# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:43:11 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 4-aminobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)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
 PAB  PAB  '4-aminobenzoic acid      '  ligand  16  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PAB
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
 PAB  C1'   C  C      0   0.385  -0.0562  -0.0491  -2.1508
 PAB  O1'   O  O      0  -0.604  -1.1799  -0.0484  -2.6946
 PAB  O2'   O  OC    -1  -0.604   1.0464  -0.0837  -2.7351
 PAB  C1    C  CR6    0  -0.127  -0.0276  -0.0057  -0.6364
 PAB  C2    C  CR16   0  -0.284  -1.2037   0.0200   0.1114
 PAB  C3    C  CR16   0  -0.317  -1.1875   0.0519   1.4953
 PAB  C4    C  CR6    0   0.294   0.0262   0.0598   2.1946
 PAB  C5    C  CR16   0  -0.317   1.2123   0.0348   1.4503
 PAB  C6    C  CR16   0  -0.285   1.1761   0.0036   0.0667
 PAB  N4    N  NH2    0  -0.859   0.0523   0.1422   3.5703
 PAB  H2    H  HCR6   0   0.236  -2.1567   0.0115  -0.4024
 PAB  H3    H  HCR6   0   0.246  -2.1209   0.0692   2.0474
 PAB  H5    H  HCR6   0   0.246   2.1661   0.0391   1.9665
 PAB  H6    H  HCR6   0   0.236   2.1088  -0.0169  -0.4829
 PAB  HN41  H  HNH2   0   0.377   0.8931  -0.1921   4.0135
 PAB  HN42  H  HNH2   0   0.377  -0.7740  -0.1849   4.0449

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
 PAB  C1'  O1'   deloc     1.248  0.020  1.248
 PAB  C1'  O2'   deloc     1.248  0.020  1.248
 PAB  C1'  C1    single    1.515  0.020  1.515
 PAB  C1   C2    aromatic  1.394  0.020  1.394
 PAB  C1   C6    aromatic  1.394  0.020  1.394
 PAB  C2   C3    aromatic  1.384  0.020  1.384
 PAB  C2   H2    single    0.930  0.020  1.080
 PAB  C3   C4    aromatic  1.401  0.020  1.401
 PAB  C3   H3    single    0.930  0.020  1.080
 PAB  C4   C5    aromatic  1.401  0.020  1.401
 PAB  C4   N4    single    1.378  0.020  1.378
 PAB  C5   C6    aromatic  1.384  0.020  1.384
 PAB  C5   H5    single    0.930  0.020  1.080
 PAB  C6   H6    single    0.930  0.020  1.080
 PAB  N4   HN41  single    0.890  0.020  1.040
 PAB  N4   HN42  single    0.890  0.020  1.040

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
 PAB  C1    C1'  O2'   116.87  3.000
 PAB  C1    C1'  O1'   116.89  3.000
 PAB  O2'   C1'  O1'   126.24  3.000
 PAB  C6    C1   C2    117.25  3.000
 PAB  C6    C1   C1'   121.37  3.000
 PAB  C2    C1   C1'   121.38  3.000
 PAB  H2    C2   C3    119.00  3.000
 PAB  H2    C2   C1    119.20  3.000
 PAB  C3    C2   C1    121.80  3.000
 PAB  H3    C3   C4    119.43  3.000
 PAB  H3    C3   C2    119.95  3.000
 PAB  C4    C3   C2    120.62  3.000
 PAB  N4    C4   C5    121.03  3.000
 PAB  N4    C4   C3    121.00  3.000
 PAB  C5    C4   C3    117.93  3.000
 PAB  H5    C5   C6    119.92  3.000
 PAB  H5    C5   C4    119.46  3.000
 PAB  C6    C5   C4    120.62  3.000
 PAB  H6    C6   C5    119.02  3.000
 PAB  H6    C6   C1    119.19  3.000
 PAB  C5    C6   C1    121.79  3.000
 PAB  HN42  N4   HN41  111.69  3.000
 PAB  HN42  N4   C4    115.80  3.000
 PAB  HN41  N4   C4    115.78  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
 PAB  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 PAB  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 PAB  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 PAB  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 PAB  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 PAB  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 PAB  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 PAB  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 PAB  CONST_09  N4  C4  C3   C2   180.00   0.0  0
 PAB  CONST_10  N4  C4  C5   C6   180.00   0.0  0
 PAB  CONST_11  H3  C3  C2   C1   180.00   0.0  0
 PAB  CONST_12  H5  C5  C6   C1   180.00   0.0  0
 PAB  CONST_13  H6  C6  C1   C2   180.00   0.0  0
 PAB  CONST_14  H2  C2  C3   C4   180.00   0.0  0
 PAB  Var_01    C2  C1  C1'  O1'    0.63  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
 PAB  plan-1  C1'   0.020
 PAB  plan-1  C1    0.020
 PAB  plan-1  C2    0.020
 PAB  plan-1  C3    0.020
 PAB  plan-1  C4    0.020
 PAB  plan-1  C5    0.020
 PAB  plan-1  C6    0.020
 PAB  plan-1  N4    0.020
 PAB  plan-1  H2    0.020
 PAB  plan-1  H3    0.020
 PAB  plan-1  H5    0.020
 PAB  plan-1  H6    0.020
 PAB  plan-2  C4    0.020
 PAB  plan-2  N4    0.020
 PAB  plan-2  HN41  0.020
 PAB  plan-2  HN42  0.020
 PAB  plan-3  C1'   0.020
 PAB  plan-3  O1'   0.020
 PAB  plan-3  O2'   0.020
 PAB  plan-3  C1    0.020

