# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:15:31 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-amino-5-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N)c(c1)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
 5M0  5M0  '2-amino-5-methylbenzoic acid'  ligand  19  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5M0
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
 5M0  OAC  O  O      0  -0.664  -2.7943   0.0535   0.0215
 5M0  CAH  C  C      0   0.445  -1.7830   0.7852  -0.1315
 5M0  OAD  O  OC    -1  -0.654  -1.8141   2.0173  -0.3029
 5M0  CAK  C  CR6    0  -0.123  -0.4151   0.1249  -0.0880
 5M0  CAG  C  CR16   0  -0.320   0.7145   0.9476  -0.0799
 5M0  CAI  C  CR6    0   0.089   2.0123   0.4705   0.0080
 5M0  CAA  C  CH3    0  -0.708   3.1972   1.3945   0.0158
 5M0  CAE  C  CR16   0  -0.322   2.1750  -0.9139   0.0916
 5M0  CAF  C  CR16   0  -0.381   1.0879  -1.7621   0.0732
 5M0  CAJ  C  CR6    0   0.233  -0.2269  -1.2726  -0.0217
 5M0  NAB  N  NH2    0  -0.785  -1.2679  -2.1651  -0.1000
 5M0  H2   H  HCR6   0   0.215   0.5519   2.0173  -0.1364
 5M0  H3   H  HCH3   0   0.255   3.8220   1.2469   0.8988
 5M0  H4   H  HCH3   0   0.234   3.8386   1.2408  -0.8547
 5M0  H5   H  HCH3   0   0.244   2.8835   2.4382   0.0087
 5M0  H6   H  HCR6   0   0.219   3.1711  -1.3365   0.1708
 5M0  H7   H  HCR6   0   0.247   1.2428  -2.8342   0.1282
 5M0  H8   H  HNH2   0   0.375  -1.1154  -3.0628   0.3293
 5M0  H9   H  HNH2   0   0.402  -2.1692  -1.7378   0.0734

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
 5M0  CAF  CAE  aromatic  1.379  0.020  1.379
 5M0  CAF  CAJ  aromatic  1.406  0.020  1.406
 5M0  NAB  CAJ  single    1.373  0.020  1.373
 5M0  CAE  CAI  aromatic  1.396  0.020  1.396
 5M0  CAJ  CAK  aromatic  1.412  0.020  1.412
 5M0  CAI  CAA  single    1.503  0.020  1.503
 5M0  CAI  CAG  aromatic  1.385  0.020  1.385
 5M0  CAK  CAG  aromatic  1.397  0.020  1.397
 5M0  CAK  CAH  single    1.520  0.020  1.520
 5M0  OAC  CAH  deloc     1.258  0.020  1.258
 5M0  CAH  OAD  deloc     1.244  0.020  1.244
 5M0  CAG  H2   single    0.930  0.020  1.080
 5M0  CAA  H3   single    0.970  0.020  1.090
 5M0  CAA  H4   single    0.970  0.020  1.090
 5M0  CAA  H5   single    0.970  0.020  1.090
 5M0  CAE  H6   single    0.930  0.020  1.080
 5M0  CAF  H7   single    0.930  0.020  1.080
 5M0  NAB  H8   single    0.890  0.020  1.040
 5M0  NAB  H9   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
 5M0  CAK  CAH  OAD  117.17  3.000
 5M0  OAD  CAH  OAC  124.94  3.000
 5M0  CAK  CAH  OAC  117.88  3.000
 5M0  CAJ  CAK  CAG  118.34  3.000
 5M0  CAG  CAK  CAH  118.16  3.000
 5M0  CAJ  CAK  CAH  123.47  3.000
 5M0  H2   CAG  CAI  118.93  3.000
 5M0  H2   CAG  CAK  117.36  3.000
 5M0  CAI  CAG  CAK  123.70  3.000
 5M0  CAE  CAI  CAA  121.16  3.000
 5M0  CAA  CAI  CAG  121.82  3.000
 5M0  CAE  CAI  CAG  117.02  3.000
 5M0  H5   CAA  H4   107.37  3.000
 5M0  H5   CAA  H3   107.42  3.000
 5M0  H4   CAA  H3   106.83  3.000
 5M0  H5   CAA  CAI  111.22  3.000
 5M0  H4   CAA  CAI  111.87  3.000
 5M0  H3   CAA  CAI  111.86  3.000
 5M0  H6   CAE  CAF  119.02  3.000
 5M0  H6   CAE  CAI  119.84  3.000
 5M0  CAF  CAE  CAI  121.14  3.000
 5M0  H7   CAF  CAJ  118.75  3.000
 5M0  H7   CAF  CAE  119.65  3.000
 5M0  CAJ  CAF  CAE  121.60  3.000
 5M0  NAB  CAJ  CAF  119.11  3.000
 5M0  NAB  CAJ  CAK  122.65  3.000
 5M0  CAF  CAJ  CAK  118.19  3.000
 5M0  H9   NAB  H8   115.99  3.000
 5M0  H9   NAB  CAJ  113.01  3.000
 5M0  H8   NAB  CAJ  116.12  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
 5M0  CONST_01  CAE  CAF  CAJ  CAK    0.00   0.0  0
 5M0  CONST_02  CAE  CAI  CAG  CAK    0.00   0.0  0
 5M0  CONST_03  CAF  CAE  CAI  CAG    0.00   0.0  0
 5M0  CONST_04  CAF  CAJ  CAK  CAG    0.00   0.0  0
 5M0  CONST_05  CAJ  CAF  CAE  CAI    0.00   0.0  0
 5M0  CONST_06  CAJ  CAK  CAG  CAI    0.00   0.0  0
 5M0  CONST_07  CAF  CAJ  CAK  CAH  180.00   0.0  0
 5M0  CONST_08  CAI  CAG  CAK  CAH  180.00   0.0  0
 5M0  CONST_09  CAA  CAI  CAG  CAK  180.00   0.0  0
 5M0  CONST_10  NAB  CAJ  CAK  CAG  180.00   0.0  0
 5M0  CONST_11  CAF  CAE  CAI  CAA  180.00   0.0  0
 5M0  CONST_12  NAB  CAJ  CAF  CAE  180.00   0.0  0
 5M0  CONST_13  H7   CAF  CAJ  CAK  180.00   0.0  0
 5M0  CONST_14  H6   CAE  CAI  CAG  180.00   0.0  0
 5M0  CONST_15  H2   CAG  CAI  CAE  180.00   0.0  0
 5M0  Var_01    CAJ  CAK  CAH  OAC    6.64  30.0  3
 5M0  Var_02    H3   CAA  CAI  CAG  123.71  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
 5M0  plan-1  CAH  0.020
 5M0  plan-1  CAK  0.020
 5M0  plan-1  CAG  0.020
 5M0  plan-1  CAI  0.020
 5M0  plan-1  CAA  0.020
 5M0  plan-1  CAE  0.020
 5M0  plan-1  CAF  0.020
 5M0  plan-1  CAJ  0.020
 5M0  plan-1  NAB  0.020
 5M0  plan-1  H2   0.020
 5M0  plan-1  H6   0.020
 5M0  plan-1  H7   0.020
 5M0  plan-2  CAJ  0.020
 5M0  plan-2  NAB  0.020
 5M0  plan-2  H8   0.020
 5M0  plan-2  H9   0.020
 5M0  plan-3  OAC  0.020
 5M0  plan-3  CAH  0.020
 5M0  plan-3  OAD  0.020
 5M0  plan-3  CAK  0.020

