# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 00:45:51 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: ethyl 4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=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
 E4B  E4B  'ethyl 4-hydroxybenzoate  '  ligand  22  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E4B
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
 E4B  C1   C  CH3   0  -0.664   4.2450   1.2630  -0.1393
 E4B  C6   C  CH2   0  -0.161   3.5083  -0.0448   0.0150
 E4B  O1   O  O2    0  -0.459   2.1056   0.2455   0.0432
 E4B  C7   C  C     0   0.600   1.2529  -0.7676   0.0705
 E4B  O2   O  O     0  -0.454   1.5944  -1.9276   0.0721
 E4B  C9   C  CR6   0  -0.110  -0.1564  -0.3227   0.0951
 E4B  C4   C  CR16  0  -0.225  -1.1629  -1.2853   0.0649
 E4B  C2   C  CR16  0  -0.346  -2.4959  -0.9221   0.0836
 E4B  C8   C  CR6   0   0.377  -2.8478   0.4250   0.1392
 E4B  O3   O  OH1   0  -0.602  -4.1218   0.8448   0.1611
 E4B  C3   C  CR16  0  -0.298  -1.8490   1.3976   0.1740
 E4B  C5   C  CR16  0  -0.236  -0.5209   1.0239   0.1494
 E4B  H1   H  HCH3  0   0.229   3.9754   1.7661  -1.0673
 E4B  H2   H  HCH3  0   0.229   4.0473   1.9378   0.6929
 E4B  H3   H  HCH3  0   0.230   5.3166   1.0694  -0.1637
 E4B  H4   H  HCH2  0   0.225   3.7328  -0.7167  -0.8154
 E4B  H5   H  HCH2  0   0.225   3.7985  -0.5480   0.9399
 E4B  H6   H  HCR6  0   0.251  -0.9061  -2.3348   0.0223
 E4B  H7   H  HCR6  0   0.244  -3.2584  -1.6910   0.0539
 E4B  H8   H  HOH1  0   0.452  -4.7302   0.1008   0.1407
 E4B  H9   H  HCR6  0   0.250  -2.1219   2.4434   0.2252
 E4B  H10  H  HCR6  0   0.247   0.2353   1.7954   0.1761

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
 E4B  C1  C6   single    1.509  0.020  1.509
 E4B  C6  O1   single    1.433  0.020  1.433
 E4B  O1  C7   single    1.324  0.020  1.324
 E4B  C7  O2   double    1.209  0.020  1.209
 E4B  C7  C9   single    1.478  0.020  1.478
 E4B  C5  C9   aromatic  1.396  0.020  1.396
 E4B  C5  C3   aromatic  1.380  0.020  1.380
 E4B  C9  C4   aromatic  1.393  0.020  1.393
 E4B  C3  C8   aromatic  1.395  0.020  1.395
 E4B  C4  C2   aromatic  1.382  0.020  1.382
 E4B  C8  C2   aromatic  1.393  0.020  1.393
 E4B  C8  O3   single    1.342  0.020  1.342
 E4B  C1  H1   single    0.970  0.020  1.090
 E4B  C1  H2   single    0.970  0.020  1.090
 E4B  C1  H3   single    0.970  0.020  1.090
 E4B  C6  H4   single    0.970  0.020  1.090
 E4B  C6  H5   single    0.970  0.020  1.090
 E4B  C4  H6   single    0.930  0.020  1.080
 E4B  C2  H7   single    0.930  0.020  1.080
 E4B  O3  H8   single    0.850  0.020  0.980
 E4B  C3  H9   single    0.930  0.020  1.080
 E4B  C5  H10  single    0.930  0.020  1.080

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
 E4B  H3   C1  H2  107.80  3.000
 E4B  H3   C1  H1  107.85  3.000
 E4B  H2   C1  H1  108.65  3.000
 E4B  H3   C1  C6  109.18  3.000
 E4B  H2   C1  C6  111.72  3.000
 E4B  H1   C1  C6  111.50  3.000
 E4B  H5   C6  H4  107.82  3.000
 E4B  H5   C6  O1  109.68  3.000
 E4B  H4   C6  O1  109.94  3.000
 E4B  H5   C6  C1  110.87  3.000
 E4B  H4   C6  C1  110.81  3.000
 E4B  O1   C6  C1  107.72  3.000
 E4B  C7   O1  C6  118.41  3.000
 E4B  C9   C7  O2  123.92  3.000
 E4B  C9   C7  O1  112.59  3.000
 E4B  O2   C7  O1  123.50  3.000
 E4B  C5   C9  C4  118.60  3.000
 E4B  C4   C9  C7  118.73  3.000
 E4B  C5   C9  C7  122.67  3.000
 E4B  H6   C4  C2  118.99  3.000
 E4B  H6   C4  C9  120.00  3.000
 E4B  C2   C4  C9  121.01  3.000
 E4B  H7   C2  C8  120.63  3.000
 E4B  H7   C2  C4  119.48  3.000
 E4B  C8   C2  C4  119.88  3.000
 E4B  C3   C8  O3  117.49  3.000
 E4B  O3   C8  C2  122.89  3.000
 E4B  C3   C8  C2  119.63  3.000
 E4B  H8   O3  C8  111.01  3.000
 E4B  H9   C3  C5  120.35  3.000
 E4B  H9   C3  C8  119.64  3.000
 E4B  C5   C3  C8  120.00  3.000
 E4B  H10  C5  C3  118.67  3.000
 E4B  H10  C5  C9  120.46  3.000
 E4B  C3   C5  C9  120.87  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
 E4B  CONST_01  C8   C3  C5  C9     0.00   0.0  0
 E4B  CONST_02  C8   C2  C4  C9     0.00   0.0  0
 E4B  CONST_03  C3   C5  C9  C4     0.00   0.0  0
 E4B  CONST_04  C3   C8  C2  C4     0.00   0.0  0
 E4B  CONST_05  C5   C9  C4  C2     0.00   0.0  0
 E4B  CONST_06  C5   C3  C8  C2     0.00   0.0  0
 E4B  CONST_07  C3   C5  C9  C7   180.00   0.0  0
 E4B  CONST_08  C2   C4  C9  C7   180.00   0.0  0
 E4B  CONST_09  O3   C8  C2  C4   180.00   0.0  0
 E4B  CONST_10  C5   C3  C8  O3   180.00   0.0  0
 E4B  CONST_11  H9   C3  C5  C9   180.00   0.0  0
 E4B  CONST_12  H7   C2  C4  C9   180.00   0.0  0
 E4B  CONST_13  H10  C5  C9  C4   180.00   0.0  0
 E4B  CONST_14  H6   C4  C2  C8   180.00   0.0  0
 E4B  Var_01    C5   C9  C7  O1    -2.91  30.0  2
 E4B  Var_02    C9   C7  O1  C6  -179.90  30.0  3
 E4B  Var_03    H1   C1  C6  O1   -60.93  30.0  3
 E4B  Var_04    H4   C6  O1  C7    54.08  30.0  1

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
 E4B  plan-1  C7   0.020
 E4B  plan-1  C9   0.020
 E4B  plan-1  C4   0.020
 E4B  plan-1  C2   0.020
 E4B  plan-1  C8   0.020
 E4B  plan-1  O3   0.020
 E4B  plan-1  C3   0.020
 E4B  plan-1  C5   0.020
 E4B  plan-1  H6   0.020
 E4B  plan-1  H7   0.020
 E4B  plan-1  H9   0.020
 E4B  plan-1  H10  0.020
 E4B  plan-2  O1   0.020
 E4B  plan-2  C7   0.020
 E4B  plan-2  O2   0.020
 E4B  plan-2  C9   0.020

