# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:49:09 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
#
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
 SPL  SPL  N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octanamide  ligand  81  30  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SPL
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
 SPL  C1    C  CH2   0  -0.143  -3.3620   1.5909  -5.9874
 SPL  O1    O  OH1   0  -0.676  -3.6478   0.6092  -6.9580
 SPL  C2    C  CH1   0  -0.168  -2.7145   0.9152  -4.7892
 SPL  N2    N  NH1   0  -0.640  -1.4630   0.3025  -5.1747
 SPL  C3    C  CH1   0   0.018  -3.6387  -0.1339  -4.1214
 SPL  O3    O  OH1   0  -0.655  -4.9028   0.4115  -3.8469
 SPL  C4    C  C1    0  -0.258  -2.9819  -0.7434  -2.9148
 SPL  C5    C  C1    0  -0.207  -3.5266  -0.8580  -1.7077
 SPL  C6    C  CH2   0  -0.478  -2.8355  -1.4630  -0.5270
 SPL  C7    C  CH2   0  -0.415  -2.6950  -0.4849   0.6391
 SPL  C8    C  CH2   0  -0.413  -2.0023  -1.1090   1.8439
 SPL  C9    C  CH2   0  -0.412  -1.8733  -0.1599   3.0284
 SPL  C10   C  CH2   0  -0.411  -1.1567  -0.7891   4.2169
 SPL  C11   C  CH2   0  -0.412  -1.0272   0.1449   5.4134
 SPL  C12   C  CH2   0  -0.411  -0.2978  -0.4924   6.5897
 SPL  C13   C  CH2   0  -0.412  -0.1616   0.4317   7.7931
 SPL  C14   C  CH2   0  -0.411   0.5758  -0.2129   8.9603
 SPL  C15   C  CH2   0  -0.411   0.7183   0.7044  10.1681
 SPL  C16   C  CH2   0  -0.406   1.4595   0.0540  11.3296
 SPL  C17   C  CH2   0  -0.420   1.6055   0.9659  12.5415
 SPL  C18   C  CH3   0  -0.662   2.3461   0.3008  13.6936
 SPL  C19   C  C     0   0.559  -0.2684   0.5689  -4.6119
 SPL  O19   O  O     0  -0.495  -0.1114   1.4160  -3.7441
 SPL  C20   C  CH2   0  -0.583   0.8694  -0.2993  -5.1061
 SPL  C21   C  CH2   0  -0.414   2.2026   0.4313  -5.1914
 SPL  C22   C  CH2   0  -0.414   3.3380  -0.4996  -5.5988
 SPL  C23   C  CH2   0  -0.412   4.6836   0.2076  -5.6975
 SPL  C24   C  CH2   0  -0.406   5.8238  -0.7259  -6.0849
 SPL  C25   C  CH2   0  -0.418   7.1722  -0.0230  -6.1838
 SPL  C26   C  CH3   0  -0.662   8.3057  -0.9656  -6.5641
 SPL  H11   H  HCH2  0   0.207  -4.2640   2.1196  -5.6626
 SPL  H12   H  HCH2  0   0.212  -2.6650   2.3470  -6.3704
 SPL  HO1   H  HOH1  0   0.460  -4.0418   1.0395  -7.7217
 SPL  H2    H  HCH1  0   0.267  -2.4893   1.6934  -4.0562
 SPL  HN2   H  HNH1  0   0.394  -1.4996  -0.3886  -5.9073
 SPL  H3    H  HCH1  0   0.242  -3.8141  -0.9325  -4.8517
 SPL  HO3   H  HOH1  0   0.446  -4.8034   1.0834  -3.1626
 SPL  H4    H  H     0   0.240  -1.9810  -1.1332  -3.0729
 SPL  H5    H  H     0   0.229  -4.5363  -0.4970  -1.5288
 SPL  H61   H  HCH2  0   0.225  -1.8481  -1.8306  -0.8213
 SPL  H62   H  HCH2  0   0.226  -3.4030  -2.3356  -0.1828
 SPL  H71   H  HCH2  0   0.213  -3.6864  -0.1244   0.9333
 SPL  H72   H  HCH2  0   0.217  -2.1342   0.3950   0.3082
 SPL  H81   H  HCH2  0   0.209  -1.0061  -1.4545   1.5466
 SPL  H82   H  HCH2  0   0.209  -2.5526  -2.0041   2.1548
 SPL  H91   H  HCH2  0   0.207  -2.8699   0.1725   3.3389
 SPL  H92   H  HCH2  0   0.207  -1.3357   0.7425   2.7169
 SPL  H101  H  HCH2  0   0.206  -0.1590  -1.1159   3.9036
 SPL  H102  H  HCH2  0   0.206  -1.6897  -1.6967   4.5215
 SPL  H111  H  HCH2  0   0.206  -2.0242   0.4657   5.7348
 SPL  H112  H  HCH2  0   0.206  -0.4992   1.0557   5.1096
 SPL  H121  H  HCH2  0   0.206   0.6985  -0.8129   6.2651
 SPL  H122  H  HCH2  0   0.206  -0.8249  -1.4048   6.8906
 SPL  H131  H  HCH2  0   0.206  -1.1571   0.7488   8.1232
 SPL  H132  H  HCH2  0   0.206   0.3630   1.3456   7.4930
 SPL  H141  H  HCH2  0   0.206   1.5702  -0.5308   8.6276
 SPL  H142  H  HCH2  0   0.206   0.0510  -1.1274   9.2589
 SPL  H151  H  HCH2  0   0.206  -0.2755   1.0209  10.5039
 SPL  H152  H  HCH2  0   0.206   1.2423   1.6195   9.8703
 SPL  H161  H  HCH2  0   0.205   2.4532  -0.2627  10.9934
 SPL  H162  H  HCH2  0   0.205   0.9357  -0.8617  11.6262
 SPL  H171  H  HCH2  0   0.210   0.6132   1.2825  12.8776
 SPL  H172  H  HCH2  0   0.210   2.1300   1.8798  12.2450
 SPL  H181  H  HCH3  0   0.225   2.4295   0.9631  14.5560
 SPL  H182  H  HCH3  0   0.215   1.8301  -0.6043  14.0194
 SPL  H183  H  HCH3  0   0.215   3.3569   0.0134  13.3981
 SPL  H201  H  HCH2  0   0.247   0.6207  -0.7465  -6.0721
 SPL  H202  H  HCH2  0   0.265   0.9560  -1.1342  -4.4013
 SPL  H211  H  HCH2  0   0.223   2.4346   0.8857  -4.2255
 SPL  H212  H  HCH2  0   0.222   2.1263   1.2519  -5.9115
 SPL  H221  H  HCH2  0   0.210   3.1010  -0.9657  -6.5613
 SPL  H222  H  HCH2  0   0.211   3.4106  -1.3185  -4.8746
 SPL  H231  H  HCH2  0   0.207   4.9156   0.6820  -4.7377
 SPL  H232  H  HCH2  0   0.208   4.6141   1.0203  -6.4289
 SPL  H241  H  HCH2  0   0.206   5.5921  -1.2022  -7.0440
 SPL  H242  H  HCH2  0   0.206   5.8927  -1.5380  -5.3525
 SPL  H251  H  HCH2  0   0.210   7.4011   0.4552  -5.2263
 SPL  H252  H  HCH2  0   0.210   7.1055   0.7858  -6.9180
 SPL  H261  H  HCH3  0   0.225   9.2602  -0.4414  -6.6248
 SPL  H262  H  HCH3  0   0.215   8.4151  -1.7669  -5.8306
 SPL  H263  H  HCH3  0   0.215   8.1231  -1.4321  -7.5340

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
 SPL  C1   O1    single  1.410  0.020  1.410
 SPL  C1   C2    single  1.520  0.020  1.520
 SPL  C1   H11   single  0.970  0.020  1.090
 SPL  C1   H12   single  0.970  0.020  1.090
 SPL  O1   HO1   single  0.850  0.020  0.980
 SPL  C2   N2    single  1.446  0.020  1.446
 SPL  C2   C3    single  1.549  0.020  1.549
 SPL  C2   H2    single  0.970  0.020  1.090
 SPL  N2   C19   single  1.347  0.020  1.347
 SPL  N2   HN2   single  0.860  0.020  1.020
 SPL  C3   O3    single  1.404  0.020  1.404
 SPL  C3   C4    single  1.503  0.020  1.503
 SPL  C3   H3    single  0.970  0.020  1.090
 SPL  O3   HO3   single  0.850  0.020  0.980
 SPL  C4   C5    double  1.329  0.020  1.329
 SPL  C4   H4    single  0.930  0.020  1.080
 SPL  C5   C6    single  1.496  0.020  1.496
 SPL  C5   H5    single  0.930  0.020  1.080
 SPL  C6   C7    single  1.529  0.020  1.529
 SPL  C6   H61   single  0.970  0.020  1.090
 SPL  C6   H62   single  0.970  0.020  1.090
 SPL  C7   C8    single  1.523  0.020  1.523
 SPL  C7   H71   single  0.970  0.020  1.090
 SPL  C7   H72   single  0.970  0.020  1.090
 SPL  C8   C9    single  1.523  0.020  1.523
 SPL  C8   H81   single  0.970  0.020  1.090
 SPL  C8   H82   single  0.970  0.020  1.090
 SPL  C9   C10   single  1.524  0.020  1.524
 SPL  C9   H91   single  0.970  0.020  1.090
 SPL  C9   H92   single  0.970  0.020  1.090
 SPL  C10  C11   single  1.523  0.020  1.523
 SPL  C10  H101  single  0.970  0.020  1.090
 SPL  C10  H102  single  0.970  0.020  1.090
 SPL  C11  C12   single  1.524  0.020  1.524
 SPL  C11  H111  single  0.970  0.020  1.090
 SPL  C11  H112  single  0.970  0.020  1.090
 SPL  C12  C13   single  1.523  0.020  1.523
 SPL  C12  H121  single  0.970  0.020  1.090
 SPL  C12  H122  single  0.970  0.020  1.090
 SPL  C13  C14   single  1.524  0.020  1.524
 SPL  C13  H131  single  0.970  0.020  1.090
 SPL  C13  H132  single  0.970  0.020  1.090
 SPL  C14  C15   single  1.523  0.020  1.523
 SPL  C14  H141  single  0.970  0.020  1.090
 SPL  C14  H142  single  0.970  0.020  1.090
 SPL  C15  C16   single  1.524  0.020  1.524
 SPL  C15  H151  single  0.970  0.020  1.090
 SPL  C15  H152  single  0.970  0.020  1.090
 SPL  C16  C17   single  1.524  0.020  1.524
 SPL  C16  H161  single  0.970  0.020  1.090
 SPL  C16  H162  single  0.970  0.020  1.090
 SPL  C17  C18   single  1.522  0.020  1.522
 SPL  C17  H171  single  0.970  0.020  1.090
 SPL  C17  H172  single  0.970  0.020  1.090
 SPL  C18  H181  single  0.970  0.020  1.090
 SPL  C18  H182  single  0.970  0.020  1.090
 SPL  C18  H183  single  0.970  0.020  1.090
 SPL  C19  O19   double  1.223  0.020  1.223
 SPL  C19  C20   single  1.514  0.020  1.514
 SPL  C20  C21   single  1.523  0.020  1.523
 SPL  C20  H201  single  0.970  0.020  1.090
 SPL  C20  H202  single  0.970  0.020  1.090
 SPL  C21  C22   single  1.524  0.020  1.524
 SPL  C21  H211  single  0.970  0.020  1.090
 SPL  C21  H212  single  0.970  0.020  1.090
 SPL  C22  C23   single  1.523  0.020  1.523
 SPL  C22  H221  single  0.970  0.020  1.090
 SPL  C22  H222  single  0.970  0.020  1.090
 SPL  C23  C24   single  1.524  0.020  1.524
 SPL  C23  H231  single  0.970  0.020  1.090
 SPL  C23  H232  single  0.970  0.020  1.090
 SPL  C24  C25   single  1.524  0.020  1.524
 SPL  C24  H241  single  0.970  0.020  1.090
 SPL  C24  H242  single  0.970  0.020  1.090
 SPL  C25  C26   single  1.522  0.020  1.522
 SPL  C25  H251  single  0.970  0.020  1.090
 SPL  C25  H252  single  0.970  0.020  1.090
 SPL  C26  H261  single  0.970  0.020  1.090
 SPL  C26  H262  single  0.970  0.020  1.090
 SPL  C26  H263  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
 SPL  H12   C1   H11   107.10  3.000
 SPL  H12   C1   C2    108.11  3.000
 SPL  H11   C1   C2    109.37  3.000
 SPL  H12   C1   O1    111.61  3.000
 SPL  H11   C1   O1    111.93  3.000
 SPL  C2    C1   O1    108.63  3.000
 SPL  HO1   O1   C1    108.56  3.000
 SPL  H2    C2   C3    108.42  3.000
 SPL  H2    C2   N2    107.60  3.000
 SPL  C3    C2   N2    110.14  3.000
 SPL  H2    C2   C1    107.46  3.000
 SPL  C3    C2   C1    112.74  3.000
 SPL  N2    C2   C1    110.30  3.000
 SPL  HN2   N2   C19   118.14  3.000
 SPL  HN2   N2   C2    116.93  3.000
 SPL  C19   N2   C2    124.92  3.000
 SPL  H3    C3   C4    108.02  3.000
 SPL  H3    C3   O3    105.62  3.000
 SPL  C4    C3   O3    113.21  3.000
 SPL  H3    C3   C2    107.55  3.000
 SPL  C4    C3   C2    111.10  3.000
 SPL  O3    C3   C2    111.00  3.000
 SPL  HO3   O3   C3    108.46  3.000
 SPL  H4    C4   C5    118.62  3.000
 SPL  H4    C4   C3    115.57  3.000
 SPL  C5    C4   C3    125.80  3.000
 SPL  H5    C5   C6    115.70  3.000
 SPL  H5    C5   C4    120.09  3.000
 SPL  C6    C5   C4    124.21  3.000
 SPL  H62   C6   H61   106.51  3.000
 SPL  H62   C6   C7    108.50  3.000
 SPL  H61   C6   C7    109.71  3.000
 SPL  H62   C6   C5    109.30  3.000
 SPL  H61   C6   C5    109.91  3.000
 SPL  C7    C6   C5    112.70  3.000
 SPL  H72   C7   H71   106.28  3.000
 SPL  H72   C7   C8    109.60  3.000
 SPL  H71   C7   C8    109.51  3.000
 SPL  H72   C7   C6    109.32  3.000
 SPL  H71   C7   C6    109.41  3.000
 SPL  C8    C7   C6    112.52  3.000
 SPL  H82   C8   H81   106.02  3.000
 SPL  H82   C8   C9    109.32  3.000
 SPL  H81   C8   C9    109.30  3.000
 SPL  H82   C8   C7    109.31  3.000
 SPL  H81   C8   C7    109.15  3.000
 SPL  C9    C8   C7    113.47  3.000
 SPL  H92   C9   H91   106.08  3.000
 SPL  H92   C9   C10   109.33  3.000
 SPL  H91   C9   C10   109.39  3.000
 SPL  H92   C9   C8    109.49  3.000
 SPL  H91   C9   C8    109.42  3.000
 SPL  C10   C9   C8    112.90  3.000
 SPL  H102  C10  H101  105.98  3.000
 SPL  H102  C10  C11   109.32  3.000
 SPL  H101  C10  C11   109.27  3.000
 SPL  H102  C10  C9    109.27  3.000
 SPL  H101  C10  C9    109.17  3.000
 SPL  C11   C10  C9    113.55  3.000
 SPL  H112  C11  H111  106.04  3.000
 SPL  H112  C11  C12   109.33  3.000
 SPL  H111  C11  C12   109.37  3.000
 SPL  H112  C11  C10   109.44  3.000
 SPL  H111  C11  C10   109.42  3.000
 SPL  C12   C11  C10   113.00  3.000
 SPL  H122  C12  H121  105.97  3.000
 SPL  H122  C12  C13   109.34  3.000
 SPL  H121  C12  C13   109.28  3.000
 SPL  H122  C12  C11   109.27  3.000
 SPL  H121  C12  C11   109.20  3.000
 SPL  C13   C12  C11   113.51  3.000
 SPL  H132  C13  H131  106.03  3.000
 SPL  H132  C13  C14   109.33  3.000
 SPL  H131  C13  C14   109.35  3.000
 SPL  H132  C13  C12   109.42  3.000
 SPL  H131  C13  C12   109.41  3.000
 SPL  C14   C13  C12   113.07  3.000
 SPL  H142  C14  H141  105.98  3.000
 SPL  H142  C14  C15   109.35  3.000
 SPL  H141  C14  C15   109.30  3.000
 SPL  H142  C14  C13   109.27  3.000
 SPL  H141  C14  C13   109.23  3.000
 SPL  C15   C14  C13   113.45  3.000
 SPL  H152  C15  H151  106.01  3.000
 SPL  H152  C15  C16   109.33  3.000
 SPL  H151  C15  C16   109.33  3.000
 SPL  H152  C15  C14   109.40  3.000
 SPL  H151  C15  C14   109.39  3.000
 SPL  C16   C15  C14   113.14  3.000
 SPL  H162  C16  H161  105.96  3.000
 SPL  H162  C16  C17   109.31  3.000
 SPL  H161  C16  C17   109.27  3.000
 SPL  H162  C16  C15   109.30  3.000
 SPL  H161  C16  C15   109.31  3.000
 SPL  C17   C16  C15   113.42  3.000
 SPL  H172  C17  H171  106.03  3.000
 SPL  H172  C17  C18   109.67  3.000
 SPL  H171  C17  C18   109.57  3.000
 SPL  H172  C17  C16   109.28  3.000
 SPL  H171  C17  C16   109.30  3.000
 SPL  C18   C17  C16   112.77  3.000
 SPL  H183  C18  H182  107.47  3.000
 SPL  H183  C18  H181  107.64  3.000
 SPL  H182  C18  H181  107.68  3.000
 SPL  H183  C18  C17   111.14  3.000
 SPL  H182  C18  C17   110.99  3.000
 SPL  H181  C18  C17   111.73  3.000
 SPL  C20   C19  O19   122.17  3.000
 SPL  C20   C19  N2    114.62  3.000
 SPL  O19   C19  N2    123.18  3.000
 SPL  H202  C20  H201  105.94  3.000
 SPL  H202  C20  C21   109.41  3.000
 SPL  H201  C20  C21   110.24  3.000
 SPL  H202  C20  C19   106.64  3.000
 SPL  H201  C20  C19   110.61  3.000
 SPL  C21   C20  C19   113.65  3.000
 SPL  H212  C21  H211  106.54  3.000
 SPL  H212  C21  C22   109.52  3.000
 SPL  H211  C21  C22   109.41  3.000
 SPL  H212  C21  C20   109.61  3.000
 SPL  H211  C21  C20   109.63  3.000
 SPL  C22   C21  C20   111.98  3.000
 SPL  H222  C22  H221  106.09  3.000
 SPL  H222  C22  C23   109.34  3.000
 SPL  H221  C22  C23   109.38  3.000
 SPL  H222  C22  C21   109.23  3.000
 SPL  H221  C22  C21   109.49  3.000
 SPL  C23   C22  C21   113.07  3.000
 SPL  H232  C23  H231  106.09  3.000
 SPL  H232  C23  C24   109.40  3.000
 SPL  H231  C23  C24   109.25  3.000
 SPL  H232  C23  C22   109.37  3.000
 SPL  H231  C23  C22   109.35  3.000
 SPL  C24   C23  C22   113.15  3.000
 SPL  H242  C24  H241  106.03  3.000
 SPL  H242  C24  C25   109.24  3.000
 SPL  H241  C24  C25   109.32  3.000
 SPL  H242  C24  C23   109.34  3.000
 SPL  H241  C24  C23   109.31  3.000
 SPL  C25   C24  C23   113.33  3.000
 SPL  H252  C25  H251  106.07  3.000
 SPL  H252  C25  C26   109.59  3.000
 SPL  H251  C25  C26   109.47  3.000
 SPL  H252  C25  C24   109.30  3.000
 SPL  H251  C25  C24   109.26  3.000
 SPL  C26   C25  C24   112.92  3.000
 SPL  H263  C26  H262  107.46  3.000
 SPL  H263  C26  H261  107.60  3.000
 SPL  H262  C26  H261  107.60  3.000
 SPL  H263  C26  C25   111.23  3.000
 SPL  H262  C26  C25   111.17  3.000
 SPL  H261  C26  C25   111.58  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
 SPL  CONST_01  O19   C19  N2   C2      0.00   0.0  0
 SPL  CONST_02  C20   C19  N2   C2    180.00   0.0  0
 SPL  CONST_03  HN2   N2   C19  O19   180.00   0.0  0
 SPL  Var_01    C6    C5   C4   C3   -179.52   0.0  2
 SPL  Var_02    C21   C20  C19  N2    144.84  30.0  3
 SPL  Var_03    C7    C6   C5   C4    120.14  30.0  3
 SPL  Var_04    C8    C7   C6   C5    179.47  30.0  3
 SPL  Var_05    C9    C8   C7   C6   -178.96  30.0  3
 SPL  Var_06    C10   C9   C8   C7   -178.97  30.0  3
 SPL  Var_07    C11   C10  C9   C8   -179.64  30.0  3
 SPL  Var_08    C12   C11  C10  C9   -179.48  30.0  3
 SPL  Var_09    C13   C12  C11  C10   180.00  30.0  3
 SPL  Var_10    C14   C13  C12  C11  -179.68  30.0  3
 SPL  Var_11    C15   C14  C13  C12   179.93  30.0  3
 SPL  Var_12    C16   C15  C14  C13  -179.86  30.0  3
 SPL  Var_13    C17   C16  C15  C14  -179.99  30.0  3
 SPL  Var_14    C18   C17  C16  C15   179.91  30.0  3
 SPL  Var_15    C22   C21  C20  C19   176.03  30.0  3
 SPL  Var_16    C23   C22  C21  C20   179.76  30.0  3
 SPL  Var_17    C24   C23  C22  C21   179.16  30.0  3
 SPL  Var_18    C25   C24  C23  C22  -179.95  30.0  3
 SPL  Var_19    C26   C25  C24  C23   179.69  30.0  3
 SPL  Var_20    H181  C18  C17  C16  -179.25  30.0  3
 SPL  Var_21    H261  C26  C25  C24  -179.77  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
 SPL  chir_01  C2  C1  N2  C3  positiv
 SPL  chir_02  C3  O3  C2  C4  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
 SPL  plan-1  C2   0.020
 SPL  plan-1  N2   0.020
 SPL  plan-1  C19  0.020
 SPL  plan-1  O19  0.020
 SPL  plan-1  C20  0.020
 SPL  plan-1  HN2  0.020
 SPL  plan-2  C3   0.020
 SPL  plan-2  C4   0.020
 SPL  plan-2  C5   0.020
 SPL  plan-2  C6   0.020
 SPL  plan-2  H4   0.020
 SPL  plan-2  H5   0.020

