# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:32:47 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC\C=C/CCCCCCCC(=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
 97M  97M  '(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate'  ligand  59  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_97M
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
 97M  C19  C  CH3   0  -0.661   11.2720   3.3169   0.3863
 97M  C8   C  CH2   0  -0.488    3.7530  -1.4851   0.7117
 97M  C7   C  CH2   0  -0.414    2.4316  -1.9144   0.0714
 97M  C15  C  CH2   0  -0.419   10.0296   2.8335  -0.3495
 97M  C9   C  C1    0  -0.212    4.8763  -2.4114   0.3645
 97M  C6   C  CH2   0  -0.413    1.2562  -1.0464   0.5019
 97M  C21  C  CH2   0  -0.188   -7.3519  -0.0137  -0.3616
 97M  C14  C  CH2   0  -0.406    9.4923   1.5141   0.1906
 97M  C10  C  C1    0  -0.216    6.0135  -2.1228  -0.2668
 97M  C5   C  CH2   0  -0.413   -0.0708  -1.4860  -0.1046
 97M  C13  C  CH2   0  -0.412    8.2553   1.0205  -0.5503
 97M  C11  C  CH2   0  -0.488    6.4773  -0.7890  -0.7610
 97M  C4   C  CH2   0  -0.415   -1.2439  -0.6248   0.3454
 97M  C12  C  CH2   0  -0.412    7.7214  -0.3014  -0.0149
 97M  C3   C  CH2   0  -0.417   -2.5780  -1.0831  -0.2308
 97M  C2   C  CH2   0  -0.583   -3.7229  -0.1976   0.2339
 97M  C24  C  CH2   0  -0.163   -9.6393   0.9425  -0.4120
 97M  C22  C  CH1   0  -0.049   -8.2052   1.1797   0.0350
 97M  O19  O  O     0  -0.452   -5.3055  -1.6622  -0.8468
 97M  C1   C  C     0   0.605   -5.0727  -0.6284  -0.2715
 97M  O20  O  O2    0  -0.459   -6.0054   0.2761   0.0090
 97M  O23  O  OH1   0  -0.655   -8.1083   1.4697   1.4078
 97M  O25  O  OH1   0  -0.667  -10.3876   2.1068  -0.1644
 97M  H1   H  HCH3  0   0.215   11.0643   3.4874   1.4444
 97M  H2   H  HCH3  0   0.215   12.0775   2.5826   0.3246
 97M  H3   H  HCH3  0   0.225   11.6451   4.2528  -0.0312
 97M  H4   H  HCH2  0   0.229    3.9790  -0.4554   0.4261
 97M  H5   H  HCH2  0   0.226    3.6245  -1.4804   1.8002
 97M  H6   H  HCH2  0   0.216    2.5329  -1.8852  -1.0182
 97M  H7   H  HCH2  0   0.212    2.2286  -2.9589   0.3313
 97M  H8   H  HCH2  0   0.210    9.2468   3.5957  -0.2861
 97M  H9   H  HCH2  0   0.210   10.2570   2.7220  -1.4143
 97M  H10  H  H     0   0.226    4.7205  -3.4456   0.6634
 97M  H11  H  HCH2  0   0.209    1.1763  -1.0655   1.5944
 97M  H12  H  HCH2  0   0.210    1.4515  -0.0033   0.2301
 97M  H13  H  HCH2  0   0.236   -7.6949  -0.9215   0.1456
 97M  H14  H  HCH2  0   0.240   -7.4229  -0.1855  -1.4384
 97M  H15  H  HCH2  0   0.206   10.2781   0.7523   0.1346
 97M  H16  H  HCH2  0   0.206    9.2571   1.6272   1.2548
 97M  H17  H  H     0   0.226    6.7147  -2.9379  -0.4308
 97M  H18  H  HCH2  0   0.210    0.0013  -1.4615  -1.1973
 97M  H19  H  HCH2  0   0.209   -0.2610  -2.5308   0.1646
 97M  H20  H  HCH2  0   0.209    7.4688   1.7810  -0.4909
 97M  H21  H  HCH2  0   0.208    8.4901   0.9109  -1.6149
 97M  H22  H  HCH2  0   0.226    6.7188  -0.8690  -1.8268
 97M  H23  H  HCH2  0   0.229    5.6883  -0.0380  -0.6827
 97M  H24  H  HCH2  0   0.212   -1.3007  -0.6351   1.4394
 97M  H25  H  HCH2  0   0.213   -1.0616   0.4173   0.0612
 97M  H26  H  HCH2  0   0.213    8.5051  -1.0642  -0.0783
 97M  H27  H  HCH2  0   0.214    7.4831  -0.1985   1.0485
 97M  H28  H  HCH2  0   0.224   -2.5251  -1.0770  -1.3231
 97M  H29  H  HCH2  0   0.225   -2.7624  -2.1186   0.0649
 97M  H30  H  HCH2  0   0.275   -3.7712  -0.1837   1.3285
 97M  H31  H  HCH2  0   0.269   -3.5541   0.8417  -0.0627
 97M  H32  H  HCH2  0   0.203   -9.6387   0.6785  -1.4777
 97M  H33  H  HCH2  0   0.199  -10.0455   0.0746   0.1278
 97M  H34  H  HCH1  0   0.241   -7.8247   2.0652  -0.4853
 97M  H35  H  HOH1  0   0.445   -8.4763   0.7321   1.9072
 97M  H36  H  HOH1  0   0.457  -11.2999   1.9324  -0.4117

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
 97M  C19  C15  single  1.523  0.020  1.523
 97M  C15  C14  single  1.524  0.020  1.524
 97M  C14  C13  single  1.524  0.020  1.524
 97M  C13  C12  single  1.523  0.020  1.523
 97M  C12  C11  single  1.530  0.020  1.530
 97M  C11  C10  single  1.496  0.020  1.496
 97M  C10  C9   double  1.332  0.020  1.332
 97M  C9   C8   single  1.497  0.020  1.497
 97M  C8   C7   single  1.530  0.020  1.530
 97M  C7   C6   single  1.523  0.020  1.523
 97M  C6   C5   single  1.524  0.020  1.524
 97M  C5   C4   single  1.523  0.020  1.523
 97M  C4   C3   single  1.524  0.020  1.524
 97M  C3   C2   single  1.520  0.020  1.520
 97M  C2   C1   single  1.504  0.020  1.504
 97M  O19  C1   double  1.206  0.020  1.206
 97M  C1   O20  single  1.329  0.020  1.329
 97M  O20  C21  single  1.426  0.020  1.426
 97M  C21  C22  single  1.520  0.020  1.520
 97M  C22  C24  single  1.521  0.020  1.521
 97M  C22  O23  single  1.406  0.020  1.406
 97M  C24  O25  single  1.406  0.020  1.406
 97M  C19  H1   single  0.970  0.020  1.090
 97M  C19  H2   single  0.970  0.020  1.090
 97M  C19  H3   single  0.970  0.020  1.090
 97M  C8   H4   single  0.970  0.020  1.090
 97M  C8   H5   single  0.970  0.020  1.090
 97M  C7   H6   single  0.970  0.020  1.090
 97M  C7   H7   single  0.970  0.020  1.090
 97M  C15  H8   single  0.970  0.020  1.090
 97M  C15  H9   single  0.970  0.020  1.090
 97M  C9   H10  single  0.930  0.020  1.080
 97M  C6   H11  single  0.970  0.020  1.090
 97M  C6   H12  single  0.970  0.020  1.090
 97M  C21  H13  single  0.970  0.020  1.090
 97M  C21  H14  single  0.970  0.020  1.090
 97M  C14  H15  single  0.970  0.020  1.090
 97M  C14  H16  single  0.970  0.020  1.090
 97M  C10  H17  single  0.930  0.020  1.080
 97M  C5   H18  single  0.970  0.020  1.090
 97M  C5   H19  single  0.970  0.020  1.090
 97M  C13  H20  single  0.970  0.020  1.090
 97M  C13  H21  single  0.970  0.020  1.090
 97M  C11  H22  single  0.970  0.020  1.090
 97M  C11  H23  single  0.970  0.020  1.090
 97M  C4   H24  single  0.970  0.020  1.090
 97M  C4   H25  single  0.970  0.020  1.090
 97M  C12  H26  single  0.970  0.020  1.090
 97M  C12  H27  single  0.970  0.020  1.090
 97M  C3   H28  single  0.970  0.020  1.090
 97M  C3   H29  single  0.970  0.020  1.090
 97M  C2   H30  single  0.970  0.020  1.090
 97M  C2   H31  single  0.970  0.020  1.090
 97M  C24  H32  single  0.970  0.020  1.090
 97M  C24  H33  single  0.970  0.020  1.090
 97M  C22  H34  single  0.970  0.020  1.090
 97M  O23  H35  single  0.850  0.020  0.980
 97M  O25  H36  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
 97M  H3   C19  H2   107.65  3.000
 97M  H3   C19  H1   107.59  3.000
 97M  H2   C19  H1   107.47  3.000
 97M  H3   C19  C15  111.51  3.000
 97M  H2   C19  C15  111.17  3.000
 97M  H1   C19  C15  111.26  3.000
 97M  H5   C8   H4   106.26  3.000
 97M  H5   C8   C9   108.73  3.000
 97M  H4   C8   C9   111.56  3.000
 97M  H5   C8   C7   108.40  3.000
 97M  H4   C8   C7   109.50  3.000
 97M  C9   C8   C7   112.18  3.000
 97M  H7   C7   H6   106.18  3.000
 97M  H7   C7   C6   109.47  3.000
 97M  H6   C7   C6   109.72  3.000
 97M  H7   C7   C8   109.17  3.000
 97M  H6   C7   C8   109.23  3.000
 97M  C6   C7   C8   112.85  3.000
 97M  H9   C15  H8   106.02  3.000
 97M  H9   C15  C14  109.26  3.000
 97M  H8   C15  C14  109.29  3.000
 97M  H9   C15  C19  109.44  3.000
 97M  H8   C15  C19  109.54  3.000
 97M  C14  C15  C19  113.04  3.000
 97M  H10  C9   C10  117.29  3.000
 97M  H10  C9   C8   114.66  3.000
 97M  C10  C9   C8   128.05  3.000
 97M  H12  C6   H11  106.07  3.000
 97M  H12  C6   C5   109.35  3.000
 97M  H11  C6   C5   109.17  3.000
 97M  H12  C6   C7   109.56  3.000
 97M  H11  C6   C7   109.16  3.000
 97M  C5   C6   C7   113.28  3.000
 97M  H14  C21  H13  107.80  3.000
 97M  H14  C21  O20  110.44  3.000
 97M  H13  C21  O20  110.11  3.000
 97M  H14  C21  C22  110.13  3.000
 97M  H13  C21  C22  110.75  3.000
 97M  O20  C21  C22  107.62  3.000
 97M  H16  C14  H15  105.98  3.000
 97M  H16  C14  C13  109.35  3.000
 97M  H15  C14  C13  109.39  3.000
 97M  H16  C14  C15  109.31  3.000
 97M  H15  C14  C15  109.33  3.000
 97M  C13  C14  C15  113.23  3.000
 97M  H17  C10  C11  114.74  3.000
 97M  H17  C10  C9   117.34  3.000
 97M  C11  C10  C9   127.90  3.000
 97M  H19  C5   H18  106.14  3.000
 97M  H19  C5   C4   109.45  3.000
 97M  H18  C5   C4   109.44  3.000
 97M  H19  C5   C6   109.18  3.000
 97M  H18  C5   C6   109.46  3.000
 97M  C4   C5   C6   112.95  3.000
 97M  H21  C13  H20  106.02  3.000
 97M  H21  C13  C12  109.26  3.000
 97M  H20  C13  C12  109.38  3.000
 97M  H21  C13  C14  109.32  3.000
 97M  H20  C13  C14  109.36  3.000
 97M  C12  C13  C14  113.25  3.000
 97M  H23  C11  H22  106.22  3.000
 97M  H23  C11  C12  109.47  3.000
 97M  H22  C11  C12  108.56  3.000
 97M  H23  C11  C10  111.43  3.000
 97M  H22  C11  C10  108.93  3.000
 97M  C12  C11  C10  112.03  3.000
 97M  H25  C4   H24  106.07  3.000
 97M  H25  C4   C3   109.50  3.000
 97M  H24  C4   C3   109.24  3.000
 97M  H25  C4   C5   109.45  3.000
 97M  H24  C4   C5   109.24  3.000
 97M  C3   C4   C5   113.10  3.000
 97M  H27  C12  H26  106.10  3.000
 97M  H27  C12  C11  109.06  3.000
 97M  H26  C12  C11  109.36  3.000
 97M  H27  C12  C13  109.65  3.000
 97M  H26  C12  C13  109.47  3.000
 97M  C11  C12  C13  112.96  3.000
 97M  H29  C3   H28  106.49  3.000
 97M  H29  C3   C2   110.01  3.000
 97M  H28  C3   C2   109.79  3.000
 97M  H29  C3   C4   109.30  3.000
 97M  H28  C3   C4   109.49  3.000
 97M  C2   C3   C4   111.63  3.000
 97M  H31  C2   H30  105.39  3.000
 97M  H31  C2   C1   108.64  3.000
 97M  H30  C2   C1   107.44  3.000
 97M  H31  C2   C3   110.75  3.000
 97M  H30  C2   C3   110.24  3.000
 97M  C1   C2   C3   113.97  3.000
 97M  H33  C24  H32  106.67  3.000
 97M  H33  C24  O25  111.74  3.000
 97M  H32  C24  O25  111.74  3.000
 97M  H33  C24  C22  109.09  3.000
 97M  H32  C24  C22  108.81  3.000
 97M  O25  C24  C22  108.72  3.000
 97M  H34  C22  O23  105.84  3.000
 97M  H34  C22  C24  108.30  3.000
 97M  O23  C22  C24  112.59  3.000
 97M  H34  C22  C21  108.41  3.000
 97M  O23  C22  C21  112.21  3.000
 97M  C24  C22  C21  109.29  3.000
 97M  O20  C1   O19  123.28  3.000
 97M  O20  C1   C2   111.33  3.000
 97M  O19  C1   C2   125.39  3.000
 97M  C1   O20  C21  117.99  3.000
 97M  H35  O23  C22  108.76  3.000
 97M  H36  O25  C24  108.03  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
 97M  Var_01  C11  C10  C9   C8      1.74   0.0  2
 97M  Var_02  C13  C14  C15  C19  -179.53  30.0  3
 97M  Var_03  C5   C6   C7   C8   -178.63  30.0  3
 97M  Var_04  C10  C9   C8   C7    120.22  30.0  2
 97M  Var_05  C4   C5   C6   C7    179.23  30.0  3
 97M  Var_06  C12  C13  C14  C15   179.74  30.0  3
 97M  Var_07  C12  C11  C10  C9    114.34  30.0  2
 97M  Var_08  C6   C7   C8   C9    175.49  30.0  3
 97M  Var_09  C3   C4   C5   C6   -178.53  30.0  3
 97M  Var_10  C2   C1   O20  C21  -177.61  30.0  1
 97M  Var_11  C11  C12  C13  C14   179.85  30.0  3
 97M  Var_12  C13  C12  C11  C10   176.98  30.0  1
 97M  Var_13  C2   C3   C4   C5   -179.73  30.0  3
 97M  Var_14  C1   C2   C3   C4   -178.25  30.0  3
 97M  Var_15  H1   C19  C15  C14   -60.87  30.0  3
 97M  Var_16  H13  C21  O20  C1     60.52  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
 97M  chir_01  C22  C21  C24  O23  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
 97M  plan-1  C8   0.020
 97M  plan-1  C9   0.020
 97M  plan-1  C10  0.020
 97M  plan-1  C11  0.020
 97M  plan-1  H10  0.020
 97M  plan-1  H17  0.020
 97M  plan-2  C2   0.020
 97M  plan-2  O19  0.020
 97M  plan-2  C1   0.020
 97M  plan-2  O20  0.020

