# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:20:07 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
#
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
 S21  S21  4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione  ligand  24  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S21
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
 S21  C1   C  CR16   0  -0.251  -1.7266  -1.3663   0.3023
 S21  C2   C  CR16   0  -0.253  -3.0770  -1.1152   0.4531
 S21  C3   C  CR6    0   0.263  -3.5532   0.1566   0.1699
 S21  C4   C  CR16   0  -0.247  -2.7175   1.1757  -0.2548
 S21  C5   C  CR16   0  -0.278  -1.3662   0.9100  -0.3950
 S21  C6   C  CR6    0   0.010  -0.8613  -0.3577  -0.1200
 S21  C7   C  C      0   0.393   0.5861  -0.6743  -0.2717
 S21  O8   O  O      0  -0.360   1.0033  -1.7983  -0.1259
 S21  C9   C  CH2    0  -0.748   1.5228   0.4624  -0.6307
 S21  C10  C  C      0   0.246   2.9393  -0.0397  -0.6851
 S21  O11  O  O      0  -0.315   3.4624  -0.4911  -1.6610
 S21  C12  C  CT     0   0.951   3.7397   0.0676   0.6231
 S21  N13  N  N      1   0.332  -4.9797   0.4303   0.3239
 S21  F1C  F  F      0  -0.287   4.8934  -0.5757   0.5481
 S21  O1N  O  O      0  -0.368  -5.6873  -0.4663   0.7134
 S21  F2C  F  F      0  -0.303   3.9889   1.3548   0.8805
 S21  O2N  O  O     -1  -0.368  -5.3736   1.5384   0.0528
 S21  F3C  F  F      0  -0.293   3.0443  -0.4266   1.6476
 S21  H1   H  HCR6   0   0.287  -1.3473  -2.3547   0.5206
 S21  H2   H  HCR6   0   0.307  -3.7364  -1.9040   0.7839
 S21  H4   H  HCR6   0   0.309  -3.0959   2.1625  -0.4761
 S21  H5   H  HCR6   0   0.292  -0.7213   1.7122  -0.7250
 S21  H9   H  HCH2   0   0.347   1.2504   0.8499  -1.6161
 S21  H9A  H  HCH2   0   0.333   1.4028   1.2843   0.0796

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
 S21  C1   C2   aromatic  1.382  0.020  1.382
 S21  C1   C6   aromatic  1.394  0.020  1.394
 S21  C2   C3   aromatic  1.387  0.020  1.387
 S21  C3   C4   aromatic  1.385  0.020  1.385
 S21  C3   N13  single    1.461  0.020  1.461
 S21  C4   C5   aromatic  1.384  0.020  1.384
 S21  C5   C6   aromatic  1.392  0.020  1.392
 S21  C6   C7   single    1.489  0.020  1.489
 S21  C7   O8   double    1.208  0.020  1.208
 S21  C7   C9   single    1.516  0.020  1.516
 S21  C9   C10  single    1.504  0.020  1.504
 S21  C10  O11  double    1.196  0.020  1.196
 S21  C10  C12  single    1.537  0.020  1.537
 S21  C12  F1C  single    1.323  0.020  1.323
 S21  C12  F2C  single    1.336  0.020  1.336
 S21  C12  F3C  single    1.333  0.020  1.333
 S21  N13  O1N  double    1.207  0.020  1.207
 S21  N13  O2N  single    1.207  0.020  1.207
 S21  C1   H1   single    0.930  0.020  1.080
 S21  C2   H2   single    0.930  0.020  1.080
 S21  C4   H4   single    0.930  0.020  1.080
 S21  C5   H5   single    0.930  0.020  1.080
 S21  C9   H9   single    0.970  0.020  1.090
 S21  C9   H9A  single    0.970  0.020  1.090

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
 S21  H1   C1   C6   120.32  3.000
 S21  H1   C1   C2   119.15  3.000
 S21  C6   C1   C2   120.54  3.000
 S21  H2   C2   C3   121.50  3.000
 S21  H2   C2   C1   119.83  3.000
 S21  C3   C2   C1   118.67  3.000
 S21  N13  C3   C4   118.93  3.000
 S21  N13  C3   C2   119.05  3.000
 S21  C4   C3   C2   122.02  3.000
 S21  H4   C4   C5   119.79  3.000
 S21  H4   C4   C3   121.60  3.000
 S21  C5   C4   C3   118.62  3.000
 S21  H5   C5   C6   121.31  3.000
 S21  H5   C5   C4   118.10  3.000
 S21  C6   C5   C4   120.59  3.000
 S21  C7   C6   C5   121.73  3.000
 S21  C7   C6   C1   118.70  3.000
 S21  C5   C6   C1   119.57  3.000
 S21  C9   C7   O8   120.86  3.000
 S21  C9   C7   C6   117.72  3.000
 S21  O8   C7   C6   121.41  3.000
 S21  H9A  C9   H9   106.97  3.000
 S21  H9A  C9   C10  112.21  3.000
 S21  H9   C9   C10  108.70  3.000
 S21  H9A  C9   C7   110.00  3.000
 S21  H9   C9   C7   108.98  3.000
 S21  C10  C9   C7   109.89  3.000
 S21  C12  C10  O11  119.55  3.000
 S21  C12  C10  C9   115.87  3.000
 S21  O11  C10  C9   124.58  3.000
 S21  F3C  C12  F2C  107.84  3.000
 S21  F3C  C12  F1C  108.56  3.000
 S21  F2C  C12  F1C  108.46  3.000
 S21  F3C  C12  C10  110.88  3.000
 S21  F2C  C12  C10  109.16  3.000
 S21  F1C  C12  C10  111.83  3.000
 S21  O2N  N13  O1N  124.28  3.000
 S21  O2N  N13  C3   117.85  3.000
 S21  O1N  N13  C3   117.87  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
 S21  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 S21  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 S21  CONST_03  C5   C6   C1   C2    0.00   0.0  0
 S21  CONST_04  C5   C4   C3   C2    0.00   0.0  0
 S21  CONST_05  C6   C1   C2   C3    0.00   0.0  0
 S21  CONST_06  C6   C5   C4   C3    0.00   0.0  0
 S21  CONST_07  N13  C3   C2   C1  180.00   0.0  0
 S21  CONST_08  C7   C6   C1   C2  180.00   0.0  0
 S21  CONST_09  C7   C6   C5   C4  180.00   0.0  0
 S21  CONST_10  N13  C3   C4   C5  180.00   0.0  0
 S21  CONST_11  H5   C5   C6   C1  180.00   0.0  0
 S21  CONST_12  H4   C4   C3   C2  180.00   0.0  0
 S21  CONST_13  H1   C1   C2   C3  180.00   0.0  0
 S21  CONST_14  H2   C2   C3   C4  180.00   0.0  0
 S21  CONST_15  O1N  N13  C3   C2    0.00   0.0  0
 S21  CONST_16  O2N  N13  C3   C2  180.00   0.0  0
 S21  CONST_17  O1N  N13  C3   C4  180.00   0.0  0
 S21  CONST_18  O2N  N13  C3   C4    0.00   0.0  0
 S21  Var_01    O8   C7   C6   C1    5.11  30.0  2
 S21  Var_02    C10  C9   C7   C6  177.77  30.0  3
 S21  Var_03    O11  C10  C9   C7   89.07  30.0  3
 S21  Var_04    F1C  C12  C10  C9  170.37  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
 S21  plan-1  C1   0.020
 S21  plan-1  C2   0.020
 S21  plan-1  C3   0.020
 S21  plan-1  C4   0.020
 S21  plan-1  C5   0.020
 S21  plan-1  C6   0.020
 S21  plan-1  C7   0.020
 S21  plan-1  N13  0.020
 S21  plan-1  H1   0.020
 S21  plan-1  H2   0.020
 S21  plan-1  H4   0.020
 S21  plan-1  H5   0.020
 S21  plan-2  C3   0.020
 S21  plan-2  N13  0.020
 S21  plan-2  O1N  0.020
 S21  plan-2  O2N  0.020
 S21  plan-3  C6   0.020
 S21  plan-3  C7   0.020
 S21  plan-3  O8   0.020
 S21  plan-3  C9   0.020
 S21  plan-4  C9   0.020
 S21  plan-4  C10  0.020
 S21  plan-4  O11  0.020
 S21  plan-4  C12  0.020

