# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:47:42 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 7-bromo-1-methyl-6-nitroquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=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
 8TG  8TG  7-bromo-1-methyl-6-nitroquinolin-2(1H)-one  ligand  23  16  .  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_8TG
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
 8TG  N1   N   NR6    0  -0.611   2.7524  -0.8138   0.0186
 8TG  C4   C   CR16   0  -0.115   2.6443   1.9692  -0.0104
 8TG  C5   C   CR66   0   0.041   1.4370   1.2013   0.0006
 8TG  C6   C   CR16   0  -0.380   0.1906   1.8061  -0.0035
 8TG  C7   C   CR6    0   0.299  -0.9786   1.0667   0.0067
 8TG  C8   C   CR6    0  -0.135  -0.8971  -0.3377   0.0212
 8TG  C10  C   CR66   0   0.443   1.5263  -0.2021   0.0144
 8TG  C1   C   CH3    0  -0.575   2.8185  -2.2692   0.0332
 8TG  C2   C   CR6    0   0.566   3.9476  -0.0995   0.0101
 8TG  C3   C   CR16   0  -0.439   3.8330   1.3498  -0.0067
 8TG  C9   C   CR16   0  -0.305   0.3417  -0.9489   0.0253
 8TG  BR1  BR  BR     0   0.046  -2.3616  -1.5116   0.0395
 8TG  N2   N   N      1   0.333  -2.2227   1.8162   0.0011
 8TG  O1   O   O     -1  -0.379  -2.1468   3.0239  -0.0023
 8TG  O2   O   O      0  -0.367  -3.2686   1.2161  -0.0001
 8TG  O3   O   O      0  -0.469   5.0257  -0.6688   0.0153
 8TG  H1   H   HCR6   0   0.290   2.5774   3.0494  -0.0229
 8TG  H2   H   HCR6   0   0.315   0.1465   2.8857  -0.0141
 8TG  H3   H   HCH3   0   0.292   3.8561  -2.5779   0.0313
 8TG  H4   H   HCH3   0   0.269   2.3408  -2.6649   0.9284
 8TG  H5   H   HCH3   0   0.268   2.3310  -2.6816  -0.8488
 8TG  H6   H   HCR6   0   0.289   4.7599   1.9057  -0.0156
 8TG  H7   H   HCR6   0   0.323   0.3828  -2.0267   0.0380

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
 8TG  O1   N2   single    1.210  0.020  1.210
 8TG  O2   N2   double    1.206  0.020  1.206
 8TG  N2   C7   single    1.452  0.020  1.452
 8TG  BR1  C8   single    1.877  0.020  1.877
 8TG  C7   C8   aromatic  1.407  0.020  1.407
 8TG  C7   C6   aromatic  1.383  0.020  1.383
 8TG  C8   C9   aromatic  1.381  0.020  1.381
 8TG  C6   C5   aromatic  1.385  0.020  1.385
 8TG  C9   C10  aromatic  1.400  0.020  1.400
 8TG  C5   C10  aromatic  1.406  0.020  1.406
 8TG  C5   C4   single    1.431  0.020  1.431
 8TG  C10  N1   single    1.370  0.020  1.370
 8TG  C4   C3   double    1.340  0.020  1.340
 8TG  N1   C1   single    1.457  0.020  1.457
 8TG  N1   C2   single    1.392  0.020  1.392
 8TG  C3   C2   single    1.454  0.020  1.454
 8TG  C2   O3   double    1.219  0.020  1.219
 8TG  C4   H1   single    0.930  0.020  1.080
 8TG  C6   H2   single    0.930  0.020  1.080
 8TG  C1   H3   single    0.970  0.020  1.090
 8TG  C1   H4   single    0.970  0.020  1.090
 8TG  C1   H5   single    0.970  0.020  1.090
 8TG  C3   H6   single    0.930  0.020  1.080
 8TG  C9   H7   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
 8TG  C2   N1   C1   118.27  3.000
 8TG  C2   N1   C10  122.62  3.000
 8TG  C1   N1   C10  119.11  3.000
 8TG  H1   C4   C3   121.07  3.000
 8TG  H1   C4   C5   118.91  3.000
 8TG  C3   C4   C5   120.02  3.000
 8TG  C10  C5   C6   119.52  3.000
 8TG  C10  C5   C4   118.82  3.000
 8TG  C6   C5   C4   121.66  3.000
 8TG  H2   C6   C7   119.97  3.000
 8TG  H2   C6   C5   118.22  3.000
 8TG  C7   C6   C5   121.81  3.000
 8TG  N2   C7   C8   124.39  3.000
 8TG  C8   C7   C6   118.99  3.000
 8TG  N2   C7   C6   116.63  3.000
 8TG  BR1  C8   C9   115.02  3.000
 8TG  C9   C8   C7   119.58  3.000
 8TG  BR1  C8   C7   125.40  3.000
 8TG  C9   C10  C5   118.59  3.000
 8TG  C5   C10  N1   120.15  3.000
 8TG  C9   C10  N1   121.26  3.000
 8TG  H5   C1   H4   109.38  3.000
 8TG  H5   C1   H3   108.64  3.000
 8TG  H4   C1   H3   108.56  3.000
 8TG  H5   C1   N1   110.48  3.000
 8TG  H4   C1   N1   110.57  3.000
 8TG  H3   C1   N1   109.17  3.000
 8TG  O3   C2   C3   122.36  3.000
 8TG  O3   C2   N1   121.30  3.000
 8TG  C3   C2   N1   116.35  3.000
 8TG  H6   C3   C2   116.44  3.000
 8TG  H6   C3   C4   121.52  3.000
 8TG  C2   C3   C4   122.04  3.000
 8TG  H7   C9   C10  120.05  3.000
 8TG  H7   C9   C8   118.45  3.000
 8TG  C10  C9   C8   121.51  3.000
 8TG  O2   N2   O1   123.44  3.000
 8TG  O2   N2   C7   119.09  3.000
 8TG  O1   N2   C7   117.47  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
 8TG  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 8TG  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 8TG  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 8TG  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 8TG  CONST_05  C10  C9   C8   C7     0.00   0.0  0
 8TG  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 8TG  CONST_07  C3   C2   N1   C10    0.00   0.0  0
 8TG  CONST_08  N2   C7   C6   C5   180.00   0.0  0
 8TG  CONST_09  BR1  C8   C7   C6   180.00   0.0  0
 8TG  CONST_10  BR1  C8   C9   C10  180.00   0.0  0
 8TG  CONST_11  N2   C7   C8   C9   180.00   0.0  0
 8TG  CONST_12  O3   C2   N1   C10  180.00   0.0  0
 8TG  CONST_13  C3   C2   N1   C1   180.00   0.0  0
 8TG  CONST_14  H7   C9   C10  N1     0.00   0.0  0
 8TG  CONST_15  H2   C6   C5   C4     0.00   0.0  0
 8TG  CONST_16  O1   N2   C7   C6     0.00   0.0  0
 8TG  CONST_17  O2   N2   C7   C6   180.00   0.0  0
 8TG  CONST_18  O1   N2   C7   C8   180.00   0.0  0
 8TG  CONST_19  O2   N2   C7   C8     0.00   0.0  0
 8TG  CONST_20  O3   C2   N1   C1     0.00   0.0  0
 8TG  Var_01    H3   C1   N1   C10  179.81  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
 8TG  plan-1  N1   0.020
 8TG  plan-1  C4   0.020
 8TG  plan-1  C5   0.020
 8TG  plan-1  C6   0.020
 8TG  plan-1  C7   0.020
 8TG  plan-1  C8   0.020
 8TG  plan-1  C10  0.020
 8TG  plan-1  C1   0.020
 8TG  plan-1  C2   0.020
 8TG  plan-1  C3   0.020
 8TG  plan-1  C9   0.020
 8TG  plan-1  BR1  0.020
 8TG  plan-1  N2   0.020
 8TG  plan-1  O3   0.020
 8TG  plan-1  H1   0.020
 8TG  plan-1  H2   0.020
 8TG  plan-1  H6   0.020
 8TG  plan-1  H7   0.020
 8TG  plan-2  C7   0.020
 8TG  plan-2  N2   0.020
 8TG  plan-2  O1   0.020
 8TG  plan-2  O2   0.020

