# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.20.1-4487-
#   - file written: Tue Aug 13 09:35:54 2024
#
#   Ligand name: 4-hydroxybenzoic acid
#   Random seed: 3628800
#   SMILES string: OC(=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
PHB        PHB '4-hydroxybenzoic acid    ' ligand 15 10 .
#
data_comp_PHB
#
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
PHB        C1'     C   C      0    .       1.4060   -0.0011    2.2340
PHB        O1'     O   O      0    .       2.3769   -0.7848    2.4025
PHB        O2'     O   OC    -1    .       1.0909    0.8146    3.1398
PHB         C1     C   CR6    0    .       0.6154   -0.0346    0.9279
PHB         C2     C   CR16   0    .      -0.5240   -0.8163    0.8278
PHB         C3     C   CR16   0    .      -1.2500   -0.8346   -0.3519
PHB         C4     C   CR6    0    .      -0.8366   -0.0713   -1.4316
PHB         C5     C   CR16   0    .       0.3028    0.7103   -1.3315
PHB         C6     C   CR16   0    .       1.0288    0.7287   -0.1517
PHB         O4     O   OH1    0    .      -1.5595   -0.1051   -2.6308
PHB         H2     H   HCR6   0    .      -0.8473   -1.4132    1.6721
PHB         H3     H   HCR6   0    .      -2.1517   -1.4307   -0.4237
PHB         H5     H   HCR6   0    .       0.6261    1.3072   -2.1758
PHB         H6     H   HCR6   0    .       1.9198    1.3399   -0.0735
PHB         HO4    H   HOH1   0    .      -2.1976    0.5911   -2.6335
#
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
PHB  C1'     O1'    deloc         1.259 0.020     1.259
PHB  C1'     O2'    deloc         1.259 0.020     1.259
PHB  C1'      C1    single        1.527 0.020     1.527
PHB   C1      C2    aromatic      1.385 0.020     1.385
PHB   C1      C6    aromatic      1.385 0.020     1.385
PHB   C2      C3    aromatic      1.385 0.020     1.385
PHB   C2      H2    single        0.930 0.020     1.080
PHB   C3      C4    aromatic      1.385 0.020     1.385
PHB   C3      H3    single        0.930 0.020     1.080
PHB   C4      C5    aromatic      1.385 0.020     1.385
PHB   C4      O4    single        1.401 0.020     1.401
PHB   C5      C6    aromatic      1.385 0.020     1.385
PHB   C5      H5    single        0.930 0.020     1.080
PHB   C6      H6    single        0.930 0.020     1.080
PHB   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
PHB   C1     C1'     O2'          120.00 3.000
PHB   C1     C1'     O1'          120.00 3.000
PHB  O2'     C1'     O1'          120.00 3.000
PHB   C6      C1      C2          120.00 3.000
PHB   C6      C1     C1'          120.00 3.000
PHB   C2      C1     C1'          120.00 3.000
PHB   H2      C2      C3          120.00 3.000
PHB   H2      C2      C1          120.00 3.000
PHB   C3      C2      C1          120.00 3.000
PHB   H3      C3      C4          120.00 3.000
PHB   H3      C3      C2          120.00 3.000
PHB   C4      C3      C2          120.00 3.000
PHB   O4      C4      C5          120.00 3.000
PHB   O4      C4      C3          120.00 3.000
PHB   C5      C4      C3          120.00 3.000
PHB   H5      C5      C6          120.00 3.000
PHB   H5      C5      C4          120.00 3.000
PHB   C6      C5      C4          120.00 3.000
PHB   H6      C6      C5          120.00 3.000
PHB   H6      C6      C1          120.00 3.000
PHB   C5      C6      C1          120.00 3.000
PHB   HO4     O4      C4          109.47 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
PHB CONST_01       C4      C3      C2      C1            0.00   0.0 0
PHB CONST_02       C4      C5      C6      C1           -0.00   0.0 0
PHB CONST_03       C5      C6      C1      C2            0.00   0.0 0
PHB CONST_04       C5      C4      C3      C2           -0.00   0.0 0
PHB CONST_05       C6      C1      C2      C3           -0.00   0.0 0
PHB CONST_06       C6      C5      C4      C3            0.00   0.0 0
PHB CONST_07       C3      C2      C1      C1'         179.25   0.0 0
PHB CONST_08       C5      C6      C1      C1'        -179.25   0.0 0
PHB CONST_09       O4      C4      C3      C2          179.06   0.0 0
PHB CONST_10       O4      C4      C5      C6         -179.06   0.0 0
PHB CONST_11       H3      C3      C2      C1         -178.80   0.0 0
PHB CONST_12       H5      C5      C6      C1          180.00   0.0 0
PHB CONST_13       H6      C6      C1      C2          180.00   0.0 0
PHB CONST_14       H2      C2      C3      C4          180.00   0.0 0
PHB Var_01         C2      C1      C1'     O1'          93.27  30.0 2
#
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
PHB plan-1    C1' 0.020
PHB plan-1     C1 0.020
PHB plan-1     C2 0.020
PHB plan-1     C3 0.020
PHB plan-1     C4 0.020
PHB plan-1     C5 0.020
PHB plan-1     C6 0.020
PHB plan-1     O4 0.020
PHB plan-1     H2 0.020
PHB plan-1     H3 0.020
PHB plan-1     H5 0.020
PHB plan-1     H6 0.020
PHB plan-2    C1' 0.020
PHB plan-2    O1' 0.020
PHB plan-2    O2' 0.020
PHB plan-2     C1 0.020
