# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:29:00 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC\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
 1WV  1WV  '(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate'  ligand  53  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WV
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
 1WV  C10  C  CH2   0  -0.414   -1.1070  -1.9931  -0.0626
 1WV  C13  C  CH2   0  -0.583    2.4524  -0.4570  -0.3370
 1WV  C17  C  CH2   0  -0.187    6.0657  -0.0917   0.2776
 1WV  C20  C  CH2   0  -0.164    8.3658   0.8027   0.0587
 1WV  C07  C  C1    0  -0.218   -4.6630  -2.3372   0.3579
 1WV  C08  C  C1    0  -0.210   -3.5344  -2.6015  -0.2992
 1WV  C09  C  CH2   0  -0.488   -2.4561  -1.6402  -0.6908
 1WV  C11  C  CH2   0  -0.416    0.0085  -1.0525  -0.4995
 1WV  C12  C  CH2   0  -0.417    1.3573  -1.4108   0.1121
 1WV  C14  C  C     0   0.606    3.8098  -0.7876   0.2217
 1WV  O15  O  O     0  -0.453    4.0640  -1.7371   0.9200
 1WV  O16  O  O2    0  -0.459    4.7207   0.1032  -0.1568
 1WV  C18  C  CH1   0  -0.050    6.9054   1.0366  -0.2969
 1WV  O19  O  OH1   0  -0.655    6.4447   2.3011   0.1117
 1WV  H1   H  HCH2  0   0.217   -1.2010  -1.9708   1.0278
 1WV  H2   H  HCH2  0   0.274    2.5314  -0.4522  -1.4293
 1WV  H3   H  HCH2  0   0.236    6.1143  -0.0882   1.3715
 1WV  H4   H  HCH2  0   0.240    6.4396  -1.0573  -0.0714
 1WV  H5   H  HCH2  0   0.197    8.4753   0.8125   1.1535
 1WV  H6   H  HCH2  0   0.204    8.6538  -0.2013  -0.2784
 1WV  H8   H  H     0   0.227   -5.3358  -3.1691   0.5529
 1WV  H10  H  H     0   0.226   -3.3501  -3.6349  -0.5838
 1WV  H12  H  HCH2  0   0.229   -2.7230  -0.6145  -0.4267
 1WV  H13  H  HCH2  0   0.228   -2.3467  -1.6567  -1.7811
 1WV  H14  H  HCH2  0   0.214    0.0884  -1.0681  -1.5919
 1WV  H15  H  HCH2  0   0.225    1.6202  -2.4349  -0.1652
 1WV  H16  H  HCH1  0   0.240    6.8094   1.0222  -1.3877
 1WV  H17  H  HOH1  0   0.445    6.5688   2.3849   1.0639
 1WV  H18  H  HOH1  0   0.457   10.0629   1.6512  -0.3072
 1WV  C1   C  CH2   0  -0.489   -5.1510  -1.0064   0.8386
 1WV  C2   C  CH2   0  -0.411   -6.3651  -0.5163   0.0458
 1WV  C3   C  CH2   0  -0.412   -6.9130   0.8079   0.5615
 1WV  C4   C  CH2   0  -0.407   -8.1111   1.3141  -0.2325
 1WV  C5   C  CH2   0  -0.418   -8.6572   2.6400   0.2827
 1WV  C6   C  CH3   0  -0.662   -9.8452   3.1477  -0.5233
 1WV  H7   H  HCH2  0   0.215   -0.8419  -3.0226  -0.3263
 1WV  H9   H  HCH2  0   0.272    2.2063   0.5724  -0.0584
 1WV  H11  H  HCH2  0   0.214   -0.2554  -0.0246  -0.2281
 1WV  H19  H  HCH2  0   0.225    1.2770  -1.3952   1.2024
 1WV  H20  H  HCH2  0   0.226   -5.4336  -1.0920   1.8935
 1WV  H21  H  HCH2  0   0.228   -4.3619  -0.2527   0.7940
 1WV  H22  H  HCH2  0   0.214   -6.0850  -0.4139  -1.0074
 1WV  H23  H  HCH2  0   0.213   -7.1528  -1.2766   0.0788
 1WV  H24  H  HCH2  0   0.208   -7.1954   0.6976   1.6144
 1WV  H25  H  HCH2  0   0.208   -6.1185   1.5621   0.5393
 1WV  H26  H  HCH2  0   0.206   -7.8283   1.4234  -1.2855
 1WV  H27  H  HCH2  0   0.207   -8.9070   0.5613  -0.2105
 1WV  H28  H  HCH2  0   0.210   -8.9486   2.5282   1.3317
 1WV  H29  H  HCH2  0   0.210   -7.8593   3.3889   0.2690
 1WV  H30  H  HCH3  0   0.225  -10.2284   4.0871  -0.1229
 1WV  H31  H  HCH3  0   0.215   -9.5699   3.3214  -1.5652
 1WV  H32  H  HCH3  0   0.215  -10.6644   2.4262  -0.5170
 1WV  O21  O  OH1   0  -0.667    9.1454   1.8010  -0.5510

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
 1WV  C20  O21  single  1.406  0.020  1.406
 1WV  C20  C18  single  1.521  0.020  1.521
 1WV  O19  C18  single  1.406  0.020  1.406
 1WV  C18  C17  single  1.519  0.020  1.519
 1WV  C17  O16  single  1.427  0.020  1.427
 1WV  O16  C14  single  1.329  0.020  1.329
 1WV  C14  O15  double  1.206  0.020  1.206
 1WV  C14  C13  single  1.505  0.020  1.505
 1WV  C13  C12  single  1.520  0.020  1.520
 1WV  C12  C11  single  1.524  0.020  1.524
 1WV  C11  C10  single  1.523  0.020  1.523
 1WV  C10  C09  single  1.529  0.020  1.529
 1WV  C09  C08  single  1.497  0.020  1.497
 1WV  C08  C07  double  1.332  0.020  1.332
 1WV  C10  H1   single  0.970  0.020  1.090
 1WV  C13  H2   single  0.970  0.020  1.090
 1WV  C17  H3   single  0.970  0.020  1.090
 1WV  C17  H4   single  0.970  0.020  1.090
 1WV  C20  H5   single  0.970  0.020  1.090
 1WV  C20  H6   single  0.970  0.020  1.090
 1WV  C07  H8   single  0.930  0.020  1.080
 1WV  C08  H10  single  0.930  0.020  1.080
 1WV  C09  H12  single  0.970  0.020  1.090
 1WV  C09  H13  single  0.970  0.020  1.090
 1WV  C11  H14  single  0.970  0.020  1.090
 1WV  C12  H15  single  0.970  0.020  1.090
 1WV  C18  H16  single  0.970  0.020  1.090
 1WV  O19  H17  single  0.850  0.020  0.980
 1WV  O21  H18  single  0.850  0.020  0.980
 1WV  C07  C1   single  1.497  0.020  1.497
 1WV  C1   C2   single  1.531  0.020  1.531
 1WV  C2   C3   single  1.523  0.020  1.523
 1WV  C3   C4   single  1.524  0.020  1.524
 1WV  C4   C5   single  1.524  0.020  1.524
 1WV  C5   C6   single  1.523  0.020  1.523
 1WV  C10  H7   single  0.970  0.020  1.090
 1WV  C13  H9   single  0.970  0.020  1.090
 1WV  C11  H11  single  0.970  0.020  1.090
 1WV  C12  H19  single  0.970  0.020  1.090
 1WV  C1   H20  single  0.970  0.020  1.090
 1WV  C1   H21  single  0.970  0.020  1.090
 1WV  C2   H22  single  0.970  0.020  1.090
 1WV  C2   H23  single  0.970  0.020  1.090
 1WV  C3   H24  single  0.970  0.020  1.090
 1WV  C3   H25  single  0.970  0.020  1.090
 1WV  C4   H26  single  0.970  0.020  1.090
 1WV  C4   H27  single  0.970  0.020  1.090
 1WV  C5   H28  single  0.970  0.020  1.090
 1WV  C5   H29  single  0.970  0.020  1.090
 1WV  C6   H30  single  0.970  0.020  1.090
 1WV  C6   H31  single  0.970  0.020  1.090
 1WV  C6   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
 1WV  H7   C10  H1   106.25  3.000
 1WV  H7   C10  C11  109.51  3.000
 1WV  H1   C10  C11  109.63  3.000
 1WV  H7   C10  C09  109.36  3.000
 1WV  H1   C10  C09  109.19  3.000
 1WV  C11  C10  C09  112.68  3.000
 1WV  H9   C13  H2   105.43  3.000
 1WV  H9   C13  C14  108.36  3.000
 1WV  H2   C13  C14  107.83  3.000
 1WV  H9   C13  C12  110.67  3.000
 1WV  H2   C13  C12  110.45  3.000
 1WV  C14  C13  C12  113.73  3.000
 1WV  H4   C17  H3   107.86  3.000
 1WV  H4   C17  C18  110.27  3.000
 1WV  H3   C17  C18  110.54  3.000
 1WV  H4   C17  O16  110.24  3.000
 1WV  H3   C17  O16  110.22  3.000
 1WV  C18  C17  O16  107.72  3.000
 1WV  H6   C20  H5   106.72  3.000
 1WV  H6   C20  O21  111.77  3.000
 1WV  H5   C20  O21  111.72  3.000
 1WV  H6   C20  C18  108.71  3.000
 1WV  H5   C20  C18  109.07  3.000
 1WV  O21  C20  C18  108.77  3.000
 1WV  C1   C07  H8   114.89  3.000
 1WV  C1   C07  C08  127.66  3.000
 1WV  H8   C07  C08  117.43  3.000
 1WV  H10  C08  C09  114.82  3.000
 1WV  H10  C08  C07  117.46  3.000
 1WV  C09  C08  C07  127.72  3.000
 1WV  H13  C09  H12  106.21  3.000
 1WV  H13  C09  C08  108.82  3.000
 1WV  H12  C09  C08  111.33  3.000
 1WV  H13  C09  C10  108.49  3.000
 1WV  H12  C09  C10  109.45  3.000
 1WV  C08  C09  C10  112.32  3.000
 1WV  H11  C11  H14  106.14  3.000
 1WV  H11  C11  C12  109.54  3.000
 1WV  H14  C11  C12  109.41  3.000
 1WV  H11  C11  C10  109.39  3.000
 1WV  H14  C11  C10  109.31  3.000
 1WV  C12  C11  C10  112.83  3.000
 1WV  H19  C12  H15  106.50  3.000
 1WV  H19  C12  C11  109.39  3.000
 1WV  H15  C12  C11  109.35  3.000
 1WV  H19  C12  C13  109.79  3.000
 1WV  H15  C12  C13  109.85  3.000
 1WV  C11  C12  C13  111.81  3.000
 1WV  O16  C14  O15  123.24  3.000
 1WV  O15  C14  C13  125.33  3.000
 1WV  O16  C14  C13  111.43  3.000
 1WV  C14  O16  C17  117.89  3.000
 1WV  H16  C18  O19  105.81  3.000
 1WV  H16  C18  C20  108.36  3.000
 1WV  O19  C18  C20  112.64  3.000
 1WV  H16  C18  C17  108.56  3.000
 1WV  O19  C18  C17  112.14  3.000
 1WV  C20  C18  C17  109.15  3.000
 1WV  H17  O19  C18  108.84  3.000
 1WV  H21  C1   H20  106.24  3.000
 1WV  H21  C1   C2   109.33  3.000
 1WV  H20  C1   C2   108.62  3.000
 1WV  H21  C1   C07  111.40  3.000
 1WV  H20  C1   C07  108.90  3.000
 1WV  C2   C1   C07  112.15  3.000
 1WV  H23  C2   H22  106.13  3.000
 1WV  H23  C2   C3   109.55  3.000
 1WV  H22  C2   C3   109.66  3.000
 1WV  H23  C2   C1   109.42  3.000
 1WV  H22  C2   C1   108.99  3.000
 1WV  C3   C2   C1   112.85  3.000
 1WV  H25  C3   H24  106.00  3.000
 1WV  H25  C3   C4   109.32  3.000
 1WV  H24  C3   C4   109.36  3.000
 1WV  H25  C3   C2   109.31  3.000
 1WV  H24  C3   C2   109.31  3.000
 1WV  C4   C3   C2   113.28  3.000
 1WV  H27  C4   H26  105.98  3.000
 1WV  H27  C4   C5   109.32  3.000
 1WV  H26  C4   C5   109.30  3.000
 1WV  H27  C4   C3   109.42  3.000
 1WV  H26  C4   C3   109.32  3.000
 1WV  C5   C4   C3   113.25  3.000
 1WV  H29  C5   H28  106.02  3.000
 1WV  H29  C5   C6   109.51  3.000
 1WV  H28  C5   C6   109.49  3.000
 1WV  H29  C5   C4   109.27  3.000
 1WV  H28  C5   C4   109.30  3.000
 1WV  C6   C5   C4   113.00  3.000
 1WV  H32  C6   H31  107.45  3.000
 1WV  H32  C6   H30  107.66  3.000
 1WV  H31  C6   H30  107.58  3.000
 1WV  H32  C6   C5   111.23  3.000
 1WV  H31  C6   C5   111.19  3.000
 1WV  H30  C6   C5   111.53  3.000
 1WV  H18  O21  C20  107.98  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
 1WV  Var_01  C1   C07  C08  C09     1.68   0.0  2
 1WV  Var_02  C13  C12  C11  C10  -179.91  30.0  1
 1WV  Var_03  C07  C08  C09  C10   119.29  30.0  3
 1WV  Var_04  O15  C14  O16  C17     0.74  30.0  3
 1WV  Var_05  C3   C2   C1   C07   177.46  30.0  3
 1WV  Var_06  C11  C10  C09  C08   177.72  30.0  1
 1WV  Var_07  C2   C1   C07  C08   109.90  30.0  3
 1WV  Var_08  C12  C11  C10  C09  -179.35  30.0  1
 1WV  Var_09  C14  C13  C12  C11  -178.90  30.0  1
 1WV  Var_10  O16  C14  C13  C12  -177.55  30.0  1
 1WV  Var_11  C18  C17  O16  C14   179.24  30.0  1
 1WV  Var_12  C4   C3   C2   C1    179.25  30.0  3
 1WV  Var_13  C5   C4   C3   C2   -179.90  30.0  3
 1WV  Var_14  C6   C5   C4   C3    179.41  30.0  3
 1WV  Var_15  H30  C6   C5   C4    178.91  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
 1WV  chir_01  C18  C20  O19  C17  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
 1WV  plan-1  C13  0.020
 1WV  plan-1  C14  0.020
 1WV  plan-1  O15  0.020
 1WV  plan-1  O16  0.020
 1WV  plan-2  C07  0.020
 1WV  plan-2  C08  0.020
 1WV  plan-2  C09  0.020
 1WV  plan-2  H8   0.020
 1WV  plan-2  H10  0.020
 1WV  plan-2  C1   0.020

