# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:43:00 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: tetradecylpropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC(C(O)=O)C(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
 XPM  XPM  'tetradecylpropanedioic acid'  ligand  51  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XPM
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
 XPM  C1   C  C      0   0.402    6.3337  -1.2253   0.1458
 XPM  O1   O  O      0  -0.628    6.3855  -1.1911   1.3947
 XPM  C2   C  CH1    0  -0.467    6.0523   0.1184  -0.5530
 XPM  O2   O  OC    -1  -0.628    6.4967  -2.2405  -0.5629
 XPM  C3   C  CH2    0  -0.389    4.7691   0.7610  -0.0454
 XPM  C4   C  CH2    0  -0.413    3.5216  -0.0800  -0.2910
 XPM  C5   C  CH2    0  -0.407    2.2348   0.6344   0.1061
 XPM  C6   C  CH2    0  -0.409    0.9771  -0.1738  -0.1878
 XPM  C7   C  CH2    0  -0.411   -0.3052   0.5054   0.2780
 XPM  C8   C  CH2    0  -0.412   -1.5669  -0.2281  -0.1601
 XPM  C9   C  CH2    0  -0.412   -2.8503   0.4021   0.3660
 XPM  CA   C  CH2    0  -0.412   -4.1100  -0.2634  -0.1737
 XPM  CB   C  CH2    0  -0.412   -5.3977   0.3474   0.3637
 XPM  CC   C  CH2    0  -0.412   -6.6527  -0.2866  -0.2226
 XPM  CD   C  CH2    0  -0.412   -7.9442   0.3201   0.3105
 XPM  CE   C  CH2    0  -0.406   -9.1962  -0.3062  -0.2903
 XPM  CF   C  CH2    0  -0.419  -10.4895   0.2981   0.2417
 XPM  CG   C  CH3    0  -0.663  -11.7346  -0.3355  -0.3630
 XPM  C2A  C  C      0   0.408    7.3051   1.0015  -0.3728
 XPM  O2A  O  O      0  -0.609    7.1800   2.1095   0.1865
 XPM  O2B  O  OC    -1  -0.632    8.3749   0.5236  -0.8106
 XPM  H2   H  HCH1   0   0.186    5.9441  -0.0718  -1.6284
 XPM  H3   H  HCH2   0   0.191    4.8647   0.9666   1.0234
 XPM  H3A  H  HCH2   0   0.190    4.6338   1.7342  -0.5279
 XPM  H4   H  HCH2   0   0.194    3.4665  -0.3544  -1.3508
 XPM  H4A  H  HCH2   0   0.204    3.5912  -1.0219   0.2636
 XPM  H5   H  HCH2   0   0.201    2.2722   0.8810   1.1731
 XPM  H5A  H  HCH2   0   0.201    2.1751   1.5921  -0.4228
 XPM  H6   H  HCH2   0   0.203    0.9164  -0.3607  -1.2657
 XPM  H6A  H  HCH2   0   0.204    1.0570  -1.1592   0.2842
 XPM  H7   H  HCH2   0   0.205   -0.2918   0.5952   1.3697
 XPM  H7A  H  HCH2   0   0.204   -0.3364   1.5307  -0.1072
 XPM  H8   H  HCH2   0   0.205   -1.6011  -0.2548  -1.2549
 XPM  H8A  H  HCH2   0   0.206   -1.5145  -1.2733   0.1641
 XPM  H9   H  HCH2   0   0.206   -2.8542   0.3610   1.4608
 XPM  H9A  H  HCH2   0   0.205   -2.8664   1.4663   0.1054
 XPM  HA   H  HCH2   0   0.205   -4.1088  -0.1981  -1.2676
 XPM  HAA  H  HCH2   0   0.206   -4.0880  -1.3331   0.0629
 XPM  HB   H  HCH2   0   0.206   -5.4178   0.2538   1.4552
 XPM  HBA  H  HCH2   0   0.206   -5.4042   1.4230   0.1544
 XPM  HC   H  HCH2   0   0.206   -6.6301  -0.1887  -1.3139
 XPM  HCA  H  HCH2   0   0.206   -6.6458  -1.3630  -0.0180
 XPM  HD   H  HCH2   0   0.206   -7.9728   0.2140   1.4008
 XPM  HDA  H  HCH2   0   0.206   -7.9474   1.3981   0.1137
 XPM  HE   H  HCH2   0   0.205   -9.1680  -0.1991  -1.3805
 XPM  HEA  H  HCH2   0   0.206   -9.1927  -1.3844  -0.0947
 XPM  HF   H  HCH2   0   0.210  -10.5169   0.1918   1.3308
 XPM  HFA  H  HCH2   0   0.210  -10.4933   1.3748   0.0445
 XPM  HG   H  HCH3   0   0.215  -11.7521  -0.2150  -1.4479
 XPM  HGA  H  HCH3   0   0.216  -11.7745  -1.4061  -0.1527
 XPM  HGB  H  HCH3   0   0.225  -12.6462   0.1129   0.0336

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
 XPM  C1   O1   deloc   1.250  0.020  1.250
 XPM  C1   C2   single  1.541  0.020  1.541
 XPM  C1   O2   deloc   1.249  0.020  1.249
 XPM  C2   C3   single  1.522  0.020  1.522
 XPM  C2   C2A  single  1.543  0.020  1.543
 XPM  C3   C4   single  1.524  0.020  1.524
 XPM  C4   C5   single  1.525  0.020  1.525
 XPM  C5   C6   single  1.524  0.020  1.524
 XPM  C6   C7   single  1.524  0.020  1.524
 XPM  C7   C8   single  1.524  0.020  1.524
 XPM  C8   C9   single  1.523  0.020  1.523
 XPM  C9   CA   single  1.523  0.020  1.523
 XPM  CA   CB   single  1.523  0.020  1.523
 XPM  CB   CC   single  1.523  0.020  1.523
 XPM  CC   CD   single  1.523  0.020  1.523
 XPM  CD   CE   single  1.523  0.020  1.523
 XPM  CE   CF   single  1.523  0.020  1.523
 XPM  CF   CG   single  1.522  0.020  1.522
 XPM  C2A  O2A  deloc   1.247  0.020  1.247
 XPM  C2A  O2B  deloc   1.251  0.020  1.251
 XPM  C2   H2   single  0.970  0.020  1.090
 XPM  C3   H3   single  0.970  0.020  1.090
 XPM  C3   H3A  single  0.970  0.020  1.090
 XPM  C4   H4   single  0.970  0.020  1.090
 XPM  C4   H4A  single  0.970  0.020  1.090
 XPM  C5   H5   single  0.970  0.020  1.090
 XPM  C5   H5A  single  0.970  0.020  1.090
 XPM  C6   H6   single  0.970  0.020  1.090
 XPM  C6   H6A  single  0.970  0.020  1.090
 XPM  C7   H7   single  0.970  0.020  1.090
 XPM  C7   H7A  single  0.970  0.020  1.090
 XPM  C8   H8   single  0.970  0.020  1.090
 XPM  C8   H8A  single  0.970  0.020  1.090
 XPM  C9   H9   single  0.970  0.020  1.090
 XPM  C9   H9A  single  0.970  0.020  1.090
 XPM  CA   HA   single  0.970  0.020  1.090
 XPM  CA   HAA  single  0.970  0.020  1.090
 XPM  CB   HB   single  0.970  0.020  1.090
 XPM  CB   HBA  single  0.970  0.020  1.090
 XPM  CC   HC   single  0.970  0.020  1.090
 XPM  CC   HCA  single  0.970  0.020  1.090
 XPM  CD   HD   single  0.970  0.020  1.090
 XPM  CD   HDA  single  0.970  0.020  1.090
 XPM  CE   HE   single  0.970  0.020  1.090
 XPM  CE   HEA  single  0.970  0.020  1.090
 XPM  CF   HF   single  0.970  0.020  1.090
 XPM  CF   HFA  single  0.970  0.020  1.090
 XPM  CG   HG   single  0.970  0.020  1.090
 XPM  CG   HGA  single  0.970  0.020  1.090
 XPM  CG   HGB  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
 XPM  O2   C1   C2   118.39  3.000
 XPM  O2   C1   O1   125.71  3.000
 XPM  C2   C1   O1   115.89  3.000
 XPM  H2   C2   C2A  107.08  3.000
 XPM  H2   C2   C3   108.48  3.000
 XPM  C2A  C2   C3   113.82  3.000
 XPM  H2   C2   C1   108.14  3.000
 XPM  C2A  C2   C1   107.33  3.000
 XPM  C3   C2   C1   111.77  3.000
 XPM  H3A  C3   H3   105.95  3.000
 XPM  H3A  C3   C4   108.56  3.000
 XPM  H3   C3   C4   109.45  3.000
 XPM  H3A  C3   C2   109.42  3.000
 XPM  H3   C3   C2   109.39  3.000
 XPM  C4   C3   C2   113.78  3.000
 XPM  H4A  C4   H4   106.11  3.000
 XPM  H4A  C4   C5   108.95  3.000
 XPM  H4   C4   C5   109.07  3.000
 XPM  H4A  C4   C3   109.93  3.000
 XPM  H4   C4   C3   109.58  3.000
 XPM  C5   C4   C3   112.97  3.000
 XPM  H5A  C5   H5   105.97  3.000
 XPM  H5A  C5   C6   109.00  3.000
 XPM  H5   C5   C6   109.60  3.000
 XPM  H5A  C5   C4   109.26  3.000
 XPM  H5   C5   C4   109.29  3.000
 XPM  C6   C5   C4   113.45  3.000
 XPM  H6A  C6   H6   105.92  3.000
 XPM  H6A  C6   C7   109.30  3.000
 XPM  H6   C6   C7   109.27  3.000
 XPM  H6A  C6   C5   109.51  3.000
 XPM  H6   C6   C5   109.03  3.000
 XPM  C7   C6   C5   113.53  3.000
 XPM  H7A  C7   H7   105.91  3.000
 XPM  H7A  C7   C8   109.01  3.000
 XPM  H7   C7   C8   109.64  3.000
 XPM  H7A  C7   C6   109.48  3.000
 XPM  H7   C7   C6   109.32  3.000
 XPM  C8   C7   C6   113.22  3.000
 XPM  H8A  C8   H8   105.89  3.000
 XPM  H8A  C8   C9   109.43  3.000
 XPM  H8   C8   C9   109.20  3.000
 XPM  H8A  C8   C7   109.55  3.000
 XPM  H8   C8   C7   108.96  3.000
 XPM  C9   C8   C7   113.53  3.000
 XPM  H9A  C9   H9   105.90  3.000
 XPM  H9A  C9   CA   109.14  3.000
 XPM  H9   C9   CA   109.55  3.000
 XPM  H9A  C9   C8   109.39  3.000
 XPM  H9   C9   C8   109.43  3.000
 XPM  CA   C9   C8   113.18  3.000
 XPM  HAA  CA   HA   105.88  3.000
 XPM  HAA  CA   CB   109.40  3.000
 XPM  HA   CA   CB   109.22  3.000
 XPM  HAA  CA   C9   109.48  3.000
 XPM  HA   CA   C9   109.07  3.000
 XPM  CB   CA   C9   113.51  3.000
 XPM  HBA  CB   HB   105.90  3.000
 XPM  HBA  CB   CC   109.28  3.000
 XPM  HB   CB   CC   109.44  3.000
 XPM  HBA  CB   CA   109.34  3.000
 XPM  HB   CB   CA   109.43  3.000
 XPM  CC   CB   CA   113.19  3.000
 XPM  HCA  CC   HC   105.88  3.000
 XPM  HCA  CC   CD   109.35  3.000
 XPM  HC   CC   CD   109.30  3.000
 XPM  HCA  CC   CB   109.37  3.000
 XPM  HC   CC   CB   109.21  3.000
 XPM  CD   CC   CB   113.45  3.000
 XPM  HDA  CD   HD   105.89  3.000
 XPM  HDA  CD   CE   109.34  3.000
 XPM  HD   CD   CE   109.34  3.000
 XPM  HDA  CD   CC   109.36  3.000
 XPM  HD   CD   CC   109.38  3.000
 XPM  CE   CD   CC   113.27  3.000
 XPM  HEA  CE   HE   105.88  3.000
 XPM  HEA  CE   CF   109.31  3.000
 XPM  HE   CE   CF   109.30  3.000
 XPM  HEA  CE   CD   109.36  3.000
 XPM  HE   CE   CD   109.33  3.000
 XPM  CF   CE   CD   113.39  3.000
 XPM  HFA  CF   HF   105.95  3.000
 XPM  HFA  CF   CG   109.57  3.000
 XPM  HF   CF   CG   109.53  3.000
 XPM  HFA  CF   CE   109.28  3.000
 XPM  HF   CF   CE   109.28  3.000
 XPM  CG   CF   CE   112.99  3.000
 XPM  HGB  CG   HGA  107.61  3.000
 XPM  HGB  CG   HG   107.61  3.000
 XPM  HGA  CG   HG   107.41  3.000
 XPM  HGB  CG   CF   111.60  3.000
 XPM  HGA  CG   CF   111.20  3.000
 XPM  HG   CG   CF   111.22  3.000
 XPM  O2B  C2A  O2A  125.60  3.000
 XPM  O2B  C2A  C2   115.77  3.000
 XPM  O2A  C2A  C2   118.63  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
 XPM  Var_01  C4   C3   C2  C1   -61.29  30.0  3
 XPM  Var_02  O2A  C2A  C2  C1  -122.24  30.0  3
 XPM  Var_03  C3   C2   C1  O1   -55.62  30.0  3
 XPM  Var_04  C5   C4   C3  C2  -174.67  30.0  3
 XPM  Var_05  C6   C5   C4  C3   177.63  30.0  3
 XPM  Var_06  C7   C6   C5  C4   176.83  30.0  3
 XPM  Var_07  C8   C7   C6  C5   173.35  30.0  3
 XPM  Var_08  C9   C8   C7  C6   176.83  30.0  3
 XPM  Var_09  CA   C9   C8  C7   175.00  30.0  3
 XPM  Var_10  CB   CA   C9  C8   179.14  30.0  3
 XPM  Var_11  CC   CB   CA  C9   177.71  30.0  3
 XPM  Var_12  CD   CC   CB  CA  -179.99  30.0  3
 XPM  Var_13  CE   CD   CC  CB   179.35  30.0  3
 XPM  Var_14  CF   CE   CD  CC   179.97  30.0  3
 XPM  Var_15  CG   CF   CE  CD  -179.92  30.0  3
 XPM  Var_16  HG   CG   CF  CE   -59.86  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
 XPM  plan-1  C1   0.020
 XPM  plan-1  O1   0.020
 XPM  plan-1  C2   0.020
 XPM  plan-1  O2   0.020
 XPM  plan-2  C2   0.020
 XPM  plan-2  C2A  0.020
 XPM  plan-2  O2A  0.020
 XPM  plan-2  O2B  0.020

