# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:20:19 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: benzene-1,3-diyldimethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(CN)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
 TRJ  TRJ  benzene-1,3-diyldimethanamine  ligand  22  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TRJ
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
 TRJ  N     N  NH2   0  -0.792   1.6922  -0.2094   2.6417
 TRJ  CA    C  CH2   0  -0.342   0.5394   0.6539   2.4443
 TRJ  CG    C  CR6   0   0.110  -0.2083   0.3157   1.1787
 TRJ  CD1   C  CR16  0  -0.325   0.4747   0.0231   0.0014
 TRJ  CD2   C  CR16  0  -0.329  -1.6011   0.3121   1.1652
 TRJ  CE1   C  CR6   0   0.111  -0.2048  -0.2663  -1.1789
 TRJ  CE2   C  CR16  0  -0.228  -2.2920   0.0303  -0.0047
 TRJ  CZ    C  CR16  0  -0.329  -1.5971  -0.2552  -1.1716
 TRJ  CB    C  CH2   0  -0.342   0.5472  -0.6087  -2.4409
 TRJ  N2    N  NH2   0  -0.791   1.7024   0.2519  -2.6355
 TRJ  HN1   H  HNH2  0   0.352   2.1996   0.0969   3.4619
 TRJ  HN2   H  HNH2  0   0.342   1.3761  -1.1495   2.8450
 TRJ  HA1   H  HCH2  0   0.212  -0.1711   0.6454   3.2818
 TRJ  HA2   H  HCH2  0   0.237   0.9043   1.6831   2.3726
 TRJ  HD11  H  HCR6  0   0.235   1.5573   0.0203   0.0037
 TRJ  HD21  H  HCR6  0   0.244  -2.1476   0.5313   2.0754
 TRJ  HE21  H  HCR6  0   0.249  -3.3747   0.0333  -0.0071
 TRJ  HZ1   H  HCR6  0   0.244  -2.1408  -0.4723  -2.0840
 TRJ  HB1   H  HCH2  0   0.237   0.9097  -1.6385  -2.3660
 TRJ  HB2   H  HCH2  0   0.212  -0.1602  -0.6003  -3.2810
 TRJ  HN21  H  HNH2  0   0.352   2.2207  -0.0655  -3.4445
 TRJ  HN22  H  HNH2  0   0.342   1.3896   1.1893  -2.8550

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
 TRJ  N    CA    single    1.454  0.020  1.454
 TRJ  N    HN1   single    0.890  0.020  1.040
 TRJ  N    HN2   single    0.890  0.020  1.040
 TRJ  CA   CG    single    1.508  0.020  1.508
 TRJ  CA   HA1   single    0.970  0.020  1.090
 TRJ  CA   HA2   single    0.970  0.020  1.090
 TRJ  CG   CD1   aromatic  1.392  0.020  1.392
 TRJ  CG   CD2   aromatic  1.393  0.020  1.393
 TRJ  CD1  CE1   aromatic  1.392  0.020  1.392
 TRJ  CD1  HD11  single    0.930  0.020  1.080
 TRJ  CD2  CE2   aromatic  1.388  0.020  1.388
 TRJ  CD2  HD21  single    0.930  0.020  1.080
 TRJ  CE1  CZ    aromatic  1.392  0.020  1.392
 TRJ  CE1  CB    single    1.508  0.020  1.508
 TRJ  CE2  CZ    aromatic  1.388  0.020  1.388
 TRJ  CE2  HE21  single    0.930  0.020  1.080
 TRJ  CZ   HZ1   single    0.930  0.020  1.080
 TRJ  CB   N2    single    1.454  0.020  1.454
 TRJ  CB   HB1   single    0.970  0.020  1.090
 TRJ  CB   HB2   single    0.970  0.020  1.090
 TRJ  N2   HN21  single    0.890  0.020  1.040
 TRJ  N2   HN22  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
 TRJ  HN2   N    HN1   105.96  3.000
 TRJ  HN2   N    CA    109.34  3.000
 TRJ  HN1   N    CA    109.15  3.000
 TRJ  HA2   CA   HA1   105.84  3.000
 TRJ  HA2   CA   CG    108.74  3.000
 TRJ  HA1   CA   CG    108.51  3.000
 TRJ  HA2   CA   N     107.64  3.000
 TRJ  HA1   CA   N     113.88  3.000
 TRJ  CG    CA   N     111.96  3.000
 TRJ  CD2   CG   CD1   118.80  3.000
 TRJ  CD2   CG   CA    120.29  3.000
 TRJ  CD1   CG   CA    120.90  3.000
 TRJ  HD11  CD1  CE1   119.30  3.000
 TRJ  HD11  CD1  CG    119.29  3.000
 TRJ  CE1   CD1  CG    121.41  3.000
 TRJ  HD21  CD2  CE2   119.86  3.000
 TRJ  HD21  CD2  CG    119.70  3.000
 TRJ  CE2   CD2  CG    120.44  3.000
 TRJ  CB    CE1  CZ    120.31  3.000
 TRJ  CB    CE1  CD1   120.87  3.000
 TRJ  CZ    CE1  CD1   118.81  3.000
 TRJ  HE21  CE2  CZ    119.96  3.000
 TRJ  HE21  CE2  CD2   119.95  3.000
 TRJ  CZ    CE2  CD2   120.09  3.000
 TRJ  HZ1   CZ   CE2   119.85  3.000
 TRJ  HZ1   CZ   CE1   119.70  3.000
 TRJ  CE2   CZ   CE1   120.45  3.000
 TRJ  HB2   CB   HB1   105.84  3.000
 TRJ  HB2   CB   N2    113.88  3.000
 TRJ  HB1   CB   N2    107.64  3.000
 TRJ  HB2   CB   CE1   108.49  3.000
 TRJ  HB1   CB   CE1   108.76  3.000
 TRJ  N2    CB   CE1   111.95  3.000
 TRJ  HN22  N2   HN21  105.99  3.000
 TRJ  HN22  N2   CB    109.37  3.000
 TRJ  HN21  N2   CB    109.18  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
 TRJ  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 TRJ  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 TRJ  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 TRJ  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 TRJ  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 TRJ  CONST_06  CE1   CZ   CE2  CD2    0.00   0.0  0
 TRJ  CONST_07  CE1   CD1  CG   CA   180.00   0.0  0
 TRJ  CONST_08  CE2   CD2  CG   CA   180.00   0.0  0
 TRJ  CONST_09  CB    CE1  CD1  CG   180.00   0.0  0
 TRJ  CONST_10  CB    CE1  CZ   CE2  180.00   0.0  0
 TRJ  CONST_11  HE21  CE2  CD2  CG   180.00   0.0  0
 TRJ  CONST_12  HD21  CD2  CG   CD1  180.00   0.0  0
 TRJ  CONST_13  HZ1   CZ   CE1  CD1  180.00   0.0  0
 TRJ  CONST_14  HD11  CD1  CG   CD2  180.00   0.0  0
 TRJ  Var_01    CD1   CG   CA   N    -42.04  30.0  2
 TRJ  Var_02    N2    CB   CE1  CD1  -42.26  30.0  2
 TRJ  Var_03    HN1   N    CA   CG   175.85  30.0  3
 TRJ  Var_04    HN21  N2   CB   CE1  174.98  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
 TRJ  plan-1  CA    0.020
 TRJ  plan-1  CG    0.020
 TRJ  plan-1  CD1   0.020
 TRJ  plan-1  CD2   0.020
 TRJ  plan-1  CE1   0.020
 TRJ  plan-1  CE2   0.020
 TRJ  plan-1  CZ    0.020
 TRJ  plan-1  CB    0.020
 TRJ  plan-1  HD11  0.020
 TRJ  plan-1  HD21  0.020
 TRJ  plan-1  HE21  0.020
 TRJ  plan-1  HZ1   0.020

