# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 12:04:52 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-amino-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C(O)=O)c1N
#
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
 3M0  3M0  '2-amino-3-methylbenzoic acid'  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3M0
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
 3M0  OAC  O  O      0  -0.605   2.2981  -1.3310  -0.0165
 3M0  CAH  C  C      0   0.431   2.0271  -0.1045  -0.0589
 3M0  OAD  O  OC    -1  -0.587   2.8710   0.8088  -0.1011
 3M0  CAK  C  CR6    0  -0.187   0.5626   0.3041  -0.0379
 3M0  CAG  C  CR16   0  -0.309   0.2580   1.6623   0.0572
 3M0  CAE  C  CR16   0  -0.271  -1.0437   2.1205   0.1341
 3M0  CAF  C  CR16   0  -0.316  -2.0822   1.1945   0.1121
 3M0  CAI  C  CR6    0   0.049  -1.8368  -0.1637   0.0047
 3M0  CAA  C  CH3    0  -0.746  -2.9700  -1.1477  -0.0378
 3M0  CAJ  C  CR6    0   0.226  -0.5021  -0.6262  -0.0761
 3M0  NAB  N  NH2    0  -0.868  -0.2714  -1.9689  -0.2427
 3M0  H2   H  HCR6   0   0.236   1.0770   2.3686   0.0797
 3M0  H3   H  HCR6   0   0.233  -1.2529   3.1795   0.2125
 3M0  H4   H  HCR6   0   0.236  -3.1093   1.5368   0.1763
 3M0  H5   H  HCH3   0   0.240  -2.9458  -1.7546  -0.9463
 3M0  H6   H  HCH3   0   0.236  -2.9478  -1.8425   0.8069
 3M0  H7   H  HCH3   0   0.249  -3.9319  -0.6380  -0.0073
 3M0  H8   H  HNH2   0   0.369  -0.9522  -2.6010   0.1436
 3M0  H9   H  HNH2   0   0.385   0.7006  -2.2150  -0.0830

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
 3M0  CAA  CAI  single    1.501  0.020  1.501
 3M0  CAF  CAI  aromatic  1.384  0.020  1.384
 3M0  CAF  CAE  aromatic  1.392  0.020  1.392
 3M0  CAI  CAJ  aromatic  1.415  0.020  1.415
 3M0  CAE  CAG  aromatic  1.382  0.020  1.382
 3M0  CAJ  NAB  single    1.372  0.020  1.372
 3M0  CAJ  CAK  aromatic  1.414  0.020  1.414
 3M0  CAG  CAK  aromatic  1.395  0.020  1.395
 3M0  CAK  CAH  single    1.521  0.020  1.521
 3M0  CAH  OAC  deloc     1.257  0.020  1.257
 3M0  CAH  OAD  deloc     1.244  0.020  1.244
 3M0  CAG  H2   single    0.930  0.020  1.080
 3M0  CAE  H3   single    0.930  0.020  1.080
 3M0  CAF  H4   single    0.930  0.020  1.080
 3M0  CAA  H5   single    0.970  0.020  1.090
 3M0  CAA  H6   single    0.970  0.020  1.090
 3M0  CAA  H7   single    0.970  0.020  1.090
 3M0  NAB  H8   single    0.890  0.020  1.040
 3M0  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
 3M0  CAK  CAH  OAD  117.16  3.000
 3M0  OAD  CAH  OAC  124.84  3.000
 3M0  CAK  CAH  OAC  118.00  3.000
 3M0  CAJ  CAK  CAG  118.55  3.000
 3M0  CAG  CAK  CAH  118.21  3.000
 3M0  CAJ  CAK  CAH  123.22  3.000
 3M0  H2   CAG  CAE  119.71  3.000
 3M0  H2   CAG  CAK  118.15  3.000
 3M0  CAE  CAG  CAK  122.14  3.000
 3M0  H3   CAE  CAF  120.54  3.000
 3M0  H3   CAE  CAG  120.69  3.000
 3M0  CAF  CAE  CAG  118.78  3.000
 3M0  H4   CAF  CAI  118.82  3.000
 3M0  H4   CAF  CAE  119.72  3.000
 3M0  CAI  CAF  CAE  121.46  3.000
 3M0  CAJ  CAI  CAA  119.74  3.000
 3M0  CAJ  CAI  CAF  119.50  3.000
 3M0  CAA  CAI  CAF  120.76  3.000
 3M0  H7   CAA  H6   107.07  3.000
 3M0  H7   CAA  H5   107.62  3.000
 3M0  H6   CAA  H5   106.78  3.000
 3M0  H7   CAA  CAI  111.05  3.000
 3M0  H6   CAA  CAI  112.28  3.000
 3M0  H5   CAA  CAI  111.77  3.000
 3M0  NAB  CAJ  CAI  119.03  3.000
 3M0  NAB  CAJ  CAK  121.35  3.000
 3M0  CAI  CAJ  CAK  119.57  3.000
 3M0  H9   NAB  H8   115.79  3.000
 3M0  H9   NAB  CAJ  112.27  3.000
 3M0  H8   NAB  CAJ  117.02  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
 3M0  CONST_01  CAF  CAI  CAJ  CAK    0.00   0.0  0
 3M0  CONST_02  CAF  CAE  CAG  CAK    0.00   0.0  0
 3M0  CONST_03  CAI  CAF  CAE  CAG    0.00   0.0  0
 3M0  CONST_04  CAI  CAJ  CAK  CAG    0.00   0.0  0
 3M0  CONST_05  CAJ  CAI  CAF  CAE    0.00   0.0  0
 3M0  CONST_06  CAJ  CAK  CAG  CAE    0.00   0.0  0
 3M0  CONST_07  CAI  CAJ  CAK  CAH  180.00   0.0  0
 3M0  CONST_08  CAE  CAG  CAK  CAH  180.00   0.0  0
 3M0  CONST_09  CAA  CAI  CAJ  CAK  180.00   0.0  0
 3M0  CONST_10  NAB  CAJ  CAK  CAG  180.00   0.0  0
 3M0  CONST_11  CAA  CAI  CAF  CAE  180.00   0.0  0
 3M0  CONST_12  NAB  CAJ  CAI  CAF  180.00   0.0  0
 3M0  CONST_13  H3   CAE  CAG  CAK  180.00   0.0  0
 3M0  CONST_14  H4   CAF  CAE  CAG  180.00   0.0  0
 3M0  CONST_15  H2   CAG  CAE  CAF  180.00   0.0  0
 3M0  Var_01    CAJ  CAK  CAH  OAC   -4.99  30.0  3
 3M0  Var_02    H5   CAA  CAI  CAF  122.06  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
 3M0  plan-1  CAH  0.020
 3M0  plan-1  CAK  0.020
 3M0  plan-1  CAG  0.020
 3M0  plan-1  CAE  0.020
 3M0  plan-1  CAF  0.020
 3M0  plan-1  CAI  0.020
 3M0  plan-1  CAA  0.020
 3M0  plan-1  CAJ  0.020
 3M0  plan-1  NAB  0.020
 3M0  plan-1  H2   0.020
 3M0  plan-1  H3   0.020
 3M0  plan-1  H4   0.020
 3M0  plan-2  CAJ  0.020
 3M0  plan-2  NAB  0.020
 3M0  plan-2  H8   0.020
 3M0  plan-2  H9   0.020
 3M0  plan-3  OAC  0.020
 3M0  plan-3  CAH  0.020
 3M0  plan-3  OAD  0.020
 3M0  plan-3  CAK  0.020

