# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:34:03 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(4-bromophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Br)cc1
#
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
 PZH  PZH  1-(4-bromophenyl)methanamine  ligand  17  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PZH
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
 PZH  N1    N   NH2   0  -0.796  -4.4539  -0.7076   0.4618
 PZH  CB    C   CH2   0  -0.328  -3.7612   0.2800  -0.3426
 PZH  CG    C   CR6   0   0.083  -2.2607   0.1637  -0.2399
 PZH  CD1   C   CR16  0  -0.291  -1.6393  -1.0091   0.1751
 PZH  CE1   C   CR16  0  -0.213  -0.2549  -1.1072   0.2361
 PZH  CZ    C   CR6   0  -0.125   0.5174  -0.0155  -0.1270
 PZH  CE2   C   CR16  0  -0.216  -0.0744   1.1686  -0.5426
 PZH  CD2   C   CR16  0  -0.294  -1.4578   1.2467  -0.5905
 PZH  BR    BR  BR    0  -0.059   2.4033  -0.1358  -0.0471
 PZH  HN11  H   HNH2  0   0.346  -4.3663  -0.4722   1.4425
 PZH  HN12  H   HNH2  0   0.358  -5.4427  -0.6719   0.2529
 PZH  HB1   H   HCH2  0   0.248  -4.0452   0.1204  -1.3871
 PZH  HB2   H   HCH2  0   0.218  -4.0419   1.3174  -0.1150
 PZH  HD1   H   HCR6  0   0.260  -2.2415  -1.8608   0.4613
 PZH  HE1   H   HCR6  0   0.275   0.2033  -2.0300   0.5663
 PZH  HE2   H   HCR6  0   0.276   0.5232   2.0259  -0.8222
 PZH  HD2   H   HCR6  0   0.258  -1.9162   2.1756  -0.9088

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
 PZH  N1   CB    single    1.450  0.020  1.450
 PZH  N1   HN11  single    0.890  0.020  1.040
 PZH  N1   HN12  single    0.890  0.020  1.040
 PZH  CB   CG    single    1.509  0.020  1.509
 PZH  CB   HB1   single    0.970  0.020  1.090
 PZH  CB   HB2   single    0.970  0.020  1.090
 PZH  CG   CD1   aromatic  1.391  0.020  1.391
 PZH  CG   CD2   aromatic  1.393  0.020  1.393
 PZH  CD1  CE1   aromatic  1.389  0.020  1.389
 PZH  CD1  HD1   single    0.930  0.020  1.080
 PZH  CE1  CZ    aromatic  1.386  0.020  1.386
 PZH  CE1  HE1   single    0.930  0.020  1.080
 PZH  CZ   CE2   aromatic  1.387  0.020  1.387
 PZH  CZ   BR    single    1.891  0.020  1.891
 PZH  CE2  CD2   aromatic  1.386  0.020  1.386
 PZH  CE2  HE2   single    0.930  0.020  1.080
 PZH  CD2  HD2   single    0.930  0.020  1.080

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
 PZH  HN12  N1   HN11  106.06  3.000
 PZH  HN12  N1   CB    109.17  3.000
 PZH  HN11  N1   CB    109.74  3.000
 PZH  HB2   CB   HB1   105.62  3.000
 PZH  HB2   CB   CG    108.23  3.000
 PZH  HB1   CB   CG    108.17  3.000
 PZH  HB2   CB   N1    113.97  3.000
 PZH  HB1   CB   N1    107.84  3.000
 PZH  CG    CB   N1    112.63  3.000
 PZH  CD2   CG   CD1   118.24  3.000
 PZH  CD2   CG   CB    119.75  3.000
 PZH  CD1   CG   CB    122.00  3.000
 PZH  HD1   CD1  CE1   119.18  3.000
 PZH  HD1   CD1  CG    119.62  3.000
 PZH  CE1   CD1  CG    121.20  3.000
 PZH  HE1   CE1  CZ    121.06  3.000
 PZH  HE1   CE1  CD1   119.71  3.000
 PZH  CZ    CE1  CD1   119.23  3.000
 PZH  BR    CZ   CE2   119.48  3.000
 PZH  BR    CZ   CE1   119.64  3.000
 PZH  CE2   CZ   CE1   120.88  3.000
 PZH  HE2   CE2  CD2   119.85  3.000
 PZH  HE2   CE2  CZ    121.21  3.000
 PZH  CD2   CE2  CZ    118.94  3.000
 PZH  HD2   CD2  CE2   118.72  3.000
 PZH  HD2   CD2  CG    119.77  3.000
 PZH  CE2   CD2  CG    121.51  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
 PZH  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 PZH  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 PZH  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 PZH  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 PZH  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 PZH  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 PZH  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 PZH  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 PZH  CONST_09  BR    CZ   CE1  CD1  180.00   0.0  0
 PZH  CONST_10  BR    CZ   CE2  CD2  180.00   0.0  0
 PZH  CONST_11  HE1   CE1  CD1  CG   180.00   0.0  0
 PZH  CONST_12  HE2   CE2  CD2  CG   180.00   0.0  0
 PZH  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 PZH  CONST_14  HD1   CD1  CE1  CZ   180.00   0.0  0
 PZH  Var_01    CD1   CG   CB   N1    21.06  30.0  2
 PZH  Var_02    HN11  N1   CB   CG    72.30  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
 PZH  plan-1  CB   0.020
 PZH  plan-1  CG   0.020
 PZH  plan-1  CD1  0.020
 PZH  plan-1  CE1  0.020
 PZH  plan-1  CZ   0.020
 PZH  plan-1  CE2  0.020
 PZH  plan-1  CD2  0.020
 PZH  plan-1  BR   0.020
 PZH  plan-1  HD1  0.020
 PZH  plan-1  HE1  0.020
 PZH  plan-1  HE2  0.020
 PZH  plan-1  HD2  0.020

