# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:46:23 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-amino-4-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(c(N)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
 4M0  4M0  '2-amino-4-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 PERFECT
;

data_comp_4M0
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
 4M0  OAC  O  O      0  -0.606   2.7567  -0.6971   0.1076
 4M0  CAH  C  C      0   0.425   2.0889   0.3606  -0.0114
 4M0  OAD  O  OC    -1  -0.589   2.5730   1.5053  -0.0838
 4M0  CAK  C  CR6    0  -0.206   0.5774   0.2415  -0.0519
 4M0  CAF  C  CR16   0  -0.277  -0.1893   1.4064  -0.0119
 4M0  CAE  C  CR16   0  -0.327  -1.5717   1.3952   0.0052
 4M0  CAI  C  CR6    0   0.099  -2.2509   0.1742  -0.0202
 4M0  CAA  C  CH3    0  -0.726  -3.7517   0.1330  -0.0206
 4M0  CAG  C  CR16   0  -0.384  -1.5118  -0.9946  -0.0677
 4M0  CAJ  C  CR6    0   0.294  -0.1054  -0.9960  -0.0911
 4M0  NAB  N  NH2    0  -0.871   0.5571  -2.1900  -0.1985
 4M0  H2   H  HCR6   0   0.234   0.3330   2.3541   0.0180
 4M0  H3   H  HCR6   0   0.227  -2.1264   2.3254   0.0458
 4M0  H4   H  HCH3   0   0.244  -4.1492   0.3780  -1.0080
 4M0  H5   H  HCH3   0   0.240  -4.1297  -0.8526   0.2487
 4M0  H6   H  HCH3   0   0.240  -4.1699   0.8579   0.6784
 4M0  H7   H  HCR6   0   0.235  -2.0299  -1.9487  -0.0903
 4M0  H8   H  HNH2   0   0.366   0.0729  -3.0064   0.1353
 4M0  H9   H  HNH2   0   0.381   1.5422  -2.1222   0.0259

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
 4M0  CAA  CAI  single    1.501  0.020  1.501
 4M0  CAG  CAI  aromatic  1.384  0.020  1.384
 4M0  CAG  CAJ  aromatic  1.407  0.020  1.407
 4M0  CAI  CAE  aromatic  1.397  0.020  1.397
 4M0  NAB  CAJ  single    1.370  0.020  1.370
 4M0  CAJ  CAK  aromatic  1.414  0.020  1.414
 4M0  CAE  CAF  aromatic  1.383  0.020  1.383
 4M0  CAK  CAF  aromatic  1.395  0.020  1.395
 4M0  CAK  CAH  single    1.517  0.020  1.517
 4M0  OAC  CAH  deloc     1.257  0.020  1.257
 4M0  CAH  OAD  deloc     1.245  0.020  1.245
 4M0  CAF  H2   single    0.930  0.020  1.080
 4M0  CAE  H3   single    0.930  0.020  1.080
 4M0  CAA  H4   single    0.970  0.020  1.090
 4M0  CAA  H5   single    0.970  0.020  1.090
 4M0  CAA  H6   single    0.970  0.020  1.090
 4M0  CAG  H7   single    0.930  0.020  1.080
 4M0  NAB  H8   single    0.890  0.020  1.040
 4M0  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
 4M0  CAK  CAH  OAD  117.27  3.000
 4M0  OAD  CAH  OAC  124.95  3.000
 4M0  CAK  CAH  OAC  117.78  3.000
 4M0  CAJ  CAK  CAF  117.78  3.000
 4M0  CAF  CAK  CAH  118.77  3.000
 4M0  CAJ  CAK  CAH  123.42  3.000
 4M0  H2   CAF  CAE  119.29  3.000
 4M0  H2   CAF  CAK  117.81  3.000
 4M0  CAE  CAF  CAK  122.89  3.000
 4M0  H3   CAE  CAI  120.12  3.000
 4M0  H3   CAE  CAF  120.34  3.000
 4M0  CAI  CAE  CAF  119.53  3.000
 4M0  CAG  CAI  CAA  120.71  3.000
 4M0  CAG  CAI  CAE  118.62  3.000
 4M0  CAA  CAI  CAE  120.66  3.000
 4M0  H6   CAA  H5   108.05  3.000
 4M0  H6   CAA  H4   106.90  3.000
 4M0  H5   CAA  H4   107.46  3.000
 4M0  H6   CAA  CAI  111.41  3.000
 4M0  H5   CAA  CAI  111.82  3.000
 4M0  H4   CAA  CAI  110.97  3.000
 4M0  H7   CAG  CAJ  118.42  3.000
 4M0  H7   CAG  CAI  119.21  3.000
 4M0  CAJ  CAG  CAI  122.37  3.000
 4M0  NAB  CAJ  CAG  119.06  3.000
 4M0  NAB  CAJ  CAK  122.11  3.000
 4M0  CAG  CAJ  CAK  118.79  3.000
 4M0  H9   NAB  H8   116.68  3.000
 4M0  H9   NAB  CAJ  113.25  3.000
 4M0  H8   NAB  CAJ  116.65  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
 4M0  CONST_01  CAI  CAG  CAJ  CAK    0.00   0.0  0
 4M0  CONST_02  CAI  CAE  CAF  CAK    0.00   0.0  0
 4M0  CONST_03  CAG  CAI  CAE  CAF    0.00   0.0  0
 4M0  CONST_04  CAG  CAJ  CAK  CAF    0.00   0.0  0
 4M0  CONST_05  CAJ  CAG  CAI  CAE    0.00   0.0  0
 4M0  CONST_06  CAJ  CAK  CAF  CAE    0.00   0.0  0
 4M0  CONST_07  CAG  CAJ  CAK  CAH  180.00   0.0  0
 4M0  CONST_08  CAE  CAF  CAK  CAH  180.00   0.0  0
 4M0  CONST_09  CAA  CAI  CAE  CAF  180.00   0.0  0
 4M0  CONST_10  NAB  CAJ  CAK  CAF  180.00   0.0  0
 4M0  CONST_11  NAB  CAJ  CAG  CAI  180.00   0.0  0
 4M0  CONST_12  CAJ  CAG  CAI  CAA  180.00   0.0  0
 4M0  CONST_13  H7   CAG  CAJ  CAK  180.00   0.0  0
 4M0  CONST_14  H3   CAE  CAF  CAK  180.00   0.0  0
 4M0  CONST_15  H2   CAF  CAE  CAI  180.00   0.0  0
 4M0  Var_01    CAJ  CAK  CAH  OAC   -6.23  30.0  2
 4M0  Var_02    H4   CAA  CAI  CAE   76.67  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
 4M0  plan-1  CAH  0.020
 4M0  plan-1  CAK  0.020
 4M0  plan-1  CAF  0.020
 4M0  plan-1  CAE  0.020
 4M0  plan-1  CAI  0.020
 4M0  plan-1  CAA  0.020
 4M0  plan-1  CAG  0.020
 4M0  plan-1  CAJ  0.020
 4M0  plan-1  NAB  0.020
 4M0  plan-1  H2   0.020
 4M0  plan-1  H3   0.020
 4M0  plan-1  H7   0.020
 4M0  plan-2  CAJ  0.020
 4M0  plan-2  NAB  0.020
 4M0  plan-2  H8   0.020
 4M0  plan-2  H9   0.020
 4M0  plan-3  OAC  0.020
 4M0  plan-3  CAH  0.020
 4M0  plan-3  OAD  0.020
 4M0  plan-3  CAK  0.020

