# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:26:46 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  58  21  .  2021-08-08  2021-08-08  
;
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  -0.409    6.4469   0.5710   0.0014
 EW8  C5   C  CH2    0  -0.410    5.1789  -0.2742  -0.0110
 EW8  C6   C  CH2    0  -0.411    3.9004   0.5546  -0.0093
 EW8  C7   C  CH2    0  -0.412    2.6334  -0.2919  -0.0135
 EW8  C8   C  CH2    0  -0.412    1.3546   0.5367  -0.0094
 EW8  C10  C  CH2    0  -0.412   -1.1911   0.5163  -0.0025
 EW8  C13  C  CH2    0  -0.412   -5.0005  -0.3598   0.0113
 EW8  C15  C  CH2    0  -0.411   -7.5445  -0.3922   0.0232
 EW8  C17  C  CH2    0  -0.406  -10.0880  -0.4323   0.0330
 EW8  O1   O  O      0  -0.610   10.2860  -1.4139  -0.0139
 EW8  C1   C  C      0   0.409   10.3205  -0.1685   0.0322
 EW8  O2   O  OC    -1  -0.635   11.3503   0.5383   0.0815
 EW8  C2   C  CH2    0  -0.581    8.9825   0.5923   0.0268
 EW8  C3   C  CH2    0  -0.402    7.7245  -0.2605   0.0028
 EW8  C9   C  CH2    0  -0.412    0.0884  -0.3110  -0.0086
 EW8  C11  C  CH2    0  -0.412   -2.4561  -0.3332  -0.0004
 EW8  C12  C  CH2    0  -0.412   -3.7371   0.4921   0.0079
 EW8  C14  C  CH2    0  -0.412   -6.2831   0.4628   0.0195
 EW8  C16  C  CH2    0  -0.412   -8.8294   0.4266   0.0301
 EW8  C18  C  CH2    0  -0.419  -11.3769   0.3810   0.0387
 EW8  C19  C  CH3    0  -0.662  -12.6236  -0.4933   0.0409
 EW8  H1   H  HCH2   0   0.202    6.4453   1.2385  -0.8683
 EW8  H2   H  HCH2   0   0.201    6.4357   1.2252   0.8812
 EW8  H3   H  HCH2   0   0.204    5.1871  -0.9275  -0.8911
 EW8  H4   H  HCH2   0   0.204    5.1795  -0.9405   0.8592
 EW8  H5   H  HCH2   0   0.205    3.8949   1.2103   0.8689
 EW8  H6   H  HCH2   0   0.205    3.8963   1.2181  -0.8816
 EW8  H7   H  HCH2   0   0.206    2.6382  -0.9477  -0.8915
 EW8  H8   H  HCH2   0   0.206    2.6379  -0.9553   0.8589
 EW8  H9   H  HCH2   0   0.206    1.3514   1.1940   0.8676
 EW8  H10  H  HCH2   0   0.206    1.3481   1.1985  -0.8830
 EW8  H11  H  HCH2   0   0.206   -1.1942   1.1734   0.8746
 EW8  H12  H  HCH2   0   0.206   -1.1996   1.1781  -0.8760
 EW8  H13  H  HCH2   0   0.206   -4.9970  -1.0168  -0.8659
 EW8  H14  H  HCH2   0   0.206   -4.9890  -1.0217   0.8847
 EW8  H15  H  HCH2   0   0.206   -7.5386  -1.0501  -0.8534
 EW8  H16  H  HCH2   0   0.206   -7.5312  -1.0535   0.8971
 EW8  H17  H  HCH2   0   0.205  -10.0801  -1.0906  -0.8433
 EW8  H18  H  HCH2   0   0.205  -10.0741  -1.0936   0.9070
 EW8  H20  H  HCH2   0   0.214    8.9621   1.2520   0.9026
 EW8  H21  H  HCH2   0   0.216    8.9816   1.2715  -0.8346
 EW8  H22  H  HCH2   0   0.199    7.7150  -0.9305   0.8681
 EW8  H23  H  HCH2   0   0.200    7.7328  -0.9095  -0.8782
 EW8  H24  H  HCH2   0   0.206    0.0914  -0.9682  -0.8857
 EW8  H25  H  HCH2   0   0.206    0.0965  -0.9729   0.8648
 EW8  H26  H  HCH2   0   0.206   -2.4535  -0.9896  -0.8781
 EW8  H27  H  HCH2   0   0.206   -2.4464  -0.9958   0.8725
 EW8  H28  H  HCH2   0   0.206   -3.7482   1.1541  -0.8654
 EW8  H29  H  HCH2   0   0.206   -3.7399   1.1487   0.8853
 EW8  H30  H  HCH2   0   0.206   -6.2876   1.1198   0.8967
 EW8  H31  H  HCH2   0   0.206   -6.2958   1.1244  -0.8541
 EW8  H32  H  HCH2   0   0.206   -8.8367   1.0841   0.9069
 EW8  H33  H  HCH2   0   0.206   -8.8434   1.0879  -0.8438
 EW8  H34  H  HCH2   0   0.210  -11.3863   1.0378   0.9143
 EW8  H35  H  HCH2   0   0.210  -11.3920   1.0407  -0.8347
 EW8  H36  H  HCH3   0   0.215  -12.6529  -1.1366  -0.8407
 EW8  H37  H  HCH3   0   0.216  -12.6482  -1.1395   0.9205
 EW8  H38  H  HCH3   0   0.225  -13.5363   0.1036   0.0443

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   deloc   1.247  0.020  1.247
 EW8  C18  C17  single  1.524  0.020  1.524
 EW8  C1   O2   deloc   1.250  0.020  1.250
 EW8  C1   C2   single  1.539  0.020  1.539
 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  1.524  0.020  1.524
 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  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   105.85  3.000
 EW8  H2   C4   C3   109.47  3.000
 EW8  H1   C4   C3   109.52  3.000
 EW8  H2   C4   C5   109.21  3.000
 EW8  H1   C4   C5   109.27  3.000
 EW8  C3   C4   C5   113.26  3.000
 EW8  H4   C5   H3   105.97  3.000
 EW8  H4   C5   C6   109.28  3.000
 EW8  H3   C5   C6   109.35  3.000
 EW8  H4   C5   C4   109.29  3.000
 EW8  H3   C5   C4   109.32  3.000
 EW8  C6   C5   C4   113.36  3.000
 EW8  H6   C6   H5   105.99  3.000
 EW8  H6   C6   C7   109.33  3.000
 EW8  H5   C6   C7   109.29  3.000
 EW8  H6   C6   C5   109.36  3.000
 EW8  H5   C6   C5   109.30  3.000
 EW8  C7   C6   C5   113.30  3.000
 EW8  H8   C7   H7   105.99  3.000
 EW8  H8   C7   C8   109.30  3.000
 EW8  H7   C7   C8   109.35  3.000
 EW8  H8   C7   C6   109.30  3.000
 EW8  H7   C7   C6   109.33  3.000
 EW8  C8   C7   C6   113.31  3.000
 EW8  H10  C8   H9   106.00  3.000
 EW8  H10  C8   C9   109.35  3.000
 EW8  H9   C8   C9   109.31  3.000
 EW8  H10  C8   C7   109.35  3.000
 EW8  H9   C8   C7   109.31  3.000
 EW8  C9   C8   C7   113.25  3.000
 EW8  H12  C10  H11  106.01  3.000
 EW8  H12  C10  C11  109.35  3.000
 EW8  H11  C10  C11  109.32  3.000
 EW8  H12  C10  C9   109.34  3.000
 EW8  H11  C10  C9   109.33  3.000
 EW8  C11  C10  C9   113.24  3.000
 EW8  H14  C13  H13  106.00  3.000
 EW8  H14  C13  C14  109.31  3.000
 EW8  H13  C13  C14  109.31  3.000
 EW8  H14  C13  C12  109.31  3.000
 EW8  H13  C13  C12  109.31  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  109.29  3.000
 EW8  H15  C15  C14  109.29  3.000
 EW8  C16  C15  C14  113.36  3.000
 EW8  H18  C17  H17  105.97  3.000
 EW8  H18  C17  C18  109.25  3.000
 EW8  H17  C17  C18  109.24  3.000
 EW8  H18  C17  C16  109.34  3.000
 EW8  H17  C17  C16  109.33  3.000
 EW8  C18  C17  C16  113.43  3.000
 EW8  C2   C1   O2   115.90  3.000
 EW8  C2   C1   O1   118.01  3.000
 EW8  O2   C1   O1   126.10  3.000
 EW8  H21  C2   H20  104.75  3.000
 EW8  H21  C2   C3   109.53  3.000
 EW8  H20  C2   C3   109.55  3.000
 EW8  H21  C2   C1   108.03  3.000
 EW8  H20  C2   C1   108.10  3.000
 EW8  C3   C2   C1   116.24  3.000
 EW8  H23  C3   H22  105.88  3.000
 EW8  H23  C3   C2   109.83  3.000
 EW8  H22  C3   C2   109.77  3.000
 EW8  H23  C3   C4   109.21  3.000
 EW8  H22  C3   C4   109.11  3.000
 EW8  C2   C3   C4   112.81  3.000
 EW8  H25  C9   H24  106.00  3.000
 EW8  H25  C9   C10  109.32  3.000
 EW8  H24  C9   C10  109.33  3.000
 EW8  H25  C9   C8   109.29  3.000
 EW8  H24  C9   C8   109.33  3.000
 EW8  C10  C9   C8   113.32  3.000
 EW8  H27  C11  H26  106.00  3.000
 EW8  H27  C11  C12  109.30  3.000
 EW8  H26  C11  C12  109.32  3.000
 EW8  H27  C11  C10  109.31  3.000
 EW8  H26  C11  C10  109.32  3.000
 EW8  C12  C11  C10  113.33  3.000
 EW8  H29  C12  H28  106.03  3.000
 EW8  H29  C12  C11  109.33  3.000
 EW8  H28  C12  C11  109.35  3.000
 EW8  H29  C12  C13  109.33  3.000
 EW8  H28  C12  C13  109.33  3.000
 EW8  C11  C12  C13  113.22  3.000
 EW8  H31  C14  H30  106.03  3.000
 EW8  H31  C14  C15  109.33  3.000
 EW8  H30  C14  C15  109.33  3.000
 EW8  H31  C14  C13  109.35  3.000
 EW8  H30  C14  C13  109.35  3.000
 EW8  C15  C14  C13  113.20  3.000
 EW8  H33  C16  H32  106.01  3.000
 EW8  H33  C16  C17  109.34  3.000
 EW8  H32  C16  C17  109.34  3.000
 EW8  H33  C16  C15  109.35  3.000
 EW8  H32  C16  C15  109.37  3.000
 EW8  C17  C16  C15  113.18  3.000
 EW8  H35  C18  H34  106.06  3.000
 EW8  H35  C18  C19  109.63  3.000
 EW8  H34  C18  C19  109.65  3.000
 EW8  H35  C18  C17  109.29  3.000
 EW8  H34  C18  C17  109.29  3.000
 EW8  C19  C18  C17  112.70  3.000
 EW8  H38  C19  H37  107.62  3.000
 EW8  H38  C19  H36  107.61  3.000
 EW8  H37  C19  H36  107.53  3.000
 EW8  H38  C19  C18  111.77  3.000
 EW8  H37  C19  C18  111.07  3.000
 EW8  H36  C19  C18  111.05  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  Var_01  C1   C2   C3   C4    179.90  30.0  1
 EW8  Var_02  C7   C6   C5   C4   -179.66  30.0  3
 EW8  Var_03  C2   C3   C4   C5   -179.53  30.0  1
 EW8  Var_04  C8   C7   C6   C5    179.90  30.0  1
 EW8  Var_05  C3   C4   C5   C6    179.87  30.0  3
 EW8  Var_06  C9   C8   C7   C6   -179.79  30.0  2
 EW8  Var_07  C10  C9   C8   C7    179.92  30.0  3
 EW8  Var_08  C11  C10  C9   C8   -179.95  30.0  3
 EW8  Var_09  C13  C12  C11  C10  -179.94  30.0  3
 EW8  Var_10  C16  C15  C14  C13  -179.95  30.0  3
 EW8  Var_11  C18  C17  C16  C15  -179.95  30.0  1
 EW8  Var_12  C12  C13  C14  C15  -179.99  30.0  3
 EW8  Var_13  C14  C15  C16  C17   179.97  30.0  3
 EW8  Var_14  C3   C2   C1   O1      1.60  30.0  3
 EW8  Var_15  C12  C11  C10  C9    179.91  30.0  1
 EW8  Var_16  C14  C13  C12  C11  -180.00  30.0  1
 EW8  Var_17  C19  C18  C17  C16   179.98  30.0  1
 EW8  Var_18  H36  C19  C18  C17   -59.78  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

