# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:37:09 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-(4-chlorophenyl)imidazole-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)N2C(=O)C=NC2=O
#
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
 SQ7  SQ7  3-(4-chlorophenyl)imidazole-2,4-dione  ligand  19  14  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SQ7
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
 SQ7  N1  N   N     0  -0.389  23.6904  118.5975  11.2981
 SQ7  C4  C   CR5   0   0.656  22.8244  117.6302  11.8933
 SQ7  C5  C   CR15  0  -0.076  24.7413  117.9856  10.9460
 SQ7  C6  C   CR5   0   0.503  24.6840  116.5148  11.2771
 SQ7  C7  C   CR16  0  -0.266  22.6742  115.0614  13.7403
 SQ7  C8  C   CR16  0  -0.214  22.1303  113.8896  14.2406
 SQ7  N   N   NR5   0  -0.684  23.4490  116.3886  11.8677
 SQ7  C   C   CR6   0  -0.033  21.8292  112.8560  13.3664
 SQ7  O   O   O     0  -0.365  21.7416  117.8657  12.3344
 SQ7  C1  C   CR16  0  -0.213  22.0555  112.9754  12.0038
 SQ7  C2  C   CR16  0  -0.268  22.5860  114.1556  11.5080
 SQ7  C3  C   CR6   0   0.331  22.8948  115.1918  12.3768
 SQ7  O1  O   O     0  -0.359  25.5035  115.6644  11.0801
 SQ7  H1  H   HCR5  0   0.329  25.5882  118.4573  10.4638
 SQ7  H2  H   HCR6  0   0.288  22.9282  115.8665  14.4170
 SQ7  H3  H   HCR6  0   0.292  21.9531  113.7840  15.3017
 SQ7  H4  H   HCR6  0   0.291  21.8156  112.1642  11.3307
 SQ7  H5  H   HCR6  0   0.288  22.7481  114.2655  10.4441
 SQ7  CL  CL  CL    0  -0.114  21.1578  111.3890  13.9895

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
 SQ7  O1  C6  double    1.197  0.020  1.197
 SQ7  C5  C6  single    1.509  0.020  1.509
 SQ7  C5  N1  double    1.266  0.020  1.266
 SQ7  C6  N   single    1.375  0.020  1.375
 SQ7  N1  C4  single    1.428  0.020  1.428
 SQ7  C2  C1  aromatic  1.386  0.020  1.386
 SQ7  C2  C3  aromatic  1.387  0.020  1.387
 SQ7  N   C4  single    1.390  0.020  1.390
 SQ7  N   C3  single    1.414  0.020  1.414
 SQ7  C1  C   aromatic  1.386  0.020  1.386
 SQ7  C4  O   double    1.193  0.020  1.193
 SQ7  C3  C7  aromatic  1.387  0.020  1.387
 SQ7  C   CL  single    1.729  0.020  1.729
 SQ7  C   C8  aromatic  1.387  0.020  1.387
 SQ7  C7  C8  aromatic  1.385  0.020  1.385
 SQ7  C5  H1  single    0.930  0.020  1.080
 SQ7  C7  H2  single    0.930  0.020  1.080
 SQ7  C8  H3  single    0.930  0.020  1.080
 SQ7  C1  H4  single    0.930  0.020  1.080
 SQ7  C2  H5  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
 SQ7  C5  N1  C4  106.97  3.000
 SQ7  O   C4  N   126.24  3.000
 SQ7  O   C4  N1  124.81  3.000
 SQ7  N   C4  N1  108.95  3.000
 SQ7  H1  C5  C6  123.52  3.000
 SQ7  H1  C5  N1  124.23  3.000
 SQ7  C6  C5  N1  112.25  3.000
 SQ7  O1  C6  N   128.34  3.000
 SQ7  N   C6  C5  102.58  3.000
 SQ7  O1  C6  C5  129.07  3.000
 SQ7  H2  C7  C3  120.49  3.000
 SQ7  H2  C7  C8  119.72  3.000
 SQ7  C3  C7  C8  119.79  3.000
 SQ7  H3  C8  C   120.68  3.000
 SQ7  H3  C8  C7  120.10  3.000
 SQ7  C   C8  C7  119.21  3.000
 SQ7  C3  N   C6  125.77  3.000
 SQ7  C3  N   C4  124.98  3.000
 SQ7  C6  N   C4  109.25  3.000
 SQ7  CL  C   C1  119.37  3.000
 SQ7  CL  C   C8  119.30  3.000
 SQ7  C1  C   C8  121.32  3.000
 SQ7  H4  C1  C2  120.08  3.000
 SQ7  H4  C1  C   120.74  3.000
 SQ7  C2  C1  C   119.18  3.000
 SQ7  H5  C2  C3  120.45  3.000
 SQ7  H5  C2  C1  119.72  3.000
 SQ7  C3  C2  C1  119.83  3.000
 SQ7  C2  C3  N   119.61  3.000
 SQ7  N   C3  C7  119.73  3.000
 SQ7  C2  C3  C7  120.66  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
 SQ7  CONST_01  C1  C2  C3  C7    0.00   0.0  0
 SQ7  CONST_02  C1  C   C8  C7    0.00   0.0  0
 SQ7  CONST_03  C2  C1  C   C8    0.00   0.0  0
 SQ7  CONST_04  C2  C3  C7  C8    0.00   0.0  0
 SQ7  CONST_05  C3  C2  C1  C     0.00   0.0  0
 SQ7  CONST_06  C3  C7  C8  C     0.00   0.0  0
 SQ7  CONST_07  N   C3  C7  C8  180.00   0.0  0
 SQ7  CONST_08  C1  C2  C3  N   180.00   0.0  0
 SQ7  CONST_09  N   C6  C5  N1    0.00   0.0  0
 SQ7  CONST_10  C6  N   C4  N1    0.00   0.0  0
 SQ7  CONST_11  C3  N   C4  N1  180.00   0.0  0
 SQ7  CONST_12  C6  C5  N1  C4    0.00   0.0  0
 SQ7  CONST_13  C5  C6  N   C4    0.00   0.0  0
 SQ7  CONST_14  C3  N   C6  C5  180.00   0.0  0
 SQ7  CONST_15  N   C4  N1  C5    0.00   0.0  0
 SQ7  CONST_16  CL  C   C8  C7  180.00   0.0  0
 SQ7  CONST_17  CL  C   C1  C2  180.00   0.0  0
 SQ7  CONST_18  O   C4  N1  C5  180.00   0.0  0
 SQ7  CONST_19  O   C4  N   C6  180.00   0.0  0
 SQ7  CONST_20  C3  N   C4  O     0.00   0.0  0
 SQ7  CONST_21  H5  C2  C3  C7  180.00   0.0  0
 SQ7  CONST_22  H4  C1  C   C8  180.00   0.0  0
 SQ7  CONST_23  H2  C7  C3  N     0.00   0.0  0
 SQ7  CONST_24  H3  C8  C   C1  180.00   0.0  0
 SQ7  Var_01    C2  C3  N   C4  114.51  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
 SQ7  plan-1  N1  0.020
 SQ7  plan-1  C4  0.020
 SQ7  plan-1  C5  0.020
 SQ7  plan-1  C6  0.020
 SQ7  plan-1  N   0.020
 SQ7  plan-1  O   0.020
 SQ7  plan-1  C3  0.020
 SQ7  plan-1  O1  0.020
 SQ7  plan-1  H1  0.020
 SQ7  plan-2  C7  0.020
 SQ7  plan-2  C8  0.020
 SQ7  plan-2  N   0.020
 SQ7  plan-2  C   0.020
 SQ7  plan-2  C1  0.020
 SQ7  plan-2  C2  0.020
 SQ7  plan-2  C3  0.020
 SQ7  plan-2  H2  0.020
 SQ7  plan-2  H3  0.020
 SQ7  plan-2  H4  0.020
 SQ7  plan-2  H5  0.020
 SQ7  plan-2  CL  0.020

