# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 15:25:47 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  53  21  .  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_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   0.549    6.2610  -1.1861   0.4473
 XPM  O1    O  O     0  -0.432    6.4705  -1.1436   1.6333
 XPM  C2    C  CH1   0  -0.508    6.0780   0.0571  -0.3994
 XPM  O2    O  OH1   0  -0.578    6.1353  -2.3072  -0.2423
 XPM  C3    C  CH2   0  -0.420    4.7845   0.7782  -0.0169
 XPM  C4    C  CH2   0  -0.426    3.5352  -0.0516  -0.2876
 XPM  C5    C  CH2   0  -0.412    2.2570   0.6858   0.0940
 XPM  C6    C  CH2   0  -0.413    0.9964  -0.0726  -0.3034
 XPM  C7    C  CH2   0  -0.413   -0.2850   0.5645   0.2189
 XPM  C8    C  CH2   0  -0.412   -1.5451  -0.1243  -0.2899
 XPM  C9    C  CH2   0  -0.413   -2.8299   0.4588   0.2842
 XPM  CA    C  CH2   0  -0.412   -4.0871  -0.1974  -0.2723
 XPM  CB    C  CH2   0  -0.412   -5.3753   0.3665   0.3128
 XPM  CC    C  CH2   0  -0.412   -6.6295  -0.2803  -0.2614
 XPM  CD    C  CH2   0  -0.412   -7.9204   0.2781   0.3231
 XPM  CE    C  CH2   0  -0.406   -9.1725  -0.3673  -0.2570
 XPM  CF    C  CH2   0  -0.419  -10.4652   0.1908   0.3246
 XPM  CG    C  CH3   0  -0.663  -11.7102  -0.4576  -0.2644
 XPM  C2A   C  C     0   0.585    7.2985   0.9403  -0.2256
 XPM  O2A   O  O     0  -0.421    7.2724   2.1140   0.0315
 XPM  O2B   O  OH1   0  -0.591    8.4145   0.2509  -0.4215
 XPM  H2    H  HCH1  0   0.320    6.0346  -0.2227  -1.4573
 XPM  HO2   H  HOH1  0   0.485    6.2298  -3.0729   0.3458
 XPM  H3    H  HCH2  0   0.239    4.8257   1.0696   1.0354
 XPM  H3A   H  HCH2  0   0.251    4.7291   1.7009  -0.5972
 XPM  H4    H  HCH2  0   0.221    3.5036  -0.3189  -1.3487
 XPM  H4A   H  HCH2  0   0.222    3.5683  -0.9953   0.2661
 XPM  H5    H  HCH2  0   0.212    2.2552   0.8625   1.1748
 XPM  H5A   H  HCH2  0   0.213    2.2471   1.6745  -0.3760
 XPM  H6    H  HCH2  0   0.209    0.9501  -0.1414  -1.3957
 XPM  H6A   H  HCH2  0   0.209    1.0605  -1.1040   0.0602
 XPM  H7    H  HCH2  0   0.207   -0.2754   0.5476   1.3142
 XPM  H7A   H  HCH2  0   0.207   -0.3127   1.6221  -0.0658
 XPM  H8    H  HCH2  0   0.206   -1.5738  -0.0580  -1.3832
 XPM  H8A   H  HCH2  0   0.207   -1.4965  -1.1935  -0.0553
 XPM  H9    H  HCH2  0   0.206   -2.8183   0.3578   1.3752
 XPM  H9A   H  HCH2  0   0.206   -2.8640   1.5353   0.0824
 XPM  HA    H  HCH2  0   0.206   -4.1026  -0.0809  -1.3618
 XPM  HAA   H  HCH2  0   0.206   -4.0459  -1.2766  -0.0867
 XPM  HB    H  HCH2  0   0.206   -5.3664   0.2392   1.4011
 XPM  HBA   H  HCH2  0   0.206   -5.4121   1.4475   0.1370
 XPM  HC    H  HCH2  0   0.206   -6.6378  -0.1497  -1.3494
 XPM  HCA   H  HCH2  0   0.206   -6.5907  -1.3617  -0.0890
 XPM  HD    H  HCH2  0   0.206   -7.9140   0.1450   1.4108
 XPM  HDA   H  HCH2  0   0.206   -7.9583   1.3600   0.1531
 XPM  HE    H  HCH2  0   0.205   -9.1780  -0.2347  -1.3449
 XPM  HEA   H  HCH2  0   0.206   -9.1354  -1.4492  -0.0867
 XPM  HF    H  HCH2  0   0.210  -10.4609   0.0557   1.4108
 XPM  HFA   H  HCH2  0   0.210  -10.5001   1.2717   0.1560
 XPM  HG    H  HCH3  0   0.216  -11.7580  -0.3108  -1.3452
 XPM  HGA   H  HCH3  0   0.216  -11.7194  -1.5337  -0.0806
 XPM  HGB   H  HCH3  0   0.226  -12.6218  -0.0414   0.1659
 XPM  HO2B  H  HOH1  0   0.487    9.1900   0.8238  -0.3198

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    double  1.205  0.020  1.205
 XPM  C1   C2    single  1.515  0.020  1.515
 XPM  C1   O2    single  1.322  0.020  1.322
 XPM  C2   C3    single  1.529  0.020  1.529
 XPM  C2   C2A   single  1.517  0.020  1.517
 XPM  C3   C4    single  1.524  0.020  1.524
 XPM  C4   C5    single  1.524  0.020  1.524
 XPM  C5   C6    single  1.524  0.020  1.524
 XPM  C6   C7    single  1.523  0.020  1.523
 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  1.524  0.020  1.524
 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   double  1.202  0.020  1.202
 XPM  C2A  O2B   single  1.326  0.020  1.326
 XPM  C2   H2    single  0.970  0.020  1.090
 XPM  O2   HO2   single  0.850  0.020  0.980
 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
 XPM  O2B  HO2B  single  0.850  0.020  0.980

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   113.13  3.000
 XPM  O2    C1   O1   124.04  3.000
 XPM  C2    C1   O1   122.82  3.000
 XPM  H2    C2   C2A  106.94  3.000
 XPM  H2    C2   C3   109.18  3.000
 XPM  C2A   C2   C3   112.17  3.000
 XPM  H2    C2   C1   109.57  3.000
 XPM  C2A   C2   C1   108.46  3.000
 XPM  C3    C2   C1   110.44  3.000
 XPM  HO2   O2   C1   110.10  3.000
 XPM  H3A   C3   H3   106.77  3.000
 XPM  H3A   C3   C4   108.92  3.000
 XPM  H3    C3   C4   110.31  3.000
 XPM  H3A   C3   C2   107.97  3.000
 XPM  H3    C3   C2   109.55  3.000
 XPM  C4    C3   C2   113.09  3.000
 XPM  H4A   C4   H4   106.30  3.000
 XPM  H4A   C4   C5   108.41  3.000
 XPM  H4    C4   C5   109.67  3.000
 XPM  H4A   C4   C3   110.78  3.000
 XPM  H4    C4   C3   109.20  3.000
 XPM  C5    C4   C3   112.31  3.000
 XPM  H5A   C5   H5   106.14  3.000
 XPM  H5A   C5   C6   109.27  3.000
 XPM  H5    C5   C6   109.65  3.000
 XPM  H5A   C5   C4   109.69  3.000
 XPM  H5    C5   C4   109.06  3.000
 XPM  C6    C5   C4   112.81  3.000
 XPM  H6A   C6   H6   105.92  3.000
 XPM  H6A   C6   C7   109.21  3.000
 XPM  H6    C6   C7   109.43  3.000
 XPM  H6A   C6   C5   109.49  3.000
 XPM  H6    C6   C5   109.04  3.000
 XPM  C7    C6   C5   113.47  3.000
 XPM  H7A   C7   H7   105.96  3.000
 XPM  H7A   C7   C8   109.19  3.000
 XPM  H7    C7   C8   109.52  3.000
 XPM  H7A   C7   C6   109.63  3.000
 XPM  H7    C7   C6   109.21  3.000
 XPM  C8    C7   C6   113.09  3.000
 XPM  H8A   C8   H8   105.89  3.000
 XPM  H8A   C8   C9   109.29  3.000
 XPM  H8    C8   C9   109.32  3.000
 XPM  H8A   C8   C7   109.45  3.000
 XPM  H8    C8   C7   109.12  3.000
 XPM  C9    C8   C7   113.50  3.000
 XPM  H9A   C9   H9   105.92  3.000
 XPM  H9A   C9   CA   109.28  3.000
 XPM  H9    C9   CA   109.43  3.000
 XPM  H9A   C9   C8   109.45  3.000
 XPM  H9    C9   C8   109.33  3.000
 XPM  CA    C9   C8   113.17  3.000
 XPM  HAA   CA   HA   105.88  3.000
 XPM  HAA   CA   CB   109.35  3.000
 XPM  HA    CA   CB   109.31  3.000
 XPM  HAA   CA   C9   109.35  3.000
 XPM  HA    CA   C9   109.21  3.000
 XPM  CB    CA   C9   113.46  3.000
 XPM  HBA   CB   HB   105.92  3.000
 XPM  HBA   CB   CC   109.31  3.000
 XPM  HB    CB   CC   109.37  3.000
 XPM  HBA   CB   CA   109.39  3.000
 XPM  HB    CB   CA   109.37  3.000
 XPM  CC    CB   CA   113.22  3.000
 XPM  HCA   CC   HC   105.91  3.000
 XPM  HCA   CC   CD   109.35  3.000
 XPM  HC    CC   CD   109.32  3.000
 XPM  HCA   CC   CB   109.31  3.000
 XPM  HC    CC   CB   109.26  3.000
 XPM  CD    CC   CB   113.42  3.000
 XPM  HDA   CD   HD   105.91  3.000
 XPM  HDA   CD   CE   109.32  3.000
 XPM  HD    CD   CE   109.35  3.000
 XPM  HDA   CD   CC   109.38  3.000
 XPM  HD    CD   CC   109.35  3.000
 XPM  CE    CD   CC   113.28  3.000
 XPM  HEA   CE   HE   105.89  3.000
 XPM  HEA   CE   CF   109.33  3.000
 XPM  HE    CE   CF   109.29  3.000
 XPM  HEA   CE   CD   109.35  3.000
 XPM  HE    CE   CD   109.33  3.000
 XPM  CF    CE   CD   113.38  3.000
 XPM  HFA   CF   HF   105.96  3.000
 XPM  HFA   CF   CG   109.57  3.000
 XPM  HF    CF   CG   109.55  3.000
 XPM  HFA   CF   CE   109.26  3.000
 XPM  HF    CF   CE   109.29  3.000
 XPM  CG    CF   CE   112.97  3.000
 XPM  HGB   CG   HGA  107.62  3.000
 XPM  HGB   CG   HG   107.62  3.000
 XPM  HGA   CG   HG   107.39  3.000
 XPM  HGB   CG   CF   111.61  3.000
 XPM  HGA   CG   CF   111.20  3.000
 XPM  HG    CG   CF   111.20  3.000
 XPM  O2B   C2A  O2A  123.88  3.000
 XPM  O2B   C2A  C2   110.95  3.000
 XPM  O2A   C2A  C2   125.15  3.000
 XPM  HO2B  O2B  C2A  110.51  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  CONST_01  HO2   O2   C1   O1     0.00   0.0  0
 XPM  CONST_02  HO2B  O2B  C2A  C2   180.00   0.0  0
 XPM  Var_01    C4    C3   C2   C1   -63.44  30.0  3
 XPM  Var_02    O2A   C2A  C2   C1  -130.34  30.0  3
 XPM  Var_03    C3    C2   C1   O1   -67.21  30.0  3
 XPM  Var_04    C5    C4   C3   C2  -179.75  30.0  3
 XPM  Var_05    C6    C5   C4   C3   174.08  30.0  3
 XPM  Var_06    C7    C6   C5   C4   172.97  30.0  3
 XPM  Var_07    C8    C7   C6   C5   174.64  30.0  3
 XPM  Var_08    C9    C8   C7   C6   176.97  30.0  3
 XPM  Var_09    CA    C9   C8   C7   177.66  30.0  3
 XPM  Var_10    CB    CA   C9   C8   179.14  30.0  3
 XPM  Var_11    CC    CB   CA   C9   179.21  30.0  3
 XPM  Var_12    CD    CC   CB   CA   179.86  30.0  3
 XPM  Var_13    CE    CD   CC   CB   179.79  30.0  3
 XPM  Var_14    CF    CE   CD   CC  -179.93  30.0  3
 XPM  Var_15    CG    CF   CE   CD   179.83  30.0  3
 XPM  Var_16    HG    CG   CF   CE   -59.74  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-1  HO2   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
 XPM  plan-2  HO2B  0.020

