# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:35:14 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-amino-6-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(N)c1C(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
 6M1  6M1  '2-amino-6-methylbenzoic acid'  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6M1
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
 6M1  OAC  O  O      0  -0.607   2.2242  -0.8539   0.7287
 6M1  CAH  C  C      0   0.376   1.6934  -0.0314  -0.0546
 6M1  OAD  O  OC    -1  -0.580   2.2971   0.7297  -0.8290
 6M1  CAK  C  CR6    0  -0.168   0.1724   0.0224  -0.0572
 6M1  CAI  C  CR6    0   0.073  -0.5131   1.2452  -0.0504
 6M1  CAA  C  CH3    0  -0.712   0.2046   2.5685  -0.0194
 6M1  CAF  C  CR16   0  -0.344  -1.9078   1.2610  -0.0513
 6M1  CAE  C  CR16   0  -0.248  -2.6245   0.0741  -0.0831
 6M1  CAG  C  CR16   0  -0.346  -1.9620  -1.1384  -0.0926
 6M1  CAJ  C  CR6    0   0.274  -0.5629  -1.1832  -0.0607
 6M1  NAB  N  NH2    0  -0.868   0.0756  -2.4082  -0.1046
 6M1  H2   H  HCH3   0   0.240   0.6991   2.7791  -0.9666
 6M1  H3   H  HCH3   0   0.226  -0.5022   3.3746   0.1778
 6M1  H4   H  HCH3   0   0.230   0.9736   2.6051   0.7522
 6M1  H5   H  HCR6   0   0.230  -2.4320   2.2087  -0.0253
 6M1  H6   H  HCR6   0   0.242  -3.7073   0.0933  -0.0909
 6M1  H7   H  HCR6   0   0.243  -2.5245  -2.0652  -0.1092
 6M1  H8   H  HNH2   0   0.364  -0.4899  -3.1865   0.1947
 6M1  H9   H  HNH2   0   0.374   0.9866  -2.3938   0.3324

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
 6M1  CAE  CAF  aromatic  1.387  0.020  1.387
 6M1  CAE  CAG  aromatic  1.382  0.020  1.382
 6M1  CAF  CAI  aromatic  1.395  0.020  1.395
 6M1  CAG  CAJ  aromatic  1.400  0.020  1.400
 6M1  CAI  CAA  single    1.506  0.020  1.506
 6M1  CAI  CAK  aromatic  1.402  0.020  1.402
 6M1  CAJ  CAK  aromatic  1.412  0.020  1.412
 6M1  CAJ  NAB  single    1.382  0.020  1.382
 6M1  CAK  CAH  single    1.522  0.020  1.522
 6M1  CAH  OAC  deloc     1.254  0.020  1.254
 6M1  CAH  OAD  deloc     1.242  0.020  1.242
 6M1  CAA  H2   single    0.970  0.020  1.090
 6M1  CAA  H3   single    0.970  0.020  1.090
 6M1  CAA  H4   single    0.970  0.020  1.090
 6M1  CAF  H5   single    0.930  0.020  1.080
 6M1  CAE  H6   single    0.930  0.020  1.080
 6M1  CAG  H7   single    0.930  0.020  1.080
 6M1  NAB  H8   single    0.890  0.020  1.040
 6M1  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
 6M1  CAK  CAH  OAD  117.57  3.000
 6M1  OAD  CAH  OAC  125.85  3.000
 6M1  CAK  CAH  OAC  116.58  3.000
 6M1  CAJ  CAK  CAI  119.34  3.000
 6M1  CAJ  CAK  CAH  119.35  3.000
 6M1  CAI  CAK  CAH  121.30  3.000
 6M1  CAF  CAI  CAA  117.82  3.000
 6M1  CAA  CAI  CAK  122.25  3.000
 6M1  CAF  CAI  CAK  119.93  3.000
 6M1  H4   CAA  H3   107.73  3.000
 6M1  H4   CAA  H2   106.79  3.000
 6M1  H3   CAA  H2   107.99  3.000
 6M1  H4   CAA  CAI  112.36  3.000
 6M1  H3   CAA  CAI  110.15  3.000
 6M1  H2   CAA  CAI  111.62  3.000
 6M1  H5   CAF  CAE  119.95  3.000
 6M1  H5   CAF  CAI  119.59  3.000
 6M1  CAE  CAF  CAI  120.47  3.000
 6M1  H6   CAE  CAG  119.66  3.000
 6M1  H6   CAE  CAF  120.11  3.000
 6M1  CAG  CAE  CAF  120.23  3.000
 6M1  H7   CAG  CAJ  119.43  3.000
 6M1  H7   CAG  CAE  120.10  3.000
 6M1  CAJ  CAG  CAE  120.47  3.000
 6M1  NAB  CAJ  CAG  119.29  3.000
 6M1  NAB  CAJ  CAK  121.08  3.000
 6M1  CAG  CAJ  CAK  119.54  3.000
 6M1  H9   NAB  H8   112.87  3.000
 6M1  H9   NAB  CAJ  112.96  3.000
 6M1  H8   NAB  CAJ  114.57  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
 6M1  CONST_01  CAE  CAF  CAI  CAK    0.00   0.0  0
 6M1  CONST_02  CAE  CAG  CAJ  CAK    0.00   0.0  0
 6M1  CONST_03  CAG  CAE  CAF  CAI    0.00   0.0  0
 6M1  CONST_04  CAG  CAJ  CAK  CAI    0.00   0.0  0
 6M1  CONST_05  CAJ  CAG  CAE  CAF    0.00   0.0  0
 6M1  CONST_06  CAJ  CAK  CAI  CAF    0.00   0.0  0
 6M1  CONST_07  CAF  CAI  CAK  CAH  180.00   0.0  0
 6M1  CONST_08  CAG  CAJ  CAK  CAH  180.00   0.0  0
 6M1  CONST_09  NAB  CAJ  CAK  CAI  180.00   0.0  0
 6M1  CONST_10  CAE  CAF  CAI  CAA  180.00   0.0  0
 6M1  CONST_11  CAJ  CAK  CAI  CAA  180.00   0.0  0
 6M1  CONST_12  NAB  CAJ  CAG  CAE  180.00   0.0  0
 6M1  CONST_13  H5   CAF  CAI  CAK  180.00   0.0  0
 6M1  CONST_14  H7   CAG  CAJ  CAK  180.00   0.0  0
 6M1  CONST_15  H6   CAE  CAF  CAI  180.00   0.0  0
 6M1  Var_01    CAI  CAK  CAH  OAC  135.37  30.0  2
 6M1  Var_02    H2   CAA  CAI  CAK   71.14  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
 6M1  plan-1  CAH  0.020
 6M1  plan-1  CAK  0.020
 6M1  plan-1  CAI  0.020
 6M1  plan-1  CAA  0.020
 6M1  plan-1  CAF  0.020
 6M1  plan-1  CAE  0.020
 6M1  plan-1  CAG  0.020
 6M1  plan-1  CAJ  0.020
 6M1  plan-1  NAB  0.020
 6M1  plan-1  H5   0.020
 6M1  plan-1  H6   0.020
 6M1  plan-1  H7   0.020
 6M1  plan-2  CAJ  0.020
 6M1  plan-2  NAB  0.020
 6M1  plan-2  H8   0.020
 6M1  plan-2  H9   0.020
 6M1  plan-3  OAC  0.020
 6M1  plan-3  CAH  0.020
 6M1  plan-3  OAD  0.020
 6M1  plan-3  CAK  0.020

