# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:12:42 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-aminobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccccc1N
#
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
 2AE  2AE  '2-aminobenzamide         '  ligand  18  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2AE
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
 2AE  C1    C  CR6   0  -0.123  -0.1746  -0.2346   0.1129
 2AE  C6    C  CR6   0   0.334   0.5366   0.9875   0.0182
 2AE  C5    C  CR16  0  -0.336   1.9420   0.9266  -0.0802
 2AE  C4    C  CR16  0  -0.246   2.6170  -0.2714  -0.0348
 2AE  C3    C  CR16  0  -0.283   1.9238  -1.4730   0.1092
 2AE  C2    C  CR16  0  -0.288   0.5470  -1.4340   0.1765
 2AE  C     C  C     0   0.509  -1.6597  -0.2464   0.1488
 2AE  O1    O  O     0  -0.506  -2.3190   0.7444   0.4631
 2AE  N     N  NH2   0  -0.813  -2.2648  -1.4038  -0.1768
 2AE  N2    N  NH2   0  -0.863  -0.0571   2.2063   0.0279
 2AE  H2    H  HCR6  0   0.252   0.0158  -2.3686   0.3064
 2AE  H3    H  HCR6  0   0.251   2.4507  -2.4151   0.1695
 2AE  H4    H  HCR6  0   0.258   3.6976  -0.2721  -0.1021
 2AE  H5    H  HCR6  0   0.260   2.4952   1.8531  -0.1803
 2AE  H21N  H  HNH2  0   0.397  -1.0592   2.2662  -0.0104
 2AE  H22N  H  HNH2  0   0.387   0.4673   2.9978  -0.3009
 2AE  HN1   H  HNH2  0   0.409  -1.7828  -2.1600  -0.6289
 2AE  HN2   H  HNH2  0   0.402  -3.2709  -1.4341  -0.1996

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
 2AE  C1  C2    aromatic  1.401  0.020  1.401
 2AE  C1  C6    aromatic  1.417  0.020  1.417
 2AE  C1  C     single    1.486  0.020  1.486
 2AE  C2  C3    aromatic  1.379  0.020  1.379
 2AE  C3  C4    aromatic  1.395  0.020  1.395
 2AE  C4  C5    aromatic  1.376  0.020  1.376
 2AE  C5  C6    aromatic  1.410  0.020  1.410
 2AE  C6  N2    single    1.356  0.020  1.356
 2AE  C   O1    double    1.231  0.020  1.231
 2AE  C   N     single    1.346  0.020  1.346
 2AE  C2  H2    single    0.930  0.020  1.080
 2AE  C3  H3    single    0.930  0.020  1.080
 2AE  C4  H4    single    0.930  0.020  1.080
 2AE  C5  H5    single    0.930  0.020  1.080
 2AE  N2  H21N  single    0.890  0.020  1.040
 2AE  N2  H22N  single    0.890  0.020  1.040
 2AE  N   HN1   single    0.860  0.020  1.020
 2AE  N   HN2   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
 2AE  C     C1  C2    120.46  3.000
 2AE  C     C1  C6    120.67  3.000
 2AE  C2    C1  C6    118.87  3.000
 2AE  N2    C6  C5    118.41  3.000
 2AE  N2    C6  C1    123.72  3.000
 2AE  C5    C6  C1    117.88  3.000
 2AE  H5    C5  C4    119.80  3.000
 2AE  H5    C5  C6    118.57  3.000
 2AE  C4    C5  C6    121.62  3.000
 2AE  H4    C4  C3    120.13  3.000
 2AE  H4    C4  C5    119.22  3.000
 2AE  C3    C4  C5    120.64  3.000
 2AE  H3    C3  C2    120.56  3.000
 2AE  H3    C3  C4    120.95  3.000
 2AE  C2    C3  C4    118.49  3.000
 2AE  H2    C2  C3    118.12  3.000
 2AE  H2    C2  C1    119.45  3.000
 2AE  C3    C2  C1    122.42  3.000
 2AE  N     C   O1    120.88  3.000
 2AE  N     C   C1    116.77  3.000
 2AE  O1    C   C1    122.35  3.000
 2AE  HN2   N   HN1   116.54  3.000
 2AE  HN2   N   C     118.72  3.000
 2AE  HN1   N   C     122.73  3.000
 2AE  H22N  N2  H21N  117.46  3.000
 2AE  H22N  N2  C6    118.51  3.000
 2AE  H21N  N2  C6    119.35  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
 2AE  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 2AE  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 2AE  CONST_03  C3    C2  C1  C6    0.00   0.0  0
 2AE  CONST_04  C3    C4  C5  C6    0.00   0.0  0
 2AE  CONST_05  C2    C3  C4  C5    0.00   0.0  0
 2AE  CONST_06  C2    C1  C6  C5    0.00   0.0  0
 2AE  CONST_07  C     C1  C6  C5  180.00   0.0  0
 2AE  CONST_08  N2    C6  C5  C4  180.00   0.0  0
 2AE  CONST_09  C     C1  C2  C3  180.00   0.0  0
 2AE  CONST_10  N2    C6  C1  C2  180.00   0.0  0
 2AE  CONST_11  H3    C3  C2  C1  180.00   0.0  0
 2AE  CONST_12  H5    C5  C6  C1  180.00   0.0  0
 2AE  CONST_13  H2    C2  C1  C6  180.00   0.0  0
 2AE  CONST_14  H4    C4  C5  C6  180.00   0.0  0
 2AE  CONST_15  H21N  N2  C6  C1    0.00   0.0  0
 2AE  CONST_17  HN1   N   C   C1    0.00   0.0  0
 2AE  CONST_18  HN2   N   C   C1  180.00   0.0  0
 2AE  Var_01    O1    C   C1  C6  -20.32  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
 2AE  plan-1  C1    0.020
 2AE  plan-1  C6    0.020
 2AE  plan-1  C5    0.020
 2AE  plan-1  C4    0.020
 2AE  plan-1  C3    0.020
 2AE  plan-1  C2    0.020
 2AE  plan-1  C     0.020
 2AE  plan-1  N2    0.020
 2AE  plan-1  H2    0.020
 2AE  plan-1  H3    0.020
 2AE  plan-1  H4    0.020
 2AE  plan-1  H5    0.020
 2AE  plan-2  C1    0.020
 2AE  plan-2  C     0.020
 2AE  plan-2  O1    0.020
 2AE  plan-2  N     0.020
 2AE  plan-2  HN1   0.020
 2AE  plan-2  HN2   0.020
 2AE  plan-3  C6    0.020
 2AE  plan-3  N2    0.020
 2AE  plan-3  H21N  0.020
 2AE  plan-3  H22N  0.020

