# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:35:33 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-aminobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(N)c1
#
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
 3AB  3AB  '3-aminobenzamide         '  ligand  18  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3AB
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
 3AB  N3    N  NH2   0  -0.861   2.7726  -1.4239  -0.2710
 3AB  C3    C  CR6   0   0.329   1.7932  -0.4705  -0.1056
 3AB  C2    C  CR16  0  -0.349   0.4463  -0.8384  -0.0359
 3AB  C4    C  CR16  0  -0.322   2.1167   0.8906  -0.0469
 3AB  C5    C  CR16  0  -0.235   1.1174   1.8411   0.0722
 3AB  C6    C  CR16  0  -0.326  -0.2195   1.4730   0.1284
 3AB  C1    C  CR6   0  -0.029  -0.5539   0.1212   0.0663
 3AB  C1'   C  C     0   0.487  -1.9693  -0.3671   0.1353
 3AB  O1'   O  O     0  -0.485  -2.2279  -1.5185   0.4620
 3AB  N1'   N  NH2   0  -0.815  -2.9224   0.5180  -0.1895
 3AB  HN3   H  HNH2  0   0.381   2.5497  -2.3487   0.0598
 3AB  HN3A  H  HNH2  0   0.380   3.7046  -1.1460  -0.0093
 3AB  H2    H  HCR6  0   0.260   0.1803  -1.8877  -0.0688
 3AB  H4    H  HCR6  0   0.262   3.1542   1.2002  -0.0886
 3AB  H5    H  HCR6  0   0.259   1.3864   2.8880   0.1296
 3AB  H6    H  HCR6  0   0.249  -0.9689   2.2426   0.2549
 3AB  HN1'  H  HNH2  0   0.413  -2.7236   1.4471  -0.5157
 3AB  HN1A  H  HNH2  0   0.404  -3.8915   0.2470  -0.1517

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
 3AB  C3   N3    single    1.377  0.020  1.377
 3AB  N3   HN3   single    0.890  0.020  1.040
 3AB  N3   HN3A  single    0.890  0.020  1.040
 3AB  C4   C3    aromatic  1.400  0.020  1.400
 3AB  C2   C3    aromatic  1.398  0.020  1.398
 3AB  C1   C2    aromatic  1.390  0.020  1.390
 3AB  C2   H2    single    0.930  0.020  1.080
 3AB  C5   C4    aromatic  1.384  0.020  1.384
 3AB  C4   H4    single    0.930  0.020  1.080
 3AB  C6   C5    aromatic  1.388  0.020  1.388
 3AB  C5   H5    single    0.930  0.020  1.080
 3AB  C6   C1    aromatic  1.394  0.020  1.394
 3AB  C6   H6    single    0.930  0.020  1.080
 3AB  C1'  C1    single    1.499  0.020  1.499
 3AB  O1'  C1'   double    1.224  0.020  1.224
 3AB  C1'  N1'   single    1.341  0.020  1.341
 3AB  N1'  HN1'  single    0.860  0.020  1.020
 3AB  N1'  HN1A  single    0.860  0.020  1.020

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
 3AB  HN3A  N3   HN3   111.89  3.000
 3AB  HN3A  N3   C3    115.85  3.000
 3AB  HN3   N3   C3    116.04  3.000
 3AB  C4    C3   C2    118.44  3.000
 3AB  C2    C3   N3    120.61  3.000
 3AB  C4    C3   N3    120.92  3.000
 3AB  H2    C2   C1    119.63  3.000
 3AB  H2    C2   C3    119.35  3.000
 3AB  C1    C2   C3    121.02  3.000
 3AB  H4    C4   C5    119.89  3.000
 3AB  H4    C4   C3    119.82  3.000
 3AB  C5    C4   C3    120.28  3.000
 3AB  H5    C5   C6    119.59  3.000
 3AB  H5    C5   C4    119.29  3.000
 3AB  C6    C5   C4    121.12  3.000
 3AB  H6    C6   C1    121.94  3.000
 3AB  H6    C6   C5    118.91  3.000
 3AB  C1    C6   C5    119.11  3.000
 3AB  C1'   C1   C6    122.71  3.000
 3AB  C1'   C1   C2    117.26  3.000
 3AB  C6    C1   C2    120.02  3.000
 3AB  N1'   C1'  O1'   122.36  3.000
 3AB  N1'   C1'  C1    116.43  3.000
 3AB  O1'   C1'  C1    121.20  3.000
 3AB  HN1A  N1'  HN1'  116.85  3.000
 3AB  HN1A  N1'  C1'   119.83  3.000
 3AB  HN1'  N1'  C1'   123.27  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
 3AB  CONST_01  C6    C5   C4   C3    0.00   0.0  0
 3AB  CONST_02  C6    C1   C2   C3    0.00   0.0  0
 3AB  CONST_03  C5    C4   C3   C2    0.00   0.0  0
 3AB  CONST_04  C5    C6   C1   C2    0.00   0.0  0
 3AB  CONST_05  C1    C2   C3   C4    0.00   0.0  0
 3AB  CONST_06  C1    C6   C5   C4    0.00   0.0  0
 3AB  CONST_07  C5    C4   C3   N3  180.00   0.0  0
 3AB  CONST_08  C1    C2   C3   N3  180.00   0.0  0
 3AB  CONST_09  C1'   C1   C2   C3  180.00   0.0  0
 3AB  CONST_10  C1'   C1   C6   C5  180.00   0.0  0
 3AB  CONST_11  H5    C5   C4   C3  180.00   0.0  0
 3AB  CONST_12  H4    C4   C3   C2  180.00   0.0  0
 3AB  CONST_13  H6    C6   C1   C2  180.00   0.0  0
 3AB  CONST_14  H2    C2   C3   C4  180.00   0.0  0
 3AB  CONST_17  HN1'  N1'  C1'  C1    0.00   0.0  0
 3AB  CONST_18  HN1A  N1'  C1'  C1  180.00   0.0  0
 3AB  Var_01    O1'   C1'  C1   C2   19.91  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
 3AB  plan-1  N3    0.020
 3AB  plan-1  C3    0.020
 3AB  plan-1  C2    0.020
 3AB  plan-1  C4    0.020
 3AB  plan-1  C5    0.020
 3AB  plan-1  C6    0.020
 3AB  plan-1  C1    0.020
 3AB  plan-1  C1'   0.020
 3AB  plan-1  H2    0.020
 3AB  plan-1  H4    0.020
 3AB  plan-1  H5    0.020
 3AB  plan-1  H6    0.020
 3AB  plan-2  C1    0.020
 3AB  plan-2  C1'   0.020
 3AB  plan-2  O1'   0.020
 3AB  plan-2  N1'   0.020
 3AB  plan-2  HN1'  0.020
 3AB  plan-2  HN1A  0.020
 3AB  plan-3  N3    0.020
 3AB  plan-3  C3    0.020
 3AB  plan-3  HN3   0.020
 3AB  plan-3  HN3A  0.020

