# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:01:42 2021
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(3-chloro-4-fluorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(F)c(Cl)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
 PK7  PK7  1-(3-chloro-4-fluorophenyl)methanamine  ligand  17  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PK7
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
 PK7  C2   C   CH2   0  -0.326  21.8991  21.0010  -27.7727
 PK7  C3   C   CR6   0   0.061  20.4046  20.9128  -27.5806
 PK7  C10  C   CR16  0  -0.247  19.6699  19.8749  -28.1432
 PK7  C4   C   CR16  0  -0.280  19.7315  21.8923  -26.8549
 PK7  C5   C   CR16  0  -0.402  18.3544  21.8523  -26.6981
 PK7  C6   C   CR6   0   0.589  17.6446  20.8152  -27.2677
 PK7  C8   C   CR6   0  -0.208  18.2939  19.8270  -27.9871
 PK7  F7   F   F     0  -0.298  16.3175  20.7537  -27.1210
 PK7  N1   N   NH2   0  -0.796  22.5001  19.7046  -28.0161
 PK7  CL9  CL  CL    0  -0.100  17.3727  18.5422  -28.6786
 PK7  H1   H   HCH2  0   0.220  22.3258  21.5377  -26.9149
 PK7  H2   H   HCH2  0   0.249  22.0943  21.6323  -28.6443
 PK7  H3   H   HCR6  0   0.279  20.1763  19.0973  -28.6989
 PK7  H4   H   HCR6  0   0.265  20.2874  22.7026  -26.3996
 PK7  H5   H   HCR6  0   0.288  17.8342  22.6146  -26.1330
 PK7  H6   H   HNH2  0   0.358  23.4642  19.8276  -28.2952
 PK7  H7   H   HNH2  0   0.347  22.5203  19.1712  -27.1560

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
 PK7  CL9  C8  single    1.726  0.020  1.726
 PK7  N1   C2  single    1.450  0.020  1.450
 PK7  C10  C8  aromatic  1.386  0.020  1.386
 PK7  C10  C3  aromatic  1.391  0.020  1.391
 PK7  C8   C6  aromatic  1.384  0.020  1.384
 PK7  C2   C3  single    1.509  0.020  1.509
 PK7  C3   C4  aromatic  1.393  0.020  1.393
 PK7  C6   F7  single    1.337  0.020  1.337
 PK7  C6   C5  aromatic  1.380  0.020  1.380
 PK7  C4   C5  aromatic  1.387  0.020  1.387
 PK7  C2   H1  single    0.970  0.020  1.090
 PK7  C2   H2  single    0.970  0.020  1.090
 PK7  C10  H3  single    0.930  0.020  1.080
 PK7  C4   H4  single    0.930  0.020  1.080
 PK7  C5   H5  single    0.930  0.020  1.080
 PK7  N1   H6  single    0.890  0.020  1.040
 PK7  N1   H7  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
 PK7  H2   C2   H1   105.73  3.000
 PK7  H2   C2   N1   107.96  3.000
 PK7  H1   C2   N1   114.03  3.000
 PK7  H2   C2   C3   108.17  3.000
 PK7  H1   C2   C3   108.30  3.000
 PK7  N1   C2   C3   112.31  3.000
 PK7  C4   C3   C10  118.72  3.000
 PK7  C4   C3   C2   120.25  3.000
 PK7  C10  C3   C2   121.02  3.000
 PK7  H3   C10  C8   119.87  3.000
 PK7  H3   C10  C3   119.81  3.000
 PK7  C8   C10  C3   120.32  3.000
 PK7  H4   C4   C5   118.94  3.000
 PK7  H4   C4   C3   119.82  3.000
 PK7  C5   C4   C3   121.24  3.000
 PK7  H5   C5   C6   119.85  3.000
 PK7  H5   C5   C4   121.08  3.000
 PK7  C6   C5   C4   119.07  3.000
 PK7  F7   C6   C8   119.33  3.000
 PK7  F7   C6   C5   120.00  3.000
 PK7  C8   C6   C5   120.66  3.000
 PK7  CL9  C8   C6   119.31  3.000
 PK7  C6   C8   C10  119.98  3.000
 PK7  CL9  C8   C10  120.71  3.000
 PK7  H7   N1   H6   106.24  3.000
 PK7  H7   N1   C2   109.69  3.000
 PK7  H6   N1   C2   109.44  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
 PK7  CONST_01  C6   C8   C10  C3     0.00   0.0  0
 PK7  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 PK7  CONST_03  C5   C6   C8   C10    0.00   0.0  0
 PK7  CONST_04  C5   C4   C3   C10    0.00   0.0  0
 PK7  CONST_05  C8   C10  C3   C4     0.00   0.0  0
 PK7  CONST_06  C8   C6   C5   C4     0.00   0.0  0
 PK7  CONST_07  C8   C10  C3   C2   180.00   0.0  0
 PK7  CONST_08  C5   C4   C3   C2   180.00   0.0  0
 PK7  CONST_09  CL9  C8   C10  C3   180.00   0.0  0
 PK7  CONST_10  F7   C6   C8   C10  180.00   0.0  0
 PK7  CONST_11  F7   C6   C5   C4   180.00   0.0  0
 PK7  CONST_12  CL9  C8   C6   C5   180.00   0.0  0
 PK7  CONST_13  H5   C5   C4   C3   180.00   0.0  0
 PK7  CONST_14  H4   C4   C3   C10  180.00   0.0  0
 PK7  CONST_15  H3   C10  C3   C4   180.00   0.0  0
 PK7  Var_01    N1   C2   C3   C10  -26.09  30.0  2
 PK7  Var_02    H6   N1   C2   C3   170.30  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
 PK7  plan-1  C2   0.020
 PK7  plan-1  C3   0.020
 PK7  plan-1  C10  0.020
 PK7  plan-1  C4   0.020
 PK7  plan-1  C5   0.020
 PK7  plan-1  C6   0.020
 PK7  plan-1  C8   0.020
 PK7  plan-1  F7   0.020
 PK7  plan-1  CL9  0.020
 PK7  plan-1  H3   0.020
 PK7  plan-1  H4   0.020
 PK7  plan-1  H5   0.020

