# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 13:44:30 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[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
 3XQ  3XQ  '(2S)-2,3-dihydroxypropyl octadecanoate'  ligand  67  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3XQ
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
 3XQ  C18  C  CH3   0  -0.662   14.8070   0.4956   0.1491
 3XQ  C10  C  CH2   0  -0.412    4.6345   0.3824   0.0425
 3XQ  C9   C  CH2   0  -0.411    3.3736  -0.4585  -0.1116
 3XQ  C17  C  CH2   0  -0.418   13.5532  -0.3573   0.0147
 3XQ  C11  C  CH2   0  -0.411    5.9177  -0.4283  -0.0875
 3XQ  C8   C  CH2   0  -0.412    2.0888   0.3492   0.0205
 3XQ  C24  C  CH2   0  -0.165  -11.5614  -0.2120   0.3353
 3XQ  C16  C  CH2   0  -0.406   12.2703   0.4591   0.1131
 3XQ  C12  C  CH2   0  -0.412    7.1801   0.4108   0.0643
 3XQ  C7   C  CH2   0  -0.412    0.8300  -0.4946  -0.1350
 3XQ  C15  C  CH2   0  -0.411   11.0069  -0.3804  -0.0270
 3XQ  C13  C  CH2   0  -0.411    8.4621  -0.4028  -0.0599
 3XQ  C6   C  CH2   0  -0.412   -0.4570   0.3091  -0.0002
 3XQ  C14  C  CH2   0  -0.411    9.7254   0.4355   0.0885
 3XQ  C5   C  CH2   0  -0.412   -1.7121  -0.5402  -0.1540
 3XQ  C4   C  CH2   0  -0.416   -3.0018   0.2584  -0.0169
 3XQ  C3   C  CH2   0  -0.417   -4.2470  -0.6049  -0.1729
 3XQ  C2   C  CH2   0  -0.584   -5.5254   0.2044  -0.0278
 3XQ  C21  C  CH2   0  -0.186   -9.1327  -0.5426  -0.0302
 3XQ  C1   C  C     0   0.607   -6.7781  -0.6161  -0.1727
 3XQ  C22  C  CH1   0  -0.049  -10.2043   0.4744   0.3236
 3XQ  O19  O  O     0  -0.454   -6.8157  -1.7821  -0.4782
 3XQ  O23  O  OH1   0  -0.656  -10.1717   1.5959  -0.5247
 3XQ  O20  O  O2    0  -0.460   -7.8660   0.1063   0.0742
 3XQ  H1   H  HCH3  0   0.216   14.8579   1.2499  -0.6385
 3XQ  H2   H  HCH3  0   0.215   14.8242   1.0201   1.1066
 3XQ  H3   H  HCH3  0   0.225   15.7140  -0.1073   0.0878
 3XQ  H4   H  HCH2  0   0.206    4.6322   1.1810  -0.7080
 3XQ  H5   H  HCH2  0   0.206    4.6200   0.8841   1.0168
 3XQ  H6   H  HCH2  0   0.206    3.3881  -0.9592  -1.0865
 3XQ  H7   H  HCH2  0   0.206    3.3773  -1.2581   0.6379
 3XQ  H8   H  HCH2  0   0.210   13.5709  -0.8902  -0.9414
 3XQ  H9   H  HCH2  0   0.210   13.5504  -1.1291   0.7908
 3XQ  H10  H  HCH2  0   0.206    5.9200  -1.2260   0.6640
 3XQ  H11  H  HCH2  0   0.206    5.9314  -0.9315  -1.0611
 3XQ  H12  H  HCH2  0   0.206    2.0733   0.8491   0.9957
 3XQ  H13  H  HCH2  0   0.206    2.0844   1.1492  -0.7286
 3XQ  H14  H  HCH2  0   0.199  -11.7839  -0.5901  -0.6736
 3XQ  H15  H  HCH2  0   0.204  -11.5079  -1.0872   0.9955
 3XQ  H16  H  HCH2  0   0.205   12.2515   0.9868   1.0737
 3XQ  H17  H  HCH2  0   0.205   12.2768   1.2379  -0.6581
 3XQ  H18  H  HCH2  0   0.206    7.1804   1.2057  -0.6901
 3XQ  H19  H  HCH2  0   0.206    7.1650   0.9174   1.0361
 3XQ  H20  H  HCH2  0   0.206    0.8454  -0.9927  -1.1111
 3XQ  H21  H  HCH2  0   0.206    0.8362  -1.2961   0.6124
 3XQ  H22  H  HCH2  0   0.206   11.0211  -0.8995  -0.9922
 3XQ  H23  H  HCH2  0   0.206   11.0061  -1.1655   0.7376
 3XQ  H24  H  HCH2  0   0.206    8.4623  -1.1962   0.6961
 3XQ  H25  H  HCH2  0   0.206    8.4759  -0.9115  -1.0306
 3XQ  H26  H  HCH2  0   0.207   -0.4728   0.8085   0.9751
 3XQ  H27  H  HCH2  0   0.207   -0.4656   1.1089  -0.7493
 3XQ  H28  H  HCH2  0   0.206    9.7093   0.9487   1.0568
 3XQ  H29  H  HCH2  0   0.206    9.7283   1.2252  -0.6713
 3XQ  H30  H  HCH2  0   0.208   -1.6963  -1.0380  -1.1301
 3XQ  H31  H  HCH2  0   0.208   -1.7017  -1.3413   0.5936
 3XQ  H32  H  HCH2  0   0.212   -3.0193   0.7555   0.9593
 3XQ  H33  H  HCH2  0   0.212   -3.0152   1.0591  -0.7647
 3XQ  H34  H  HCH2  0   0.224   -4.2281  -1.0951  -1.1499
 3XQ  H35  H  HCH2  0   0.224   -4.2294  -1.4043   0.5733
 3XQ  H36  H  HCH2  0   0.271   -5.5530   0.7133   0.9406
 3XQ  H37  H  HCH2  0   0.275   -5.5593   1.0028  -0.7771
 3XQ  H38  H  HCH2  0   0.239   -9.1770  -1.3925   0.6551
 3XQ  H39  H  HCH2  0   0.236   -9.2810  -0.9214  -1.0466
 3XQ  H40  H  HCH1  0   0.240  -10.0021   0.8544   1.3306
 3XQ  H41  H  HOH1  0   0.457  -13.3875   0.2737   0.7406
 3XQ  H42  H  HOH1  0   0.445  -10.4193   1.3179  -1.4137
 3XQ  O25  O  OH1   0  -0.667  -12.5309   0.7091   0.7693

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
 3XQ  O23  C22  single  1.407  0.020  1.407
 3XQ  C24  C22  single  1.521  0.020  1.521
 3XQ  C24  O25  single  1.406  0.020  1.406
 3XQ  C22  C21  single  1.519  0.020  1.519
 3XQ  C21  O20  single  1.427  0.020  1.427
 3XQ  O20  C1   single  1.329  0.020  1.329
 3XQ  C1   O19  double  1.206  0.020  1.206
 3XQ  C1   C2   single  1.504  0.020  1.504
 3XQ  C2   C3   single  1.520  0.020  1.520
 3XQ  C3   C4   single  1.523  0.020  1.523
 3XQ  C4   C5   single  1.523  0.020  1.523
 3XQ  C5   C6   single  1.523  0.020  1.523
 3XQ  C6   C7   single  1.523  0.020  1.523
 3XQ  C7   C8   single  1.523  0.020  1.523
 3XQ  C8   C9   single  1.523  0.020  1.523
 3XQ  C9   C10  single  1.523  0.020  1.523
 3XQ  C18  C17  single  1.522  0.020  1.522
 3XQ  C10  C11  single  1.523  0.020  1.523
 3XQ  C17  C16  single  1.524  0.020  1.524
 3XQ  C16  C15  single  1.523  0.020  1.523
 3XQ  C11  C12  single  1.523  0.020  1.523
 3XQ  C13  C12  single  1.523  0.020  1.523
 3XQ  C13  C14  single  1.523  0.020  1.523
 3XQ  C15  C14  single  1.524  0.020  1.524
 3XQ  C18  H1   single  0.970  0.020  1.090
 3XQ  C18  H2   single  0.970  0.020  1.090
 3XQ  C18  H3   single  0.970  0.020  1.090
 3XQ  C10  H4   single  0.970  0.020  1.090
 3XQ  C10  H5   single  0.970  0.020  1.090
 3XQ  C9   H6   single  0.970  0.020  1.090
 3XQ  C9   H7   single  0.970  0.020  1.090
 3XQ  C17  H8   single  0.970  0.020  1.090
 3XQ  C17  H9   single  0.970  0.020  1.090
 3XQ  C11  H10  single  0.970  0.020  1.090
 3XQ  C11  H11  single  0.970  0.020  1.090
 3XQ  C8   H12  single  0.970  0.020  1.090
 3XQ  C8   H13  single  0.970  0.020  1.090
 3XQ  C24  H14  single  0.970  0.020  1.090
 3XQ  C24  H15  single  0.970  0.020  1.090
 3XQ  C16  H16  single  0.970  0.020  1.090
 3XQ  C16  H17  single  0.970  0.020  1.090
 3XQ  C12  H18  single  0.970  0.020  1.090
 3XQ  C12  H19  single  0.970  0.020  1.090
 3XQ  C7   H20  single  0.970  0.020  1.090
 3XQ  C7   H21  single  0.970  0.020  1.090
 3XQ  C15  H22  single  0.970  0.020  1.090
 3XQ  C15  H23  single  0.970  0.020  1.090
 3XQ  C13  H24  single  0.970  0.020  1.090
 3XQ  C13  H25  single  0.970  0.020  1.090
 3XQ  C6   H26  single  0.970  0.020  1.090
 3XQ  C6   H27  single  0.970  0.020  1.090
 3XQ  C14  H28  single  0.970  0.020  1.090
 3XQ  C14  H29  single  0.970  0.020  1.090
 3XQ  C5   H30  single  0.970  0.020  1.090
 3XQ  C5   H31  single  0.970  0.020  1.090
 3XQ  C4   H32  single  0.970  0.020  1.090
 3XQ  C4   H33  single  0.970  0.020  1.090
 3XQ  C3   H34  single  0.970  0.020  1.090
 3XQ  C3   H35  single  0.970  0.020  1.090
 3XQ  C2   H36  single  0.970  0.020  1.090
 3XQ  C2   H37  single  0.970  0.020  1.090
 3XQ  C21  H38  single  0.970  0.020  1.090
 3XQ  C21  H39  single  0.970  0.020  1.090
 3XQ  C22  H40  single  0.970  0.020  1.090
 3XQ  O25  H41  single  0.850  0.020  0.980
 3XQ  O23  H42  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
 3XQ  H3   C18  H2   107.56  3.000
 3XQ  H3   C18  H1   107.61  3.000
 3XQ  H2   C18  H1   107.46  3.000
 3XQ  H3   C18  C17  111.73  3.000
 3XQ  H2   C18  C17  111.07  3.000
 3XQ  H1   C18  C17  111.21  3.000
 3XQ  H5   C10  H4   105.97  3.000
 3XQ  H5   C10  C11  109.31  3.000
 3XQ  H4   C10  C11  109.34  3.000
 3XQ  H5   C10  C9   109.37  3.000
 3XQ  H4   C10  C9   109.34  3.000
 3XQ  C11  C10  C9   113.25  3.000
 3XQ  H7   C9   H6   105.97  3.000
 3XQ  H7   C9   C8   109.29  3.000
 3XQ  H6   C9   C8   109.30  3.000
 3XQ  H7   C9   C10  109.31  3.000
 3XQ  H6   C9   C10  109.34  3.000
 3XQ  C8   C9   C10  113.37  3.000
 3XQ  H9   C17  H8   106.03  3.000
 3XQ  H9   C17  C16  109.26  3.000
 3XQ  H8   C17  C16  109.32  3.000
 3XQ  H9   C17  C18  109.54  3.000
 3XQ  H8   C17  C18  109.66  3.000
 3XQ  C16  C17  C18  112.80  3.000
 3XQ  H11  C11  H10  105.96  3.000
 3XQ  H11  C11  C12  109.33  3.000
 3XQ  H10  C11  C12  109.32  3.000
 3XQ  H11  C11  C10  109.31  3.000
 3XQ  H10  C11  C10  109.30  3.000
 3XQ  C12  C11  C10  113.35  3.000
 3XQ  H13  C8   H12  105.97  3.000
 3XQ  H13  C8   C7   109.35  3.000
 3XQ  H12  C8   C7   109.38  3.000
 3XQ  H13  C8   C9   109.34  3.000
 3XQ  H12  C8   C9   109.33  3.000
 3XQ  C7   C8   C9   113.22  3.000
 3XQ  H15  C24  H14  106.70  3.000
 3XQ  H15  C24  O25  111.73  3.000
 3XQ  H14  C24  O25  111.64  3.000
 3XQ  H15  C24  C22  108.72  3.000
 3XQ  H14  C24  C22  109.19  3.000
 3XQ  O25  C24  C22  108.79  3.000
 3XQ  H17  C16  H16  105.94  3.000
 3XQ  H17  C16  C15  109.38  3.000
 3XQ  H16  C16  C15  109.38  3.000
 3XQ  H17  C16  C17  109.28  3.000
 3XQ  H16  C16  C17  109.20  3.000
 3XQ  C15  C16  C17  113.39  3.000
 3XQ  H19  C12  H18  105.97  3.000
 3XQ  H19  C12  C13  109.31  3.000
 3XQ  H18  C12  C13  109.33  3.000
 3XQ  H19  C12  C11  109.36  3.000
 3XQ  H18  C12  C11  109.34  3.000
 3XQ  C13  C12  C11  113.27  3.000
 3XQ  H21  C7   H20  105.95  3.000
 3XQ  H21  C7   C6   109.29  3.000
 3XQ  H20  C7   C6   109.29  3.000
 3XQ  H21  C7   C8   109.32  3.000
 3XQ  H20  C7   C8   109.34  3.000
 3XQ  C6   C7   C8   113.38  3.000
 3XQ  H23  C15  H22  105.97  3.000
 3XQ  H23  C15  C14  109.28  3.000
 3XQ  H22  C15  C14  109.35  3.000
 3XQ  H23  C15  C16  109.34  3.000
 3XQ  H22  C15  C16  109.35  3.000
 3XQ  C14  C15  C16  113.30  3.000
 3XQ  H25  C13  H24  105.96  3.000
 3XQ  H25  C13  C14  109.34  3.000
 3XQ  H24  C13  C14  109.33  3.000
 3XQ  H25  C13  C12  109.31  3.000
 3XQ  H24  C13  C12  109.30  3.000
 3XQ  C14  C13  C12  113.33  3.000
 3XQ  H27  C6   H26  106.00  3.000
 3XQ  H27  C6   C5   109.36  3.000
 3XQ  H26  C6   C5   109.39  3.000
 3XQ  H27  C6   C7   109.34  3.000
 3XQ  H26  C6   C7   109.35  3.000
 3XQ  C5   C6   C7   113.15  3.000
 3XQ  H29  C14  H28  105.97  3.000
 3XQ  H29  C14  C13  109.34  3.000
 3XQ  H28  C14  C13  109.36  3.000
 3XQ  H29  C14  C15  109.34  3.000
 3XQ  H28  C14  C15  109.28  3.000
 3XQ  C13  C14  C15  113.29  3.000
 3XQ  H31  C5   H30  105.99  3.000
 3XQ  H31  C5   C4   109.27  3.000
 3XQ  H30  C5   C4   109.30  3.000
 3XQ  H31  C5   C6   109.32  3.000
 3XQ  H30  C5   C6   109.35  3.000
 3XQ  C4   C5   C6   113.34  3.000
 3XQ  H33  C4   H32  106.05  3.000
 3XQ  H33  C4   C3   109.53  3.000
 3XQ  H32  C4   C3   109.59  3.000
 3XQ  H33  C4   C5   109.40  3.000
 3XQ  H32  C4   C5   109.37  3.000
 3XQ  C3   C4   C5   112.69  3.000
 3XQ  H35  C3   H34  106.36  3.000
 3XQ  H35  C3   C2   109.74  3.000
 3XQ  H34  C3   C2   109.79  3.000
 3XQ  H35  C3   C4   109.34  3.000
 3XQ  H34  C3   C4   109.36  3.000
 3XQ  C2   C3   C4   112.09  3.000
 3XQ  H37  C2   H36  105.40  3.000
 3XQ  H37  C2   C1   107.81  3.000
 3XQ  H36  C2   C1   108.53  3.000
 3XQ  H37  C2   C3   110.42  3.000
 3XQ  H36  C2   C3   110.69  3.000
 3XQ  C1   C2   C3   113.62  3.000
 3XQ  H39  C21  H38  107.91  3.000
 3XQ  H39  C21  O20  110.22  3.000
 3XQ  H38  C21  O20  110.11  3.000
 3XQ  H39  C21  C22  110.63  3.000
 3XQ  H38  C21  C22  110.24  3.000
 3XQ  O20  C21  C22  107.74  3.000
 3XQ  O20  C1   O19  123.17  3.000
 3XQ  O19  C1   C2   125.29  3.000
 3XQ  O20  C1   C2   111.55  3.000
 3XQ  H40  C22  O23  105.88  3.000
 3XQ  H40  C22  C21  108.44  3.000
 3XQ  O23  C22  C21  112.14  3.000
 3XQ  H40  C22  C24  108.32  3.000
 3XQ  C21  C22  C24  109.22  3.000
 3XQ  O23  C22  C24  112.65  3.000
 3XQ  H42  O23  C22  108.68  3.000
 3XQ  C1   O20  C21  117.76  3.000
 3XQ  H41  O25  C24  107.97  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
 3XQ  Var_01  C15  C16  C17  C18   179.70  30.0  3
 3XQ  Var_02  C7   C8   C9   C10   179.97  30.0  1
 3XQ  Var_03  C13  C12  C11  C10   179.75  30.0  3
 3XQ  Var_04  C6   C7   C8   C9    179.86  30.0  1
 3XQ  Var_05  C12  C11  C10  C9    179.92  30.0  3
 3XQ  Var_06  C14  C15  C16  C17   179.31  30.0  3
 3XQ  Var_07  C8   C9   C10  C11   179.90  30.0  1
 3XQ  Var_08  C14  C13  C12  C11   179.87  30.0  1
 3XQ  Var_09  C5   C6   C7   C8   -179.89  30.0  1
 3XQ  Var_10  C13  C14  C15  C16   179.66  30.0  3
 3XQ  Var_11  C15  C14  C13  C12   179.63  30.0  3
 3XQ  Var_12  C4   C5   C6   C7    179.87  30.0  1
 3XQ  Var_13  C3   C4   C5   C6   -179.99  30.0  1
 3XQ  Var_14  C2   C3   C4   C5    179.76  30.0  1
 3XQ  Var_15  C1   C2   C3   C4   -179.86  30.0  1
 3XQ  Var_16  O20  C1   C2   C3    174.63  30.0  1
 3XQ  Var_17  C22  C21  O20  C1    178.84  30.0  1
 3XQ  Var_18  H1   C18  C17  C16   -60.40  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
 3XQ  chir_01  C22  O23  C24  C21  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
 3XQ  plan-1  C2   0.020
 3XQ  plan-1  C1   0.020
 3XQ  plan-1  O19  0.020
 3XQ  plan-1  O20  0.020

