# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:44:19 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[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
 HFT  HFT  2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide  ligand  31  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFT
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
 HFT  F1    F  F      0  -0.297   1.8891   2.6499  -0.3254
 HFT  C7    C  CT     0   1.073   2.4846   1.4619  -0.4673
 HFT  F2    F  F      0  -0.305   3.4851   1.4323   0.4166
 HFT  F3    F  F      0  -0.301   3.0082   1.4455  -1.6933
 HFT  C3    C  CR6    0  -0.162   1.5041   0.3346  -0.2458
 HFT  C2    C  CR16   0  -0.419   0.1582   0.6330  -0.3024
 HFT  C4    C  CR6    0   0.225   1.8739  -0.9768   0.0686
 HFT  N1    N  N      1   0.318   3.2556  -1.4197   0.1002
 HFT  O2    O  O     -1  -0.366   3.5609  -2.2385   0.9341
 HFT  O1    O  O      0  -0.371   4.0126  -0.9727  -0.7277
 HFT  C5    C  CR16   0  -0.249   0.9093  -1.9330   0.3285
 HFT  C6    C  CR16   0  -0.313  -0.4372  -1.6319   0.2484
 HFT  C1    C  CR6    0   0.458  -0.8293  -0.3346  -0.0769
 HFT  N9    N  NH1    0  -0.758  -2.1409   0.0929  -0.1869
 HFT  C10   C  C      0   0.558  -3.2944  -0.6190  -0.0041
 HFT  O10   O  O      0  -0.428  -3.3141  -1.7915   0.2914
 HFT  C11   C  CT     0   0.064  -4.5721   0.2096  -0.2012
 HFT  C12   C  CH3    0  -0.676  -4.6103   0.8037  -1.6131
 HFT  C13   C  CH3    0  -0.673  -4.6412   1.3117   0.8610
 HFT  O11   O  OH1    0  -0.655  -5.6187  -0.7108  -0.0287
 HFT  H2    H  HCR6   0   0.306  -0.1577   1.6433  -0.5226
 HFT  H5    H  HCR6   0   0.309   1.2015  -2.9437   0.5753
 HFT  H6    H  HCR6   0   0.308  -1.1570  -2.4093   0.4365
 HFT  HN9   H  HNH1   0   0.423  -2.2431   1.0643  -0.4382
 HFT  H121  H  HCH3   0   0.231  -3.8375   1.5540  -1.7811
 HFT  H122  H  HCH3   0   0.254  -4.5028   0.0281  -2.3719
 HFT  H123  H  HCH3   0   0.253  -5.5688   1.3027  -1.7680
 HFT  H131  H  HCH3   0   0.252  -5.5803   1.8590   0.7600
 HFT  H132  H  HCH3   0   0.254  -4.5986   0.8918   1.8664
 HFT  H133  H  HCH3   0   0.232  -3.8376   2.0404   0.7628
 HFT  H11   H  HOH1   0   0.454  -6.4480  -0.2295  -0.1191

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
 HFT  F1   C7    single    1.336  0.020  1.336
 HFT  C7   F2    single    1.335  0.020  1.335
 HFT  C7   F3    single    1.333  0.020  1.333
 HFT  C7   C3    single    1.510  0.020  1.510
 HFT  C3   C2    aromatic  1.380  0.020  1.380
 HFT  C3   C4    aromatic  1.398  0.020  1.398
 HFT  C2   C1    aromatic  1.401  0.020  1.401
 HFT  C2   H2    single    0.930  0.020  1.080
 HFT  C4   N1    single    1.451  0.020  1.451
 HFT  C4   C5    aromatic  1.383  0.020  1.383
 HFT  N1   O2    single    1.208  0.020  1.208
 HFT  N1   O1    double    1.208  0.020  1.208
 HFT  C5   C6    aromatic  1.382  0.020  1.382
 HFT  C5   H5    single    0.930  0.020  1.080
 HFT  C6   C1    aromatic  1.394  0.020  1.394
 HFT  C6   H6    single    0.930  0.020  1.080
 HFT  C1   N9    single    1.384  0.020  1.384
 HFT  N9   C10   single    1.368  0.020  1.368
 HFT  N9   HN9   single    0.860  0.020  1.020
 HFT  C10  O10   double    1.209  0.020  1.209
 HFT  C10  C11   single    1.536  0.020  1.536
 HFT  C11  C12   single    1.532  0.020  1.532
 HFT  C11  C13   single    1.532  0.020  1.532
 HFT  C11  O11   single    1.404  0.020  1.404
 HFT  C12  H121  single    0.970  0.020  1.090
 HFT  C12  H122  single    0.970  0.020  1.090
 HFT  C12  H123  single    0.970  0.020  1.090
 HFT  C13  H131  single    0.970  0.020  1.090
 HFT  C13  H132  single    0.970  0.020  1.090
 HFT  C13  H133  single    0.970  0.020  1.090
 HFT  O11  H11   single    0.850  0.020  0.980

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
 HFT  C3    C7   F3    112.37  3.000
 HFT  C3    C7   F2    111.89  3.000
 HFT  F3    C7   F2    108.31  3.000
 HFT  C3    C7   F1    111.02  3.000
 HFT  F3    C7   F1    106.47  3.000
 HFT  F2    C7   F1    106.45  3.000
 HFT  C4    C3   C2    118.03  3.000
 HFT  C4    C3   C7    124.14  3.000
 HFT  C2    C3   C7    117.77  3.000
 HFT  H2    C2   C1    118.18  3.000
 HFT  H2    C2   C3    119.70  3.000
 HFT  C1    C2   C3    122.12  3.000
 HFT  C5    C4   N1    116.68  3.000
 HFT  C5    C4   C3    120.42  3.000
 HFT  N1    C4   C3    122.88  3.000
 HFT  O1    N1   O2    124.46  3.000
 HFT  O1    N1   C4    117.96  3.000
 HFT  O2    N1   C4    117.55  3.000
 HFT  H5    C5   C6    118.72  3.000
 HFT  H5    C5   C4    120.07  3.000
 HFT  C6    C5   C4    121.20  3.000
 HFT  H6    C6   C1    121.68  3.000
 HFT  H6    C6   C5    118.96  3.000
 HFT  C1    C6   C5    119.37  3.000
 HFT  N9    C1   C6    124.93  3.000
 HFT  N9    C1   C2    116.23  3.000
 HFT  C6    C1   C2    118.83  3.000
 HFT  HN9   N9   C10   116.69  3.000
 HFT  HN9   N9   C1    114.41  3.000
 HFT  C10   N9   C1    128.90  3.000
 HFT  C11   C10  O10   122.75  3.000
 HFT  C11   C10  N9    113.81  3.000
 HFT  O10   C10  N9    123.44  3.000
 HFT  O11   C11  C13   110.65  3.000
 HFT  O11   C11  C12   110.41  3.000
 HFT  C13   C11  C12   111.02  3.000
 HFT  O11   C11  C10   104.52  3.000
 HFT  C13   C11  C10   109.67  3.000
 HFT  C12   C11  C10   110.38  3.000
 HFT  H123  C12  H122  108.24  3.000
 HFT  H123  C12  H121  106.62  3.000
 HFT  H122  C12  H121  108.21  3.000
 HFT  H123  C12  C11   109.26  3.000
 HFT  H122  C12  C11   111.28  3.000
 HFT  H121  C12  C11   113.02  3.000
 HFT  H133  C13  H132  108.18  3.000
 HFT  H133  C13  H131  106.91  3.000
 HFT  H132  C13  H131  108.17  3.000
 HFT  H133  C13  C11   112.68  3.000
 HFT  H132  C13  C11   111.13  3.000
 HFT  H131  C13  C11   109.59  3.000
 HFT  H11   O11  C11   107.62  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
 HFT  CONST_01  C6    C1   C2   C3      0.00   0.0  0
 HFT  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 HFT  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 HFT  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 HFT  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 HFT  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 HFT  CONST_07  C1    C2   C3   C7    180.00   0.0  0
 HFT  CONST_08  C5    C4   C3   C7    180.00   0.0  0
 HFT  CONST_09  N9    C1   C2   C3    180.00   0.0  0
 HFT  CONST_10  N1    C4   C3   C2    180.00   0.0  0
 HFT  CONST_11  C6    C5   C4   N1    180.00   0.0  0
 HFT  CONST_12  N9    C1   C6   C5    180.00   0.0  0
 HFT  CONST_13  H5    C5   C4   C3    180.00   0.0  0
 HFT  CONST_14  H6    C6   C1   C2    180.00   0.0  0
 HFT  CONST_15  H2    C2   C3   C4    180.00   0.0  0
 HFT  CONST_18  C10   N9   C1   C2    180.00   0.0  0
 HFT  CONST_21  C10   N9   C1   C6      0.00   0.0  0
 HFT  CONST_22  HN9   N9   C1   C2      0.00   0.0  0
 HFT  CONST_23  O10   C10  N9   C1      0.00   0.0  0
 HFT  CONST_24  C11   C10  N9   C1    180.00   0.0  0
 HFT  Var_01    C2    C3   C7   F1     17.08  30.0  2
 HFT  Var_02    C12   C11  C10  N9     58.78  30.0  3
 HFT  Var_03    H121  C12  C11  C10   -67.16  30.0  3
 HFT  Var_04    H131  C13  C11  C10  -176.38  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
 HFT  plan-1  C7   0.020
 HFT  plan-1  C3   0.020
 HFT  plan-1  C2   0.020
 HFT  plan-1  C4   0.020
 HFT  plan-1  N1   0.020
 HFT  plan-1  C5   0.020
 HFT  plan-1  C6   0.020
 HFT  plan-1  C1   0.020
 HFT  plan-1  N9   0.020
 HFT  plan-1  H2   0.020
 HFT  plan-1  H5   0.020
 HFT  plan-1  H6   0.020
 HFT  plan-2  C1   0.020
 HFT  plan-2  N9   0.020
 HFT  plan-2  C10  0.020
 HFT  plan-2  O10  0.020
 HFT  plan-2  C11  0.020
 HFT  plan-2  HN9  0.020
 HFT  plan-3  C4   0.020
 HFT  plan-3  N1   0.020
 HFT  plan-3  O2   0.020
 HFT  plan-3  O1   0.020

