# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:44:53 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: nonadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCC(O)=O
#
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
 EW8  EW8  'nonadecanoic acid        '  ligand  59  21  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EW8
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
 EW8  C4   C  CH2   0  -0.415    6.4307   0.5564   0.0169
 EW8  C5   C  CH2   0  -0.413    5.1661  -0.2930   0.0121
 EW8  C6   C  CH2   0  -0.412    3.8876   0.5357   0.0186
 EW8  C7   C  CH2   0  -0.412    2.6217  -0.3124   0.0121
 EW8  C8   C  CH2   0  -0.412    1.3427   0.5157   0.0188
 EW8  C10  C  CH2   0  -0.412   -1.2027   0.4947   0.0140
 EW8  C13  C  CH2   0  -0.412   -5.0124  -0.3799  -0.0046
 EW8  C15  C  CH2   0  -0.411   -7.5565  -0.4111  -0.0143
 EW8  C17  C  CH2   0  -0.406  -10.0999  -0.4497  -0.0274
 EW8  O1   O  O     0  -0.446   10.3298  -1.3849  -0.0304
 EW8  C1   C  C     0   0.549   10.2385  -0.1827  -0.0010
 EW8  O2   O  OH1   0  -0.599   11.2991   0.6211   0.0200
 EW8  C2   C  CH2   0  -0.580    8.9505   0.5921   0.0150
 EW8  C3   C  CH2   0  -0.418    7.7049  -0.2788   0.0059
 EW8  C9   C  CH2   0  -0.412    0.0768  -0.3325   0.0099
 EW8  C11  C  CH2   0  -0.412   -2.4680  -0.3543   0.0034
 EW8  C12  C  CH2   0  -0.412   -3.7486   0.4714   0.0046
 EW8  C14  C  CH2   0  -0.412   -6.2946   0.4431  -0.0047
 EW8  C16  C  CH2   0  -0.412   -8.8409   0.4085  -0.0161
 EW8  C18  C  CH2   0  -0.419  -11.3884   0.3642  -0.0289
 EW8  C19  C  CH3   0  -0.662  -12.6356  -0.5092  -0.0390
 EW8  H1   H  HCH2  0   0.212    6.4234   1.2233  -0.8525
 EW8  H2   H  HCH2  0   0.212    6.4275   1.2075   0.8982
 EW8  H3   H  HCH2  0   0.209    5.1710  -0.9462  -0.8677
 EW8  H4   H  HCH2  0   0.209    5.1724  -0.9580   0.8830
 EW8  H5   H  HCH2  0   0.207    3.8827   1.1884   0.8989
 EW8  H6   H  HCH2  0   0.207    3.8824   1.2015  -0.8518
 EW8  H7   H  HCH2  0   0.206    2.6270  -0.9648  -0.8684
 EW8  H8   H  HCH2  0   0.207    2.6271  -0.9787   0.8822
 EW8  H9   H  HCH2  0   0.206    1.3366   1.1669   0.9002
 EW8  H10  H  HCH2  0   0.206    1.3381   1.1833  -0.8503
 EW8  H11  H  HCH2  0   0.206   -1.2107   1.1467   0.8949
 EW8  H12  H  HCH2  0   0.206   -1.2064   1.1617  -0.8556
 EW8  H13  H  HCH2  0   0.206   -5.0018  -1.0344  -0.8836
 EW8  H14  H  HCH2  0   0.206   -5.0080  -1.0447   0.8667
 EW8  H15  H  HCH2  0   0.206   -7.5434  -1.0665  -0.8927
 EW8  H16  H  HCH2  0   0.206   -7.5511  -1.0750   0.8577
 EW8  H17  H  HCH2  0   0.205  -10.0849  -1.1046  -0.9062
 EW8  H18  H  HCH2  0   0.205  -10.0939  -1.1145   0.8441
 EW8  H19  H  HOH1  0   0.478   12.1124   0.0949   0.0059
 EW8  H20  H  HCH2  0   0.275    8.9566   1.2443   0.8944
 EW8  H21  H  HCH2  0   0.275    8.9517   1.2680  -0.8467
 EW8  H22  H  HCH2  0   0.225    7.7103  -0.9441   0.8737
 EW8  H23  H  HCH2  0   0.224    7.7085  -0.9228  -0.8779
 EW8  H24  H  HCH2  0   0.206    0.0839  -0.9849  -0.8709
 EW8  H25  H  HCH2  0   0.206    0.0808  -0.9991   0.8798
 EW8  H26  H  HCH2  0   0.206   -2.4587  -1.0071  -0.8769
 EW8  H27  H  HCH2  0   0.206   -2.4651  -1.0204   0.8736
 EW8  H28  H  HCH2  0   0.206   -3.7526   1.1359  -0.8668
 EW8  H29  H  HCH2  0   0.206   -3.7581   1.1259   0.8837
 EW8  H30  H  HCH2  0   0.206   -6.3063   1.0978   0.8741
 EW8  H31  H  HCH2  0   0.206   -6.2995   1.1072  -0.8765
 EW8  H32  H  HCH2  0   0.206   -8.8556   1.0630   0.8629
 EW8  H33  H  HCH2  0   0.206   -8.8466   1.0728  -0.8877
 EW8  H34  H  HCH2  0   0.210  -11.4043   1.0175   0.8492
 EW8  H35  H  HCH2  0   0.210  -11.3965   1.0273  -0.8997
 EW8  H36  H  HCH3  0   0.215  -12.6594  -1.1493  -0.9233
 EW8  H37  H  HCH3  0   0.216  -12.6670  -1.1586   0.8381
 EW8  H38  H  HCH3  0   0.225  -13.5479   0.0884  -0.0397

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
 EW8  C19  C18  single  1.523  0.020  1.523
 EW8  O1   C1   double  1.206  0.020  1.206
 EW8  C18  C17  single  1.524  0.020  1.524
 EW8  C1   O2   single  1.331  0.020  1.331
 EW8  C1   C2   single  1.503  0.020  1.503
 EW8  C17  C16  single  1.524  0.020  1.524
 EW8  C2   C3   single  1.520  0.020  1.520
 EW8  C16  C15  single  1.524  0.020  1.524
 EW8  C14  C13  single  1.524  0.020  1.524
 EW8  C14  C15  single  1.524  0.020  1.524
 EW8  C3   C4   single  1.524  0.020  1.524
 EW8  C13  C12  single  1.524  0.020  1.524
 EW8  C11  C12  single  1.524  0.020  1.524
 EW8  C11  C10  single  1.524  0.020  1.524
 EW8  C8   C9   single  1.524  0.020  1.524
 EW8  C8   C7   single  1.524  0.020  1.524
 EW8  C9   C10  single  1.524  0.020  1.524
 EW8  C5   C4   single  1.523  0.020  1.523
 EW8  C5   C6   single  1.524  0.020  1.524
 EW8  C7   C6   single  1.524  0.020  1.524
 EW8  C4   H1   single  0.970  0.020  1.090
 EW8  C4   H2   single  0.970  0.020  1.090
 EW8  C5   H3   single  0.970  0.020  1.090
 EW8  C5   H4   single  0.970  0.020  1.090
 EW8  C6   H5   single  0.970  0.020  1.090
 EW8  C6   H6   single  0.970  0.020  1.090
 EW8  C7   H7   single  0.970  0.020  1.090
 EW8  C7   H8   single  0.970  0.020  1.090
 EW8  C8   H9   single  0.970  0.020  1.090
 EW8  C8   H10  single  0.970  0.020  1.090
 EW8  C10  H11  single  0.970  0.020  1.090
 EW8  C10  H12  single  0.970  0.020  1.090
 EW8  C13  H13  single  0.970  0.020  1.090
 EW8  C13  H14  single  0.970  0.020  1.090
 EW8  C15  H15  single  0.970  0.020  1.090
 EW8  C15  H16  single  0.970  0.020  1.090
 EW8  C17  H17  single  0.970  0.020  1.090
 EW8  C17  H18  single  0.970  0.020  1.090
 EW8  O2   H19  single  0.850  0.020  0.980
 EW8  C2   H20  single  0.970  0.020  1.090
 EW8  C2   H21  single  0.970  0.020  1.090
 EW8  C3   H22  single  0.970  0.020  1.090
 EW8  C3   H23  single  0.970  0.020  1.090
 EW8  C9   H24  single  0.970  0.020  1.090
 EW8  C9   H25  single  0.970  0.020  1.090
 EW8  C11  H26  single  0.970  0.020  1.090
 EW8  C11  H27  single  0.970  0.020  1.090
 EW8  C12  H28  single  0.970  0.020  1.090
 EW8  C12  H29  single  0.970  0.020  1.090
 EW8  C14  H30  single  0.970  0.020  1.090
 EW8  C14  H31  single  0.970  0.020  1.090
 EW8  C16  H32  single  0.970  0.020  1.090
 EW8  C16  H33  single  0.970  0.020  1.090
 EW8  C18  H34  single  0.970  0.020  1.090
 EW8  C18  H35  single  0.970  0.020  1.090
 EW8  C19  H36  single  0.970  0.020  1.090
 EW8  C19  H37  single  0.970  0.020  1.090
 EW8  C19  H38  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
 EW8  H2   C4   H1   106.05  3.000
 EW8  H2   C4   C3   109.51  3.000
 EW8  H1   C4   C3   109.48  3.000
 EW8  H2   C4   C5   109.35  3.000
 EW8  H1   C4   C5   109.35  3.000
 EW8  C3   C4   C5   112.86  3.000
 EW8  H4   C5   H3   106.05  3.000
 EW8  H4   C5   C6   109.36  3.000
 EW8  H3   C5   C6   109.36  3.000
 EW8  H4   C5   C4   109.33  3.000
 EW8  H3   C5   C4   109.34  3.000
 EW8  C6   C5   C4   113.16  3.000
 EW8  H6   C6   H5   106.03  3.000
 EW8  H6   C6   C7   109.32  3.000
 EW8  H5   C6   C7   109.34  3.000
 EW8  H6   C6   C5   109.34  3.000
 EW8  H5   C6   C5   109.34  3.000
 EW8  C7   C6   C5   113.23  3.000
 EW8  H8   C7   H7   106.02  3.000
 EW8  H8   C7   C8   109.33  3.000
 EW8  H7   C7   C8   109.33  3.000
 EW8  H8   C7   C6   109.33  3.000
 EW8  H7   C7   C6   109.31  3.000
 EW8  C8   C7   C6   113.26  3.000
 EW8  H10  C8   H9   106.00  3.000
 EW8  H10  C8   C9   109.33  3.000
 EW8  H9   C8   C9   109.32  3.000
 EW8  H10  C8   C7   109.33  3.000
 EW8  H9   C8   C7   109.34  3.000
 EW8  C9   C8   C7   113.25  3.000
 EW8  H12  C10  H11  106.01  3.000
 EW8  H12  C10  C11  109.31  3.000
 EW8  H11  C10  C11  109.33  3.000
 EW8  H12  C10  C9   109.33  3.000
 EW8  H11  C10  C9   109.35  3.000
 EW8  C11  C10  C9   113.25  3.000
 EW8  H14  C13  H13  105.99  3.000
 EW8  H14  C13  C14  109.33  3.000
 EW8  H13  C13  C14  109.31  3.000
 EW8  H14  C13  C12  109.31  3.000
 EW8  H13  C13  C12  109.30  3.000
 EW8  C14  C13  C12  113.34  3.000
 EW8  H16  C15  H15  105.99  3.000
 EW8  H16  C15  C16  109.32  3.000
 EW8  H15  C15  C16  109.32  3.000
 EW8  H16  C15  C14  109.30  3.000
 EW8  H15  C15  C14  109.29  3.000
 EW8  C16  C15  C14  113.36  3.000
 EW8  H18  C17  H17  105.96  3.000
 EW8  H18  C17  C18  109.23  3.000
 EW8  H17  C17  C18  109.26  3.000
 EW8  H18  C17  C16  109.34  3.000
 EW8  H17  C17  C16  109.34  3.000
 EW8  C18  C17  C16  113.44  3.000
 EW8  C2   C1   O2   111.80  3.000
 EW8  C2   C1   O1   125.37  3.000
 EW8  O2   C1   O1   122.83  3.000
 EW8  H19  O2   C1   109.92  3.000
 EW8  H21  C2   H20  105.32  3.000
 EW8  H21  C2   C3   110.48  3.000
 EW8  H20  C2   C3   110.54  3.000
 EW8  H21  C2   C1   107.99  3.000
 EW8  H20  C2   C1   108.11  3.000
 EW8  C3   C2   C1   114.00  3.000
 EW8  H23  C3   H22  106.44  3.000
 EW8  H23  C3   C2   109.85  3.000
 EW8  H22  C3   C2   109.87  3.000
 EW8  H23  C3   C4   109.36  3.000
 EW8  H22  C3   C4   109.38  3.000
 EW8  C2   C3   C4   111.79  3.000
 EW8  H25  C9   H24  106.01  3.000
 EW8  H25  C9   C10  109.33  3.000
 EW8  H24  C9   C10  109.31  3.000
 EW8  H25  C9   C8   109.33  3.000
 EW8  H24  C9   C8   109.31  3.000
 EW8  C10  C9   C8   113.29  3.000
 EW8  H27  C11  H26  106.00  3.000
 EW8  H27  C11  C12  109.33  3.000
 EW8  H26  C11  C12  109.31  3.000
 EW8  H27  C11  C10  109.32  3.000
 EW8  H26  C11  C10  109.30  3.000
 EW8  C12  C11  C10  113.33  3.000
 EW8  H29  C12  H28  106.00  3.000
 EW8  H29  C12  C11  109.36  3.000
 EW8  H28  C12  C11  109.33  3.000
 EW8  H29  C12  C13  109.35  3.000
 EW8  H28  C12  C13  109.33  3.000
 EW8  C11  C12  C13  113.22  3.000
 EW8  H31  C14  H30  106.01  3.000
 EW8  H31  C14  C15  109.33  3.000
 EW8  H30  C14  C15  109.34  3.000
 EW8  H31  C14  C13  109.34  3.000
 EW8  H30  C14  C13  109.36  3.000
 EW8  C15  C14  C13  113.21  3.000
 EW8  H33  C16  H32  106.01  3.000
 EW8  H33  C16  C17  109.35  3.000
 EW8  H32  C16  C17  109.35  3.000
 EW8  H33  C16  C15  109.35  3.000
 EW8  H32  C16  C15  109.36  3.000
 EW8  C17  C16  C15  113.18  3.000
 EW8  H35  C18  H34  106.05  3.000
 EW8  H35  C18  C19  109.65  3.000
 EW8  H34  C18  C19  109.62  3.000
 EW8  H35  C18  C17  109.31  3.000
 EW8  H34  C18  C17  109.28  3.000
 EW8  C19  C18  C17  112.72  3.000
 EW8  H38  C19  H37  107.60  3.000
 EW8  H38  C19  H36  107.61  3.000
 EW8  H37  C19  H36  107.54  3.000
 EW8  H38  C19  C18  111.77  3.000
 EW8  H37  C19  C18  111.07  3.000
 EW8  H36  C19  C18  111.06  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
 EW8  CONST_01  H19  O2   C1   O1      0.00   0.0  0
 EW8  Var_01    C1   C2   C3   C4   -179.76  30.0  1
 EW8  Var_02    C7   C6   C5   C4    179.93  30.0  3
 EW8  Var_03    C2   C3   C4   C5   -179.83  30.0  1
 EW8  Var_04    C8   C7   C6   C5    179.99  30.0  1
 EW8  Var_05    C3   C4   C5   C6   -179.82  30.0  3
 EW8  Var_06    C9   C8   C7   C6    179.90  30.0  1
 EW8  Var_07    C10  C9   C8   C7   -179.90  30.0  3
 EW8  Var_08    C11  C10  C9   C8    179.93  30.0  3
 EW8  Var_09    C13  C12  C11  C10  -179.94  30.0  3
 EW8  Var_10    C16  C15  C14  C13  -179.93  30.0  3
 EW8  Var_11    C18  C17  C16  C15   179.99  30.0  1
 EW8  Var_12    C12  C13  C14  C15   179.98  30.0  3
 EW8  Var_13    C14  C15  C16  C17   179.93  30.0  3
 EW8  Var_14    C3   C2   C1   O1      0.63  30.0  3
 EW8  Var_15    C12  C11  C10  C9   -179.88  30.0  1
 EW8  Var_16    C14  C13  C12  C11  -179.95  30.0  1
 EW8  Var_17    C19  C18  C17  C16  -179.95  30.0  1
 EW8  Var_18    H36  C19  C18  C17   -59.83  30.0  3

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
 EW8  plan-1  O1   0.020
 EW8  plan-1  C1   0.020
 EW8  plan-1  O2   0.020
 EW8  plan-1  C2   0.020
 EW8  plan-1  H19  0.020

