# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:39:40 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1
#
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
 FOV  FOV  N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline  ligand  32  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FOV
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
 FOV  O4   O   O     0  -0.364  -0.6328  -0.6650   2.4030
 FOV  N1   N   N     0   0.335  -0.7536  -0.9735   1.2415
 FOV  O3   O   O     0  -0.354  -1.5001  -1.8289   0.8324
 FOV  C3   C   CR6   0   0.190   0.0864  -0.2980   0.2697
 FOV  C2   C   CR16  0  -0.232   1.3975  -0.0736   0.6475
 FOV  C4   C   CR6   0   0.426  -0.3819   0.0237  -1.0205
 FOV  N2   N   NH1   0  -0.770  -1.6745  -0.0735  -1.4250
 FOV  C11  C   CR6   0   0.342  -2.8176   0.1252  -0.6463
 FOV  C10  C   CR16  0  -0.279  -3.9778  -0.5645  -0.9844
 FOV  C9   C   CR6   0  -0.014  -5.1266  -0.3404  -0.2465
 FOV  CL1  CL  CL    0  -0.104  -6.5685  -1.1949  -0.6639
 FOV  C12  C   CR16  0  -0.466  -2.8158   1.0322   0.4100
 FOV  C13  C   CR6   0   0.553  -3.9823   1.1974   1.1280
 FOV  F4   F   F     0  -0.305  -3.9842   2.0650   2.1447
 FOV  C8   C   CR16  0  -0.386  -5.1553   0.5316   0.8308
 FOV  C5   C   CR16  0  -0.349   0.5723   0.4875  -1.9454
 FOV  C6   C   CR16  0  -0.187   1.8853   0.6713  -1.5985
 FOV  C1   C   CR6   0  -0.258   2.2928   0.4076  -0.2884
 FOV  S1   S   S     0   1.120   3.9554   0.6805   0.1781
 FOV  O1   O   OS    0  -0.620   4.5596   1.6653  -0.6991
 FOV  O2   O   OS    0  -0.620   4.0607   0.7797   1.6220
 FOV  C7   C   CT    0   0.867   4.7551  -0.9304  -0.2625
 FOV  F1   F   F     0  -0.272   4.6490  -1.1357  -1.5645
 FOV  F2   F   F     0  -0.273   6.0298  -0.8807   0.0790
 FOV  F3   F   F     0  -0.272   4.1588  -1.9157   0.3867
 FOV  H1   H   HCR6  0   0.327   1.7142  -0.3100   1.6546
 FOV  H2   H   HNH1  0   0.427  -1.8196  -0.0685  -2.4243
 FOV  H3   H   HCR6  0   0.301  -3.9732  -1.2730  -1.8006
 FOV  H4   H   HCR6  0   0.312  -1.9460   1.6305   0.6518
 FOV  H5   H   HCR6  0   0.305  -6.0523   0.6937   1.4121
 FOV  H6   H   HCR6  0   0.306   0.2454   0.7376  -2.9461
 FOV  H7   H   HCR6  0   0.310   2.5776   1.0528  -2.3364

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
 FOV  O4   N1   double    1.208  0.020  1.208
 FOV  O3   N1   double    1.207  0.020  1.207
 FOV  N1   C3   single    1.451  0.020  1.451
 FOV  N2   C11  single    1.397  0.020  1.397
 FOV  N2   C4   single    1.358  0.020  1.358
 FOV  C12  C11  aromatic  1.392  0.020  1.392
 FOV  C12  C13  aromatic  1.380  0.020  1.380
 FOV  F4   C13  single    1.337  0.020  1.337
 FOV  C11  C10  aromatic  1.391  0.020  1.391
 FOV  C13  C8   aromatic  1.381  0.020  1.381
 FOV  C3   C4   aromatic  1.410  0.020  1.410
 FOV  C3   C2   aromatic  1.383  0.020  1.383
 FOV  C4   C5   aromatic  1.407  0.020  1.407
 FOV  C10  C9   aromatic  1.384  0.020  1.384
 FOV  C8   C9   aromatic  1.386  0.020  1.386
 FOV  C9   CL1  single    1.727  0.020  1.727
 FOV  C2   C1   aromatic  1.382  0.020  1.382
 FOV  C5   C6   aromatic  1.370  0.020  1.370
 FOV  C1   C6   aromatic  1.397  0.020  1.397
 FOV  C1   S1   single    1.748  0.020  1.748
 FOV  F2   C7   single    1.321  0.020  1.321
 FOV  O2   S1   double    1.451  0.020  1.451
 FOV  S1   C7   single    1.852  0.020  1.852
 FOV  S1   O1   double    1.451  0.020  1.451
 FOV  C7   F1   single    1.322  0.020  1.322
 FOV  C7   F3   single    1.322  0.020  1.322
 FOV  C2   H1   single    0.930  0.020  1.080
 FOV  N2   H2   single    0.860  0.020  1.020
 FOV  C10  H3   single    0.930  0.020  1.080
 FOV  C12  H4   single    0.930  0.020  1.080
 FOV  C8   H5   single    0.930  0.020  1.080
 FOV  C5   H6   single    0.930  0.020  1.080
 FOV  C6   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
 FOV  C3   N1   O3   117.46  3.000
 FOV  C3   N1   O4   117.84  3.000
 FOV  O3   N1   O4   124.67  3.000
 FOV  C4   C3   C2   121.87  3.000
 FOV  C2   C3   N1   116.19  3.000
 FOV  C4   C3   N1   121.78  3.000
 FOV  H1   C2   C1   121.13  3.000
 FOV  H1   C2   C3   119.77  3.000
 FOV  C1   C2   C3   119.07  3.000
 FOV  C5   C4   N2   118.24  3.000
 FOV  C5   C4   C3   116.83  3.000
 FOV  N2   C4   C3   124.93  3.000
 FOV  H2   N2   C11  115.67  3.000
 FOV  H2   N2   C4   115.55  3.000
 FOV  C11  N2   C4   127.05  3.000
 FOV  C12  C11  C10  120.55  3.000
 FOV  C10  C11  N2   118.44  3.000
 FOV  C12  C11  N2   120.96  3.000
 FOV  H3   C10  C9   120.83  3.000
 FOV  H3   C10  C11  120.32  3.000
 FOV  C9   C10  C11  118.84  3.000
 FOV  C8   C9   CL1  118.80  3.000
 FOV  CL1  C9   C10  118.95  3.000
 FOV  C8   C9   C10  122.24  3.000
 FOV  H4   C12  C13  119.78  3.000
 FOV  H4   C12  C11  122.03  3.000
 FOV  C13  C12  C11  118.15  3.000
 FOV  C8   C13  F4   118.39  3.000
 FOV  C8   C13  C12  123.25  3.000
 FOV  F4   C13  C12  118.35  3.000
 FOV  H5   C8   C13  121.10  3.000
 FOV  H5   C8   C9   121.96  3.000
 FOV  C13  C8   C9   116.93  3.000
 FOV  H6   C5   C6   119.51  3.000
 FOV  H6   C5   C4   118.63  3.000
 FOV  C6   C5   C4   121.83  3.000
 FOV  H7   C6   C1   121.32  3.000
 FOV  H7   C6   C5   119.20  3.000
 FOV  C1   C6   C5   119.44  3.000
 FOV  S1   C1   C6   119.88  3.000
 FOV  S1   C1   C2   119.33  3.000
 FOV  C6   C1   C2   120.79  3.000
 FOV  C7   S1   O2   105.36  3.000
 FOV  C7   S1   O1   105.48  3.000
 FOV  O2   S1   O1   121.67  3.000
 FOV  O1   S1   C1   109.92  3.000
 FOV  C7   S1   C1   102.21  3.000
 FOV  O2   S1   C1   110.19  3.000
 FOV  F3   C7   F2   109.66  3.000
 FOV  F3   C7   F1   109.37  3.000
 FOV  F2   C7   F1   109.75  3.000
 FOV  F3   C7   S1   109.68  3.000
 FOV  F1   C7   S1   109.55  3.000
 FOV  F2   C7   S1   108.82  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
 FOV  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 FOV  CONST_02  C6   C1   C2   C3      0.00   0.0  0
 FOV  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FOV  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FOV  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 FOV  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 FOV  CONST_07  C8   C13  C12  C11     0.00   0.0  0
 FOV  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 FOV  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 FOV  CONST_10  C13  C8   C9   C10     0.00   0.0  0
 FOV  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 FOV  CONST_12  C12  C13  C8   C9      0.00   0.0  0
 FOV  CONST_13  C5   C4   C3   N1    180.00   0.0  0
 FOV  CONST_14  C1   C2   C3   N1    180.00   0.0  0
 FOV  CONST_15  S1   C1   C2   C3    180.00   0.0  0
 FOV  CONST_16  N2   C4   C3   C2    180.00   0.0  0
 FOV  CONST_17  C13  C12  C11  N2    180.00   0.0  0
 FOV  CONST_18  C9   C10  C11  N2    180.00   0.0  0
 FOV  CONST_19  C6   C5   C4   N2    180.00   0.0  0
 FOV  CONST_20  F4   C13  C12  C11   180.00   0.0  0
 FOV  CONST_21  CL1  C9   C10  C11   180.00   0.0  0
 FOV  CONST_22  F4   C13  C8   C9    180.00   0.0  0
 FOV  CONST_23  C13  C8   C9   CL1   180.00   0.0  0
 FOV  CONST_24  S1   C1   C6   C5    180.00   0.0  0
 FOV  CONST_25  H6   C5   C4   C3    180.00   0.0  0
 FOV  CONST_26  H7   C6   C1   C2    180.00   0.0  0
 FOV  CONST_27  H1   C2   C3   C4    180.00   0.0  0
 FOV  CONST_28  H4   C12  C11  C10   180.00   0.0  0
 FOV  CONST_29  H5   C8   C9   C10   180.00   0.0  0
 FOV  CONST_30  H3   C10  C11  C12   180.00   0.0  0
 FOV  Var_01    C11  N2   C4   C3     32.67  30.0  2
 FOV  Var_02    C12  C11  N2   C4     31.47  30.0  2
 FOV  Var_03    O2   S1   C1   C2    -19.30  30.0  2
 FOV  Var_04    F2   C7   S1   C1   -178.13  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
 FOV  plan-1  N1   0.020
 FOV  plan-1  C3   0.020
 FOV  plan-1  C2   0.020
 FOV  plan-1  C4   0.020
 FOV  plan-1  N2   0.020
 FOV  plan-1  C5   0.020
 FOV  plan-1  C6   0.020
 FOV  plan-1  C1   0.020
 FOV  plan-1  S1   0.020
 FOV  plan-1  H1   0.020
 FOV  plan-1  H6   0.020
 FOV  plan-1  H7   0.020
 FOV  plan-2  N2   0.020
 FOV  plan-2  C11  0.020
 FOV  plan-2  C10  0.020
 FOV  plan-2  C9   0.020
 FOV  plan-2  CL1  0.020
 FOV  plan-2  C12  0.020
 FOV  plan-2  C13  0.020
 FOV  plan-2  F4   0.020
 FOV  plan-2  C8   0.020
 FOV  plan-2  H3   0.020
 FOV  plan-2  H4   0.020
 FOV  plan-2  H5   0.020
 FOV  plan-3  O4   0.020
 FOV  plan-3  N1   0.020
 FOV  plan-3  O3   0.020
 FOV  plan-3  C3   0.020

