# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:26:33 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-aminobenzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(C(O)=O)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
 GM7  GM7  '4-aminobenzene-1,2-dicarboxylic acid'  ligand  20  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GM7
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
 GM7  C10  C  C     0   0.457  -0.6737  -1.7916   0.3149
 GM7  C13  C  CR16  0  -0.344   1.5760  -0.8467   0.2007
 GM7  C02  C  CR6   0   0.365   2.5041   0.1991   0.0549
 GM7  C03  C  CR16  0  -0.320   2.0093   1.5040  -0.1053
 GM7  C04  C  CR16  0  -0.255   0.6539   1.7419  -0.1158
 GM7  C05  C  CR6   0  -0.112  -0.2727   0.7045   0.0245
 GM7  C06  C  C     0   0.520  -1.7189   0.9465   0.0899
 GM7  C09  C  CR6   0   0.019   0.2197  -0.5977   0.1780
 GM7  N01  N  NH2   0  -0.854   3.8338  -0.0534   0.0327
 GM7  O07  O  OH1   0  -0.597  -2.0629   2.1933  -0.2102
 GM7  O08  O  O     0  -0.454  -2.5282   0.0990   0.3984
 GM7  O11  O  OH1   0  -0.580  -1.1771  -2.1593  -0.8511
 GM7  O12  O  O     0  -0.432  -0.8205  -2.3970   1.3450
 GM7  H1   H  HCR6  0   0.277   1.9393  -1.8607   0.3200
 GM7  H2   H  HCR6  0   0.271   2.7015   2.3296  -0.2130
 GM7  H3   H  HCR6  0   0.270   0.3126   2.7623  -0.2243
 GM7  H4   H  HNH2  0   0.398   4.4747   0.7120   0.1538
 GM7  H5   H  HNH2  0   0.397   4.1684  -0.9415   0.3656
 GM7  H6   H  HOH1  0   0.487  -3.0214   2.2989  -0.1202
 GM7  H7   H  HOH1  0   0.487  -1.7392  -2.9422  -0.7421

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
 GM7  N01  C02  single    1.354  0.020  1.354
 GM7  C02  C03  aromatic  1.405  0.020  1.405
 GM7  C02  C13  aromatic  1.406  0.020  1.406
 GM7  O12  C10  double    1.204  0.020  1.204
 GM7  C03  C04  aromatic  1.376  0.020  1.376
 GM7  C13  C09  aromatic  1.379  0.020  1.379
 GM7  C04  C05  aromatic  1.398  0.020  1.398
 GM7  C09  C05  aromatic  1.401  0.020  1.401
 GM7  C09  C10  single    1.497  0.020  1.497
 GM7  O08  C06  double    1.212  0.020  1.212
 GM7  C05  C06  single    1.468  0.020  1.468
 GM7  C10  O11  single    1.322  0.020  1.322
 GM7  C06  O07  single    1.328  0.020  1.328
 GM7  C13  H1   single    0.930  0.020  1.080
 GM7  C03  H2   single    0.930  0.020  1.080
 GM7  C04  H3   single    0.930  0.020  1.080
 GM7  N01  H4   single    0.890  0.020  1.040
 GM7  N01  H5   single    0.890  0.020  1.040
 GM7  O07  H6   single    0.850  0.020  0.980
 GM7  O11  H7   single    0.850  0.020  0.980

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
 GM7  O12  C10  O11  124.64  3.000
 GM7  O11  C10  C09  111.61  3.000
 GM7  O12  C10  C09  123.50  3.000
 GM7  H1   C13  C09  120.03  3.000
 GM7  H1   C13  C02  119.09  3.000
 GM7  C09  C13  C02  120.88  3.000
 GM7  N01  C02  C03  121.16  3.000
 GM7  C03  C02  C13  118.05  3.000
 GM7  N01  C02  C13  120.76  3.000
 GM7  H2   C03  C04  119.81  3.000
 GM7  H2   C03  C02  119.63  3.000
 GM7  C04  C03  C02  120.56  3.000
 GM7  H3   C04  C05  120.07  3.000
 GM7  H3   C04  C03  118.34  3.000
 GM7  C05  C04  C03  121.58  3.000
 GM7  C09  C05  C06  119.66  3.000
 GM7  C06  C05  C04  122.36  3.000
 GM7  C09  C05  C04  117.89  3.000
 GM7  O08  C06  O07  122.77  3.000
 GM7  O07  C06  C05  113.58  3.000
 GM7  O08  C06  C05  123.65  3.000
 GM7  C05  C09  C13  121.03  3.000
 GM7  C05  C09  C10  122.79  3.000
 GM7  C13  C09  C10  116.19  3.000
 GM7  H5   N01  H4   114.85  3.000
 GM7  H5   N01  C02  119.09  3.000
 GM7  H4   N01  C02  118.82  3.000
 GM7  H6   O07  C06  109.74  3.000
 GM7  H7   O11  C10  110.24  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
 GM7  CONST_01  C04  C03  C02  C13     0.00   0.0  0
 GM7  CONST_02  C04  C05  C09  C13     0.00   0.0  0
 GM7  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 GM7  CONST_04  C05  C09  C13  C02     0.00   0.0  0
 GM7  CONST_05  C09  C13  C02  C03     0.00   0.0  0
 GM7  CONST_06  C09  C05  C04  C03     0.00   0.0  0
 GM7  CONST_07  C02  C13  C09  C10   180.00   0.0  0
 GM7  CONST_08  C04  C05  C09  C10   180.00   0.0  0
 GM7  CONST_09  C06  C05  C09  C13   180.00   0.0  0
 GM7  CONST_10  C06  C05  C04  C03   180.00   0.0  0
 GM7  CONST_11  N01  C02  C03  C04   180.00   0.0  0
 GM7  CONST_12  N01  C02  C13  C09   180.00   0.0  0
 GM7  CONST_13  H2   C03  C02  C13   180.00   0.0  0
 GM7  CONST_14  H3   C04  C03  C02   180.00   0.0  0
 GM7  CONST_15  H1   C13  C02  C03   180.00   0.0  0
 GM7  CONST_16  H4   N01  C02  C13   180.00   0.0  0
 GM7  CONST_18  H6   O07  C06  C05   180.00   0.0  0
 GM7  CONST_19  H7   O11  C10  C09   180.00   0.0  0
 GM7  Var_01    O12  C10  C09  C13    72.22  30.0  2
 GM7  Var_02    O08  C06  C05  C04  -169.15  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
 GM7  plan-1  C10  0.020
 GM7  plan-1  C13  0.020
 GM7  plan-1  C02  0.020
 GM7  plan-1  C03  0.020
 GM7  plan-1  C04  0.020
 GM7  plan-1  C05  0.020
 GM7  plan-1  C06  0.020
 GM7  plan-1  C09  0.020
 GM7  plan-1  N01  0.020
 GM7  plan-1  H1   0.020
 GM7  plan-1  H2   0.020
 GM7  plan-1  H3   0.020
 GM7  plan-2  C02  0.020
 GM7  plan-2  N01  0.020
 GM7  plan-2  H4   0.020
 GM7  plan-2  H5   0.020
 GM7  plan-3  C10  0.020
 GM7  plan-3  C09  0.020
 GM7  plan-3  O11  0.020
 GM7  plan-3  O12  0.020
 GM7  plan-3  H7   0.020
 GM7  plan-4  C05  0.020
 GM7  plan-4  C06  0.020
 GM7  plan-4  O07  0.020
 GM7  plan-4  O08  0.020
 GM7  plan-4  H6   0.020

