.3612   1.8696  -1.3147
 4D8  H12  H  HCH2   0   0.243  -0.8483  -2.4608   0.9438
 4D8  H13  H  HCH2   0   0.225  -0.5326  -2.4813  -0.7581
 4D8  H14  H  HCH2   0   0.214  -3.2054   1.4567  -1.6608
 4D8  H15  H  HCH2   0   0.231  -3.6857   2.4810  -0.3385
 4D8  H16  H  HCH2   0   0.224  -1.5739   2.4160   0.6996
 4D8  H17  H  HCH2   0   0.235  -1.1863   2.5037  -0.9921
 4D8  H18  H  HCH2   0   0.231  -2.8628  -3.0074   0.2265
 4D8  H19  H  HCH2   0   0.219  -2.9894  -1.9353   1.6051
 4D8  H20  H  HCH1   0   0.205   4.1494  -0.3597  -1.6736
 4D8  H23  H  HCH3   0   0.226   1.9809  -1.4801  -2.1539
 4D8  H24  H  HCH1   0   0.187  -5.1151  -0.7644   2.0669
 4D8  H25  H  HCH2   0   0.214  -5.1940  -2.4775  -0.4484
 4D8  H26  H  HCH2   0   0.226  -5.1168  -3.0612   1.1994
 4D8  H27  H  HCH3   0   0.226  -2.2161  -1.9797  -2.0613
 4D8  H28  H  HCH3   0   0.224  -3.9430  -1.7235  -1.9951
 4D8  H29  H  HCH3   0   0.227  -2.8798  -0.3954  -2.4245
 4D8  H30  H  HCH3   0   0.205  -5.6081  -0.7311  -1.6795
 4D8  H31  H  HCH3   0   0.221  -6.8875   0.3224  -1.1047
 4D8  H32  H  HCH3   0   0.216  -5.4400   1.0048  -1.8176
 4D8  H33  H  HCH2   0   0.234   5.3638   1.2691  -0.2437
 4D8  H34  H  HCH2   0   0.208   5.4855   0.0786   1.0305
 4D8  H35  H  HCH3   0   0.233   5.1463  -2.4493  -0.6911
 4D8  H36  H  HCH3   0   0.210   4.2011  -2.1968   0.7736
 4D8  H37  H  HCH3   0   0.230   3.4026  -2.5366  -0.7602
 4D8  H38  H  HCH2   0   0.231   6.9332  -1.3390  -0.3993
 4D8  H39  H  HCH2   0   0.223   6.6657  -0.2726  -1.7604
 4D8  H40  H  H      0   0.218   7.8755   1.5812  -0.6494
 4D8  H41  H  HCH3   0   0.229  10.9584   0.9330   0.6027
 4D8  H42  H  HCH3   0   0.234   9.7807   2.2384   0.4286
 4D8  H43  H  HCH3   0   0.229  10.0167   1.4434   1.9873
 4D8  H44  H  HCH3   0   0.238   8.3509  -1.8061   0.9631
 4D8  H45  H  HCH3   0   0.233  10.0845  -1.4913   0.9623
 4D8  H46  H  HCH3   0   0.234   9.1059  -0.9646   2.3136
 4D8  C18  C  CH3    0  -0.679   1.4154  -0.5965  -1.8526
 4D8  H21  H  HCH3   0   0.239   0.3812  -0.7521  -2.1623
 4D8  C19  C  CH3    0  -0.663  -2.9837  -1.2603  -1.7709
 4D8  H22  H  HCH3   0   0.228   1.8019   0.2435  -2.4316

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
 4D8  OC1  C4A  deloc   1.249  0.020  1.249
 4D8  OC2  C4A  deloc   1.247  0.020  1.247
 4D8  C4A  C4   single  1.565  0.020  1.565
 4D8  C3   O3   single  1.417  0.020  1.417
 4D8  C3   C4   single  1.533  0.020  1.533
 4D8  C3   C2   single  1.520  0.020  1.520
 4D8  C4   C5   single  1.552  0.020  1.552
 4D8  C4   C4B  single  1.528  0.020  1.528
 4D8  C5   C6   single  1.522  0.020  1.522
 4D8  C5   C10  single  1.552  0.020  1.552
 4D8  C2   C1   single  1.524  0.020  1.524
 4D8  C7   C6   single  1.520  0.020  1.520
 4D8  C7   C8   single  1.501  0.020  1.501
 4D8  C26  C25  single  1.502  0.020  1.502
 4D8  C1   C10  single  1.539  0.020  1.539
 4D8  C15  C14  single  1.525  0.020  1.525
 4D8  C15  C16  single  1.542  0.020  1.542
 4D8  C8   C14  single  1.505  0.020  1.505
 4D8  C8   C9   double  1.340  0.020  1.340
 4D8  C14  C13  single  1.535  0.020  1.535
 4D8  C10  C9   single  1.533  0.020  1.533
 4D8  C10  C19  single  1.540  0.020  1.540
 4D8  C9   C11  single  1.514  0.020  1.514
 4D8  C11  C12  single  1.533  0.020  1.533
 4D8  C16  C17  single  1.555  0.020  1.555
 4D8  C25  C27  single  1.500  0.020  1.500
 4D8  C25  C24  double  1.336  0.020  1.336
 4D8  C17  C13  single  1.547  0.020  1.547
 4D8  C17  C20  single  1.536  0.020  1.536
 4D8  C13  C12  single  1.523  0.020  1.523
 4D8  C13  C18  single  1.531  0.020  1.531
 4D8  C23  C24  single  1.497  0.020  1.497
 4D8  C23  C22  single  1.532  0.020  1.532
 4D8  C22  C20  single  1.535  0.020  1.535
 4D8  C20  C21  single  1.527  0.020  1.527
 4D8  O3   H1   single  0.850  0.020  0.980
 4D8  C14  H3   single  0.970  0.020  1.090
 4D8  C17  H4   single  0.970  0.020  1.090
 4D8  C5   H5   single  0.970  0.020  1.090
 4D8  C12  H6   single  0.970  0.020  1.090
 4D8  C12  H7   single  0.970  0.020  1.090
 4D8  C15  H8   single  0.970  0.020  1.090
 4D8  C15  H9   single  0.970  0.020  1.090
 4D8  C16  H10  single  0.970  0.020  1.090
 4D8  C16  H11  single  0.970  0.020  1.090
 4D8  C11  H12  single  0.970  0.020  1.090
 4D8  C11  H13  single  0.970  0.020  1.090
 4D8  C6   H14  single  0.970  0.020  1.090
 4D8  C6   H15  single  0.970  0.020  1.090
 4D8  C7   H16  single  0.970  0.020  1.090
 4D8  C7   H17  single  0.970  0.020  1.090
 4D8  C1   H18  single  0.970  0.020  1.090
 4D8  C1   H19  single  0.970  0.020  1.090
 4D8  C20  H20  single  0.970  0.020  1.090
 4D8  C18  H21  single  0.970  0.020  1.090
 4D8  C18  H22  single  0.970  0.020  1.090
 4D8  C18  H23  single  0.970  0.020  1.090
 4D8  C3   H24  single  0.970  0.020  1.090
 4D8  C2   H25  single  0.970  0.020  1.090
 4D8  C2   H26  single  0.970  0.020  1.090
 4D8  C19  H27  single  0.970  0.020  1.090
 4D8  C19  H28  single  0.970  0.020  1.090
 4D8  C19  H29  single  0.970  0.020  1.090
 4D8  C4B  H30  single  0.970  0.020  1.090
 4D8  C4B  H31  single  0.970  0.020  1.090
 4D8  C4B  H32  single  0.970  0.020  1.090
 4D8  C22  H33  single  0.970  0.020  1.090
 4D8  C22  H34  single  0.970  0.020  1.090
 4D8  C21  H35  single  0.970  0.020  1.090
 4D8  C21  H36  single  0.970  0.020  1.090
 4D8  C21  H37  single  0.970  0.020  1.090
 4D8  C23  H38  single  0.970  0.020  1.090
 4D8  C23  H39  single  0.970  0.020  1.090
 4D8  C24  H40  single  0.930  0.020  1.080
 4D8  C26  H41  single  0.970  0.020  1.090
 4D8  C26  H42  single  0.970  0.020  1.090
 4D8  C26  H43  single  0.970  0.020  1.090
 4D8  C27  H44  single  0.970  0.020  1.090
 4D8  C27  H45  single  0.970  0.020  1.090
 4D8  C27  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
 4D8  H1   O3   C3   107.73  3.000
 4D8  C18  C13  C12  110.64  3.000
 4D8  C18  C13  C17  110.55  3.000
 4D8  C12  C13  C17  117.44  3.000
 4D8  C18  C13  C14  111.89  3.000
 4D8  C12  C13  C14  105.53  3.000
 4D8  C17  C13  C14  100.23  3.000
 4D8  H3   C14  C15  105.44  3.000
 4D8  H3   C14  C8   106.93  3.000
 4D8  C15  C14  C8   119.72  3.000
 4D8  H3   C14  C13  106.06  3.000
 4D8  C8   C14  C13  113.97  3.000
 4D8  C15  C14  C13  103.69  3.000
 4D8  C19  C10  C1   108.53  3.000
 4D8  C19  C10  C9   106.42  3.000
 4D8  C1   C10  C9   111.06  3.000
 4D8  C19  C10  C5   115.13  3.000
 4D8  C9   C10  C5   107.97  3.000
 4D8  C1   C10  C5   107.76  3.000
 4D8  H4   C17  C20  106.98  3.000
 4D8  H4   C17  C16  108.26  3.000
 4D8  C20  C17  C16  112.25  3.000
 4D8  H4   C17  C13  106.50  3.000
 4D8  C20  C17  C13  119.26  3.000
 4D8  C16  C17  C13  103.08  3.000
 4D8  H5   C5   C6   106.34  3.000
 4D8  H5   C5   C4   104.26  3.000
 4D8  C6   C5   C4   113.57  3.000
 4D8  H5   C5   C10  104.09  3.000
 4D8  C6   C5   C10  109.95  3.000
 4D8  C4   C5   C10  117.39  3.000
 4D8  C7   C8   C9   123.61  3.000
 4D8  C9   C8   C14  120.32  3.000
 4D8  C7   C8   C14  115.92  3.000
 4D8  C11  C9   C8   121.17  3.000
 4D8  C11  C9   C10  116.65  3.000
 4D8  C8   C9   C10  122.09  3.000
 4D8  H7   C12  H6   106.21  3.000
 4D8  H7   C12  C11  109.74  3.000
 4D8  H6   C12  C11  108.37  3.000
 4D8  H7   C12  C13  108.51  3.000
 4D8  H6   C12  C13  112.53  3.000
 4D8  C11  C12  C13  111.33  3.000
 4D8  H9   C15  H8   106.65  3.000
 4D8  H9   C15  C16  112.44  3.000
 4D8  H8   C15  C16  111.11  3.000
 4D8  H9   C15  C14  112.56  3.000
 4D8  H8   C15  C14  111.23  3.000
 4D8  C16  C15  C14  102.95  3.000
 4D8  H11  C16  H10  106.20  3.000
 4D8  H11  C16  C15  110.71  3.000
 4D8  H10  C16  C15  111.13  3.000
 4D8  H11  C16  C17  110.61  3.000
 4D8  H10  C16  C17  110.97  3.000
 4D8  C15  C16  C17  107.26  3.000
 4D8  H13  C11  H12  104.54  3.000
 4D8  H13  C11  C12  109.22  3.000
 4D8  H12  C11  C12  107.80  3.000
 4D8  H13  C11  C9   108.82  3.000
 4D8  H12  C11  C9   109.54  3.000
 4D8  C12  C11  C9   116.28  3.000
 4D8  C4A  C4   C4B  109.99  3.000
 4D8  C4B  C4   C3   111.53  3.000
 4D8  C4A  C4   C3   107.61  3.000
 4D8  C4B  C4   C5   113.60  3.000
 4D8  C3   C4   C5   107.00  3.000
 4D8  C4A  C4   C5   106.81  3.000
 4D8  H15  C6   H14  105.66  3.000
 4D8  H15  C6   C7   109.28  3.000
 4D8  H14  C6   C7   109.80  3.000
 4D8  H15  C6   C5   111.13  3.000
 4D8  H14  C6   C5   110.56  3.000
 4D8  C7   C6   C5   110.32  3.000
 4D8  H17  C7   H16  104.85  3.000
 4D8  H17  C7   C6   110.04  3.000
 4D8  H16  C7   C6   109.65  3.000
 4D8  H17  C7   C8   109.61  3.000
 4D8  H16  C7   C8   108.09  3.000
 4D8  C6   C7   C8   114.18  3.000
 4D8  H19  C1   H18  106.22  3.000
 4D8  H19  C1   C2   108.71  3.000
 4D8  H18  C1   C2   109.23  3.000
 4D8  H19  C1   C10  109.26  3.000
 4D8  H18  C1   C10  110.50  3.000
 4D8  C2   C1   C10  112.70  3.000
 4D8  H20  C20  C21  108.17  3.000
 4D8  H20  C20  C22  107.53  3.000
 4D8  C21  C20  C22  110.56  3.000
 4D8  H20  C20  C17  108.08  3.000
 4D8  C21  C20  C17  113.01  3.000
 4D8  C22  C20  C17  109.31  3.000
 4D8  H24  C3   C2   106.99  3.000
 4D8  H24  C3   C4   106.69  3.000
 4D8  C2   C3   C4   112.75  3.000
 4D8  H24  C3   O3   109.81  3.000
 4D8  C2   C3   O3   112.00  3.000
 4D8  C4   C3   O3   108.44  3.000
 4D8  H26  C2   H25  106.09  3.000
 4D8  H26  C2   C3   109.24  3.000
 4D8  H25  C2   C3   110.69  3.000
 4D8  H26  C2   C1   108.90  3.000
 4D8  H25  C2   C1   111.01  3.000
 4D8  C3   C2   C1   110.78  3.000
 4D8  H32  C4B  H31  107.13  3.000
 4D8  H32  C4B  H30  106.91  3.000
 4D8  H31  C4B  H30  107.44  3.000
 4D8  H32  C4B  C4   111.24  3.000
 4D8  H31  C4B  C4   111.30  3.000
 4D8  H30  C4B  C4   112.54  3.000
 4D8  H34  C22  H33  105.92  3.000
 4D8  H34  C22  C23  108.98  3.000
 4D8  H33  C22  C23  107.93  3.000
 4D8  H34  C22  C20  109.11  3.000
 4D8  H33  C22  C20  109.31  3.000
 4D8  C23  C22  C20  115.19  3.000
 4D8  C4   C4A  OC2  118.08  3.000
 4D8  C4   C4A  OC1  116.63  3.000
 4D8  OC2  C4A  OC1  125.29  3.000
 4D8  H37  C21  H36  107.73  3.000
 4D8  H37  C21  H35  106.57  3.000
 4D8  H36  C21  H35  107.55  3.000
 4D8  H37  C21  C20  112.15  3.000
 4D8  H36  C21  C20  110.98  3.000
 4D8  H35  C21  C20  111.61  3.000
 4D8  H39  C23  H38  106.32  3.000
 4D8  H39  C23  C24  109.11  3.000
 4D8  H38  C23  C24  111.04  3.000
 4D8  H39  C23  C22  108.57  3.000
 4D8  H38  C23  C22  110.39  3.000
 4D8  C24  C23  C22  111.25  3.000
 4D8  H40  C24  C25  117.21  3.000
 4D8  H40  C24  C23  114.60  3.000
 4D8  C25  C24  C23  128.16  3.000
 4D8  C27  C25  C26  114.20  3.000
 4D8  C27  C25  C24  124.87  3.000
 4D8  C26  C25  C24  120.93  3.000
 4D8  H43  C26  H42  107.94  3.000
 4D8  H43  C26  H41  106.39  3.000
 4D8  H42  C26  H41  108.05  3.000
 4D8  H43  C26  C25  110.99  3.000
 4D8  H42  C26  C25  112.13  3.000
 4D8  H41  C26  C25  111.09  3.000
 4D8  H46  C27  H45  106.30  3.000
 4D8  H46  C27  H44  107.70  3.000
 4D8  H45  C27  H44  107.74  3.000
 4D8  H46  C27  C25  110.41  3.000
 4D8  H45  C27  C25  110.61  3.000
 4D8  H44  C27  C25  113.75  3.000
 4D8  H23  C18  H22  107.05  3.000
 4D8  H23  C18  H21  107.30  3.000
 4D8  H22  C18  H21  107.16  3.000
 4D8  H23  C18  C13  110.90  3.000
 4D8  H22  C18  C13  112.22  3.000
 4D8  H21  C18  C13  111.93  3.000
 4D8  H29  C19  H28  107.36  3.000
 4D8  H29  C19  H27  107.26  3.000
 4D8  H28  C19  H27  106.53  3.000
 4D8  H29  C19  C10  112.29  3.000
 4D8  H28  C19  C10  112.96  3.000
 4D8  H27  C19  C10  110.12  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
 4D8  Var_01  C9   C11  C12  C13   -36.60  30.0  1
 4D8  Var_02  C17  C16  C15  C14    11.64  30.0  1
 4D8  Var_03  C6   C7   C8   C14   174.57  30.0  1
 4D8  Var_04  C10  C9   C8   C14  -179.29  30.0  1
 4D8  Var_05  C3   C2   C1   C10   -58.20  30.0  1
 4D8  Var_06  C12  C11  C9   C10  -177.09  30.0  1
 4D8  Var_07  C8   C7   C6   C5     38.25  30.0  1
 4D8  Var_08  C26  C25  C24  C23  -178.24   0.0  2
 4D8  Var_09  C24  C23  C22  C20   171.57  30.0  1
 4D8  Var_10  C25  C24  C23  C22   110.41  30.0  3
 4D8  Var_11  H41  C26  C25  C24  -120.14  30.0  3
 4D8  Var_12  H44  C27  C25  C24     1.11  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
 4D8  chir_01  C13  C17  C12  C14  negativ
 4D8  chir_02  C14  C13  C8   C15  positiv
 4D8  chir_03  C10  C1   C9   C5   positiv
 4D8  chir_04  C17  C16  C13  C20  negativ
 4D8  chir_05  C5   C4   C6   C10  positiv
 4D8  chir_06  C4   C3   C5   C4B  negativ
 4D8  chir_07  C20  C17  C22  C21  negativ
 4D8  chir_08  C3   O3   C4   C2   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
 4D8  plan-1  OC1  0.020
 4D8  plan-1  OC2  0.020
 4D8  plan-1  C4   0.020
 4D8  plan-1  C4A  0.020
 4D8  plan-2  C23  0.020
 4D8  plan-2  C24  0.020
 4D8  plan-2  C25  0.020
 4D8  plan-2  C26  0.020
 4D8  plan-2  C27  0.020
 4D8  plan-2  H40  0.020

