# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:50:51 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: methyl 4-[(trifluoroacetyl)amino]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
#
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
 RWP  RWP  'methyl 4-[(trifluoroacetyl)amino]benzoate'  ligand  25  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 GRAND
;

data_comp_RWP
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
 RWP  C4  C  CR16  0  -0.330  28.2631  45.7442  -13.2509
 RWP  C5  C  CR6   0   0.388  28.8250  46.7979  -12.5258
 RWP  C6  C  CR16  0  -0.292  28.2275  47.2021  -11.3321
 RWP  C7  C  CR16  0  -0.256  27.0862  46.5558  -10.8868
 RWP  C8  C  C     0   0.367  30.7623  48.3276  -12.5235
 RWP  O2  O  O     0  -0.449  24.8183  43.8563  -11.7496
 RWP  O   O  O2    0  -0.456  24.7954  45.2939  -10.0443
 RWP  C   C  CH3   0  -0.423  23.6137  44.6857   -9.5231
 RWP  C2  C  CR6   0  -0.092  26.5222  45.5052  -11.6048
 RWP  C3  C  CR16  0  -0.245  27.1288  45.1070  -12.7949
 RWP  N   N  NH1   0  -0.751  29.9683  47.3896  -13.0733
 RWP  O1  O  O     0  -0.418  30.6305  48.8595  -11.4476
 RWP  C9  C  CT    0   0.957  31.9715  48.6965  -13.4066
 RWP  F   F  F     0  -0.300  31.6087  48.9305  -14.6695
 RWP  F1  F  F     0  -0.286  32.5668  49.7796  -12.9367
 RWP  F2  F  F     0  -0.302  32.8598  47.7001  -13.4171
 RWP  H1  H  HCR6  0   0.285  28.7203  45.4239  -14.1791
 RWP  H2  H  HCR6  0   0.293  28.6291  48.0115  -10.7463
 RWP  H3  H  HCR6  0   0.271  26.6412  46.8907   -9.9604
 RWP  H4  H  HCH3  0   0.254  23.3447  45.2644   -8.6447
 RWP  H5  H  HCH3  0   0.241  22.7967  44.7199  -10.2430
 RWP  H6  H  HCH3  0   0.241  23.7950  43.6509   -9.2333
 RWP  H7  H  HCR6  0   0.270  26.7136  44.2933  -13.3739
 RWP  H8  H  HNH1  0   0.437  30.2117  47.0451  -13.9922
 RWP  C1  C  C     0   0.596  25.3020  44.7927  -11.1589

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
 RWP  F   C9  single    1.335  0.020  1.335
 RWP  F2  C9  single    1.335  0.020  1.335
 RWP  C9  F1  single    1.322  0.020  1.322
 RWP  C9  C8  single    1.542  0.020  1.542
 RWP  C4  C3  aromatic  1.379  0.020  1.379
 RWP  C4  C5  aromatic  1.397  0.020  1.397
 RWP  N   C8  single    1.346  0.020  1.346
 RWP  N   C5  single    1.399  0.020  1.399
 RWP  C3  C2  aromatic  1.394  0.020  1.394
 RWP  C8  O1  double    1.207  0.020  1.207
 RWP  C5  C6  aromatic  1.395  0.020  1.395
 RWP  O2  C1  double    1.208  0.020  1.208
 RWP  C2  C1  single    1.482  0.020  1.482
 RWP  C2  C7  aromatic  1.392  0.020  1.392
 RWP  C6  C7  aromatic  1.385  0.020  1.385
 RWP  C1  O   single    1.323  0.020  1.323
 RWP  O   C   single    1.428  0.020  1.428
 RWP  C4  H1  single    0.930  0.020  1.080
 RWP  C6  H2  single    0.930  0.020  1.080
 RWP  C7  H3  single    0.930  0.020  1.080
 RWP  C   H4  single    0.970  0.020  1.090
 RWP  C   H5  single    0.970  0.020  1.090
 RWP  C   H6  single    0.970  0.020  1.090
 RWP  C3  H7  single    0.930  0.020  1.080
 RWP  N   H8  single    0.860  0.020  1.020

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
 RWP  H1  C4  C3  119.61  3.000
 RWP  H1  C4  C5  119.87  3.000
 RWP  C3  C4  C5  120.52  3.000
 RWP  N   C5  C6  124.23  3.000
 RWP  C6  C5  C4  119.37  3.000
 RWP  N   C5  C4  116.39  3.000
 RWP  H2  C6  C7  118.89  3.000
 RWP  H2  C6  C5  121.58  3.000
 RWP  C7  C6  C5  119.54  3.000
 RWP  H3  C7  C2  120.61  3.000
 RWP  H3  C7  C6  118.05  3.000
 RWP  C2  C7  C6  121.34  3.000
 RWP  C9  C8  O1  119.37  3.000
 RWP  O1  C8  N   127.33  3.000
 RWP  C9  C8  N   113.28  3.000
 RWP  C   O   C1  117.59  3.000
 RWP  H6  C   H5  109.28  3.000
 RWP  H6  C   H4  109.40  3.000
 RWP  H5  C   H4  109.40  3.000
 RWP  H6  C   O   111.34  3.000
 RWP  H5  C   O   111.48  3.000
 RWP  H4  C   O   105.87  3.000
 RWP  C3  C2  C1  118.55  3.000
 RWP  C1  C2  C7  122.78  3.000
 RWP  C3  C2  C7  118.67  3.000
 RWP  H7  C3  C2  120.33  3.000
 RWP  H7  C3  C4  119.12  3.000
 RWP  C2  C3  C4  120.56  3.000
 RWP  H8  N   C8  117.81  3.000
 RWP  H8  N   C5  114.10  3.000
 RWP  C8  N   C5  128.09  3.000
 RWP  F2  C9  F1  108.33  3.000
 RWP  F1  C9  F   108.36  3.000
 RWP  F2  C9  F   107.72  3.000
 RWP  F1  C9  C8  110.21  3.000
 RWP  F2  C9  C8  110.35  3.000
 RWP  F   C9  C8  111.76  3.000
 RWP  C2  C1  O   112.75  3.000
 RWP  O   C1  O2  123.52  3.000
 RWP  C2  C1  O2  123.73  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
 RWP  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 RWP  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 RWP  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 RWP  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 RWP  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 RWP  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 RWP  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 RWP  CONST_08  C1  C2  C7  C6   180.00   0.0  0
 RWP  CONST_09  N   C5  C6  C7   180.00   0.0  0
 RWP  CONST_10  N   C5  C4  C3   180.00   0.0  0
 RWP  CONST_11  H2  C6  C5  C4   180.00   0.0  0
 RWP  CONST_12  H7  C3  C4  C5   180.00   0.0  0
 RWP  CONST_13  H3  C7  C6  C5   180.00   0.0  0
 RWP  CONST_14  H1  C4  C5  C6   180.00   0.0  0
 RWP  CONST_15  C8  N   C5  C4   180.00   0.0  0
 RWP  CONST_16  C8  N   C5  C6     0.00   0.0  0
 RWP  CONST_17  H8  N   C5  C4     0.00   0.0  0
 RWP  CONST_18  C9  C8  N   C5   180.00   0.0  0
 RWP  CONST_19  O1  C8  N   C5     0.00   0.0  0
 RWP  Var_01    O2  C1  C2  C7  -177.97  30.0  2
 RWP  Var_02    C2  C1  O   C    179.85  30.0  1
 RWP  Var_03    F   C9  C8  N     47.98  30.0  2
 RWP  Var_04    H4  C   O   C1  -177.66  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
 RWP  plan-1  C4  0.020
 RWP  plan-1  C5  0.020
 RWP  plan-1  C6  0.020
 RWP  plan-1  C7  0.020
 RWP  plan-1  C2  0.020
 RWP  plan-1  C3  0.020
 RWP  plan-1  N   0.020
 RWP  plan-1  H1  0.020
 RWP  plan-1  H2  0.020
 RWP  plan-1  H3  0.020
 RWP  plan-1  H7  0.020
 RWP  plan-1  C1  0.020
 RWP  plan-2  C5  0.020
 RWP  plan-2  C8  0.020
 RWP  plan-2  N   0.020
 RWP  plan-2  O1  0.020
 RWP  plan-2  C9  0.020
 RWP  plan-2  H8  0.020
 RWP  plan-3  O2  0.020
 RWP  plan-3  O   0.020
 RWP  plan-3  C2  0.020
 RWP  plan-3  C1  0.020

