# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 00:11:50 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-bromanylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(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
 F5R  F5R  4-bromanylbenzenecarboximidamide  ligand  17  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F5R
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
 F5R  N1   N   N     0  -0.647  58.0694  43.2923  19.2421
 F5R  C4   C   CR16  0  -0.214  56.0257  43.8646  14.9690
 F5R  C5   C   CR16  0  -0.286  56.3209  43.0929  16.0838
 F5R  C6   C   CR6   0   0.053  56.8434  43.6710  17.2378
 F5R  C7   C   C     0   0.335  57.1732  42.8591  18.4421
 F5R  C1   C   CR16  0  -0.268  57.0748  45.0444  17.2528
 F5R  C2   C   CR16  0  -0.216  56.7783  45.8305  16.1523
 F5R  C3   C   CR6   0  -0.116  56.2540  45.2306  15.0152
 F5R  N2   N   NH2   0  -0.821  56.5024  41.6739  18.5471
 F5R  BR1  BR  BR    0  -0.039  55.8455  46.2923  13.5098
 F5R  H5   H   H     0   0.326  58.1841  42.6679  20.0361
 F5R  H4   H   HCR6  0   0.270  56.1520  42.0255  16.0262
 F5R  H1   H   HCR6  0   0.268  57.4849  45.5059  18.1405
 F5R  H2   H   HCR6  0   0.282  56.9544  46.8970  16.1904
 F5R  H6   H   HNH2  0   0.393  56.5900  41.1753  19.4186
 F5R  H7   H   HNH2  0   0.396  55.5818  41.6098  18.1440
 F5R  H3   H   HCR6  0   0.284  55.6266  43.3929  14.0815

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
 F5R  BR1  C3  single    1.887  0.020  1.887
 F5R  C3   C4  aromatic  1.386  0.020  1.386
 F5R  C3   C2  aromatic  1.388  0.020  1.388
 F5R  C4   C5  aromatic  1.388  0.020  1.388
 F5R  C2   C1  aromatic  1.385  0.020  1.385
 F5R  C5   C6  aromatic  1.392  0.020  1.392
 F5R  C1   C6  aromatic  1.393  0.020  1.393
 F5R  C6   C7  single    1.489  0.020  1.489
 F5R  C7   N2  single    1.366  0.020  1.366
 F5R  C7   N1  double    1.277  0.020  1.277
 F5R  N1   H5  single    0.890  0.020  1.040
 F5R  C4   H3  single    0.930  0.020  1.080
 F5R  C5   H4  single    0.930  0.020  1.080
 F5R  C1   H1  single    0.930  0.020  1.080
 F5R  C2   H2  single    0.930  0.020  1.080
 F5R  N2   H6  single    0.890  0.020  1.040
 F5R  N2   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
 F5R  H5   N1  C7  111.11  3.000
 F5R  H3   C4  C3  121.21  3.000
 F5R  H3   C4  C5  119.69  3.000
 F5R  C3   C4  C5  119.10  3.000
 F5R  H4   C5  C6  120.81  3.000
 F5R  H4   C5  C4  118.20  3.000
 F5R  C6   C5  C4  120.98  3.000
 F5R  C1   C6  C7  119.48  3.000
 F5R  C7   C6  C5  121.80  3.000
 F5R  C1   C6  C5  118.72  3.000
 F5R  N2   C7  C6  115.24  3.000
 F5R  N2   C7  N1  126.22  3.000
 F5R  C6   C7  N1  118.49  3.000
 F5R  H1   C1  C2  119.43  3.000
 F5R  H1   C1  C6  119.52  3.000
 F5R  C2   C1  C6  121.05  3.000
 F5R  H2   C2  C3  121.09  3.000
 F5R  H2   C2  C1  119.80  3.000
 F5R  C3   C2  C1  119.11  3.000
 F5R  BR1  C3  C2  119.47  3.000
 F5R  C2   C3  C4  121.03  3.000
 F5R  BR1  C3  C4  119.50  3.000
 F5R  H7   N2  H6  113.21  3.000
 F5R  H7   N2  C7  118.26  3.000
 F5R  H6   N2  C7  116.94  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
 F5R  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 F5R  CONST_02  C1   C6  C5  C4    0.00   0.0  0
 F5R  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 F5R  CONST_04  C2   C1  C6  C5    0.00   0.0  0
 F5R  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 F5R  CONST_06  C3   C2  C1  C6    0.00   0.0  0
 F5R  CONST_07  C7   C6  C5  C4  180.00   0.0  0
 F5R  CONST_08  BR1  C3  C4  C5  180.00   0.0  0
 F5R  CONST_09  C2   C1  C6  C7  180.00   0.0  0
 F5R  CONST_10  BR1  C3  C2  C1  180.00   0.0  0
 F5R  CONST_11  H2   C2  C3  C4  180.00   0.0  0
 F5R  CONST_12  H1   C1  C6  C5  180.00   0.0  0
 F5R  CONST_13  H3   C4  C5  C6  180.00   0.0  0
 F5R  CONST_14  H4   C5  C6  C1  180.00   0.0  0
 F5R  CONST_15  H6   N2  C7  C6  180.00   0.0  0
 F5R  CONST_17  H5   N1  C7  C6  180.00   0.0  0
 F5R  Var_01    C5   C6  C7  N1  154.11  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
 F5R  plan-1  C4   0.020
 F5R  plan-1  C5   0.020
 F5R  plan-1  C6   0.020
 F5R  plan-1  C7   0.020
 F5R  plan-1  C1   0.020
 F5R  plan-1  C2   0.020
 F5R  plan-1  C3   0.020
 F5R  plan-1  BR1  0.020
 F5R  plan-1  H4   0.020
 F5R  plan-1  H1   0.020
 F5R  plan-1  H2   0.020
 F5R  plan-1  H3   0.020
 F5R  plan-2  N1   0.020
 F5R  plan-2  C6   0.020
 F5R  plan-2  C7   0.020
 F5R  plan-2  N2   0.020
 F5R  plan-2  H5   0.020
 F5R  plan-2  H6   0.020
 F5R  plan-2  H7   0.020

