# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 04:45:38 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCC(=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
 79N  79N  '(2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate'  ligand  59  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_79N
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
 79N  C     C  CH3   0  -0.661   11.8008  -2.8405  -0.0876
 79N  O     O  O     0  -0.453   -5.2781   1.5869   1.0713
 79N  C1    C  CH2   0  -0.420   10.3183  -2.8279   0.2590
 79N  O1    O  O2    0  -0.460   -5.9353  -0.1676  -0.1386
 79N  C2    C  CH2   0  -0.406    9.6413  -1.5059  -0.0816
 79N  O2    O  OH1   0  -0.656   -7.5478  -2.4609   0.1546
 79N  C3    C  CH2   0  -0.412    8.1583  -1.4782   0.2665
 79N  C4    C  CH2   0  -0.412    7.4891  -0.1507  -0.0671
 79N  C5    C  CH2   0  -0.413    6.0166  -0.0995   0.3202
 79N  C6    C  CH2   0  -0.416    5.3616   1.2357  -0.0098
 79N  C7    C  CH2   0  -0.484    3.9117   1.3294   0.4649
 79N  C8    C  C1    0  -0.209    3.3167   2.6749   0.1868
 79N  C9    C  C1    0  -0.219    2.1567   2.9564  -0.4048
 79N  C10   C  CH2   0  -0.486    1.1186   1.9990  -0.9007
 79N  C11   C  CH2   0  -0.413   -0.2013   2.1636  -0.1447
 79N  C12   C  CH2   0  -0.416   -1.2991   1.2340  -0.6450
 79N  C13   C  CH2   0  -0.417   -2.6193   1.4516   0.0839
 79N  C14   C  CH2   0  -0.583   -3.7001   0.4933  -0.3889
 79N  C15   C  C     0   0.607   -5.0331   0.7175   0.2727
 79N  C16   C  CH2   0  -0.185   -7.2591  -0.0624   0.3839
 79N  C17   C  CH1   0  -0.050   -8.0750  -1.2048  -0.1959
 79N  C18   C  CH2   0  -0.164   -9.5297  -1.0433   0.2176
 79N  H     H  HCH3  0   0.215   12.3379  -2.0601   0.4551
 79N  HA    H  HCH3  0   0.225   12.2639  -3.7959   0.1625
 79N  HB    H  HCH3  0   0.215   11.9576  -2.6655  -1.1535
 79N  H1    H  HCH2  0   0.210    9.8110  -3.6413  -0.2689
 79N  H1A   H  HCH2  0   0.210   10.1902  -3.0346   1.3263
 79N  H2    H  HCH2  0   0.205   10.1514  -0.6921   0.4459
 79N  H2A   H  HCH2  0   0.206    9.7679  -1.2982  -1.1501
 79N  H3    H  HCH2  0   0.207    7.6450  -2.2891  -0.2621
 79N  H3A   H  HCH2  0   0.206    8.0342  -1.6883   1.3348
 79N  HO3   H  HOH1  0   0.456  -11.2030  -1.9489  -0.1218
 79N  H4    H  HCH2  0   0.206    8.0216   0.6601   0.4424
 79N  H4A   H  HCH2  0   0.207    7.5917   0.0487  -1.1397
 79N  H5    H  HCH2  0   0.209    5.4768  -0.9079  -0.1850
 79N  H5A   H  HCH2  0   0.208    5.9189  -0.2946   1.3940
 79N  H6    H  HCH2  0   0.211    5.9393   2.0446   0.4509
 79N  H6A   H  HCH2  0   0.216    5.4045   1.4094  -1.0900
 79N  H7    H  HCH2  0   0.228    3.3223   0.5310   0.0092
 79N  H7A   H  HCH2  0   0.228    3.8897   1.1453   1.5457
 79N  H8    H  H     0   0.225    3.9255   3.5164   0.5107
 79N  H9    H  H     0   0.227    1.8990   4.0063  -0.5217
 79N  H10   H  HCH2  0   0.227    0.9366   2.1843  -1.9652
 79N  H10A  H  HCH2  0   0.227    1.4593   0.9641  -0.8197
 79N  H11   H  HCH2  0   0.218   -0.0292   1.9836   0.9211
 79N  H11A  H  HCH2  0   0.214   -0.5376   3.2025  -0.2295
 79N  H12   H  HCH2  0   0.214   -1.4460   1.3867  -1.7198
 79N  H12A  H  HCH2  0   0.214   -0.9771   0.1940  -0.5244
 79N  H13   H  HCH2  0   0.224   -2.4647   1.3299   1.1595
 79N  H13A  H  HCH2  0   0.225   -2.9484   2.4830  -0.0680
 79N  H14   H  HCH2  0   0.273   -3.8429   0.5786  -1.4713
 79N  H14A  H  HCH2  0   0.272   -3.3989  -0.5445  -0.2152
 79N  H16   H  HCH2  0   0.236   -7.2430  -0.1178   1.4771
 79N  H16A  H  HCH2  0   0.239   -7.6968   0.8988   0.1033
 79N  H17   H  HCH1  0   0.240   -8.0204  -1.1524  -1.2884
 79N  H18   H  HCH2  0   0.205   -9.8728  -0.0458  -0.0859
 79N  H18A  H  HCH2  0   0.197   -9.6011  -1.0819   1.3150
 79N  HO2   H  HOH1  0   0.445   -7.6311  -2.5767   1.1079
 79N  O3    O  OH1   0  -0.667  -10.2866  -2.0612  -0.3886

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
 79N  C    C1    single  1.523  0.020  1.523
 79N  O    C15   double  1.206  0.020  1.206
 79N  C1   C2    single  1.524  0.020  1.524
 79N  O1   C15   single  1.329  0.020  1.329
 79N  O1   C16   single  1.427  0.020  1.427
 79N  C2   C3    single  1.524  0.020  1.524
 79N  O2   C17   single  1.407  0.020  1.407
 79N  C3   C4    single  1.524  0.020  1.524
 79N  O3   C18   single  1.406  0.020  1.406
 79N  C4   C5    single  1.524  0.020  1.524
 79N  C5   C6    single  1.523  0.020  1.523
 79N  C6   C7    single  1.528  0.020  1.528
 79N  C7   C8    single  1.497  0.020  1.497
 79N  C8   C9    double  1.332  0.020  1.332
 79N  C9   C10   single  1.497  0.020  1.497
 79N  C10  C11   single  1.530  0.020  1.530
 79N  C11  C12   single  1.523  0.020  1.523
 79N  C12  C13   single  1.524  0.020  1.524
 79N  C13  C14   single  1.520  0.020  1.520
 79N  C14  C15   single  1.505  0.020  1.505
 79N  C16  C17   single  1.519  0.020  1.519
 79N  C17  C18   single  1.521  0.020  1.521
 79N  C    H     single  0.970  0.020  1.090
 79N  C    HA    single  0.970  0.020  1.090
 79N  C    HB    single  0.970  0.020  1.090
 79N  C1   H1    single  0.970  0.020  1.090
 79N  C1   H1A   single  0.970  0.020  1.090
 79N  C2   H2    single  0.970  0.020  1.090
 79N  C2   H2A   single  0.970  0.020  1.090
 79N  O2   HO2   single  0.850  0.020  0.980
 79N  C3   H3    single  0.970  0.020  1.090
 79N  C3   H3A   single  0.970  0.020  1.090
 79N  O3   HO3   single  0.850  0.020  0.980
 79N  C4   H4    single  0.970  0.020  1.090
 79N  C4   H4A   single  0.970  0.020  1.090
 79N  C5   H5    single  0.970  0.020  1.090
 79N  C5   H5A   single  0.970  0.020  1.090
 79N  C6   H6    single  0.970  0.020  1.090
 79N  C6   H6A   single  0.970  0.020  1.090
 79N  C7   H7    single  0.970  0.020  1.090
 79N  C7   H7A   single  0.970  0.020  1.090
 79N  C8   H8    single  0.930  0.020  1.080
 79N  C9   H9    single  0.930  0.020  1.080
 79N  C10  H10   single  0.970  0.020  1.090
 79N  C10  H10A  single  0.970  0.020  1.090
 79N  C11  H11   single  0.970  0.020  1.090
 79N  C11  H11A  single  0.970  0.020  1.090
 79N  C12  H12   single  0.970  0.020  1.090
 79N  C12  H12A  single  0.970  0.020  1.090
 79N  C13  H13   single  0.970  0.020  1.090
 79N  C13  H13A  single  0.970  0.020  1.090
 79N  C14  H14   single  0.970  0.020  1.090
 79N  C14  H14A  single  0.970  0.020  1.090
 79N  C16  H16   single  0.970  0.020  1.090
 79N  C16  H16A  single  0.970  0.020  1.090
 79N  C17  H17   single  0.970  0.020  1.090
 79N  C18  H18   single  0.970  0.020  1.090
 79N  C18  H18A  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
 79N  HB    C    HA   107.66  3.000
 79N  HB    C    H    107.47  3.000
 79N  HA    C    H    107.65  3.000
 79N  HB    C    C1   111.15  3.000
 79N  HA    C    C1   111.62  3.000
 79N  H     C    C1   111.10  3.000
 79N  H1A   C1   H1   106.01  3.000
 79N  H1A   C1   C2   109.26  3.000
 79N  H1    C1   C2   109.33  3.000
 79N  H1A   C1   C    109.53  3.000
 79N  H1    C1   C    109.59  3.000
 79N  C2    C1   C    112.89  3.000
 79N  C16   O1   C15  117.86  3.000
 79N  H2A   C2   H2   105.95  3.000
 79N  H2A   C2   C3   109.38  3.000
 79N  H2    C2   C3   109.24  3.000
 79N  H2A   C2   C1   109.34  3.000
 79N  H2    C2   C1   109.26  3.000
 79N  C3    C2   C1   113.40  3.000
 79N  HO2   O2   C17  108.74  3.000
 79N  H3A   C3   H3   105.99  3.000
 79N  H3A   C3   C4   109.32  3.000
 79N  H3    C3   C4   109.48  3.000
 79N  H3A   C3   C2   109.23  3.000
 79N  H3    C3   C2   109.41  3.000
 79N  C4    C3   C2   113.16  3.000
 79N  H4A   C4   H4   105.97  3.000
 79N  H4A   C4   C5   109.46  3.000
 79N  H4    C4   C5   109.06  3.000
 79N  H4A   C4   C3   109.38  3.000
 79N  H4    C4   C3   109.24  3.000
 79N  C5    C4   C3   113.46  3.000
 79N  H5A   C5   H5   106.05  3.000
 79N  H5A   C5   C6   109.27  3.000
 79N  H5    C5   C6   109.58  3.000
 79N  H5A   C5   C4   109.22  3.000
 79N  H5    C5   C4   109.52  3.000
 79N  C6    C5   C4   112.95  3.000
 79N  H6A   C6   H6   106.08  3.000
 79N  H6A   C6   C7   109.50  3.000
 79N  H6    C6   C7   108.93  3.000
 79N  H6A   C6   C5   109.62  3.000
 79N  H6    C6   C5   109.23  3.000
 79N  C7    C6   C5   113.22  3.000
 79N  H7A   C7   H7   106.12  3.000
 79N  H7A   C7   C8   109.02  3.000
 79N  H7    C7   C8   111.41  3.000
 79N  H7A   C7   C6   108.35  3.000
 79N  H7    C7   C6   109.73  3.000
 79N  C8    C7   C6   111.99  3.000
 79N  H8    C8   C9   117.13  3.000
 79N  H8    C8   C7   114.67  3.000
 79N  C9    C8   C7   128.20  3.000
 79N  H9    C9   C10  114.68  3.000
 79N  H9    C9   C8   117.27  3.000
 79N  C10   C9   C8   128.02  3.000
 79N  H10A  C10  H10  106.50  3.000
 79N  H10A  C10  C11  109.53  3.000
 79N  H10   C10  C11  108.58  3.000
 79N  H10A  C10  C9   111.41  3.000
 79N  H10   C10  C9   109.20  3.000
 79N  C11   C10  C9   111.46  3.000
 79N  H11A  C11  H11  106.24  3.000
 79N  H11A  C11  C12  109.40  3.000
 79N  H11   C11  C12  109.44  3.000
 79N  H11A  C11  C10  109.19  3.000
 79N  H11   C11  C10  109.13  3.000
 79N  C12   C11  C10  113.20  3.000
 79N  H12A  C12  H12  106.25  3.000
 79N  H12A  C12  C13  109.74  3.000
 79N  H12   C12  C13  109.47  3.000
 79N  H12A  C12  C11  109.36  3.000
 79N  H12   C12  C11  109.50  3.000
 79N  C13   C12  C11  112.35  3.000
 79N  H13A  C13  H13  106.51  3.000
 79N  H13A  C13  C14  109.73  3.000
 79N  H13   C13  C14  109.66  3.000
 79N  H13A  C13  C12  109.22  3.000
 79N  H13   C13  C12  109.39  3.000
 79N  C14   C13  C12  112.17  3.000
 79N  H14A  C14  H14  105.46  3.000
 79N  H14A  C14  C15  108.37  3.000
 79N  H14   C14  C15  107.91  3.000
 79N  H14A  C14  C13  110.66  3.000
 79N  H14   C14  C13  110.55  3.000
 79N  C15   C14  C13  113.53  3.000
 79N  C14   C15  O1   111.47  3.000
 79N  C14   C15  O    125.35  3.000
 79N  O1    C15  O    123.18  3.000
 79N  H16A  C16  H16  107.86  3.000
 79N  H16A  C16  C17  110.38  3.000
 79N  H16   C16  C17  110.55  3.000
 79N  H16A  C16  O1   110.02  3.000
 79N  H16   C16  O1   110.38  3.000
 79N  C17   C16  O1   107.65  3.000
 79N  H17   C17  C18  108.29  3.000
 79N  H17   C17  C16  108.55  3.000
 79N  C18   C17  C16  109.28  3.000
 79N  H17   C17  O2   105.81  3.000
 79N  C18   C17  O2   112.68  3.000
 79N  C16   C17  O2   112.03  3.000
 79N  H18A  C18  H18  106.70  3.000
 79N  H18A  C18  C17  109.24  3.000
 79N  H18   C18  C17  108.68  3.000
 79N  H18A  C18  O3   111.70  3.000
 79N  H18   C18  O3   111.75  3.000
 79N  C17   C18  O3   108.71  3.000
 79N  HO3   O3   C18  108.00  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
 79N  Var_01  C10  C9   C8   C7      2.55   0.0  2
 79N  Var_02  C3   C2   C1   C    -179.73  30.0  3
 79N  Var_03  C13  C14  C15  O       2.37  30.0  2
 79N  Var_04  C4   C3   C2   C1    179.59  30.0  3
 79N  Var_05  C5   C4   C3   C2   -178.11  30.0  3
 79N  Var_06  C6   C5   C4   C3    179.61  30.0  3
 79N  Var_07  C7   C6   C5   C4   -175.94  30.0  3
 79N  Var_08  C8   C7   C6   C5    177.20  30.0  3
 79N  Var_09  C9   C8   C7   C6    130.11  30.0  3
 79N  Var_10  C11  C10  C9   C8    116.67  30.0  3
 79N  Var_11  C12  C11  C10  C9    178.38  30.0  3
 79N  Var_12  C13  C12  C11  C10  -177.77  30.0  3
 79N  Var_13  C14  C13  C12  C11  -178.26  30.0  3
 79N  Var_14  C15  C14  C13  C12  -177.72  30.0  3
 79N  Var_15  C17  C16  O1   C15  -178.02  30.0  3
 79N  Var_16  H    C    C1   C2     59.95  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
 79N  chir_01  C17  O2  C16  C18  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
 79N  plan-1  O    0.020
 79N  plan-1  O1   0.020
 79N  plan-1  C14  0.020
 79N  plan-1  C15  0.020
 79N  plan-2  C7   0.020
 79N  plan-2  C8   0.020
 79N  plan-2  C9   0.020
 79N  plan-2  C10  0.020
 79N  plan-2  H8   0.020
 79N  plan-2  H9   0.020

