# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:49:30 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: 1-(4-aminophenyl)pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)N2C(=O)C=CC2=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
 SQ4  SQ4  1-(4-aminophenyl)pyrrole-2,5-dione  ligand  22  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SQ4
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
 SQ4  N1  N  NH2   0  -0.858  21.3569  111.8578  14.3673
 SQ4  C4  C  CR6   0   0.325  21.8012  112.9859  13.7272
 SQ4  C5  C  CR16  0  -0.334  21.8899  113.0332  12.3285
 SQ4  C6  C  CR16  0  -0.259  22.3868  114.1539  11.6893
 SQ4  C7  C  CR5   0   0.552  22.5865  117.5285  11.4546
 SQ4  C8  C  CR15  0  -0.311  23.5301  118.4699  10.7857
 SQ4  N   N  NR5   0  -0.694  23.3240  116.3975  11.7675
 SQ4  C   C  CR5   0   0.552  24.6392  116.5494  11.3567
 SQ4  O   O  O     0  -0.392  25.5135  115.7353  11.4942
 SQ4  C1  C  CR6   0   0.284  22.8109  115.2532  12.4241
 SQ4  C2  C  CR16  0  -0.259  22.7270  115.2204  13.8099
 SQ4  C3  C  CR16  0  -0.334  22.2272  114.1055  14.4563
 SQ4  C9  C  CR15  0  -0.311  24.7265  117.8987  10.7276
 SQ4  H1  H  HNH2  0   0.384  21.0053  111.9798  15.3030
 SQ4  H2  H  HNH2  0   0.384  20.7961  111.2215  13.8244
 SQ4  H3  H  HCR6  0   0.263  21.5619  112.1837  11.7420
 SQ4  H4  H  HCR6  0   0.265  22.4416  114.1743  10.6080
 SQ4  H5  H  HCR5  0   0.305  23.2279  119.4421  10.4276
 SQ4  H6  H  HCR6  0   0.264  23.0552  116.0747  14.3890
 SQ4  H7  H  HCR6  0   0.263  22.1671  114.0954  15.5378
 SQ4  H8  H  HCR5  0   0.304  25.6419  118.2899  10.3106
 SQ4  O1  O  O     0  -0.393  21.4181  117.6889  11.6899

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
 SQ4  C9  C   single    1.491  0.020  1.491
 SQ4  C9  C8  double    1.327  0.020  1.327
 SQ4  O   C   double    1.202  0.020  1.202
 SQ4  C   N   single    1.386  0.020  1.386
 SQ4  C8  C7  single    1.491  0.020  1.491
 SQ4  C6  C5  aromatic  1.382  0.020  1.382
 SQ4  C6  C1  aromatic  1.389  0.020  1.389
 SQ4  N   C7  single    1.386  0.020  1.386
 SQ4  N   C1  single    1.416  0.020  1.416
 SQ4  C7  O1  double    1.203  0.020  1.203
 SQ4  C5  C4  aromatic  1.402  0.020  1.402
 SQ4  C1  C2  aromatic  1.389  0.020  1.389
 SQ4  C4  N1  single    1.371  0.020  1.371
 SQ4  C4  C3  aromatic  1.402  0.020  1.402
 SQ4  C2  C3  aromatic  1.382  0.020  1.382
 SQ4  N1  H1  single    0.890  0.020  1.040
 SQ4  N1  H2  single    0.890  0.020  1.040
 SQ4  C5  H3  single    0.930  0.020  1.080
 SQ4  C6  H4  single    0.930  0.020  1.080
 SQ4  C8  H5  single    0.930  0.020  1.080
 SQ4  C2  H6  single    0.930  0.020  1.080
 SQ4  C3  H7  single    0.930  0.020  1.080
 SQ4  C9  H8  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
 SQ4  H2  N1  H1  112.52  3.000
 SQ4  H2  N1  C4  116.66  3.000
 SQ4  H1  N1  C4  116.57  3.000
 SQ4  C3  C4  C5  118.19  3.000
 SQ4  C3  C4  N1  120.84  3.000
 SQ4  C5  C4  N1  120.92  3.000
 SQ4  H3  C5  C6  119.62  3.000
 SQ4  H3  C5  C4  119.63  3.000
 SQ4  C6  C5  C4  120.75  3.000
 SQ4  H4  C6  C1  119.86  3.000
 SQ4  H4  C6  C5  119.68  3.000
 SQ4  C1  C6  C5  120.45  3.000
 SQ4  O1  C7  N   125.57  3.000
 SQ4  O1  C7  C8  128.19  3.000
 SQ4  N   C7  C8  106.24  3.000
 SQ4  H5  C8  C9  128.73  3.000
 SQ4  H5  C8  C7  122.70  3.000
 SQ4  C9  C8  C7  108.56  3.000
 SQ4  C1  N   C   124.75  3.000
 SQ4  C1  N   C7  124.85  3.000
 SQ4  C   N   C7  110.40  3.000
 SQ4  C9  C   O   128.19  3.000
 SQ4  O   C   N   125.57  3.000
 SQ4  C9  C   N   106.24  3.000
 SQ4  C2  C1  N   120.25  3.000
 SQ4  C2  C1  C6  119.40  3.000
 SQ4  N   C1  C6  120.35  3.000
 SQ4  H6  C2  C3  119.72  3.000
 SQ4  H6  C2  C1  119.78  3.000
 SQ4  C3  C2  C1  120.50  3.000
 SQ4  H7  C3  C2  119.64  3.000
 SQ4  H7  C3  C4  119.66  3.000
 SQ4  C2  C3  C4  120.71  3.000
 SQ4  H8  C9  C   122.72  3.000
 SQ4  H8  C9  C8  128.72  3.000
 SQ4  C   C9  C8  108.56  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
 SQ4  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 SQ4  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 SQ4  CONST_03  C2  C1  C6  C5    0.00   0.0  0
 SQ4  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 SQ4  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 SQ4  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 SQ4  CONST_07  N   C1  C6  C5  180.00   0.0  0
 SQ4  CONST_08  C3  C2  C1  N   180.00   0.0  0
 SQ4  CONST_09  C   N   C7  C8    0.00   0.0  0
 SQ4  CONST_10  C1  N   C7  C8  180.00   0.0  0
 SQ4  CONST_11  C6  C5  C4  N1  180.00   0.0  0
 SQ4  CONST_12  C2  C3  C4  N1  180.00   0.0  0
 SQ4  CONST_13  O1  C7  N   C   180.00   0.0  0
 SQ4  CONST_14  O1  C7  N   C1    0.00   0.0  0
 SQ4  CONST_15  H4  C6  C5  C4  180.00   0.0  0
 SQ4  CONST_16  H6  C2  C3  C4  180.00   0.0  0
 SQ4  CONST_17  H7  C3  C4  C5  180.00   0.0  0
 SQ4  CONST_18  H3  C5  C6  C1  180.00   0.0  0
 SQ4  Var_01    C   N   C1  C6  -84.48  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
 SQ4  plan-1  C7  0.020
 SQ4  plan-1  C8  0.020
 SQ4  plan-1  N   0.020
 SQ4  plan-1  C   0.020
 SQ4  plan-1  O   0.020
 SQ4  plan-1  C1  0.020
 SQ4  plan-1  C9  0.020
 SQ4  plan-1  H5  0.020
 SQ4  plan-1  H8  0.020
 SQ4  plan-1  O1  0.020
 SQ4  plan-2  N1  0.020
 SQ4  plan-2  C4  0.020
 SQ4  plan-2  C5  0.020
 SQ4  plan-2  C6  0.020
 SQ4  plan-2  N   0.020
 SQ4  plan-2  C1  0.020
 SQ4  plan-2  C2  0.020
 SQ4  plan-2  C3  0.020
 SQ4  plan-2  H3  0.020
 SQ4  plan-2  H4  0.020
 SQ4  plan-2  H6  0.020
 SQ4  plan-2  H7  0.020
 SQ4  plan-3  N1  0.020
 SQ4  plan-3  C4  0.020
 SQ4  plan-3  H1  0.020
 SQ4  plan-3  H2  0.020

