# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:35:00 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2
#
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
 BR6  BR6  4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide  ligand  30  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BR6
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
 BR6  BR    BR  BR    0  -0.047  -5.6762   0.1256  -0.0489
 BR6  C1    C   CR6   0  -0.123  -3.7982  -0.0639  -0.0094
 BR6  N1    N   N     0  -0.408   0.3461  -0.5519   0.0584
 BR6  C2    C   CR16  0  -0.220  -3.2089  -1.1685  -0.6095
 BR6  N2    N   NH2   0  -0.821   7.5618   0.8332  -0.5778
 BR6  C3    C   CR16  0  -0.300  -1.8321  -1.3079  -0.5644
 BR6  N3    N   N     0  -0.647   7.3497  -1.1045   0.7503
 BR6  C4    C   CR16  0  -0.221  -3.0270   0.8933   0.6333
 BR6  C5    C   CR16  0  -0.296  -1.6485   0.7513   0.6599
 BR6  C6    C   CR6   0   0.255  -1.0322  -0.3438   0.0502
 BR6  C7    C   C1    0  -0.058   1.1391   0.4346  -0.0485
 BR6  C8    C   CR6   0   0.060   2.5904   0.2719   0.0003
 BR6  C9    C   CR16  0  -0.272   3.1898  -0.9770   0.1862
 BR6  C10   C   CR16  0  -0.254   4.5644  -1.0919   0.2186
 BR6  C11   C   CR6   0   0.045   5.3788   0.0314   0.0561
 BR6  C12   C   C     0   0.337   6.8591  -0.1300   0.0863
 BR6  C13   C   CR16  0  -0.278   4.7822   1.2771  -0.1194
 BR6  C14   C   CR16  0  -0.281   3.4009   1.3946  -0.1451
 BR6  H2    H   HCR6  0   0.282  -3.8071  -1.9229  -1.1024
 BR6  HN2   H   HNH2  0   0.396   7.1245   1.2910  -1.3609
 BR6  HN2A  H   HNH2  0   0.393   8.5503   0.6810  -0.7013
 BR6  H3    H   HCR6  0   0.270  -1.3646  -2.1716  -1.0190
 BR6  HN3   H   H     0   0.326   8.3632  -1.1285   0.6735
 BR6  H4    H   HCR6  0   0.283  -3.4846   1.7450   1.1182
 BR6  H5    H   HCR6  0   0.279  -1.0565   1.4906   1.1843
 BR6  H7    H   H     0   0.247   0.7814   1.4583  -0.1999
 BR6  H9    H   HCR6  0   0.261   2.5694  -1.8562   0.3010
 BR6  H10   H   HCR6  0   0.261   5.0232  -2.0607   0.3611
 BR6  H13   H   HCR6  0   0.266   5.3861   2.1693  -0.2192
 BR6  H14   H   HCR6  0   0.264   2.9512   2.3710  -0.2795

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
 BR6  BR   C1    single    1.888  0.020  1.888
 BR6  C2   C1    aromatic  1.388  0.020  1.388
 BR6  C2   C3    aromatic  1.385  0.020  1.385
 BR6  C1   C4    aromatic  1.387  0.020  1.387
 BR6  C3   C6    aromatic  1.395  0.020  1.395
 BR6  C4   C5    aromatic  1.386  0.020  1.386
 BR6  C6   C5    aromatic  1.397  0.020  1.397
 BR6  C6   N1    single    1.394  0.020  1.394
 BR6  C7   N1    double    1.270  0.020  1.270
 BR6  C7   C8    single    1.461  0.020  1.461
 BR6  C8   C14   aromatic  1.392  0.020  1.392
 BR6  C8   C9    aromatic  1.398  0.020  1.398
 BR6  C14  C13   aromatic  1.386  0.020  1.386
 BR6  C9   C10   aromatic  1.380  0.020  1.380
 BR6  C13  C11   aromatic  1.392  0.020  1.392
 BR6  C10  C11   aromatic  1.397  0.020  1.397
 BR6  C11  C12   single    1.489  0.020  1.489
 BR6  C12  N2    single    1.365  0.020  1.365
 BR6  C12  N3    double    1.277  0.020  1.277
 BR6  C2   H2    single    0.930  0.020  1.080
 BR6  N2   HN2   single    0.890  0.020  1.040
 BR6  N2   HN2A  single    0.890  0.020  1.040
 BR6  C3   H3    single    0.930  0.020  1.080
 BR6  N3   HN3   single    0.890  0.020  1.040
 BR6  C4   H4    single    0.930  0.020  1.080
 BR6  C5   H5    single    0.930  0.020  1.080
 BR6  C7   H7    single    0.930  0.020  1.080
 BR6  C9   H9    single    0.930  0.020  1.080
 BR6  C10  H10   single    0.930  0.020  1.080
 BR6  C13  H13   single    0.930  0.020  1.080
 BR6  C14  H14   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
 BR6  C4    C1   C2   120.88  3.000
 BR6  C4    C1   BR   119.57  3.000
 BR6  C2    C1   BR   119.54  3.000
 BR6  C7    N1   C6   120.06  3.000
 BR6  H2    C2   C3   119.64  3.000
 BR6  H2    C2   C1   121.13  3.000
 BR6  C3    C2   C1   119.22  3.000
 BR6  HN2A  N2   HN2  113.54  3.000
 BR6  HN2A  N2   C12  117.26  3.000
 BR6  HN2   N2   C12  118.40  3.000
 BR6  H3    C3   C6   119.27  3.000
 BR6  H3    C3   C2   119.75  3.000
 BR6  C6    C3   C2   120.98  3.000
 BR6  HN3   N3   C12  111.20  3.000
 BR6  H4    C4   C5   119.53  3.000
 BR6  H4    C4   C1   121.05  3.000
 BR6  C5    C4   C1   119.41  3.000
 BR6  H5    C5   C6   120.37  3.000
 BR6  H5    C5   C4   118.89  3.000
 BR6  C6    C5   C4   120.72  3.000
 BR6  C5    C6   C3   118.76  3.000
 BR6  C5    C6   N1   123.42  3.000
 BR6  C3    C6   N1   117.79  3.000
 BR6  H7    C7   C8   115.67  3.000
 BR6  H7    C7   N1   122.26  3.000
 BR6  C8    C7   N1   122.06  3.000
 BR6  C14   C8   C9   119.00  3.000
 BR6  C9    C8   C7   121.99  3.000
 BR6  C14   C8   C7   119.01  3.000
 BR6  H9    C9   C10  120.07  3.000
 BR6  H9    C9   C8   119.62  3.000
 BR6  C10   C9   C8   120.31  3.000
 BR6  H10   C10  C11  119.24  3.000
 BR6  H10   C10  C9   120.02  3.000
 BR6  C11   C10  C9   120.74  3.000
 BR6  C13   C11  C12  121.70  3.000
 BR6  C12   C11  C10  119.33  3.000
 BR6  C13   C11  C10  118.97  3.000
 BR6  C11   C12  N3   118.36  3.000
 BR6  N3    C12  N2   126.42  3.000
 BR6  C11   C12  N2   115.18  3.000
 BR6  H13   C13  C14  118.98  3.000
 BR6  H13   C13  C11  120.68  3.000
 BR6  C14   C13  C11  120.33  3.000
 BR6  H14   C14  C13  119.49  3.000
 BR6  H14   C14  C8   119.87  3.000
 BR6  C13   C14  C8   120.64  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
 BR6  CONST_01  C6    C3   C2   C1     0.00   0.0  0
 BR6  CONST_02  C6    C5   C4   C1     0.00   0.0  0
 BR6  CONST_03  C5    C4   C1   C2     0.00   0.0  0
 BR6  CONST_04  C5    C6   C3   C2     0.00   0.0  0
 BR6  CONST_05  C4    C1   C2   C3     0.00   0.0  0
 BR6  CONST_06  C4    C5   C6   C3     0.00   0.0  0
 BR6  CONST_07  C11   C13  C14  C8     0.00   0.0  0
 BR6  CONST_08  C11   C10  C9   C8     0.00   0.0  0
 BR6  CONST_09  C13   C14  C8   C9     0.00   0.0  0
 BR6  CONST_10  C13   C11  C10  C9     0.00   0.0  0
 BR6  CONST_11  C14   C8   C9   C10    0.00   0.0  0
 BR6  CONST_12  C14   C13  C11  C10    0.00   0.0  0
 BR6  CONST_13  C3    C2   C1   BR   180.00   0.0  0
 BR6  CONST_14  C5    C4   C1   BR   180.00   0.0  0
 BR6  CONST_15  C2    C3   C6   N1   180.00   0.0  0
 BR6  CONST_16  C4    C5   C6   N1   180.00   0.0  0
 BR6  CONST_17  C13   C14  C8   C7   180.00   0.0  0
 BR6  CONST_18  C10   C9   C8   C7   180.00   0.0  0
 BR6  CONST_19  C12   C11  C10  C9   180.00   0.0  0
 BR6  CONST_20  C14   C13  C11  C12  180.00   0.0  0
 BR6  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 BR6  CONST_22  H5    C5   C4   C1   180.00   0.0  0
 BR6  CONST_23  H4    C4   C1   C2   180.00   0.0  0
 BR6  CONST_24  H2    C2   C1   C4   180.00   0.0  0
 BR6  CONST_25  H13   C13  C14  C8   180.00   0.0  0
 BR6  CONST_26  H10   C10  C9   C8   180.00   0.0  0
 BR6  CONST_27  H14   C14  C8   C9   180.00   0.0  0
 BR6  CONST_28  H9    C9   C10  C11  180.00   0.0  0
 BR6  CONST_30  HN2A  N2   C12  C11  180.00   0.0  0
 BR6  CONST_31  HN3   N3   C12  C11  180.00   0.0  0
 BR6  Var_01    C8    C7   N1   C6   177.89   0.0  2
 BR6  Var_02    C14   C8   C7   N1   178.97  30.0  2
 BR6  Var_03    C13   C11  C12  N2   -25.39  30.0  2

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
 BR6  plan-1  BR    0.020
 BR6  plan-1  C1    0.020
 BR6  plan-1  N1    0.020
 BR6  plan-1  C2    0.020
 BR6  plan-1  C3    0.020
 BR6  plan-1  C4    0.020
 BR6  plan-1  C5    0.020
 BR6  plan-1  C6    0.020
 BR6  plan-1  H2    0.020
 BR6  plan-1  H3    0.020
 BR6  plan-1  H4    0.020
 BR6  plan-1  H5    0.020
 BR6  plan-2  C7    0.020
 BR6  plan-2  C8    0.020
 BR6  plan-2  C9    0.020
 BR6  plan-2  C10   0.020
 BR6  plan-2  C11   0.020
 BR6  plan-2  C12   0.020
 BR6  plan-2  C13   0.020
 BR6  plan-2  C14   0.020
 BR6  plan-2  H9    0.020
 BR6  plan-2  H10   0.020
 BR6  plan-2  H13   0.020
 BR6  plan-2  H14   0.020
 BR6  plan-3  N2    0.020
 BR6  plan-3  N3    0.020
 BR6  plan-3  C11   0.020
 BR6  plan-3  C12   0.020
 BR6  plan-3  HN2   0.020
 BR6  plan-3  HN2A  0.020
 BR6  plan-3  HN3   0.020
 BR6  plan-4  N1    0.020
 BR6  plan-4  C6    0.020
 BR6  plan-4  C7    0.020
 BR6  plan-4  C8    0.020
 BR6  plan-4  H7    0.020

