# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:22:15 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-oxotetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)CC(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
 Z6X  Z6X  '3-oxotetradecanoic acid  '  ligand  42  17  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z6X
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
 Z6X  C1    C  CH3    0  -0.662   9.6619  -0.1994  -0.0271
 Z6X  C2    C  CH2    0  -0.419   8.3660   0.6000  -0.0176
 Z6X  C3    C  CH2    0  -0.406   7.1269  -0.2876  -0.0121
 Z6X  C4    C  CH2    0  -0.412   5.8208   0.4963  -0.0066
 Z6X  C5    C  CH2    0  -0.412   4.5845  -0.3948   0.0014
 Z6X  C6    C  CH2    0  -0.412   3.2779   0.3887   0.0051
 Z6X  C7    C  CH2    0  -0.412   2.0405  -0.5008   0.0129
 Z6X  C8    C  CH2    0  -0.412   0.7367   0.2872   0.0126
 Z6X  C9    C  CH2    0  -0.414  -0.5045  -0.5968   0.0189
 Z6X  C10   C  CH2    0  -0.413  -1.8003   0.2053   0.0122
 Z6X  C11   C  CH2    0  -0.549  -3.0305  -0.6875   0.0190
 Z6X  C12   C  C      0   0.398  -4.3561   0.0475   0.0064
 Z6X  O1    O  O      0  -0.404  -4.3948   1.2555  -0.0175
 Z6X  C13   C  CH2    0  -0.726  -5.5621  -0.8594   0.0262
 Z6X  C14   C  C      0   0.426  -7.0041  -0.3050  -0.0016
 Z6X  O2    O  O      0  -0.590  -7.1914   0.9202  -0.0534
 Z6X  O3    O  OC    -1  -0.626  -7.8805  -1.1938   0.0295
 Z6X  H11   H  HCH3   0   0.215   9.7289  -0.8492   0.8479
 Z6X  H12   H  HCH3   0   0.215   9.7249  -0.8344  -0.9131
 Z6X  H13   H  HCH3   0   0.225  10.5381   0.4500  -0.0234
 Z6X  H21   H  HCH2   0   0.210   8.3445   1.2561   0.8582
 Z6X  H22   H  HCH2   0   0.210   8.3342   1.2595  -0.8906
 Z6X  H31   H  HCH2   0   0.205   7.1514  -0.9473  -0.8871
 Z6X  H32   H  HCH2   0   0.205   7.1590  -0.9466   0.8633
 Z6X  H41   H  HCH2   0   0.206   5.7970   1.1568   0.8676
 Z6X  H42   H  HCH2   0   0.206   5.7879   1.1539  -0.8828
 Z6X  H51   H  HCH2   0   0.206   4.6089  -1.0564  -0.8720
 Z6X  H52   H  HCH2   0   0.206   4.6167  -1.0511   0.8786
 Z6X  H61   H  HCH2   0   0.206   3.2538   1.0498   0.8789
 Z6X  H62   H  HCH2   0   0.206   3.2460   1.0459  -0.8714
 Z6X  H71   H  HCH2   0   0.206   2.0648  -1.1641  -0.8591
 Z6X  H72   H  HCH2   0   0.206   2.0696  -1.1552   0.8916
 Z6X  H81   H  HCH2   0   0.207   0.7131   0.9499   0.8851
 Z6X  H82   H  HCH2   0   0.207   0.7094   0.9427  -0.8653
 Z6X  H91   H  HCH2   0   0.209  -0.4806  -1.2621  -0.8516
 Z6X  H92   H  HCH2   0   0.209  -0.4811  -1.2492   0.8991
 Z6X  H101  H  HCH2   0   0.217  -1.8187   0.8687   0.8817
 Z6X  H102  H  HCH2   0   0.217  -1.8178   0.8541  -0.8681
 Z6X  H111  H  HCH2   0   0.256  -3.0136  -1.3669  -0.8414
 Z6X  H112  H  HCH2   0   0.255  -3.0182  -1.3479   0.8942
 Z6X  H131  H  HCH2   0   0.266  -5.4472  -1.5579  -0.8116
 Z6X  H132  H  HCH2   0   0.266  -5.4583  -1.5059   0.9061

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
 Z6X  C1   C2    single  1.523  0.020  1.523
 Z6X  C1   H11   single  0.970  0.020  1.090
 Z6X  C1   H12   single  0.970  0.020  1.090
 Z6X  C1   H13   single  0.970  0.020  1.090
 Z6X  C2   C3    single  1.524  0.020  1.524
 Z6X  C2   H21   single  0.970  0.020  1.090
 Z6X  C2   H22   single  0.970  0.020  1.090
 Z6X  C3   C4    single  1.523  0.020  1.523
 Z6X  C3   H31   single  0.970  0.020  1.090
 Z6X  C3   H32   single  0.970  0.020  1.090
 Z6X  C4   C5    single  1.524  0.020  1.524
 Z6X  C4   H41   single  0.970  0.020  1.090
 Z6X  C4   H42   single  0.970  0.020  1.090
 Z6X  C5   C6    single  1.523  0.020  1.523
 Z6X  C5   H51   single  0.970  0.020  1.090
 Z6X  C5   H52   single  0.970  0.020  1.090
 Z6X  C6   C7    single  1.524  0.020  1.524
 Z6X  C6   H61   single  0.970  0.020  1.090
 Z6X  C6   H62   single  0.970  0.020  1.090
 Z6X  C7   C8    single  1.523  0.020  1.523
 Z6X  C7   H71   single  0.970  0.020  1.090
 Z6X  C7   H72   single  0.970  0.020  1.090
 Z6X  C8   C9    single  1.524  0.020  1.524
 Z6X  C8   H81   single  0.970  0.020  1.090
 Z6X  C8   H82   single  0.970  0.020  1.090
 Z6X  C9   C10   single  1.524  0.020  1.524
 Z6X  C9   H91   single  0.970  0.020  1.090
 Z6X  C9   H92   single  0.970  0.020  1.090
 Z6X  C10  C11   single  1.520  0.020  1.520
 Z6X  C10  H101  single  0.970  0.020  1.090
 Z6X  C10  H102  single  0.970  0.020  1.090
 Z6X  C11  C12   single  1.516  0.020  1.516
 Z6X  C11  H111  single  0.970  0.020  1.090
 Z6X  C11  H112  single  0.970  0.020  1.090
 Z6X  C12  C13   single  1.509  0.020  1.509
 Z6X  C12  O1    double  1.209  0.020  1.209
 Z6X  C13  C14   single  1.545  0.020  1.545
 Z6X  C13  H131  single  0.970  0.020  1.090
 Z6X  C13  H132  single  0.970  0.020  1.090
 Z6X  C14  O3    deloc   1.248  0.020  1.248
 Z6X  C14  O2    deloc   1.241  0.020  1.241

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
 Z6X  H13   C1   H12   107.62  3.000
 Z6X  H13   C1   H11   107.60  3.000
 Z6X  H12   C1   H11   107.49  3.000
 Z6X  H13   C1   C2    111.79  3.000
 Z6X  H12   C1   C2    111.07  3.000
 Z6X  H11   C1   C2    111.08  3.000
 Z6X  H22   C2   H21   106.05  3.000
 Z6X  H22   C2   C3    109.28  3.000
 Z6X  H21   C2   C3    109.28  3.000
 Z6X  H22   C2   C1    109.64  3.000
 Z6X  H21   C2   C1    109.66  3.000
 Z6X  C3    C2   C1    112.72  3.000
 Z6X  H32   C3   H31   105.96  3.000
 Z6X  H32   C3   C4    109.37  3.000
 Z6X  H31   C3   C4    109.37  3.000
 Z6X  H32   C3   C2    109.22  3.000
 Z6X  H31   C3   C2    109.23  3.000
 Z6X  C4    C3   C2    113.41  3.000
 Z6X  H42   C4   H41   105.99  3.000
 Z6X  H42   C4   C5    109.31  3.000
 Z6X  H41   C4   C5    109.30  3.000
 Z6X  H42   C4   C3    109.36  3.000
 Z6X  H41   C4   C3    109.36  3.000
 Z6X  C5    C4   C3    113.25  3.000
 Z6X  H52   C5   H51   106.00  3.000
 Z6X  H52   C5   C6    109.35  3.000
 Z6X  H51   C5   C6    109.36  3.000
 Z6X  H52   C5   C4    109.30  3.000
 Z6X  H51   C5   C4    109.31  3.000
 Z6X  C6    C5   C4    113.26  3.000
 Z6X  H62   C6   H61   105.98  3.000
 Z6X  H62   C6   C7    109.29  3.000
 Z6X  H61   C6   C7    109.28  3.000
 Z6X  H62   C6   C5    109.36  3.000
 Z6X  H61   C6   C5    109.33  3.000
 Z6X  C7    C6   C5    113.34  3.000
 Z6X  H72   C7   H71   106.02  3.000
 Z6X  H72   C7   C8    109.37  3.000
 Z6X  H71   C7   C8    109.39  3.000
 Z6X  H72   C7   C6    109.33  3.000
 Z6X  H71   C7   C6    109.34  3.000
 Z6X  C8    C7   C6    113.14  3.000
 Z6X  H82   C8   H81   105.99  3.000
 Z6X  H82   C8   C9    109.27  3.000
 Z6X  H81   C8   C9    109.27  3.000
 Z6X  H82   C8   C7    109.32  3.000
 Z6X  H81   C8   C7    109.33  3.000
 Z6X  C9    C8   C7    113.39  3.000
 Z6X  H92   C9   H91   106.03  3.000
 Z6X  H92   C9   C10   109.57  3.000
 Z6X  H91   C9   C10   109.54  3.000
 Z6X  H92   C9   C8    109.35  3.000
 Z6X  H91   C9   C8    109.34  3.000
 Z6X  C10   C9   C8    112.78  3.000
 Z6X  H102  C10  H101  106.24  3.000
 Z6X  H102  C10  C11   109.82  3.000
 Z6X  H101  C10  C11   109.82  3.000
 Z6X  H102  C10  C9    109.23  3.000
 Z6X  H101  C10  C9    109.27  3.000
 Z6X  C11   C10  C9    112.27  3.000
 Z6X  H112  C11  H111  104.66  3.000
 Z6X  H112  C11  C12   107.97  3.000
 Z6X  H111  C11  C12   107.91  3.000
 Z6X  H112  C11  C10   110.38  3.000
 Z6X  H111  C11  C10   110.36  3.000
 Z6X  C12   C11  C10   115.02  3.000
 Z6X  C13   C12  O1    125.11  3.000
 Z6X  O1    C12  C11   120.85  3.000
 Z6X  C13   C12  C11   114.04  3.000
 Z6X  H132  C13  H131  103.15  3.000
 Z6X  H132  C13  C14   108.32  3.000
 Z6X  H131  C13  C14   108.21  3.000
 Z6X  H132  C13  C12   106.81  3.000
 Z6X  H131  C13  C12   106.79  3.000
 Z6X  C14   C13  C12   122.01  3.000
 Z6X  O3    C14  O2    126.74  3.000
 Z6X  O2    C14  C13   119.73  3.000
 Z6X  O3    C14  C13   113.53  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
 Z6X  Var_01  C4   C3   C2   C1   -179.83  30.0  3
 Z6X  Var_02  C5   C4   C3   C2   -179.90  30.0  3
 Z6X  Var_03  C6   C5   C4   C3   -179.93  30.0  3
 Z6X  Var_04  C7   C6   C5   C4    179.99  30.0  3
 Z6X  Var_05  C8   C7   C6   C5   -179.84  30.0  3
 Z6X  Var_06  C9   C8   C7   C6    179.94  30.0  3
 Z6X  Var_07  C10  C9   C8   C7   -179.74  30.0  3
 Z6X  Var_08  C11  C10  C9   C8   -179.99  30.0  3
 Z6X  Var_09  C12  C11  C10  C9   -179.73  30.0  3
 Z6X  Var_10  C13  C12  C11  C10  -179.46  30.0  3
 Z6X  Var_11  C14  C13  C12  C11  -179.17  30.0  3
 Z6X  Var_12  O3   C14  C13  C12  -179.53  30.0  3
 Z6X  Var_13  H11  C1   C2   C3    -59.37  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
 Z6X  plan-1  C11  0.020
 Z6X  plan-1  C12  0.020
 Z6X  plan-1  O1   0.020
 Z6X  plan-1  C13  0.020
 Z6X  plan-2  C13  0.020
 Z6X  plan-2  C14  0.020
 Z6X  plan-2  O2   0.020
 Z6X  plan-2  O3   0.020

