# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:23:02 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25
#
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
 E8H  E8H  1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione  ligand  69  37  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E8H
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
 E8H  C1   C  CH3   0  -0.439  -4.9349   5.2823  -0.6453
 E8H  C2   C  CR6   0   0.310  -3.5104   3.4268  -0.2986
 E8H  C3   C  CR16  0  -0.368  -4.5450   2.5112  -0.3595
 E8H  C4   C  CR16  0  -0.352  -4.2947   1.1466  -0.2233
 E8H  C5   C  CR6   0   0.038  -3.0069   0.6776  -0.0202
 E8H  C6   C  CR16  0  -0.430  -1.9562   1.6098   0.0435
 E8H  C7   C  CR6   0   0.356  -2.1896   2.9602  -0.0955
 E8H  C8   C  CH3   0  -0.437   0.1074   3.5053   0.0484
 E8H  C9   C  C     0   0.301  -2.7143  -0.7588   0.0985
 E8H  C10  C  CH1   0  -0.086   0.2727  -2.6405   0.3973
 E8H  C11  C  CH2   0  -0.431   0.9134  -2.1366   1.6881
 E8H  C12  C  CH2   0  -0.328   2.4234  -2.3416   1.6463
 E8H  O1   O  O2    0  -0.457  -3.6419   4.7552  -0.4225
 E8H  O2   O  O2    0  -0.466  -1.2419   3.9126  -0.0634
 E8H  N1   N  N     0  -0.261  -1.5105  -1.0967   0.3597
 E8H  N2   N  NT    0  -0.369  -1.1689  -2.4159   0.3947
 E8H  N3   N  NT    0  -0.448   2.9848  -1.7017   0.4677
 E8H  C13  C  CH2   0  -0.342   2.4409  -2.2238  -0.7749
 E8H  C14  C  CH2   0  -0.425   0.9323  -2.0141  -0.8275
 E8H  C15  C  C     0   0.559   3.7277  -0.5865   0.5770
 E8H  O3   O  O     0  -0.487   4.0871  -0.1152   1.6442
 E8H  C16  C  CH2   0  -0.466   4.1389   0.0965  -0.7287
 E8H  N4   N  NT    0  -0.514   4.9382   1.2503  -0.4412
 E8H  C17  C  C     0   0.556   6.3027   1.1952  -0.2617
 E8H  O4   O  O     0  -0.433   6.9658   0.1999  -0.4222
 E8H  C18  C  CH2   0  -0.591   6.7774   2.5650   0.1465
 E8H  C19  C  CH2   0  -0.591   5.5126   3.4085   0.2462
 E8H  C20  C  C     0   0.559   4.3891   2.4708  -0.1096
 E8H  O5   O  O     0  -0.420   3.2061   2.7035  -0.1259
 E8H  C21  C  C     0   0.595  -2.0533  -3.4350   0.6078
 E8H  O6   O  O     0  -0.465  -1.6960  -4.5963   0.6954
 E8H  C22  C  CH1   0  -0.401  -3.4834  -2.9796   0.7810
 E8H  C23  C  CH2   0  -0.467  -4.4956  -4.0969   0.5789
 E8H  C24  C  C1    0  -0.227  -4.7598  -4.3695  -0.8692
 E8H  C25  C  C1    0  -0.221  -4.4144  -3.5417  -1.8507
 E8H  C26  C  CH2   0  -0.464  -3.7280  -2.2301  -1.6288
 E8H  C27  C  CH1   0  -0.387  -3.7571  -1.8052  -0.1519
 E8H  H1   H  HCH3  0   0.231  -5.6141   5.0613   0.1821
 E8H  H2   H  HCH3  0   0.262  -4.8185   6.3599  -0.7252
 E8H  H3   H  HCH3  0   0.231  -5.3746   4.9051  -1.5723
 E8H  H4   H  HCR6  0   0.286  -5.5638   2.8376  -0.5167
 E8H  H5   H  HCR6  0   0.254  -5.1365   0.4706  -0.2761
 E8H  H6   H  HCR6  0   0.275  -0.9527   1.2395   0.2002
 E8H  H7   H  HCH3  0   0.259   0.7082   4.4098   0.0060
 E8H  H8   H  HCH3  0   0.225   0.3055   2.9966   0.9956
 E8H  H9   H  HCH3  0   0.226   0.4029   2.8476  -0.7728
 E8H  H10  H  HCH1  0   0.264   0.4122  -3.7208   0.3410
 E8H  H11  H  HCH2  0   0.241   0.6912  -1.0756   1.8264
 E8H  H12  H  HCH2  0   0.251   0.4995  -2.6733   2.5449
 E8H  H13  H  HCH2  0   0.273   2.8942  -1.9419   2.5399
 E8H  H14  H  HCH2  0   0.250   2.6582  -3.4095   1.6018
 E8H  H15  H  HCH2  0   0.284   2.9165  -1.7652  -1.6372
 E8H  H16  H  HCH2  0   0.260   2.6749  -3.2914  -0.8266
 E8H  H17  H  HCH2  0   0.254   0.5346  -2.4652  -1.7393
 E8H  H18  H  HCH2  0   0.239   0.7175  -0.9435  -0.8709
 E8H  H19  H  HCH2  0   0.312   4.7112  -0.5816  -1.3619
 E8H  H20  H  HCH2  0   0.307   3.2620   0.4110  -1.2965
 E8H  H21  H  HCH2  0   0.301   7.3150   2.4893   1.0918
 E8H  H22  H  HCH2  0   0.303   7.4832   2.9381  -0.5963
 E8H  H23  H  HCH2  0   0.301   5.3435   3.8074   1.2466
 E8H  H24  H  HCH2  0   0.302   5.5063   4.2530  -0.4437
 E8H  H25  H  HCH1  0   0.307  -3.5564  -2.6196   1.8159
 E8H  H26  H  HCH2  0   0.255  -4.1616  -5.0071   1.0794
 E8H  H27  H  HCH2  0   0.258  -5.4308  -3.8176   1.0751
 E8H  H28  H  H     0   0.242  -5.2685  -5.2964  -1.1110
 E8H  H29  H  H     0   0.242  -4.6261  -3.8132  -2.8790
 E8H  H30  H  HCH2  0   0.249  -2.6986  -2.2909  -2.0007
 E8H  H31  H  HCH2  0   0.262  -4.2047  -1.4527  -2.2313
 E8H  H32  H  HCH1  0   0.291  -4.7556  -1.4324   0.0775

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
 E8H  C12  N3   single    1.454  0.020  1.454
 E8H  C12  C11  single    1.524  0.020  1.524
 E8H  O3   C15  double    1.221  0.020  1.221
 E8H  O5   C20  double    1.206  0.020  1.206
 E8H  N3   C15  single    1.344  0.020  1.344
 E8H  N3   C13  single    1.453  0.020  1.453
 E8H  C11  C10  single    1.527  0.020  1.527
 E8H  C15  C16  single    1.530  0.020  1.530
 E8H  O6   C21  double    1.218  0.020  1.218
 E8H  C13  C14  single    1.524  0.020  1.524
 E8H  C20  C19  single    1.506  0.020  1.506
 E8H  C20  N4   single    1.379  0.020  1.379
 E8H  C10  C14  single    1.526  0.020  1.526
 E8H  C10  N2   single    1.459  0.020  1.459
 E8H  C16  N4   single    1.433  0.020  1.433
 E8H  C19  C18  single    1.524  0.020  1.524
 E8H  C21  N2   single    1.366  0.020  1.366
 E8H  C21  C22  single    1.511  0.020  1.511
 E8H  N4   C17  single    1.377  0.020  1.377
 E8H  N2   N1   single    1.363  0.020  1.363
 E8H  C18  C17  single    1.506  0.020  1.506
 E8H  C23  C22  single    1.521  0.020  1.521
 E8H  C23  C24  single    1.497  0.020  1.497
 E8H  C17  O4   double    1.207  0.020  1.207
 E8H  C22  C27  single    1.525  0.020  1.525
 E8H  N1   C9   double    1.277  0.020  1.277
 E8H  C24  C25  double    1.330  0.020  1.330
 E8H  C9   C27  single    1.498  0.020  1.498
 E8H  C9   C5   single    1.471  0.020  1.471
 E8H  C27  C26  single    1.537  0.020  1.537
 E8H  C25  C26  single    1.497  0.020  1.497
 E8H  C8   O2   single    1.414  0.020  1.414
 E8H  C6   C5   aromatic  1.406  0.020  1.406
 E8H  C6   C7   aromatic  1.377  0.020  1.377
 E8H  C5   C4   aromatic  1.386  0.020  1.386
 E8H  C7   O2   single    1.344  0.020  1.344
 E8H  C7   C2   aromatic  1.415  0.020  1.415
 E8H  C4   C3   aromatic  1.394  0.020  1.394
 E8H  C2   C3   aromatic  1.383  0.020  1.383
 E8H  C2   O1   single    1.341  0.020  1.341
 E8H  O1   C1   single    1.414  0.020  1.414
 E8H  C1   H1   single    0.970  0.020  1.090
 E8H  C1   H2   single    0.970  0.020  1.090
 E8H  C1   H3   single    0.970  0.020  1.090
 E8H  C3   H4   single    0.930  0.020  1.080
 E8H  C4   H5   single    0.930  0.020  1.080
 E8H  C6   H6   single    0.930  0.020  1.080
 E8H  C8   H7   single    0.970  0.020  1.090
 E8H  C8   H8   single    0.970  0.020  1.090
 E8H  C8   H9   single    0.970  0.020  1.090
 E8H  C10  H10  single    0.970  0.020  1.090
 E8H  C11  H11  single    0.970  0.020  1.090
 E8H  C11  H12  single    0.970  0.020  1.090
 E8H  C12  H13  single    0.970  0.020  1.090
 E8H  C12  H14  single    0.970  0.020  1.090
 E8H  C13  H15  single    0.970  0.020  1.090
 E8H  C13  H16  single    0.970  0.020  1.090
 E8H  C14  H17  single    0.970  0.020  1.090
 E8H  C14  H18  single    0.970  0.020  1.090
 E8H  C16  H19  single    0.970  0.020  1.090
 E8H  C16  H20  single    0.970  0.020  1.090
 E8H  C18  H21  single    0.970  0.020  1.090
 E8H  C18  H22  single    0.970  0.020  1.090
 E8H  C19  H23  single    0.970  0.020  1.090
 E8H  C19  H24  single    0.970  0.020  1.090
 E8H  C22  H25  single    0.970  0.020  1.090
 E8H  C23  H26  single    0.970  0.020  1.090
 E8H  C23  H27  single    0.970  0.020  1.090
 E8H  C24  H28  single    0.930  0.020  1.080
 E8H  C25  H29  single    0.930  0.020  1.080
 E8H  C26  H30  single    0.970  0.020  1.090
 E8H  C26  H31  single    0.970  0.020  1.090
 E8H  C27  H32  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
 E8H  H3   C1   H2   108.84  3.000
 E8H  H3   C1   H1   108.80  3.000
 E8H  H2   C1   H1   108.83  3.000
 E8H  H3   C1   O1   111.89  3.000
 E8H  H2   C1   O1   106.46  3.000
 E8H  H1   C1   O1   111.94  3.000
 E8H  O1   C2   C7   115.56  3.000
 E8H  O1   C2   C3   125.35  3.000
 E8H  C7   C2   C3   119.09  3.000
 E8H  H4   C3   C4   118.61  3.000
 E8H  H4   C3   C2   120.76  3.000
 E8H  C4   C3   C2   120.63  3.000
 E8H  H5   C4   C5   121.29  3.000
 E8H  H5   C4   C3   117.88  3.000
 E8H  C5   C4   C3   120.83  3.000
 E8H  C9   C5   C6   119.68  3.000
 E8H  C6   C5   C4   118.48  3.000
 E8H  C9   C5   C4   121.83  3.000
 E8H  H6   C6   C7   120.52  3.000
 E8H  H6   C6   C5   118.23  3.000
 E8H  C7   C6   C5   121.25  3.000
 E8H  O2   C7   C6   124.95  3.000
 E8H  O2   C7   C2   115.33  3.000
 E8H  C6   C7   C2   119.72  3.000
 E8H  H9   C8   H8   108.79  3.000
 E8H  H9   C8   H7   108.79  3.000
 E8H  H8   C8   H7   108.72  3.000
 E8H  H9   C8   O2   111.84  3.000
 E8H  H8   C8   O2   112.05  3.000
 E8H  H7   C8   O2   106.54  3.000
 E8H  C27  C9   N1   120.36  3.000
 E8H  C27  C9   C5   122.01  3.000
 E8H  N1   C9   C5   117.54  3.000
 E8H  H10  C10  C14  108.06  3.000
 E8H  H10  C10  N2   106.19  3.000
 E8H  C14  C10  N2   111.25  3.000
 E8H  H10  C10  C11  108.48  3.000
 E8H  N2   C10  C11  111.43  3.000
 E8H  C14  C10  C11  111.22  3.000
 E8H  H12  C11  H11  107.50  3.000
 E8H  H12  C11  C12  109.31  3.000
 E8H  H11  C11  C12  109.59  3.000
 E8H  H12  C11  C10  110.00  3.000
 E8H  H11  C11  C10  110.00  3.000
 E8H  C12  C11  C10  110.37  3.000
 E8H  H14  C12  H13  107.43  3.000
 E8H  H14  C12  N3   108.28  3.000
 E8H  H13  C12  N3   109.73  3.000
 E8H  H14  C12  C11  110.17  3.000
 E8H  H13  C12  C11  110.94  3.000
 E8H  N3   C12  C11  110.22  3.000
 E8H  C2   O1   C1   118.27  3.000
 E8H  C8   O2   C7   118.08  3.000
 E8H  N2   N1   C9   119.83  3.000
 E8H  C21  N2   N1   124.32  3.000
 E8H  N1   N2   C10  113.37  3.000
 E8H  C21  N2   C10  121.64  3.000
 E8H  C15  N3   C13  125.05  3.000
 E8H  C13  N3   C12  112.98  3.000
 E8H  C15  N3   C12  120.84  3.000
 E8H  H16  C13  H15  106.30  3.000
 E8H  H16  C13  C14  110.14  3.000
 E8H  H15  C13  C14  110.36  3.000
 E8H  H16  C13  N3   108.11  3.000
 E8H  H15  C13  N3   111.29  3.000
 E8H  C14  C13  N3   110.52  3.000
 E8H  H18  C14  H17  107.45  3.000
 E8H  H18  C14  C13  109.31  3.000
 E8H  H17  C14  C13  109.41  3.000
 E8H  H18  C14  C10  110.44  3.000
 E8H  H17  C14  C10  110.07  3.000
 E8H  C13  C14  C10  110.10  3.000
 E8H  C16  C15  O3   119.65  3.000
 E8H  C16  C15  N3   116.71  3.000
 E8H  O3   C15  N3   123.64  3.000
 E8H  H20  C16  H19  107.40  3.000
 E8H  H20  C16  N4   108.71  3.000
 E8H  H19  C16  N4   108.94  3.000
 E8H  H20  C16  C15  110.91  3.000
 E8H  H19  C16  C15  111.04  3.000
 E8H  N4   C16  C15  109.77  3.000
 E8H  C20  N4   C17  113.49  3.000
 E8H  C17  N4   C16  123.13  3.000
 E8H  C20  N4   C16  122.61  3.000
 E8H  C18  C17  O4   127.80  3.000
 E8H  O4   C17  N4   124.07  3.000
 E8H  C18  C17  N4   108.13  3.000
 E8H  H22  C18  H21  107.17  3.000
 E8H  H22  C18  C19  113.11  3.000
 E8H  H21  C18  C19  113.02  3.000
 E8H  H22  C18  C17  109.30  3.000
 E8H  H21  C18  C17  109.10  3.000
 E8H  C19  C18  C17  105.05  3.000
 E8H  H24  C19  H23  107.24  3.000
 E8H  H24  C19  C20  109.17  3.000
 E8H  H23  C19  C20  109.20  3.000
 E8H  H24  C19  C18  113.09  3.000
 E8H  H23  C19  C18  113.05  3.000
 E8H  C20  C19  C18  105.02  3.000
 E8H  O5   C20  C19  127.95  3.000
 E8H  C19  C20  N4   108.11  3.000
 E8H  O5   C20  N4   123.94  3.000
 E8H  C22  C21  O6   123.83  3.000
 E8H  C22  C21  N2   113.94  3.000
 E8H  O6   C21  N2   122.18  3.000
 E8H  H25  C22  C27  108.19  3.000
 E8H  H25  C22  C23  108.77  3.000
 E8H  C27  C22  C23  111.41  3.000
 E8H  H25  C22  C21  105.65  3.000
 E8H  C27  C22  C21  109.39  3.000
 E8H  C23  C22  C21  113.16  3.000
 E8H  H27  C23  H26  105.46  3.000
 E8H  H27  C23  C24  109.52  3.000
 E8H  H26  C23  C24  110.23  3.000
 E8H  H27  C23  C22  108.71  3.000
 E8H  H26  C23  C22  110.37  3.000
 E8H  C24  C23  C22  112.31  3.000
 E8H  H28  C24  C25  119.30  3.000
 E8H  H28  C24  C23  117.00  3.000
 E8H  C25  C24  C23  123.69  3.000
 E8H  H29  C25  C26  116.71  3.000
 E8H  H29  C25  C24  119.56  3.000
 E8H  C26  C25  C24  123.73  3.000
 E8H  H31  C26  H30  105.19  3.000
 E8H  H31  C26  C27  108.95  3.000
 E8H  H30  C26  C27  111.05  3.000
 E8H  H31  C26  C25  109.97  3.000
 E8H  H30  C26  C25  109.37  3.000
 E8H  C27  C26  C25  112.08  3.000
 E8H  H32  C27  C26  108.31  3.000
 E8H  H32  C27  C22  107.40  3.000
 E8H  C26  C27  C22  111.81  3.000
 E8H  H32  C27  C9   111.31  3.000
 E8H  C26  C27  C9   109.90  3.000
 E8H  C22  C27  C9   108.10  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
 E8H  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 E8H  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 E8H  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 E8H  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 E8H  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 E8H  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 E8H  CONST_07  C9   C5   C4   C3    180.00   0.0  0
 E8H  CONST_08  C9   C5   C6   C7    180.00   0.0  0
 E8H  CONST_09  C22  C21  N2   C10   180.00   0.0  0
 E8H  CONST_10  C22  C21  N2   N1      0.00   0.0  0
 E8H  CONST_11  C20  N4   C17  C18     0.00   0.0  0
 E8H  CONST_12  O2   C7   C2   C3    180.00   0.0  0
 E8H  CONST_13  O1   C2   C3   C4    180.00   0.0  0
 E8H  CONST_14  O2   C7   C6   C5    180.00   0.0  0
 E8H  CONST_15  O1   C2   C7   C6    180.00   0.0  0
 E8H  CONST_16  O6   C21  N2   C10     0.00   0.0  0
 E8H  CONST_17  O6   C21  N2   N1    180.00   0.0  0
 E8H  CONST_18  C18  C17  N4   C16   180.00   0.0  0
 E8H  CONST_19  C20  N4   C17  O4    180.00   0.0  0
 E8H  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 E8H  CONST_21  H5   C4   C3   C2    180.00   0.0  0
 E8H  CONST_22  H4   C3   C4   C5    180.00   0.0  0
 E8H  CONST_23  O3   C15  N3   C12     0.00   0.0  0
 E8H  CONST_24  C16  C15  N3   C12   180.00   0.0  0
 E8H  CONST_25  O3   C15  N3   C13   180.00   0.0  0
 E8H  CONST_26  C16  C15  N3   C13     0.00   0.0  0
 E8H  CONST_27  O4   C17  N4   C16     0.00   0.0  0
 E8H  Var_01    N1   C9   C5   C4   -176.15  30.0  3
 E8H  Var_02    C10  N2   N1   C9    166.70  30.0  1
 E8H  Var_03    N3   C12  C11  C10    55.49  30.0  1
 E8H  Var_04    N3   C13  C14  C10   -55.55  30.0  1
 E8H  Var_05    C13  N3   C12  C11   -59.85  30.0  1
 E8H  Var_06    C14  C13  N3   C12    60.04  30.0  1
 E8H  Var_07    C18  C19  C20  N4     -2.66  30.0  1
 E8H  Var_08    C19  C18  C17  N4      2.58  30.0  1
 E8H  Var_09    C19  C20  N4   C17     4.63  30.0  1
 E8H  Var_10    C20  C19  C18  C17     0.05  30.0  1
 E8H  Var_11    C25  C24  C23  C22   -15.19  30.0  1
 E8H  Var_12    C26  C25  C24  C23    -0.48  30.0  1
 E8H  Var_13    C27  C26  C25  C24   -13.04  30.0  1
 E8H  Var_14    C7   C2   O1   C1    179.17  30.0  2
 E8H  Var_15    N4   C16  C15  N3   -179.11  30.0  3
 E8H  Var_16    C20  N4   C16  C15   -82.80  30.0  3
 E8H  Var_17    H1   C1   O1   C2     61.78  30.0  3
 E8H  Var_18    H7   C8   O2   C7    177.18  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
 E8H  chir_01  C10  C11  C14  N2   positiv
 E8H  chir_02  C22  C27  C23  C21  negativ
 E8H  chir_03  C27  C22  C9   C26  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
 E8H  plan-1  C2   0.020
 E8H  plan-1  C3   0.020
 E8H  plan-1  C4   0.020
 E8H  plan-1  C5   0.020
 E8H  plan-1  C6   0.020
 E8H  plan-1  C7   0.020
 E8H  plan-1  C9   0.020
 E8H  plan-1  O1   0.020
 E8H  plan-1  O2   0.020
 E8H  plan-1  H4   0.020
 E8H  plan-1  H5   0.020
 E8H  plan-1  H6   0.020
 E8H  plan-2  C12  0.020
 E8H  plan-2  N3   0.020
 E8H  plan-2  C13  0.020
 E8H  plan-2  C15  0.020
 E8H  plan-2  O3   0.020
 E8H  plan-2  C16  0.020
 E8H  plan-3  N4   0.020
 E8H  plan-3  C19  0.020
 E8H  plan-3  C20  0.020
 E8H  plan-3  O5   0.020
 E8H  plan-4  C10  0.020
 E8H  plan-4  N1   0.020
 E8H  plan-4  N2   0.020
 E8H  plan-4  C21  0.020
 E8H  plan-4  O6   0.020
 E8H  plan-4  C22  0.020
 E8H  plan-5  C16  0.020
 E8H  plan-5  N4   0.020
 E8H  plan-5  C17  0.020
 E8H  plan-5  O4   0.020
 E8H  plan-5  C18  0.020
 E8H  plan-5  C20  0.020

