# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:28:29 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-(aminomethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(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
 DBP  DBP  '3-(aminomethyl)aniline   '  ligand  19  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DBP
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
 DBP  N     N  NH2   0  -0.794   1.2942  -0.3368   2.7101
 DBP  CB    C  CH2   0  -0.335   0.1100   0.4102   2.3258
 DBP  CG    C  CR6   0   0.088  -0.2322   0.2501   0.8643
 DBP  CD1   C  CR16  0  -0.344  -1.5597   0.3473   0.4513
 DBP  CE1   C  CR16  0  -0.237  -1.8693   0.2407  -0.8981
 DBP  CD2   C  CR16  0  -0.368   0.7625   0.0377  -0.0816
 DBP  CE2   C  CR6   0   0.319   0.4596  -0.0721  -1.4436
 DBP  CZ    C  CR16  0  -0.342  -0.8777   0.0335  -1.8432
 DBP  NE2   N  NH2   0  -0.861   1.4655  -0.2297  -2.3780
 DBP  HN1   H  HNH2  0   0.343   1.0866  -1.3276   2.7055
 DBP  HN21  H  HNH2  0   0.353   1.5374  -0.1067   3.6647
 DBP  HB11  H  HCH2  0   0.212  -0.7817   0.1648   2.9186
 DBP  HB21  H  HCH2  0   0.239   0.3099   1.4690   2.5173
 DBP  HD11  H  HCR6  0   0.236  -2.3466   0.4965   1.1808
 DBP  HC11  H  HCR6  0   0.246  -2.9013   0.3101  -1.2200
 DBP  HC21  H  HCR6  0   0.244   1.7918  -0.0522   0.2466
 DBP  HCZ1  H  HCR6  0   0.249  -1.1341  -0.0534  -2.8929
 DBP  HE21  H  HNH2  0   0.375   1.1833  -0.6571  -3.2459
 DBP  HE22  H  HNH2  0   0.375   2.3156  -0.6430  -2.0286

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
 DBP  N    CB    single    1.452  0.020  1.452
 DBP  N    HN1   single    0.890  0.020  1.040
 DBP  N    HN21  single    0.890  0.020  1.040
 DBP  CB   CG    single    1.510  0.020  1.510
 DBP  CB   HB11  single    0.970  0.020  1.090
 DBP  CB   HB21  single    0.970  0.020  1.090
 DBP  CG   CD1   aromatic  1.394  0.020  1.394
 DBP  CG   CD2   aromatic  1.389  0.020  1.389
 DBP  CD1  CE1   aromatic  1.388  0.020  1.388
 DBP  CD1  HD11  single    0.930  0.020  1.080
 DBP  CE1  CZ    aromatic  1.385  0.020  1.385
 DBP  CE1  HC11  single    0.930  0.020  1.080
 DBP  CD2  CE2   aromatic  1.400  0.020  1.400
 DBP  CD2  HC21  single    0.930  0.020  1.080
 DBP  CE2  CZ    aromatic  1.400  0.020  1.400
 DBP  CE2  NE2   single    1.382  0.020  1.382
 DBP  CZ   HCZ1  single    0.930  0.020  1.080
 DBP  NE2  HE21  single    0.890  0.020  1.040
 DBP  NE2  HE22  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
 DBP  HN21  N    HN1   106.03  3.000
 DBP  HN21  N    CB    109.20  3.000
 DBP  HN1   N    CB    109.57  3.000
 DBP  HB21  CB   HB11  105.66  3.000
 DBP  HB21  CB   CG    108.27  3.000
 DBP  HB11  CB   CG    108.35  3.000
 DBP  HB21  CB   N     107.60  3.000
 DBP  HB11  CB   N     113.85  3.000
 DBP  CG    CB   N     112.75  3.000
 DBP  CD2   CG   CD1   119.41  3.000
 DBP  CD2   CG   CB    120.87  3.000
 DBP  CD1   CG   CB    119.70  3.000
 DBP  HD11  CD1  CE1   120.20  3.000
 DBP  HD11  CD1  CG    120.13  3.000
 DBP  CE1   CD1  CG    119.67  3.000
 DBP  HC11  CE1  CZ    119.25  3.000
 DBP  HC11  CE1  CD1   119.76  3.000
 DBP  CZ    CE1  CD1   120.99  3.000
 DBP  HC21  CD2  CE2   119.58  3.000
 DBP  HC21  CD2  CG    119.11  3.000
 DBP  CE2   CD2  CG    121.31  3.000
 DBP  NE2   CE2  CZ    120.73  3.000
 DBP  NE2   CE2  CD2   120.62  3.000
 DBP  CZ    CE2  CD2   118.60  3.000
 DBP  HCZ1  CZ   CE2   119.76  3.000
 DBP  HCZ1  CZ   CE1   120.22  3.000
 DBP  CE2   CZ   CE1   120.02  3.000
 DBP  HE22  NE2  HE21  111.15  3.000
 DBP  HE22  NE2  CE2   115.24  3.000
 DBP  HE21  NE2  CE2   115.27  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
 DBP  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 DBP  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 DBP  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 DBP  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 DBP  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 DBP  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 DBP  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 DBP  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 DBP  CONST_09  NE2   CE2  CD2  CG   180.00   0.0  0
 DBP  CONST_10  NE2   CE2  CZ   CE1  180.00   0.0  0
 DBP  CONST_11  HC11  CE1  CD1  CG   180.00   0.0  0
 DBP  CONST_12  HC21  CD2  CG   CD1  180.00   0.0  0
 DBP  CONST_13  HCZ1  CZ   CE1  CD1  180.00   0.0  0
 DBP  CONST_14  HD11  CD1  CG   CD2  180.00   0.0  0
 DBP  Var_01    CD1   CG   CB   N    150.86  30.0  2
 DBP  Var_02    HN1   N    CB   CG   -70.91  30.0  3

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
 DBP  plan-1  CB    0.020
 DBP  plan-1  CG    0.020
 DBP  plan-1  CD1   0.020
 DBP  plan-1  CE1   0.020
 DBP  plan-1  CD2   0.020
 DBP  plan-1  CE2   0.020
 DBP  plan-1  CZ    0.020
 DBP  plan-1  NE2   0.020
 DBP  plan-1  HD11  0.020
 DBP  plan-1  HC11  0.020
 DBP  plan-1  HC21  0.020
 DBP  plan-1  HCZ1  0.020
 DBP  plan-2  CE2   0.020
 DBP  plan-2  NE2   0.020
 DBP  plan-2  HE21  0.020
 DBP  plan-2  HE22  0.020

