# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:16:00 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-chloranylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(Cl)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
 DKQ  DKQ  4-chloranylbenzenecarboximidamide  ligand  17  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DKQ
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
 DKQ  CL  CL  CL    0  -0.120   3.3129  -0.0216   0.0846
 DKQ  C4  C   CR6   0  -0.043   1.5830  -0.0072   0.0295
 DKQ  C3  C   CR16  0  -0.197   0.9008  -1.1786  -0.2591
 DKQ  C2  C   CR16  0  -0.284  -0.4849  -1.1613  -0.2956
 DKQ  C5  C   CR16  0  -0.200   0.9033   1.1759   0.2769
 DKQ  C6  C   CR16  0  -0.293  -0.4809   1.1799   0.2261
 DKQ  C1  C   CR6   0   0.014  -1.1904   0.0164  -0.0592
 DKQ  C   C   C     0   0.332  -2.6785   0.0522  -0.1266
 DKQ  N1  N   N     0  -0.639  -3.3583   1.0304  -0.5886
 DKQ  N   N   NH2   0  -0.802  -3.2972  -1.0804   0.3083
 DKQ  H1  H   HCR6  0   0.285   1.4391  -2.0949  -0.4582
 DKQ  H2  H   HCR6  0   0.274  -1.0115  -2.0774  -0.5294
 DKQ  H3  H   HCR6  0   0.285   1.4427   2.0830   0.5122
 DKQ  H4  H   HCR6  0   0.274  -1.0080   2.1026   0.4341
 DKQ  H5  H   H     0   0.333  -2.7498   1.7443  -0.9715
 DKQ  H6  H   HNH2  0   0.394  -2.8479  -1.6301   1.0217
 DKQ  H7  H   HNH2  0   0.386  -4.3012  -1.0403   0.3848

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
 DKQ  N1  C   double    1.278  0.020  1.278
 DKQ  C   N   single    1.362  0.020  1.362
 DKQ  C   C1  single    1.490  0.020  1.490
 DKQ  C6  C1  aromatic  1.392  0.020  1.392
 DKQ  C6  C5  aromatic  1.385  0.020  1.385
 DKQ  C1  C2  aromatic  1.393  0.020  1.393
 DKQ  C5  C4  aromatic  1.387  0.020  1.387
 DKQ  C2  C3  aromatic  1.386  0.020  1.386
 DKQ  C4  C3  aromatic  1.386  0.020  1.386
 DKQ  C4  CL  single    1.731  0.020  1.731
 DKQ  C3  H1  single    0.930  0.020  1.080
 DKQ  C2  H2  single    0.930  0.020  1.080
 DKQ  C5  H3  single    0.930  0.020  1.080
 DKQ  C6  H4  single    0.930  0.020  1.080
 DKQ  N1  H5  single    0.890  0.020  1.040
 DKQ  N   H6  single    0.890  0.020  1.040
 DKQ  N   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
 DKQ  C5  C4  C3  121.13  3.000
 DKQ  C3  C4  CL  119.45  3.000
 DKQ  C5  C4  CL  119.42  3.000
 DKQ  H1  C3  C2  120.23  3.000
 DKQ  H1  C3  C4  120.63  3.000
 DKQ  C2  C3  C4  119.14  3.000
 DKQ  H2  C2  C1  120.39  3.000
 DKQ  H2  C2  C3  118.78  3.000
 DKQ  C1  C2  C3  120.82  3.000
 DKQ  H3  C5  C6  120.26  3.000
 DKQ  H3  C5  C4  120.67  3.000
 DKQ  C6  C5  C4  119.06  3.000
 DKQ  H4  C6  C1  120.22  3.000
 DKQ  H4  C6  C5  118.81  3.000
 DKQ  C1  C6  C5  120.95  3.000
 DKQ  C   C1  C6  119.88  3.000
 DKQ  C6  C1  C2  118.89  3.000
 DKQ  C   C1  C2  121.23  3.000
 DKQ  N   C   N1  120.70  3.000
 DKQ  N   C   C1  114.78  3.000
 DKQ  N1  C   C1  124.48  3.000
 DKQ  H5  N1  C   110.89  3.000
 DKQ  H7  N   H6  114.38  3.000
 DKQ  H7  N   C   116.34  3.000
 DKQ  H6  N   C   118.54  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
 DKQ  CONST_01  C1  C6  C5  C4     0.00   0.0  0
 DKQ  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 DKQ  CONST_03  C6  C1  C2  C3     0.00   0.0  0
 DKQ  CONST_04  C6  C5  C4  C3     0.00   0.0  0
 DKQ  CONST_05  C5  C6  C1  C2     0.00   0.0  0
 DKQ  CONST_06  C5  C4  C3  C2     0.00   0.0  0
 DKQ  CONST_07  C6  C5  C4  CL   180.00   0.0  0
 DKQ  CONST_08  C2  C3  C4  CL   180.00   0.0  0
 DKQ  CONST_09  C   C1  C2  C3   180.00   0.0  0
 DKQ  CONST_10  C   C1  C6  C5   180.00   0.0  0
 DKQ  CONST_11  H4  C6  C5  C4   180.00   0.0  0
 DKQ  CONST_12  H2  C2  C3  C4   180.00   0.0  0
 DKQ  CONST_13  H3  C5  C4  C3   180.00   0.0  0
 DKQ  CONST_14  H1  C3  C4  C5   180.00   0.0  0
 DKQ  CONST_15  H5  N1  C   C1     0.00   0.0  0
 DKQ  CONST_17  H7  N   C   C1   180.00   0.0  0
 DKQ  Var_01    N1  C   C1  C2  -142.85  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
 DKQ  plan-1  CL  0.020
 DKQ  plan-1  C4  0.020
 DKQ  plan-1  C3  0.020
 DKQ  plan-1  C2  0.020
 DKQ  plan-1  C5  0.020
 DKQ  plan-1  C6  0.020
 DKQ  plan-1  C1  0.020
 DKQ  plan-1  C   0.020
 DKQ  plan-1  H1  0.020
 DKQ  plan-1  H2  0.020
 DKQ  plan-1  H3  0.020
 DKQ  plan-1  H4  0.020
 DKQ  plan-2  C1  0.020
 DKQ  plan-2  C   0.020
 DKQ  plan-2  N1  0.020
 DKQ  plan-2  N   0.020
 DKQ  plan-2  H5  0.020
 DKQ  plan-2  H6  0.020
 DKQ  plan-2  H7  0.020

