# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:51:16 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  18  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   0.361  -0.7847  -1.7390   0.1490
 GM7  C13  C  CR16   0  -0.365   1.5075  -0.8199   0.0162
 GM7  C02  C  CR6    0   0.297   2.4688   0.1941  -0.0208
 GM7  C03  C  CR16   0  -0.336   2.0239   1.5187  -0.0807
 GM7  C04  C  CR16   0  -0.281   0.6673   1.7891  -0.1049
 GM7  C05  C  CR6    0  -0.160  -0.2972   0.7825  -0.0759
 GM7  C06  C  C      0   0.374  -1.7609   1.1528  -0.1852
 GM7  C09  C  CR6    0  -0.035   0.1433  -0.5451  -0.0010
 GM7  N01  N  NH2    0  -0.862   3.8181  -0.1049  -0.0524
 GM7  O07  O  OC    -1  -0.614  -2.0689   2.3335   0.0904
 GM7  O08  O  O      0  -0.594  -2.5441   0.2616  -0.5674
 GM7  O11  O  OC    -1  -0.623  -0.8440  -2.5239  -0.8168
 GM7  O12  O  O      0  -0.616  -1.3168  -1.8745   1.2658
 GM7  H1   H  HCR6   0   0.236   1.8433  -1.8512   0.0724
 GM7  H2   H  HCR6   0   0.240   2.7429   2.3296  -0.1124
 GM7  H3   H  HCR6   0   0.231   0.3406   2.8203  -0.1549
 GM7  H4   H  HNH2   0   0.373   4.4283   0.6260   0.2776
 GM7  H5   H  HNH2   0   0.373   4.0714  -0.9973   0.3408

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    1.382  0.020  1.382
 GM7  C02  C03  aromatic  1.399  0.020  1.399
 GM7  C02  C13  aromatic  1.398  0.020  1.398
 GM7  O12  C10  deloc     1.245  0.020  1.245
 GM7  C03  C04  aromatic  1.384  0.020  1.384
 GM7  C13  C09  aromatic  1.392  0.020  1.392
 GM7  C04  C05  aromatic  1.394  0.020  1.394
 GM7  C09  C05  aromatic  1.401  0.020  1.401
 GM7  C09  C10  single    1.520  0.020  1.520
 GM7  O08  C06  deloc     1.246  0.020  1.246
 GM7  C05  C06  single    1.514  0.020  1.514
 GM7  C10  O11  deloc     1.246  0.020  1.246
 GM7  C06  O07  deloc     1.251  0.020  1.251
 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

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  127.35  3.000
 GM7  O11  C10  C09  116.59  3.000
 GM7  O12  C10  C09  115.80  3.000
 GM7  H1   C13  C09  119.42  3.000
 GM7  H1   C13  C02  118.53  3.000
 GM7  C09  C13  C02  122.04  3.000
 GM7  N01  C02  C03  120.95  3.000
 GM7  C03  C02  C13  118.00  3.000
 GM7  N01  C02  C13  121.00  3.000
 GM7  H2   C03  C04  120.24  3.000
 GM7  H2   C03  C02  119.91  3.000
 GM7  C04  C03  C02  119.85  3.000
 GM7  H3   C04  C05  118.67  3.000
 GM7  H3   C04  C03  118.87  3.000
 GM7  C05  C04  C03  122.46  3.000
 GM7  C09  C05  C06  122.66  3.000
 GM7  C06  C05  C04  119.39  3.000
 GM7  C09  C05  C04  117.90  3.000
 GM7  O08  C06  O07  125.99  3.000
 GM7  O07  C06  C05  116.94  3.000
 GM7  O08  C06  C05  117.05  3.000
 GM7  C05  C09  C13  119.74  3.000
 GM7  C05  C09  C10  123.91  3.000
 GM7  C13  C09  C10  116.24  3.000
 GM7  H5   N01  H4   111.25  3.000
 GM7  H5   N01  C02  115.34  3.000
 GM7  H4   N01  C02  115.25  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  Var_01    O12  C10  C09  C13  103.91  30.0  2
 GM7  Var_02    O08  C06  C05  C04  158.34  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-4  C05  0.020
 GM7  plan-4  C06  0.020
 GM7  plan-4  O07  0.020
 GM7  plan-4  O08  0.020

