# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:15:15 2021
#   Inital geometry file: a 94 line input string
#   Ligand name: (2~{R})-2-azanyl-4-methylsulfonyl-~{N}-[3-(trifluoromethyloxy)phenyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(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
 FXU  FXU  (2~{R})-2-azanyl-4-methylsulfonyl-~{N}-[3-(trifluoromethyloxy)phenyl]butanamide  ligand  37  22  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FXU
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
 FXU  C1   C  CR16  0  -0.317   -6.7861  10.4331   0.5439
 FXU  C2   C  CR6   0   0.333   -7.7329  11.4370   0.6467
 FXU  C3   C  CR16  0  -0.408   -9.0453  11.1761   0.9837
 FXU  C4   C  CR6   0   0.398   -9.4479   9.8607   1.2279
 FXU  C5   C  CR16  0  -0.314   -8.5112   8.8310   1.1207
 FXU  C6   C  CR16  0  -0.243   -7.1990   9.1323   0.7857
 FXU  N7   N  NH1   0  -0.751  -10.7875   9.6781   1.5700
 FXU  C8   C  C     0   0.533  -11.4599   8.5309   1.8521
 FXU  C9   C  CH1   0  -0.209  -12.9479   8.7663   2.1045
 FXU  N10  N  NH2   0  -0.800  -13.4898   7.6571   2.8566
 FXU  C11  C  CH2   0  -0.438  -13.6429   8.8782   0.7387
 FXU  C12  C  CH2   0  -0.640  -15.1237   9.1808   0.8914
 FXU  O13  O  O     0  -0.443  -10.9538   7.4283   1.8848
 FXU  O14  O  O2    0  -0.525   -7.3459  12.7604   0.4632
 FXU  C15  C  CT    0   1.073   -7.4113  13.2625  -0.7763
 FXU  S19  S  S     0   1.207  -15.9892   9.3107  -0.6719
 FXU  O20  O  OS    0  -0.683  -17.3888   9.6216  -0.3781
 FXU  C21  C  CH3   0  -0.805  -15.2642  10.7205  -1.4805
 FXU  O22  O  OS    0  -0.683  -15.7026   8.1165  -1.4680
 FXU  F16  F  F     0  -0.299   -6.6548  12.5910  -1.6462
 FXU  F17  F  F     0  -0.276   -6.9806  14.5126  -0.7275
 FXU  F18  F  F     0  -0.299   -8.6525  13.2646  -1.2664
 FXU  H1   H  HCR6  0   0.280   -5.7566  10.6571   0.3008
 FXU  H2   H  HCR6  0   0.292   -9.7552  11.9899   1.0719
 FXU  H3   H  HCR6  0   0.289   -8.7887   7.8068   1.3030
 FXU  H4   H  HCR6  0   0.273   -6.4808   8.3269   0.7139
 FXU  H5   H  HNH1  0   0.422  -11.3295  10.5282   1.6206
 FXU  H6   H  HCH1  0   0.255  -13.0510   9.7353   2.6175
 FXU  H7   H  HNH2  0   0.358  -12.9498   7.5081   3.6997
 FXU  H8   H  HNH2  0   0.361  -14.4220   7.8891   3.1745
 FXU  H10  H  HCH2  0   0.267  -13.5055   7.9429   0.1936
 FXU  H11  H  HCH2  0   0.262  -13.1642   9.6715   0.1605
 FXU  H12  H  HCH2  0   0.306  -15.2991  10.1183   1.4225
 FXU  H13  H  HCH2  0   0.318  -15.6587   8.3846   1.4150
 FXU  H14  H  HCH3  0   0.295  -15.3321  11.5880  -0.8277
 FXU  H15  H  HCH3  0   0.293  -14.2281  10.5176  -1.7395
 FXU  H16  H  HCH3  0   0.316  -15.8401  10.8949  -2.3885

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
 FXU  F18  C15  single    1.334  0.020  1.334
 FXU  C21  S19  single    1.780  0.020  1.780
 FXU  F16  C15  single    1.334  0.020  1.334
 FXU  O22  S19  double    1.464  0.020  1.464
 FXU  C15  F17  single    1.323  0.020  1.323
 FXU  C15  O14  single    1.339  0.020  1.339
 FXU  S19  O20  double    1.463  0.020  1.463
 FXU  S19  C12  single    1.792  0.020  1.792
 FXU  O14  C2   single    1.391  0.020  1.391
 FXU  C1   C2   aromatic  1.384  0.020  1.384
 FXU  C1   C6   aromatic  1.386  0.020  1.386
 FXU  C2   C3   aromatic  1.380  0.020  1.380
 FXU  C6   C5   aromatic  1.387  0.020  1.387
 FXU  C11  C12  single    1.519  0.020  1.519
 FXU  C11  C9   single    1.537  0.020  1.537
 FXU  C3   C4   aromatic  1.397  0.020  1.397
 FXU  C5   C4   aromatic  1.396  0.020  1.396
 FXU  C4   N7   single    1.395  0.020  1.395
 FXU  N7   C8   single    1.359  0.020  1.359
 FXU  O13  C8   double    1.214  0.020  1.214
 FXU  C8   C9   single    1.528  0.020  1.528
 FXU  C9   N10  single    1.446  0.020  1.446
 FXU  C1   H1   single    0.930  0.020  1.080
 FXU  C3   H2   single    0.930  0.020  1.080
 FXU  C5   H3   single    0.930  0.020  1.080
 FXU  C6   H4   single    0.930  0.020  1.080
 FXU  N7   H5   single    0.860  0.020  1.020
 FXU  C9   H6   single    0.970  0.020  1.090
 FXU  N10  H7   single    0.890  0.020  1.040
 FXU  N10  H8   single    0.890  0.020  1.040
 FXU  C11  H10  single    0.970  0.020  1.090
 FXU  C11  H11  single    0.970  0.020  1.090
 FXU  C12  H12  single    0.970  0.020  1.090
 FXU  C12  H13  single    0.970  0.020  1.090
 FXU  C21  H14  single    0.970  0.020  1.090
 FXU  C21  H15  single    0.970  0.020  1.090
 FXU  C21  H16  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
 FXU  H1   C1   C6   121.15  3.000
 FXU  H1   C1   C2   121.19  3.000
 FXU  C6   C1   C2   117.65  3.000
 FXU  O14  C2   C3   118.47  3.000
 FXU  C3   C2   C1   122.12  3.000
 FXU  O14  C2   C1   119.35  3.000
 FXU  H2   C3   C4   120.28  3.000
 FXU  H2   C3   C2   120.07  3.000
 FXU  C4   C3   C2   119.65  3.000
 FXU  N7   C4   C5   124.52  3.000
 FXU  N7   C4   C3   116.29  3.000
 FXU  C5   C4   C3   119.19  3.000
 FXU  H3   C5   C6   119.42  3.000
 FXU  H3   C5   C4   121.05  3.000
 FXU  C6   C5   C4   119.53  3.000
 FXU  H4   C6   C5   118.84  3.000
 FXU  H4   C6   C1   119.31  3.000
 FXU  C5   C6   C1   121.85  3.000
 FXU  H5   N7   C8   115.77  3.000
 FXU  H5   N7   C4   114.69  3.000
 FXU  C8   N7   C4   129.54  3.000
 FXU  O13  C8   C9   122.81  3.000
 FXU  C9   C8   N7   112.71  3.000
 FXU  O13  C8   N7   124.47  3.000
 FXU  H6   C9   C11  107.92  3.000
 FXU  H6   C9   N10  113.43  3.000
 FXU  C11  C9   N10  110.41  3.000
 FXU  H6   C9   C8   107.68  3.000
 FXU  N10  C9   C8   109.44  3.000
 FXU  C11  C9   C8   107.75  3.000
 FXU  H8   N10  H7   105.28  3.000
 FXU  H8   N10  C9   109.44  3.000
 FXU  H7   N10  C9   110.26  3.000
 FXU  H11  C11  H10  107.64  3.000
 FXU  H11  C11  C12  109.62  3.000
 FXU  H10  C11  C12  110.10  3.000
 FXU  H11  C11  C9   108.98  3.000
 FXU  H10  C11  C9   108.95  3.000
 FXU  C12  C11  C9   111.47  3.000
 FXU  H13  C12  H12  108.30  3.000
 FXU  H13  C12  S19  103.55  3.000
 FXU  H12  C12  S19  106.53  3.000
 FXU  H13  C12  C11  112.35  3.000
 FXU  H12  C12  C11  112.12  3.000
 FXU  S19  C12  C11  113.43  3.000
 FXU  C15  O14  C2   117.73  3.000
 FXU  F18  C15  F17  108.35  3.000
 FXU  F17  C15  F16  108.36  3.000
 FXU  F18  C15  F16  106.78  3.000
 FXU  F17  C15  O14  107.72  3.000
 FXU  F16  C15  O14  112.78  3.000
 FXU  F18  C15  O14  112.71  3.000
 FXU  O22  S19  C21  108.63  3.000
 FXU  O22  S19  O20  118.03  3.000
 FXU  C21  S19  O20  108.21  3.000
 FXU  O20  S19  C12  107.59  3.000
 FXU  O22  S19  C12  108.71  3.000
 FXU  C21  S19  C12  104.90  3.000
 FXU  H16  C21  H15  109.58  3.000
 FXU  H16  C21  H14  109.85  3.000
 FXU  H15  C21  H14  110.57  3.000
 FXU  H16  C21  S19  106.87  3.000
 FXU  H15  C21  S19  110.40  3.000
 FXU  H14  C21  S19  109.49  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
 FXU  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FXU  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FXU  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 FXU  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 FXU  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 FXU  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 FXU  CONST_07  N7   C4   C3   C2    180.00   0.0  0
 FXU  CONST_08  O14  C2   C3   C4    180.00   0.0  0
 FXU  CONST_09  O14  C2   C1   C6    180.00   0.0  0
 FXU  CONST_10  N7   C4   C5   C6    180.00   0.0  0
 FXU  CONST_11  H2   C3   C2   C1    180.00   0.0  0
 FXU  CONST_12  H3   C5   C6   C1    180.00   0.0  0
 FXU  CONST_13  H4   C6   C1   C2    180.00   0.0  0
 FXU  CONST_14  H1   C1   C2   C3    180.00   0.0  0
 FXU  CONST_15  C8   N7   C4   C3    180.00   0.0  0
 FXU  CONST_16  C8   N7   C4   C5      0.00   0.0  0
 FXU  CONST_17  H5   N7   C4   C3      0.00   0.0  0
 FXU  CONST_18  O13  C8   N7   C4      0.00   0.0  0
 FXU  CONST_19  C9   C8   N7   C4    180.00   0.0  0
 FXU  Var_01    F18  C15  O14  C2     61.59  30.0  3
 FXU  Var_02    S19  C12  C11  C9   -179.58  30.0  3
 FXU  Var_03    C21  S19  C12  C11   -64.11  30.0  1
 FXU  Var_04    H14  C21  S19  C12   -55.08  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FXU  chir_01  C9  C11  C8  N10  positiv

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
 FXU  plan-1  C1   0.020
 FXU  plan-1  C2   0.020
 FXU  plan-1  C3   0.020
 FXU  plan-1  C4   0.020
 FXU  plan-1  C5   0.020
 FXU  plan-1  C6   0.020
 FXU  plan-1  N7   0.020
 FXU  plan-1  O14  0.020
 FXU  plan-1  H1   0.020
 FXU  plan-1  H2   0.020
 FXU  plan-1  H3   0.020
 FXU  plan-1  H4   0.020
 FXU  plan-2  C4   0.020
 FXU  plan-2  N7   0.020
 FXU  plan-2  C8   0.020
 FXU  plan-2  C9   0.020
 FXU  plan-2  O13  0.020
 FXU  plan-2  H5   0.020

