# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:00:47 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: [(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO
#
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
 ER0  ER0  '[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate'  ligand  83  31  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ER0
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
 ER0  C1   C  CH3   0  -0.651   2.7282  -7.4415  2.8191
 ER0  C2   C  CH1   0  -0.231   2.6330  -6.5454  4.0503
 ER0  C3   C  CH3   0  -0.658   1.8489  -7.2513  5.1526
 ER0  C4   C  CH2   0  -0.393   2.0277  -5.1886  3.6859
 ER0  C5   C  CH2   0  -0.426   2.0799  -4.1495  4.7997
 ER0  C6   C  CH2   0  -0.407   1.5433  -2.7897  4.3657
 ER0  C7   C  CH1   0  -0.220   1.5453  -1.7339  5.4743
 ER0  C8   C  CH3   0  -0.670   2.9612  -1.3481  5.8969
 ER0  C9   C  CH2   0  -0.414   0.7121  -0.5034  5.0970
 ER0  C10  C  CH2   0  -0.434   1.2144   0.2877  3.8931
 ER0  C11  C  CH2   0  -0.403   0.3636   1.5209  3.6051
 ER0  C12  C  CH1   0  -0.228   0.9261   2.4279  2.5084
 ER0  C13  C  CH3   0  -0.662   1.0653   1.6910  1.1784
 ER0  C14  C  CH2   0  -0.393   0.0849   3.6915  2.3146
 ER0  C15  C  CH2   0  -0.433   0.0167   4.6196  3.5244
 ER0  C16  C  CH2   0  -0.396  -0.5750   5.9785  3.1667
 ER0  C17  C  CH1   0  -0.227  -0.7454   6.9526  4.3357
 ER0  C18  C  CH3   0  -0.672   0.5923   7.3003  4.9829
 ER0  C19  C  CH2   0  -0.401  -1.4705   8.2082  3.8424
 ER0  C20  C  CH2   0  -0.441  -1.8247   9.2173  4.9286
 ER0  C21  C  CH2   0  -0.538  -2.6146  10.3984  4.3506
 ER0  C22  C  C     0   0.571  -2.8600  11.4559  5.3892
 ER0  O1   O  O     0  -0.450  -2.2243  12.4750  5.4992
 ER0  O2   O  O2    0  -0.469  -3.8490  11.1137  6.2137
 ER0  C23  C  CH2   0  -0.212  -4.1788  11.9936  7.3013
 ER0  C24  C  CH1   0   0.000  -5.1659  13.0570  6.8320
 ER0  O3   O  OH1   0  -0.675  -6.3296  12.4590  6.2997
 ER0  C25  C  CH1   0  -0.004  -5.6248  14.0044  7.9404
 ER0  O4   O  OH1   0  -0.672  -6.0958  13.2332  9.0205
 ER0  C26  C  CH2   0  -0.188  -4.5834  15.0291  8.3631
 ER0  O5   O  OH1   0  -0.663  -3.4984  14.4135  9.0136
 ER0  H1   H  HCH3  0   0.222   3.1961  -8.3980  3.0604
 ER0  H2   H  HCH3  0   0.211   1.7354  -7.6542  2.4144
 ER0  H3   H  HCH3  0   0.222   3.3162  -6.9745  2.0270
 ER0  H4   H  HCH1  0   0.207   3.6516  -6.3677  4.4171
 ER0  H5   H  HCH3  0   0.224   2.3124  -8.2046  5.4124
 ER0  H6   H  HCH3  0   0.227   1.7875  -6.6573  6.0651
 ER0  H7   H  HCH3  0   0.210   0.8276  -7.4600  4.8236
 ER0  H8   H  HCH2  0   0.201   0.9883  -5.3336  3.3660
 ER0  H9   H  HCH2  0   0.210   2.5590  -4.7923  2.8129
 ER0  H10  H  HCH2  0   0.211   3.1156  -4.0514  5.1409
 ER0  H11  H  HCH2  0   0.211   1.5075  -4.4931  5.6676
 ER0  H12  H  HCH2  0   0.210   0.5165  -2.9181  4.0038
 ER0  H13  H  HCH2  0   0.207   2.1226  -2.4311  3.5072
 ER0  H14  H  HCH1  0   0.210   1.0537  -2.1820  6.3474
 ER0  H15  H  HCH3  0   0.223   2.9455  -0.5717  6.6642
 ER0  H16  H  HCH3  0   0.229   3.5061  -2.1987  6.3078
 ER0  H17  H  HCH3  0   0.214   3.5436  -0.9684  5.0547
 ER0  H18  H  HCH2  0   0.211   0.6631   0.1644  5.9645
 ER0  H19  H  HCH2  0   0.211  -0.3181  -0.8255  4.9066
 ER0  H20  H  HCH2  0   0.220   1.2379  -0.3612  3.0138
 ER0  H21  H  HCH2  0   0.210   2.2477   0.6085  4.0629
 ER0  H22  H  HCH2  0   0.219   0.2643   2.0953  4.5316
 ER0  H23  H  HCH2  0   0.201  -0.6522   1.2127  3.3281
 ER0  H24  H  HCH1  0   0.202   1.9290   2.7472  2.8229
 ER0  H25  H  HCH3  0   0.228   1.7568   0.8505  1.2427
 ER0  H26  H  HCH3  0   0.210   0.0998   1.3008  0.8458
 ER0  H27  H  HCH3  0   0.223   1.4387   2.3581  0.3989
 ER0  H28  H  HCH2  0   0.210   0.5057   4.2533  1.4730
 ER0  H29  H  HCH2  0   0.204  -0.9295   3.4090  2.0090
 ER0  H30  H  HCH2  0   0.212  -0.5790   4.1657  4.3223
 ER0  H31  H  HCH2  0   0.211   1.0254   4.7447  3.9308
 ER0  H32  H  HCH2  0   0.203   0.0523   6.4505  2.4004
 ER0  H33  H  HCH2  0   0.213  -1.5543   5.8222  2.7000
 ER0  H34  H  HCH1  0   0.207  -1.3792   6.4675  5.0896
 ER0  H35  H  HCH3  0   0.231   0.4691   7.9590  5.8429
 ER0  H36  H  HCH3  0   0.232   1.1176   6.4135  5.3373
 ER0  H37  H  HCH3  0   0.211   1.2447   7.8094  4.2680
 ER0  H38  H  HCH2  0   0.211  -0.8483   8.6990  3.0847
 ER0  H39  H  HCH2  0   0.220  -2.3915   7.9055  3.3321
 ER0  H40  H  HCH2  0   0.231  -2.4107   8.7276  5.7111
 ER0  H41  H  HCH2  0   0.236  -0.9163   9.5955  5.4037
 ER0  H42  H  HCH2  0   0.258  -2.0536  10.8490  3.5310
 ER0  H43  H  HCH2  0   0.259  -3.5656  10.0418  3.9489
 ER0  H44  H  HCH2  0   0.251  -4.6337  11.3498  8.0524
 ER0  H45  H  HCH2  0   0.249  -3.2811  12.4436  7.7179
 ER0  H46  H  HCH1  0   0.223  -4.6738  13.6826  6.0735
 ER0  H47  H  HOH1  0   0.449  -6.0852  11.9413  5.5269
 ER0  H48  H  HCH1  0   0.229  -6.4371  14.5981  7.4943
 ER0  H49  H  HOH1  0   0.454  -6.5277  13.8198  9.6490
 ER0  H50  H  HCH2  0   0.203  -4.2711  15.5849  7.4692
 ER0  H51  H  HCH2  0   0.211  -5.0788  15.7558  9.0226
 ER0  H52  H  HOH1  0   0.459  -2.8489  15.0921  9.2173

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
 ER0  C13  C12  single  1.527  0.020  1.527
 ER0  C14  C12  single  1.530  0.020  1.530
 ER0  C14  C15  single  1.526  0.020  1.526
 ER0  C12  C11  single  1.530  0.020  1.530
 ER0  C11  C10  single  1.526  0.020  1.526
 ER0  C10  C9   single  1.526  0.020  1.526
 ER0  C16  C15  single  1.525  0.020  1.525
 ER0  C16  C17  single  1.531  0.020  1.531
 ER0  C6   C7   single  1.531  0.020  1.531
 ER0  C6   C5   single  1.525  0.020  1.525
 ER0  C19  C17  single  1.532  0.020  1.532
 ER0  C19  C20  single  1.524  0.020  1.524
 ER0  C8   C7   single  1.527  0.020  1.527
 ER0  C17  C18  single  1.526  0.020  1.526
 ER0  C9   C7   single  1.533  0.020  1.533
 ER0  C4   C5   single  1.524  0.020  1.524
 ER0  C4   C2   single  1.530  0.020  1.530
 ER0  C21  C20  single  1.534  0.020  1.534
 ER0  C21  C22  single  1.502  0.020  1.502
 ER0  C1   C2   single  1.526  0.020  1.526
 ER0  C2   C3   single  1.526  0.020  1.526
 ER0  C22  O2   single  1.332  0.020  1.332
 ER0  C22  O1   double  1.206  0.020  1.206
 ER0  O2   C23  single  1.437  0.020  1.437
 ER0  O3   C24  single  1.412  0.020  1.412
 ER0  O4   C25  single  1.408  0.020  1.408
 ER0  C23  C24  single  1.525  0.020  1.525
 ER0  C24  C25  single  1.529  0.020  1.529
 ER0  C25  C26  single  1.521  0.020  1.521
 ER0  O5   C26  single  1.407  0.020  1.407
 ER0  C1   H1   single  0.970  0.020  1.090
 ER0  C1   H2   single  0.970  0.020  1.090
 ER0  C1   H3   single  0.970  0.020  1.090
 ER0  C2   H4   single  0.970  0.020  1.090
 ER0  C3   H5   single  0.970  0.020  1.090
 ER0  C3   H6   single  0.970  0.020  1.090
 ER0  C3   H7   single  0.970  0.020  1.090
 ER0  C4   H8   single  0.970  0.020  1.090
 ER0  C4   H9   single  0.970  0.020  1.090
 ER0  C5   H10  single  0.970  0.020  1.090
 ER0  C5   H11  single  0.970  0.020  1.090
 ER0  C6   H12  single  0.970  0.020  1.090
 ER0  C6   H13  single  0.970  0.020  1.090
 ER0  C7   H14  single  0.970  0.020  1.090
 ER0  C8   H15  single  0.970  0.020  1.090
 ER0  C8   H16  single  0.970  0.020  1.090
 ER0  C8   H17  single  0.970  0.020  1.090
 ER0  C9   H18  single  0.970  0.020  1.090
 ER0  C9   H19  single  0.970  0.020  1.090
 ER0  C10  H20  single  0.970  0.020  1.090
 ER0  C10  H21  single  0.970  0.020  1.090
 ER0  C11  H22  single  0.970  0.020  1.090
 ER0  C11  H23  single  0.970  0.020  1.090
 ER0  C12  H24  single  0.970  0.020  1.090
 ER0  C13  H25  single  0.970  0.020  1.090
 ER0  C13  H26  single  0.970  0.020  1.090
 ER0  C13  H27  single  0.970  0.020  1.090
 ER0  C14  H28  single  0.970  0.020  1.090
 ER0  C14  H29  single  0.970  0.020  1.090
 ER0  C15  H30  single  0.970  0.020  1.090
 ER0  C15  H31  single  0.970  0.020  1.090
 ER0  C16  H32  single  0.970  0.020  1.090
 ER0  C16  H33  single  0.970  0.020  1.090
 ER0  C17  H34  single  0.970  0.020  1.090
 ER0  C18  H35  single  0.970  0.020  1.090
 ER0  C18  H36  single  0.970  0.020  1.090
 ER0  C18  H37  single  0.970  0.020  1.090
 ER0  C19  H38  single  0.970  0.020  1.090
 ER0  C19  H39  single  0.970  0.020  1.090
 ER0  C20  H40  single  0.970  0.020  1.090
 ER0  C20  H41  single  0.970  0.020  1.090
 ER0  C21  H42  single  0.970  0.020  1.090
 ER0  C21  H43  single  0.970  0.020  1.090
 ER0  C23  H44  single  0.970  0.020  1.090
 ER0  C23  H45  single  0.970  0.020  1.090
 ER0  C24  H46  single  0.970  0.020  1.090
 ER0  O3   H47  single  0.850  0.020  0.980
 ER0  C25  H48  single  0.970  0.020  1.090
 ER0  O4   H49  single  0.850  0.020  0.980
 ER0  C26  H50  single  0.970  0.020  1.090
 ER0  C26  H51  single  0.970  0.020  1.090
 ER0  O5   H52  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
 ER0  H3   C1   H2   107.68  3.000
 ER0  H3   C1   H1   107.72  3.000
 ER0  H2   C1   H1   107.49  3.000
 ER0  H3   C1   C2   111.59  3.000
 ER0  H2   C1   C2   110.88  3.000
 ER0  H1   C1   C2   111.28  3.000
 ER0  H4   C2   C4   107.66  3.000
 ER0  H4   C2   C3   108.09  3.000
 ER0  C4   C2   C3   112.28  3.000
 ER0  H4   C2   C1   107.88  3.000
 ER0  C3   C2   C1   110.08  3.000
 ER0  C4   C2   C1   110.69  3.000
 ER0  H7   C3   H6   107.65  3.000
 ER0  H7   C3   H5   107.56  3.000
 ER0  H6   C3   H5   107.49  3.000
 ER0  H7   C3   C2   110.55  3.000
 ER0  H6   C3   C2   112.42  3.000
 ER0  H5   C3   C2   110.97  3.000
 ER0  H9   C4   H8   105.95  3.000
 ER0  H9   C4   C5   108.60  3.000
 ER0  H8   C4   C5   109.61  3.000
 ER0  H9   C4   C2   108.58  3.000
 ER0  H8   C4   C2   109.10  3.000
 ER0  C5   C4   C2   114.65  3.000
 ER0  H11  C5   H10  106.00  3.000
 ER0  H11  C5   C6   108.75  3.000
 ER0  H10  C5   C6   109.98  3.000
 ER0  H11  C5   C4   110.32  3.000
 ER0  H10  C5   C4   108.74  3.000
 ER0  C6   C5   C4   112.82  3.000
 ER0  H13  C6   H12  105.95  3.000
 ER0  H13  C6   C7   109.93  3.000
 ER0  H12  C6   C7   108.73  3.000
 ER0  H13  C6   C5   109.19  3.000
 ER0  H12  C6   C5   108.61  3.000
 ER0  C7   C6   C5   114.10  3.000
 ER0  H14  C7   C9   106.25  3.000
 ER0  H14  C7   C8   107.35  3.000
 ER0  C9   C7   C8   111.67  3.000
 ER0  H14  C7   C6   107.10  3.000
 ER0  C9   C7   C6   112.00  3.000
 ER0  C8   C7   C6   112.08  3.000
 ER0  H17  C8   H16  107.18  3.000
 ER0  H17  C8   H15  107.60  3.000
 ER0  H16  C8   H15  107.28  3.000
 ER0  H17  C8   C7   111.64  3.000
 ER0  H16  C8   C7   111.75  3.000
 ER0  H15  C8   C7   111.15  3.000
 ER0  H19  C9   H18  105.94  3.000
 ER0  H19  C9   C10  108.95  3.000
 ER0  H18  C9   C10  108.87  3.000
 ER0  H19  C9   C7   108.53  3.000
 ER0  H18  C9   C7   108.58  3.000
 ER0  C10  C9   C7   115.55  3.000
 ER0  H21  C10  H20  106.17  3.000
 ER0  H21  C10  C11  108.58  3.000
 ER0  H20  C10  C11  109.88  3.000
 ER0  H21  C10  C9   109.89  3.000
 ER0  H20  C10  C9   109.51  3.000
 ER0  C11  C10  C9   112.61  3.000
 ER0  H23  C11  H22  106.09  3.000
 ER0  H23  C11  C12  109.01  3.000
 ER0  H22  C11  C12  109.20  3.000
 ER0  H23  C11  C10  109.69  3.000
 ER0  H22  C11  C10  108.37  3.000
 ER0  C12  C11  C10  114.17  3.000
 ER0  H24  C12  C14  107.34  3.000
 ER0  H24  C12  C13  107.84  3.000
 ER0  C14  C12  C13  109.77  3.000
 ER0  H24  C12  C11  107.62  3.000
 ER0  C14  C12  C11  112.22  3.000
 ER0  C13  C12  C11  111.82  3.000
 ER0  H27  C13  H26  107.63  3.000
 ER0  H27  C13  H25  107.23  3.000
 ER0  H26  C13  H25  107.63  3.000
 ER0  H27  C13  C12  110.99  3.000
 ER0  H26  C13  C12  110.90  3.000
 ER0  H25  C13  C12  112.24  3.000
 ER0  H29  C14  H28  105.86  3.000
 ER0  H29  C14  C15  109.64  3.000
 ER0  H28  C14  C15  108.31  3.000
 ER0  H29  C14  C12  109.34  3.000
 ER0  H28  C14  C12  108.03  3.000
 ER0  C15  C14  C12  115.23  3.000
 ER0  H31  C15  H30  106.16  3.000
 ER0  H31  C15  C16  110.05  3.000
 ER0  H30  C15  C16  109.24  3.000
 ER0  H31  C15  C14  108.81  3.000
 ER0  H30  C15  C14  110.49  3.000
 ER0  C16  C15  C14  111.92  3.000
 ER0  H33  C16  H32  105.95  3.000
 ER0  H33  C16  C17  108.45  3.000
 ER0  H32  C16  C17  108.86  3.000
 ER0  H33  C16  C15  108.63  3.000
 ER0  H32  C16  C15  108.99  3.000
 ER0  C17  C16  C15  115.54  3.000
 ER0  H34  C17  C19  108.06  3.000
 ER0  H34  C17  C18  108.39  3.000
 ER0  C19  C17  C18  111.39  3.000
 ER0  H34  C17  C16  107.90  3.000
 ER0  C18  C17  C16  111.79  3.000
 ER0  C19  C17  C16  109.17  3.000
 ER0  H37  C18  H36  107.69  3.000
 ER0  H37  C18  H35  107.57  3.000
 ER0  H36  C18  H35  106.83  3.000
 ER0  H37  C18  C17  110.59  3.000
 ER0  H36  C18  C17  112.02  3.000
 ER0  H35  C18  C17  111.91  3.000
 ER0  H39  C19  H38  106.19  3.000
 ER0  H39  C19  C20  108.63  3.000
 ER0  H38  C19  C20  109.14  3.000
 ER0  H39  C19  C17  108.76  3.000
 ER0  H38  C19  C17  108.71  3.000
 ER0  C20  C19  C17  115.04  3.000
 ER0  H41  C20  H40  106.82  3.000
 ER0  H41  C20  C21  108.99  3.000
 ER0  H40  C20  C21  109.78  3.000
 ER0  H41  C20  C19  110.24  3.000
 ER0  H40  C20  C19  109.76  3.000
 ER0  C21  C20  C19  111.15  3.000
 ER0  H43  C21  H42  107.85  3.000
 ER0  H43  C21  C22  109.99  3.000
 ER0  H42  C21  C22  108.22  3.000
 ER0  H43  C21  C20  109.61  3.000
 ER0  H42  C21  C20  109.66  3.000
 ER0  C22  C21  C20  111.44  3.000
 ER0  O2   C22  O1   123.50  3.000
 ER0  O1   C22  C21  124.86  3.000
 ER0  O2   C22  C21  111.61  3.000
 ER0  C23  O2   C22  118.78  3.000
 ER0  H45  C23  H44  108.99  3.000
 ER0  H45  C23  C24  111.33  3.000
 ER0  H44  C23  C24  110.75  3.000
 ER0  H45  C23  O2   110.72  3.000
 ER0  H44  C23  O2   104.83  3.000
 ER0  C24  C23  O2   110.03  3.000
 ER0  H46  C24  C25  106.38  3.000
 ER0  H46  C24  O3   110.46  3.000
 ER0  C25  C24  O3   106.75  3.000
 ER0  H46  C24  C23  108.63  3.000
 ER0  C25  C24  C23  113.79  3.000
 ER0  O3   C24  C23  110.74  3.000
 ER0  H47  O3   C24  108.74  3.000
 ER0  H48  C25  C26  104.75  3.000
 ER0  H48  C25  O4   111.06  3.000
 ER0  C26  C25  O4   112.63  3.000
 ER0  H48  C25  C24  105.19  3.000
 ER0  C26  C25  C24  114.43  3.000
 ER0  O4   C25  C24  108.49  3.000
 ER0  H49  O4   C25  108.50  3.000
 ER0  H51  C26  H50  106.38  3.000
 ER0  H51  C26  O5   111.06  3.000
 ER0  H50  C26  O5   112.24  3.000
 ER0  H51  C26  C25  107.68  3.000
 ER0  H50  C26  C25  108.04  3.000
 ER0  O5   C26  C25  111.21  3.000
 ER0  H52  O5   C26  108.07  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
 ER0  Var_01  C5   C4   C2   C1   -171.36  30.0  1
 ER0  Var_02  C6   C5   C4   C2    176.53  30.0  3
 ER0  Var_03  C7   C6   C5   C4    178.36  30.0  1
 ER0  Var_04  C11  C10  C9   C7   -178.14  30.0  1
 ER0  Var_05  C12  C11  C10  C9    173.31  30.0  1
 ER0  Var_06  C16  C15  C14  C12   167.67  30.0  3
 ER0  Var_07  C17  C16  C15  C14   177.13  30.0  2
 ER0  Var_08  C21  C20  C19  C17  -176.82  30.0  3
 ER0  Var_09  C22  C21  C20  C19  -174.88  30.0  2
 ER0  Var_10  O2   C22  C21  C20   -77.77  30.0  3
 ER0  Var_11  C24  C23  O2   C22    86.24  30.0  3
 ER0  Var_12  H5   C3   C2   C1     57.58  30.0  3
 ER0  Var_13  H1   C1   C2   C3    -57.57  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
 ER0  chir_01  C7   C6   C8   C9   negativ
 ER0  chir_02  C12  C13  C14  C11  negativ
 ER0  chir_03  C17  C16  C19  C18  positiv
 ER0  chir_04  C24  O3   C23  C25  positiv
 ER0  chir_05  C25  O4   C24  C26  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
 ER0  plan-1  C21  0.020
 ER0  plan-1  C22  0.020
 ER0  plan-1  O1   0.020
 ER0  plan-1  O2   0.020

