# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 00:15:55 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
#
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
 6YF  6YF  N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide  ligand  40  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6YF
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
 6YF  C1    C   CH3   0  -0.441  -0.1066   3.5162  -1.1301
 6YF  O2    O   O2    0  -0.454  -0.6169   2.5492  -0.2276
 6YF  C3    C   CR6   0   0.372   0.0349   1.3912  -0.0956
 6YF  C4    C   CR16  0  -0.451   1.2041   1.0508  -0.7707
 6YF  C5    C   CR6   0   0.348   1.7621  -0.2014  -0.5569
 6YF  N6    N   NC1   0  -0.840   2.9360  -0.5543  -1.2764
 6YF  S7    S   S     0   1.241   4.3884  -0.7342  -0.5613
 6YF  O8    O   OS    0  -0.610   4.2281  -1.4090   0.7038
 6YF  O9    O   OS    0  -0.620   5.3226  -1.1790  -1.5676
 6YF  C10   C   CT    0   0.857   4.9077   0.9873  -0.1282
 6YF  F11   F   F     0  -0.275   4.1067   1.4728   0.8056
 6YF  F12   F   F     0  -0.273   6.1504   0.9699   0.3198
 6YF  F13   F   F     0  -0.279   4.8367   1.7534  -1.2053
 6YF  C14   C   CR16  0  -0.431   1.1974  -1.1298   0.3028
 6YF  C15   C   CR6   0   0.373   0.0432  -0.7795   0.9997
 6YF  O16   O   O2    0  -0.455  -0.6059  -1.5778   1.8511
 6YF  C17   C   CH3   0  -0.442  -0.0805  -2.8708   2.1013
 6YF  C18   C   CR6   0   0.125  -0.5189   0.4803   0.8023
 6YF  O19   O   O2    0  -0.475  -1.6235   0.8426   1.5275
 6YF  C20   C   CR6   0   0.402  -2.8516   0.5543   1.0540
 6YF  C21   C   CR16  0  -0.316  -3.9242   0.9214   1.8659
 6YF  C22   C   CR16  0  -0.243  -5.2104   0.6628   1.4498
 6YF  C23   C   CR6   0   0.059  -5.4520   0.0376   0.2234
 6YF  C24   C   CSP   0   0.048  -6.7860  -0.2226  -0.1939
 6YF  N25   N   NS    0  -0.242  -7.8757  -0.4233  -0.5104
 6YF  C26   C   CR6   0  -0.041  -4.3645  -0.3203  -0.5729
 6YF  CL    CL  CL    0  -0.077  -4.6381  -1.0917  -2.0859
 6YF  C28   C   CR16  0  -0.285  -3.0671  -0.0684  -0.1714
 6YF  H11C  H   HCH3  0   0.235   0.8916   3.8530  -0.8412
 6YF  H12C  H   HCH3  0   0.238  -0.0749   3.1370  -2.1539
 6YF  H13C  H   HCH3  0   0.269  -0.7885   4.3608  -1.0885
 6YF  H4    H   HCR6  0   0.296   1.6816   1.7393  -1.4539
 6YF  H6    H   HNC1  0   0.447   2.9819  -0.2880  -2.2544
 6YF  H14   H   HCR6  0   0.301   1.6395  -2.1094   0.4035
 6YF  H171  H   HCH3  0   0.269  -0.7445  -3.3342   2.8255
 6YF  H172  H   HCH3  0   0.238  -0.0610  -3.4810   1.1958
 6YF  H173  H   HCH3  0   0.236   0.9261  -2.8222   2.5221
 6YF  H21   H   HCR6  0   0.293  -3.7416   1.4061   2.8154
 6YF  H28   H   HCR6  0   0.309  -2.2440  -0.3568  -0.8114
 6YF  H22   H   HCR6  0   0.295  -6.0456   0.9446   2.0760

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
 6YF  C1   O2    single    1.418  0.020  1.418
 6YF  O2   C3    single    1.335  0.020  1.335
 6YF  C3   C4    aromatic  1.392  0.020  1.392
 6YF  C3   C18   aromatic  1.394  0.020  1.394
 6YF  C4   C5    aromatic  1.387  0.020  1.387
 6YF  C5   N6    single    1.421  0.020  1.421
 6YF  C5   C14   aromatic  1.386  0.020  1.386
 6YF  N6   S7    single    1.629  0.020  1.629
 6YF  S7   O8    double    1.443  0.020  1.443
 6YF  S7   O9    double    1.443  0.020  1.443
 6YF  S7   C10   single    1.850  0.020  1.850
 6YF  C10  F11   single    1.323  0.020  1.323
 6YF  C10  F12   single    1.321  0.020  1.321
 6YF  C10  F13   single    1.324  0.020  1.324
 6YF  C14  C15   aromatic  1.393  0.020  1.393
 6YF  C15  O16   single    1.335  0.020  1.335
 6YF  C15  C18   aromatic  1.394  0.020  1.394
 6YF  O16  C17   single    1.418  0.020  1.418
 6YF  C18  O19   single    1.370  0.020  1.370
 6YF  O19  C20   single    1.347  0.020  1.347
 6YF  C20  C21   aromatic  1.394  0.020  1.394
 6YF  C20  C28   aromatic  1.391  0.020  1.391
 6YF  C21  C22   aromatic  1.376  0.020  1.376
 6YF  C22  C23   aromatic  1.398  0.020  1.398
 6YF  C23  C24   single    1.422  0.020  1.422
 6YF  C23  C26   aromatic  1.395  0.020  1.395
 6YF  C24  N25   triple    1.152  0.020  1.152
 6YF  C26  CL    single    1.720  0.020  1.720
 6YF  C26  C28   aromatic  1.381  0.020  1.381
 6YF  C1   H11C  single    0.970  0.020  1.090
 6YF  C1   H12C  single    0.970  0.020  1.090
 6YF  C1   H13C  single    0.970  0.020  1.090
 6YF  C4   H4    single    0.930  0.020  1.080
 6YF  N6   H6    single    0.890  0.020  1.040
 6YF  C14  H14   single    0.930  0.020  1.080
 6YF  C17  H171  single    0.970  0.020  1.090
 6YF  C17  H172  single    0.970  0.020  1.090
 6YF  C17  H173  single    0.970  0.020  1.090
 6YF  C21  H21   single    0.930  0.020  1.080
 6YF  C28  H28   single    0.930  0.020  1.080
 6YF  C22  H22   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
 6YF  H13C  C1   H12C  108.91  3.000
 6YF  H13C  C1   H11C  108.89  3.000
 6YF  H12C  C1   H11C  109.18  3.000
 6YF  H13C  C1   O2    106.26  3.000
 6YF  H12C  C1   O2    111.74  3.000
 6YF  H11C  C1   O2    111.76  3.000
 6YF  C3    O2   C1    118.60  3.000
 6YF  C18   C3   C4    119.09  3.000
 6YF  C18   C3   O2    115.88  3.000
 6YF  C4    C3   O2    125.02  3.000
 6YF  H4    C4   C5    119.64  3.000
 6YF  H4    C4   C3    121.44  3.000
 6YF  C5    C4   C3    118.92  3.000
 6YF  C14   C5   N6    118.97  3.000
 6YF  C14   C5   C4    122.44  3.000
 6YF  N6    C5   C4    118.57  3.000
 6YF  H6    N6   S7    114.32  3.000
 6YF  H6    N6   C5    117.40  3.000
 6YF  S7    N6   C5    122.79  3.000
 6YF  C10   S7   O9    105.57  3.000
 6YF  C10   S7   O8    105.14  3.000
 6YF  O9    S7   O8    122.63  3.000
 6YF  C10   S7   N6    104.50  3.000
 6YF  O9    S7   N6    107.76  3.000
 6YF  O8    S7   N6    109.73  3.000
 6YF  F13   C10  F12   109.52  3.000
 6YF  F13   C10  F11   109.24  3.000
 6YF  F12   C10  F11   109.58  3.000
 6YF  F13   C10  S7    109.46  3.000
 6YF  F12   C10  S7    109.34  3.000
 6YF  F11   C10  S7    109.69  3.000
 6YF  H14   C14  C15   121.39  3.000
 6YF  H14   C14  C5    119.94  3.000
 6YF  C15   C14  C5    118.66  3.000
 6YF  C18   C15  O16   115.76  3.000
 6YF  C18   C15  C14   119.39  3.000
 6YF  O16   C15  C14   124.84  3.000
 6YF  C17   O16  C15   118.52  3.000
 6YF  H173  C17  H172  109.14  3.000
 6YF  H173  C17  H171  109.00  3.000
 6YF  H172  C17  H171  108.98  3.000
 6YF  H173  C17  O16   111.65  3.000
 6YF  H172  C17  O16   111.70  3.000
 6YF  H171  C17  O16   106.27  3.000
 6YF  O19   C18  C15   119.30  3.000
 6YF  O19   C18  C3    119.24  3.000
 6YF  C15   C18  C3    121.45  3.000
 6YF  C20   O19  C18   119.49  3.000
 6YF  C28   C20  C21   120.77  3.000
 6YF  C28   C20  O19   123.12  3.000
 6YF  C21   C20  O19   116.12  3.000
 6YF  H21   C21  C22   120.49  3.000
 6YF  H21   C21  C20   119.95  3.000
 6YF  C22   C21  C20   119.56  3.000
 6YF  H22   C22  C23   119.42  3.000
 6YF  H22   C22  C21   119.85  3.000
 6YF  C23   C22  C21   120.72  3.000
 6YF  C26   C23  C24   121.13  3.000
 6YF  C26   C23  C22   118.76  3.000
 6YF  C24   C23  C22   120.11  3.000
 6YF  N25   C24  C23   180.00  3.000
 6YF  C28   C26  CL    119.13  3.000
 6YF  C28   C26  C23   121.31  3.000
 6YF  CL    C26  C23   119.56  3.000
 6YF  H28   C28  C26   119.61  3.000
 6YF  H28   C28  C20   121.51  3.000
 6YF  C26   C28  C20   118.89  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
 6YF  CONST_01  C14   C5   C4   C3      0.00   0.0  0
 6YF  CONST_02  C14   C15  C18  C3      0.00   0.0  0
 6YF  CONST_03  C15   C18  C3   C4      0.00   0.0  0
 6YF  CONST_04  C15   C14  C5   C4      0.00   0.0  0
 6YF  CONST_05  C18   C3   C4   C5      0.00   0.0  0
 6YF  CONST_06  C18   C15  C14  C5      0.00   0.0  0
 6YF  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 6YF  CONST_08  C23   C26  C28  C20     0.00   0.0  0
 6YF  CONST_09  C26   C28  C20  C21     0.00   0.0  0
 6YF  CONST_10  C26   C23  C22  C21     0.00   0.0  0
 6YF  CONST_11  C28   C20  C21  C22     0.00   0.0  0
 6YF  CONST_12  C28   C26  C23  C22     0.00   0.0  0
 6YF  CONST_13  C5    C4   C3   O2    180.00   0.0  0
 6YF  CONST_14  C15   C18  C3   O2    180.00   0.0  0
 6YF  CONST_15  N6    C5   C4   C3    180.00   0.0  0
 6YF  CONST_16  O16   C15  C18  C3    180.00   0.0  0
 6YF  CONST_17  O19   C18  C3   C4    180.00   0.0  0
 6YF  CONST_18  O16   C15  C14  C5    180.00   0.0  0
 6YF  CONST_19  C15   C14  C5   N6    180.00   0.0  0
 6YF  CONST_20  O19   C18  C15  C14   180.00   0.0  0
 6YF  CONST_21  C22   C21  C20  O19   180.00   0.0  0
 6YF  CONST_22  C26   C28  C20  O19   180.00   0.0  0
 6YF  CONST_23  CL    C26  C28  C20   180.00   0.0  0
 6YF  CONST_24  C24   C23  C22  C21   180.00   0.0  0
 6YF  CONST_25  CL    C26  C23  C22   180.00   0.0  0
 6YF  CONST_26  C28   C26  C23  C24   180.00   0.0  0
 6YF  CONST_27  H14   C14  C5   C4    180.00   0.0  0
 6YF  CONST_28  H4    C4   C5   C14   180.00   0.0  0
 6YF  CONST_29  H22   C22  C21  C20   180.00   0.0  0
 6YF  CONST_30  H28   C28  C20  C21   180.00   0.0  0
 6YF  CONST_31  H21   C21  C22  C23   180.00   0.0  0
 6YF  Var_01    C21   C20  O19  C18   178.27  30.0  2
 6YF  Var_02    C4    C3   O2   C1      0.76  30.0  2
 6YF  Var_03    C18   C15  O16  C17  -179.64  30.0  2
 6YF  Var_04    O8    S7   N6   C5     40.42  30.0  3
 6YF  Var_05    H11C  C1   O2   C3    -62.04  30.0  3
 6YF  Var_06    H171  C17  O16  C15   178.99  30.0  3
 6YF  Var_07    F11   C10  S7   N6     67.08  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
 6YF  plan-1  O2   0.020
 6YF  plan-1  C3   0.020
 6YF  plan-1  C4   0.020
 6YF  plan-1  C5   0.020
 6YF  plan-1  N6   0.020
 6YF  plan-1  C14  0.020
 6YF  plan-1  C15  0.020
 6YF  plan-1  O16  0.020
 6YF  plan-1  C18  0.020
 6YF  plan-1  O19  0.020
 6YF  plan-1  H4   0.020
 6YF  plan-1  H14  0.020
 6YF  plan-2  O19  0.020
 6YF  plan-2  C20  0.020
 6YF  plan-2  C21  0.020
 6YF  plan-2  C22  0.020
 6YF  plan-2  C23  0.020
 6YF  plan-2  C24  0.020
 6YF  plan-2  N25  0.020
 6YF  plan-2  C26  0.020
 6YF  plan-2  CL   0.020
 6YF  plan-2  C28  0.020
 6YF  plan-2  H21  0.020
 6YF  plan-2  H28  0.020
 6YF  plan-2  H22  0.020
 6YF  plan-3  C5   0.020
 6YF  plan-3  N6   0.020
 6YF  plan-3  S7   0.020
 6YF  plan-3  H6   0.020

