# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:19:46 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: methyl 4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(O)cc1
#
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
 MPB  MPB  'methyl 4-hydroxybenzoate '  ligand  19  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPB
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
 MPB  C    C  C     0   0.591  -0.3821   0.0159   1.7258
 MPB  O1   O  O     0  -0.457  -1.4843   0.0083   2.2244
 MPB  O2   O  O2    0  -0.459   0.7362  -0.0072   2.4373
 MPB  CM   C  CH3   0  -0.421   0.6158  -0.0380   3.8581
 MPB  C1   C  CR6   0  -0.108  -0.1328   0.0525   0.2706
 MPB  C2   C  CR16  0  -0.241  -1.2263   0.0780  -0.5940
 MPB  C3   C  CR16  0  -0.372  -1.0508   0.1127  -1.9641
 MPB  C4   C  CR6   0   0.368   0.2373   0.1227  -2.4997
 MPB  C5   C  CR16  0  -0.324   1.3399   0.0976  -1.6441
 MPB  C6   C  CR16  0  -0.253   1.1525   0.0629  -0.2767
 MPB  O4   O  OH1   0  -0.617   0.4731   0.1548  -3.8178
 MPB  HM1  H  HCH3  0   0.252   1.6316  -0.0480   4.2419
 MPB  HM2  H  HCH3  0   0.239   0.0968   0.8438   4.2333
 MPB  HM3  H  HCH3  0   0.239   0.0938  -0.9334   4.1949
 MPB  H2   H  HCR6  0   0.266  -2.2316   0.0706  -0.1944
 MPB  H3   H  HCR6  0   0.280  -1.9154   0.1313  -2.6172
 MPB  H5   H  HCR6  0   0.272   2.3401   0.1054  -2.0582
 MPB  H6   H  HCR6  0   0.266   2.0240   0.0434   0.3627
 MPB  HO4  H  HOH1  0   0.480  -0.3533   0.1759  -4.3144

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
 MPB  C   O1   double    1.210  0.020  1.210
 MPB  C   O2   single    1.326  0.020  1.326
 MPB  C   C1   single    1.477  0.020  1.477
 MPB  O2  CM   single    1.426  0.020  1.426
 MPB  CM  HM1  single    0.970  0.020  1.090
 MPB  CM  HM2  single    0.970  0.020  1.090
 MPB  CM  HM3  single    0.970  0.020  1.090
 MPB  C1  C2   aromatic  1.394  0.020  1.394
 MPB  C1  C6   aromatic  1.397  0.020  1.397
 MPB  C2  C3   aromatic  1.382  0.020  1.382
 MPB  C2  H2   single    0.930  0.020  1.080
 MPB  C3  C4   aromatic  1.395  0.020  1.395
 MPB  C3  H3   single    0.930  0.020  1.080
 MPB  C4  C5   aromatic  1.396  0.020  1.396
 MPB  C4  O4   single    1.339  0.020  1.339
 MPB  C5  C6   aromatic  1.381  0.020  1.381
 MPB  C5  H5   single    0.930  0.020  1.080
 MPB  C6  H6   single    0.930  0.020  1.080
 MPB  O4  HO4  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
 MPB  C1   C   O2   112.76  3.000
 MPB  C1   C   O1   124.06  3.000
 MPB  O2   C   O1   123.18  3.000
 MPB  CM   O2  C    117.63  3.000
 MPB  HM3  CM  HM2  109.29  3.000
 MPB  HM3  CM  HM1  109.34  3.000
 MPB  HM2  CM  HM1  109.35  3.000
 MPB  HM3  CM  O2   111.47  3.000
 MPB  HM2  CM  O2   111.45  3.000
 MPB  HM1  CM  O2   105.86  3.000
 MPB  C6   C1  C2   118.59  3.000
 MPB  C6   C1  C    122.79  3.000
 MPB  C2   C1  C    118.63  3.000
 MPB  H2   C2  C3   118.97  3.000
 MPB  H2   C2  C1   119.98  3.000
 MPB  C3   C2  C1   121.05  3.000
 MPB  H3   C3  C4   120.33  3.000
 MPB  H3   C3  C2   119.79  3.000
 MPB  C4   C3  C2   119.88  3.000
 MPB  O4   C4  C5   117.68  3.000
 MPB  O4   C4  C3   122.73  3.000
 MPB  C5   C4  C3   119.59  3.000
 MPB  H5   C5  C6   120.30  3.000
 MPB  H5   C5  C4   119.68  3.000
 MPB  C6   C5  C4   120.02  3.000
 MPB  H6   C6  C5   118.48  3.000
 MPB  H6   C6  C1   120.65  3.000
 MPB  C5   C6  C1   120.87  3.000
 MPB  HO4  O4  C4   110.88  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
 MPB  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 MPB  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 MPB  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 MPB  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 MPB  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 MPB  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 MPB  CONST_07  C3   C2  C1  C    180.00   0.0  0
 MPB  CONST_08  C5   C6  C1  C    180.00   0.0  0
 MPB  CONST_09  O4   C4  C3  C2   180.00   0.0  0
 MPB  CONST_10  O4   C4  C5  C6   180.00   0.0  0
 MPB  CONST_11  H3   C3  C2  C1   180.00   0.0  0
 MPB  CONST_12  H5   C5  C6  C1   180.00   0.0  0
 MPB  CONST_13  H6   C6  C1  C2   180.00   0.0  0
 MPB  CONST_14  H2   C2  C3  C4   180.00   0.0  0
 MPB  Var_01    C2   C1  C   O1    -0.11  30.0  2
 MPB  Var_02    C1   C   O2  CM   179.75  30.0  1
 MPB  Var_03    HM1  CM  O2  C   -179.72  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
 MPB  plan-1  C   0.020
 MPB  plan-1  C1  0.020
 MPB  plan-1  C2  0.020
 MPB  plan-1  C3  0.020
 MPB  plan-1  C4  0.020
 MPB  plan-1  C5  0.020
 MPB  plan-1  C6  0.020
 MPB  plan-1  O4  0.020
 MPB  plan-1  H2  0.020
 MPB  plan-1  H3  0.020
 MPB  plan-1  H5  0.020
 MPB  plan-1  H6  0.020
 MPB  plan-2  C   0.020
 MPB  plan-2  O1  0.020
 MPB  plan-2  O2  0.020
 MPB  plan-2  C1  0.020

