# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 19:17:15 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  17  10  .  2021-08-20  2021-08-20  
;
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   0.516  -0.0963   0.0228  -2.1032
 PAB  O1'   O  O     0  -0.459  -1.1286  -0.0008  -2.7379
 PAB  O2'   O  OH1   0  -0.603   1.0988   0.0444  -2.6896
 PAB  C1    C  CR6   0  -0.116  -0.0245   0.0295  -0.6363
 PAB  C2    C  CR16  0  -0.249  -1.2126   0.0078   0.0999
 PAB  C3    C  CR16  0  -0.319  -1.2017   0.0080   1.4768
 PAB  C4    C  CR6   0   0.341   0.0142   0.0300   2.1823
 PAB  C5    C  CR16  0  -0.318   1.2092   0.0516   1.4428
 PAB  C6    C  CR16  0  -0.253   1.1854   0.0514   0.0649
 PAB  N4    N  NH2   0  -0.853   0.0331   0.0694   3.5407
 PAB  HO2'  H  HOH1  0   0.482   0.9865   0.0377  -3.6509
 PAB  H2    H  HCR6  0   0.259  -2.1637  -0.0123  -0.4163
 PAB  H3    H  HCR6  0   0.263  -2.1362  -0.0119   2.0245
 PAB  H5    H  HCR6  0   0.263   2.1587   0.0672   1.9641
 PAB  H6    H  HCR6  0   0.262   2.1282   0.0662  -0.4654
 PAB  HN41  H  HNH2  0   0.392   0.8881  -0.1753   4.0114
 PAB  HN42  H  HNH2  0   0.392  -0.8006  -0.2001   4.0352

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'   double    1.212  0.020  1.212
 PAB  C1'  O2'   single    1.331  0.020  1.331
 PAB  C1'  C1    single    1.469  0.020  1.469
 PAB  O2'  HO2'  single    0.850  0.020  0.980
 PAB  C1   C2    aromatic  1.398  0.020  1.398
 PAB  C1   C6    aromatic  1.399  0.020  1.399
 PAB  C2   C3    aromatic  1.377  0.020  1.377
 PAB  C2   H2    single    0.930  0.020  1.080
 PAB  C3   C4    aromatic  1.406  0.020  1.406
 PAB  C3   H3    single    0.930  0.020  1.080
 PAB  C4   C5    aromatic  1.405  0.020  1.405
 PAB  C4   N4    single    1.359  0.020  1.359
 PAB  C5   C6    aromatic  1.378  0.020  1.378
 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'   113.33  3.000
 PAB  C1    C1'  O1'   124.38  3.000
 PAB  O2'   C1'  O1'   122.29  3.000
 PAB  HO2'  O2'  C1'   109.46  3.000
 PAB  C6    C1   C2    118.13  3.000
 PAB  C6    C1   C1'   122.89  3.000
 PAB  C2    C1   C1'   118.98  3.000
 PAB  H2    C2   C3    118.94  3.000
 PAB  H2    C2   C1    119.73  3.000
 PAB  C3    C2   C1    121.33  3.000
 PAB  H3    C3   C4    119.52  3.000
 PAB  H3    C3   C2    119.91  3.000
 PAB  C4    C3   C2    120.57  3.000
 PAB  N4    C4   C5    120.91  3.000
 PAB  N4    C4   C3    120.93  3.000
 PAB  C5    C4   C3    118.14  3.000
 PAB  H5    C5   C6    119.75  3.000
 PAB  H5    C5   C4    119.49  3.000
 PAB  C6    C5   C4    120.76  3.000
 PAB  H6    C6   C5    118.36  3.000
 PAB  H6    C6   C1    120.56  3.000
 PAB  C5    C6   C1    121.08  3.000
 PAB  HN42  N4   HN41  114.14  3.000
 PAB  HN42  N4   C4    118.16  3.000
 PAB  HN41  N4   C4    118.19  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  CONST_17  HO2'  O2'  C1'  C1   180.00   0.0  0
 PAB  Var_01    C2    C1   C1'  O1'   -0.01  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
 PAB  plan-3  HO2'  0.020

