# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:33:11 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(cn1Cc2ccc(F)cc2)[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
 QTV  QTV  1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole  ligand  27  17  .  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_QTV
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
 QTV  N1   N  N      0  -0.347  35.4294  30.3442  23.7383
 QTV  N3   N  NR5    0  -0.331  33.4730  29.6719  22.9798
 QTV  C4   C  CR15   0  -0.182  33.2606  30.0268  24.2668
 QTV  C5   C  CH2    0  -0.404  32.4638  29.1890  22.0513
 QTV  C6   C  CR6    0   0.259  32.1209  30.2070  20.9962
 QTV  C7   C  CR16   0  -0.323  32.1913  29.8712  19.6499
 QTV  C8   C  CR16   0  -0.364  31.8678  30.7934  18.6638
 QTV  C10  C  CR16   0  -0.372  31.4011  32.4302  20.3813
 QTV  C11  C  CR16   0  -0.347  31.7200  31.4926  21.3502
 QTV  C2   C  CR5    0   0.484  34.7956  29.8805  22.6956
 QTV  C3   C  CR5    0   0.296  34.4897  30.4371  24.7051
 QTV  C9   C  CR6    0   0.485  31.4832  32.0620  19.0507
 QTV  F1   F  F      0  -0.304  31.1807  32.9714  18.1099
 QTV  N2   N  N      1   0.290  34.7920  30.9049  26.0094
 QTV  O1   O  O      0  -0.465  33.8804  30.9491  26.8104
 QTV  O2   O  O     -1  -0.354  35.9304  31.2316  26.2535
 QTV  H1   H  HCR5   0   0.341  32.2971  29.9583  24.7429
 QTV  H2   H  HCH2   0   0.286  31.5855  28.9255  22.6399
 QTV  H3   H  HCH2   0   0.301  32.8249  28.2684  21.5924
 QTV  H4   H  HCR6   0   0.250  32.5108  28.8786  19.3575
 QTV  H5   H  HCR6   0   0.292  31.9272  30.5306  17.6160
 QTV  H6   H  HCR6   0   0.294  31.0911  33.4294  20.6568
 QTV  H7   H  HCH3   0   0.267  36.4710  29.7184  21.4249
 QTV  H8   H  HCH3   0   0.249  35.1724  28.5874  21.0317
 QTV  H9   H  HCH3   0   0.292  35.0132  30.2877  20.6076
 QTV  H10  H  HCR6   0   0.212  31.6528  31.7780  22.3931
 QTV  C1   C  CH3    0  -0.802  35.3919  29.6022  21.3672

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
 QTV  F1   C9   single    1.343  0.020  1.343
 QTV  C8   C9   aromatic  1.381  0.020  1.381
 QTV  C8   C7   aromatic  1.388  0.020  1.388
 QTV  C9   C10  aromatic  1.383  0.020  1.383
 QTV  C7   C6   aromatic  1.389  0.020  1.389
 QTV  C10  C11  aromatic  1.386  0.020  1.386
 QTV  C6   C11  aromatic  1.392  0.020  1.392
 QTV  C6   C5   single    1.506  0.020  1.506
 QTV  C1   C2   single    1.482  0.020  1.482
 QTV  C5   N3   single    1.454  0.020  1.454
 QTV  C2   N3   aromatic  1.369  0.020  1.369
 QTV  C2   N1   aromatic  1.305  0.020  1.305
 QTV  N3   C4   aromatic  1.352  0.020  1.352
 QTV  N1   C3   aromatic  1.351  0.020  1.351
 QTV  C4   C3   aromatic  1.368  0.020  1.368
 QTV  C3   N2   single    1.418  0.020  1.418
 QTV  N2   O2   single    1.209  0.020  1.209
 QTV  N2   O1   double    1.214  0.020  1.214
 QTV  C4   H1   single    0.930  0.020  1.080
 QTV  C5   H2   single    0.970  0.020  1.090
 QTV  C5   H3   single    0.970  0.020  1.090
 QTV  C7   H4   single    0.930  0.020  1.080
 QTV  C8   H5   single    0.930  0.020  1.080
 QTV  C10  H6   single    0.930  0.020  1.080
 QTV  C1   H7   single    0.970  0.020  1.090
 QTV  C1   H8   single    0.970  0.020  1.090
 QTV  C1   H9   single    0.970  0.020  1.090
 QTV  C11  H10  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
 QTV  C3   N1   C2   104.97  3.000
 QTV  C2   N3   C5   126.07  3.000
 QTV  C2   N3   C4   108.02  3.000
 QTV  C5   N3   C4   125.89  3.000
 QTV  H1   C4   C3   132.95  3.000
 QTV  H1   C4   N3   123.01  3.000
 QTV  C3   C4   N3   104.05  3.000
 QTV  H3   C5   H2   106.87  3.000
 QTV  H3   C5   C6   110.57  3.000
 QTV  H2   C5   C6   111.01  3.000
 QTV  H3   C5   N3   108.62  3.000
 QTV  H2   C5   N3   107.15  3.000
 QTV  C6   C5   N3   112.40  3.000
 QTV  C11  C6   C7   118.96  3.000
 QTV  C11  C6   C5   120.77  3.000
 QTV  C7   C6   C5   120.27  3.000
 QTV  H4   C7   C8   119.07  3.000
 QTV  H4   C7   C6   119.87  3.000
 QTV  C8   C7   C6   121.05  3.000
 QTV  H5   C8   C9   120.65  3.000
 QTV  H5   C8   C7   120.91  3.000
 QTV  C9   C8   C7   118.43  3.000
 QTV  H6   C10  C9   120.53  3.000
 QTV  H6   C10  C11  120.86  3.000
 QTV  C9   C10  C11  118.62  3.000
 QTV  H10  C11  C10  118.73  3.000
 QTV  H10  C11  C6   120.39  3.000
 QTV  C10  C11  C6   120.88  3.000
 QTV  C1   C2   N3   123.10  3.000
 QTV  N3   C2   N1   110.95  3.000
 QTV  C1   C2   N1   125.95  3.000
 QTV  N2   C3   C4   125.82  3.000
 QTV  N2   C3   N1   122.16  3.000
 QTV  C4   C3   N1   112.02  3.000
 QTV  F1   C9   C10  118.70  3.000
 QTV  C10  C9   C8   122.05  3.000
 QTV  F1   C9   C8   119.24  3.000
 QTV  O2   N2   O1   124.31  3.000
 QTV  O1   N2   C3   117.30  3.000
 QTV  O2   N2   C3   118.39  3.000
 QTV  H9   C1   H8   107.48  3.000
 QTV  H9   C1   H7   108.33  3.000
 QTV  H8   C1   H7   108.39  3.000
 QTV  H9   C1   C2   111.49  3.000
 QTV  H8   C1   C2   111.67  3.000
 QTV  H7   C1   C2   109.38  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
 QTV  CONST_01  C4   N3   C2   N1     0.00   0.0  0
 QTV  CONST_02  N3   C4   C3   N1     0.00   0.0  0
 QTV  CONST_03  C3   N1   C2   N3     0.00   0.0  0
 QTV  CONST_04  C2   N1   C3   C4     0.00   0.0  0
 QTV  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 QTV  CONST_06  C9   C10  C11  C6     0.00   0.0  0
 QTV  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 QTV  CONST_08  C10  C11  C6   C7     0.00   0.0  0
 QTV  CONST_09  C11  C10  C9   C8     0.00   0.0  0
 QTV  CONST_10  C11  C6   C7   C8     0.00   0.0  0
 QTV  CONST_11  C3   C4   N3   C2     0.00   0.0  0
 QTV  CONST_12  C5   N3   C2   N1   180.00   0.0  0
 QTV  CONST_13  N2   C3   C4   N3   180.00   0.0  0
 QTV  CONST_14  C1   C2   N3   C4   180.00   0.0  0
 QTV  CONST_15  C8   C7   C6   C5   180.00   0.0  0
 QTV  CONST_16  C10  C11  C6   C5   180.00   0.0  0
 QTV  CONST_17  C3   C4   N3   C5   180.00   0.0  0
 QTV  CONST_18  F1   C9   C8   C7   180.00   0.0  0
 QTV  CONST_19  C3   N1   C2   C1   180.00   0.0  0
 QTV  CONST_20  F1   C9   C10  C11  180.00   0.0  0
 QTV  CONST_21  N2   C3   N1   C2   180.00   0.0  0
 QTV  CONST_22  H1   C4   C3   N1   180.00   0.0  0
 QTV  CONST_23  H5   C8   C7   C6   180.00   0.0  0
 QTV  CONST_24  H6   C10  C11  C6   180.00   0.0  0
 QTV  CONST_25  H10  C11  C6   C7   180.00   0.0  0
 QTV  CONST_26  H4   C7   C6   C11  180.00   0.0  0
 QTV  CONST_27  O2   N2   C3   N1     0.00   0.0  0
 QTV  CONST_28  O1   N2   C3   N1   180.00   0.0  0
 QTV  CONST_29  O2   N2   C3   C4   180.00   0.0  0
 QTV  CONST_30  O1   N2   C3   C4     0.00   0.0  0
 QTV  Var_01    C7   C6   C5   N3   126.22  30.0  3
 QTV  Var_02    C6   C5   N3   C4   107.92  30.0  2
 QTV  Var_03    H7   C1   C2   N1     7.43  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
 QTV  plan-1  N1   0.020
 QTV  plan-1  N3   0.020
 QTV  plan-1  C4   0.020
 QTV  plan-1  C5   0.020
 QTV  plan-1  C2   0.020
 QTV  plan-1  C3   0.020
 QTV  plan-1  N2   0.020
 QTV  plan-1  H1   0.020
 QTV  plan-1  C1   0.020
 QTV  plan-2  C5   0.020
 QTV  plan-2  C6   0.020
 QTV  plan-2  C7   0.020
 QTV  plan-2  C8   0.020
 QTV  plan-2  C10  0.020
 QTV  plan-2  C11  0.020
 QTV  plan-2  C9   0.020
 QTV  plan-2  F1   0.020
 QTV  plan-2  H4   0.020
 QTV  plan-2  H5   0.020
 QTV  plan-2  H6   0.020
 QTV  plan-2  H10  0.020
 QTV  plan-3  C3   0.020
 QTV  plan-3  N2   0.020
 QTV  plan-3  O1   0.020
 QTV  plan-3  O2   0.020

