# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:46:45 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-aminobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1C(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
 BE2  BE2  '2-aminobenzoic acid      '  L-peptide  17  10  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BE2
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
 BE2  C     C  C     0   0.555  -0.2205   0.0088  -1.6763
 BE2  O1    O  O     0  -0.472   0.7805   0.0088  -2.3678
 BE2  O2    O  OH1   0  -0.599  -1.4346   0.0072  -2.2197
 BE2  C1    C  CR6   0  -0.180  -0.2320   0.0106  -0.2096
 BE2  C2    C  CR6   0   0.370   0.9839   0.0332   0.5231
 BE2  C3    C  CR16  0  -0.340   0.9000   0.0337   1.9335
 BE2  N2    N  NH2   0  -0.868   2.2023   0.0578  -0.0489
 BE2  C4    C  CR16  0  -0.239  -0.3112   0.0111   2.5801
 BE2  C5    C  CR16  0  -0.284  -1.5096  -0.0132   1.8605
 BE2  C6    C  CR16  0  -0.266  -1.4524  -0.0126   0.4861
 BE2  HO2   H  HOH1  0   0.484  -1.3521   0.0025  -3.1842
 BE2  H3    H  HCR6  0   0.263   1.8185   0.0524   2.5075
 BE2  HN21  H  HNH2  0   0.396   3.0266   0.0628   0.5247
 BE2  HN22  H  HNH2  0   0.405   2.3070   0.0423  -1.0473
 BE2  H4    H  HCR6  0   0.261  -0.3300   0.0125   3.6627
 BE2  H5    H  HCR6  0   0.252  -2.4620  -0.0343   2.3716
 BE2  H6    H  HCR6  0   0.263  -2.3772  -0.0321  -0.0739

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
 BE2  C   O1    double    1.217  0.020  1.217
 BE2  C   O2    single    1.330  0.020  1.330
 BE2  C   C1    single    1.467  0.020  1.467
 BE2  O2  HO2   single    0.850  0.020  0.980
 BE2  C1  C2    aromatic  1.420  0.020  1.420
 BE2  C1  C6    aromatic  1.405  0.020  1.405
 BE2  C2  C3    aromatic  1.413  0.020  1.413
 BE2  C2  N2    single    1.346  0.020  1.346
 BE2  C3  C4    aromatic  1.373  0.020  1.373
 BE2  C3  H3    single    0.930  0.020  1.080
 BE2  N2  HN21  single    0.860  0.020  1.020
 BE2  N2  HN22  single    0.860  0.020  1.020
 BE2  C4  C5    aromatic  1.398  0.020  1.398
 BE2  C4  H4    single    0.930  0.020  1.080
 BE2  C5  C6    aromatic  1.376  0.020  1.376
 BE2  C5  H5    single    0.930  0.020  1.080
 BE2  C6  H6    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
 BE2  C1    C   O2    113.67  3.000
 BE2  C1    C   O1    125.09  3.000
 BE2  O2    C   O1    121.25  3.000
 BE2  HO2   O2  C     109.23  3.000
 BE2  C6    C1  C2    119.25  3.000
 BE2  C6    C1  C     120.13  3.000
 BE2  C2    C1  C     120.62  3.000
 BE2  N2    C2  C3    118.55  3.000
 BE2  N2    C2  C1    123.78  3.000
 BE2  C3    C2  C1    117.67  3.000
 BE2  H3    C3  C4    119.91  3.000
 BE2  H3    C3  C2    118.60  3.000
 BE2  C4    C3  C2    121.49  3.000
 BE2  HN22  N2  HN21  118.85  3.000
 BE2  HN22  N2  C2    121.11  3.000
 BE2  HN21  N2  C2    120.02  3.000
 BE2  H4    C4  C5    119.99  3.000
 BE2  H4    C4  C3    119.08  3.000
 BE2  C5    C4  C3    120.93  3.000
 BE2  H5    C5  C6    120.60  3.000
 BE2  H5    C5  C4    120.80  3.000
 BE2  C6    C5  C4    118.60  3.000
 BE2  H6    C6  C5    118.81  3.000
 BE2  H6    C6  C1    119.12  3.000
 BE2  C5    C6  C1    122.07  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
 BE2  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 BE2  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 BE2  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 BE2  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 BE2  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 BE2  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 BE2  CONST_07  C3    C2  C1  C   180.00   0.0  0
 BE2  CONST_08  C5    C6  C1  C   180.00   0.0  0
 BE2  CONST_09  C6    C1  C2  N2  180.00   0.0  0
 BE2  CONST_10  C4    C3  C2  N2  180.00   0.0  0
 BE2  CONST_11  H3    C3  C2  C1  180.00   0.0  0
 BE2  CONST_12  H5    C5  C6  C1  180.00   0.0  0
 BE2  CONST_13  H6    C6  C1  C2  180.00   0.0  0
 BE2  CONST_14  H4    C4  C3  C2  180.00   0.0  0
 BE2  CONST_15  HN21  N2  C2  C1  180.00   0.0  0
 BE2  CONST_16  HN22  N2  C2  C1    0.00   0.0  0
 BE2  CONST_17  HO2   O2  C   C1  180.00   0.0  0
 BE2  Var_01    C2    C1  C   O1    0.96  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
 BE2  plan-1  C     0.020
 BE2  plan-1  C1    0.020
 BE2  plan-1  C2    0.020
 BE2  plan-1  C3    0.020
 BE2  plan-1  N2    0.020
 BE2  plan-1  C4    0.020
 BE2  plan-1  C5    0.020
 BE2  plan-1  C6    0.020
 BE2  plan-1  H3    0.020
 BE2  plan-1  H4    0.020
 BE2  plan-1  H5    0.020
 BE2  plan-1  H6    0.020
 BE2  plan-2  C2    0.020
 BE2  plan-2  N2    0.020
 BE2  plan-2  HN21  0.020
 BE2  plan-2  HN22  0.020
 BE2  plan-3  C     0.020
 BE2  plan-3  O1    0.020
 BE2  plan-3  O2    0.020
 BE2  plan-3  C1    0.020
 BE2  plan-3  HO2   0.020

