# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:33:44 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
#
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
 LTS  LTS  2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine  ligand  49  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTS
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
 LTS  C4    C  CR16  0  -0.285   3.9894  -0.3821   0.6172
 LTS  C5    C  CR6   0  -0.168   3.7691  -1.5448  -0.1066
 LTS  C6    C  CR16  0  -0.231   4.2448  -1.7033  -1.3995
 LTS  C10   C  CR6   0  -0.182   1.1642  -2.4514   0.2736
 LTS  C13   C  CR6   0   0.095  -1.4500  -1.7902  -0.3353
 LTS  C15   C  CR16  0  -0.214   0.5892  -2.9557  -0.8822
 LTS  C20   C  CSP   0   0.177  -3.0286   2.7289  -0.6677
 LTS  C24   C  CR16  0  -0.415  -7.5924  -0.2427  -0.0024
 LTS  C28   C  CR16  0  -0.354  -6.6341   1.7382   0.9178
 LTS  C1    C  CR16  0  -0.239   4.9627  -0.6680  -1.9791
 LTS  C2    C  CR16  0  -0.279   5.1920   0.5083  -1.2813
 LTS  C3    C  CR6   0   0.340   4.6973   0.6362   0.0064
 LTS  S7    S  S     0   1.228   2.8461  -2.8582   0.6559
 LTS  O8    O  OS    0  -0.643   3.1827  -4.1007  -0.0282
 LTS  O9    O  OS    0  -0.643   3.0235  -2.7476   2.0992
 LTS  C11   C  CR16  0  -0.218   0.4526  -1.6268   1.1367
 LTS  C12   C  CR16  0  -0.261  -0.8537  -1.2980   0.8238
 LTS  C14   C  CR16  0  -0.285  -0.7221  -2.6163  -1.1818
 LTS  C16   C  CH2   0  -0.372  -2.8748  -1.4286  -0.6579
 LTS  N17   N  NH1   0  -0.663  -3.0058   0.0137  -0.7527
 LTS  C18   C  C     0   0.791  -4.1049   0.7376  -0.5101
 LTS  N19   N  N     0  -0.523  -4.1330   2.0486  -0.5244
 LTS  N21   N  NS    0  -0.375  -2.0942   3.4095  -0.7921
 LTS  N22   N  NH1   0  -0.783  -5.2464   0.0584  -0.2482
 LTS  C23   C  CR6   0   0.470  -6.4643   0.5486   0.2133
 LTS  C25   C  CR16  0  -0.061  -8.8148   0.1865   0.4787
 LTS  N26   N  N     0  -0.414  -8.9911   1.3229   1.1438
 LTS  C27   C  CR16  0  -0.070  -7.9098   2.0650   1.3493
 LTS  O29   O  O2    0  -0.521   4.9688   1.7866   0.7292
 LTS  C30   C  CT    0   1.078   4.0926   2.8000   0.6384
 LTS  F31   F  F     0  -0.296   2.8640   2.4487   1.0170
 LTS  F32   F  F     0  -0.272   4.5179   3.7675   1.4312
 LTS  F33   F  F     0  -0.296   3.9949   3.2800  -0.6017
 LTS  H4    H  HCR6  0   0.305   3.6415  -0.2725   1.6361
 LTS  H6    H  HCR6  0   0.293   4.0747  -2.6175  -1.9512
 LTS  H15   H  HCR6  0   0.289   1.1437  -3.6009  -1.5499
 LTS  H24   H  HCR6  0   0.288  -7.5237  -1.1798  -0.5410
 LTS  H28   H  HCR6  0   0.291  -5.8134   2.4008   1.1367
 LTS  H1    H  HCR6  0   0.289   5.3502  -0.7806  -2.9819
 LTS  H2    H  HCR6  0   0.298   5.7654   1.3079  -1.7307
 LTS  H11   H  HCR6  0   0.288   0.8994  -1.2475   2.0455
 LTS  H12   H  HCR6  0   0.276  -1.4137  -0.6588   1.4946
 LTS  H14   H  HCR6  0   0.278  -1.1772  -3.0021  -2.0847
 LTS  H16   H  HCH2  0   0.288  -3.1891  -1.9170  -1.5834
 LTS  H16A  H  HCH2  0   0.290  -3.5160  -1.7972   0.1451
 LTS  HN17  H  HNH1  0   0.427  -2.2268   0.5038  -1.1685
 LTS  HN22  H  HNH1  0   0.446  -5.2730  -0.9089  -0.5325
 LTS  H25   H  HCR6  0   0.269  -9.6953  -0.4233   0.3108
 LTS  H27   H  HCR6  0   0.268  -8.0536   2.9884   1.8993

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
 LTS  C4   C5    aromatic  1.387  0.020  1.387
 LTS  C4   C3    aromatic  1.382  0.020  1.382
 LTS  C5   C6    aromatic  1.387  0.020  1.387
 LTS  C5   S7    single    1.777  0.020  1.777
 LTS  C6   C1    aromatic  1.387  0.020  1.387
 LTS  C10  C15   aromatic  1.386  0.020  1.386
 LTS  C10  S7    single    1.772  0.020  1.772
 LTS  C10  C11   aromatic  1.390  0.020  1.390
 LTS  C13  C12   aromatic  1.393  0.020  1.393
 LTS  C13  C14   aromatic  1.389  0.020  1.389
 LTS  C13  C16   single    1.505  0.020  1.505
 LTS  C15  C14   aromatic  1.387  0.020  1.387
 LTS  C20  N19   single    1.305  0.020  1.305
 LTS  C20  N21   triple    1.163  0.020  1.163
 LTS  C24  C23   aromatic  1.395  0.020  1.395
 LTS  C24  C25   aromatic  1.382  0.020  1.382
 LTS  C28  C23   aromatic  1.393  0.020  1.393
 LTS  C28  C27   aromatic  1.386  0.020  1.386
 LTS  C1   C2    aromatic  1.387  0.020  1.387
 LTS  C2   C3    aromatic  1.385  0.020  1.385
 LTS  C3   O29   single    1.385  0.020  1.385
 LTS  S7   O8    double    1.458  0.020  1.458
 LTS  S7   O9    double    1.458  0.020  1.458
 LTS  C11  C12   aromatic  1.383  0.020  1.383
 LTS  C16  N17   single    1.451  0.020  1.451
 LTS  N17  C18   single    1.338  0.020  1.338
 LTS  C18  N19   double    1.311  0.020  1.311
 LTS  C18  N22   single    1.354  0.020  1.354
 LTS  N22  C23   single    1.392  0.020  1.392
 LTS  C25  N26   aromatic  1.329  0.020  1.329
 LTS  N26  C27   aromatic  1.327  0.020  1.327
 LTS  O29  C30   single    1.343  0.020  1.343
 LTS  C30  F31   single    1.333  0.020  1.333
 LTS  C30  F32   single    1.321  0.020  1.321
 LTS  C30  F33   single    1.333  0.020  1.333
 LTS  C4   H4    single    0.930  0.020  1.080
 LTS  C6   H6    single    0.930  0.020  1.080
 LTS  C15  H15   single    0.930  0.020  1.080
 LTS  C24  H24   single    0.930  0.020  1.080
 LTS  C28  H28   single    0.930  0.020  1.080
 LTS  C1   H1    single    0.930  0.020  1.080
 LTS  C2   H2    single    0.930  0.020  1.080
 LTS  C11  H11   single    0.930  0.020  1.080
 LTS  C12  H12   single    0.930  0.020  1.080
 LTS  C14  H14   single    0.930  0.020  1.080
 LTS  C16  H16   single    0.970  0.020  1.090
 LTS  C16  H16A  single    0.970  0.020  1.090
 LTS  N17  HN17  single    0.860  0.020  1.020
 LTS  N22  HN22  single    0.860  0.020  1.020
 LTS  C25  H25   single    0.930  0.020  1.080
 LTS  C27  H27   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
 LTS  H4    C4   C3   120.40  3.000
 LTS  H4    C4   C5   121.67  3.000
 LTS  C3    C4   C5   117.91  3.000
 LTS  S7    C5   C6   119.58  3.000
 LTS  S7    C5   C4   118.56  3.000
 LTS  C6    C5   C4   121.86  3.000
 LTS  H6    C6   C1   119.96  3.000
 LTS  H6    C6   C5   121.23  3.000
 LTS  C1    C6   C5   118.81  3.000
 LTS  C11   C10  S7   119.22  3.000
 LTS  C11   C10  C15  121.42  3.000
 LTS  S7    C10  C15  119.35  3.000
 LTS  C16   C13  C14  120.56  3.000
 LTS  C16   C13  C12  119.91  3.000
 LTS  C14   C13  C12  119.53  3.000
 LTS  H15   C15  C14  119.82  3.000
 LTS  H15   C15  C10  121.28  3.000
 LTS  C14   C15  C10  118.90  3.000
 LTS  N21   C20  N19  180.00  3.000
 LTS  H24   C24  C25  119.86  3.000
 LTS  H24   C24  C23  121.10  3.000
 LTS  C25   C24  C23  119.04  3.000
 LTS  H28   C28  C27  119.54  3.000
 LTS  H28   C28  C23  122.35  3.000
 LTS  C27   C28  C23  118.11  3.000
 LTS  H1    C1   C2   119.73  3.000
 LTS  H1    C1   C6   119.71  3.000
 LTS  C2    C1   C6   120.56  3.000
 LTS  H2    C2   C3   120.48  3.000
 LTS  H2    C2   C1   120.37  3.000
 LTS  C3    C2   C1   119.14  3.000
 LTS  O29   C3   C2   119.45  3.000
 LTS  O29   C3   C4   118.78  3.000
 LTS  C2    C3   C4   121.70  3.000
 LTS  O9    S7   O8   120.06  3.000
 LTS  O9    S7   C10  108.15  3.000
 LTS  O8    S7   C10  108.28  3.000
 LTS  O9    S7   C5   107.78  3.000
 LTS  O8    S7   C5   107.98  3.000
 LTS  C10   S7   C5   103.34  3.000
 LTS  H11   C11  C12  119.81  3.000
 LTS  H11   C11  C10  121.23  3.000
 LTS  C12   C11  C10  118.96  3.000
 LTS  H12   C12  C11  119.26  3.000
 LTS  H12   C12  C13  120.17  3.000
 LTS  C11   C12  C13  120.57  3.000
 LTS  H14   C14  C15  119.37  3.000
 LTS  H14   C14  C13  120.01  3.000
 LTS  C15   C14  C13  120.62  3.000
 LTS  H16A  C16  H16  107.65  3.000
 LTS  H16A  C16  N17  109.30  3.000
 LTS  H16   C16  N17  111.28  3.000
 LTS  H16A  C16  C13  108.49  3.000
 LTS  H16   C16  C13  110.27  3.000
 LTS  N17   C16  C13  109.77  3.000
 LTS  HN17  N17  C18  116.46  3.000
 LTS  HN17  N17  C16  116.07  3.000
 LTS  C18   N17  C16  126.86  3.000
 LTS  N22   C18  N19  119.05  3.000
 LTS  N22   C18  N17  117.14  3.000
 LTS  N19   C18  N17  123.81  3.000
 LTS  C18   N19  C20  120.28  3.000
 LTS  HN22  N22  C23  114.09  3.000
 LTS  HN22  N22  C18  116.67  3.000
 LTS  C23   N22  C18  128.71  3.000
 LTS  N22   C23  C28  125.12  3.000
 LTS  N22   C23  C24  117.18  3.000
 LTS  C28   C23  C24  117.65  3.000
 LTS  H25   C25  N26  116.80  3.000
 LTS  H25   C25  C24  119.33  3.000
 LTS  N26   C25  C24  123.87  3.000
 LTS  C27   N26  C25  116.59  3.000
 LTS  H27   C27  N26  116.52  3.000
 LTS  H27   C27  C28  118.74  3.000
 LTS  N26   C27  C28  124.74  3.000
 LTS  C30   O29  C3   117.61  3.000
 LTS  F33   C30  F32  108.55  3.000
 LTS  F33   C30  F31  106.95  3.000
 LTS  F32   C30  F31  108.62  3.000
 LTS  F33   C30  O29  112.48  3.000
 LTS  F32   C30  O29  107.58  3.000
 LTS  F31   C30  O29  112.54  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
 LTS  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 LTS  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 LTS  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 LTS  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 LTS  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 LTS  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 LTS  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 LTS  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 LTS  CONST_09  C12   C11  C10  C15     0.00   0.0  0
 LTS  CONST_10  C12   C13  C14  C15     0.00   0.0  0
 LTS  CONST_11  C27   C28  C23  C24     0.00   0.0  0
 LTS  CONST_12  C27   N26  C25  C24     0.00   0.0  0
 LTS  CONST_13  C25   C24  C23  C28     0.00   0.0  0
 LTS  CONST_14  C25   N26  C27  C28     0.00   0.0  0
 LTS  CONST_15  C14   C15  C10  C11     0.00   0.0  0
 LTS  CONST_16  C14   C13  C12  C11     0.00   0.0  0
 LTS  CONST_17  N26   C25  C24  C23     0.00   0.0  0
 LTS  CONST_18  N26   C27  C28  C23     0.00   0.0  0
 LTS  CONST_19  O29   C3   C4   C5    180.00   0.0  0
 LTS  CONST_20  C16   C13  C14  C15   180.00   0.0  0
 LTS  CONST_21  S7    C5   C6   C1    180.00   0.0  0
 LTS  CONST_22  O29   C3   C2   C1    180.00   0.0  0
 LTS  CONST_23  S7    C5   C4   C3    180.00   0.0  0
 LTS  CONST_24  C14   C15  C10  S7    180.00   0.0  0
 LTS  CONST_25  C12   C11  C10  S7    180.00   0.0  0
 LTS  CONST_26  C16   C13  C12  C11   180.00   0.0  0
 LTS  CONST_27  C25   C24  C23  N22   180.00   0.0  0
 LTS  CONST_28  C27   C28  C23  N22   180.00   0.0  0
 LTS  CONST_29  H6    C6   C5   C4    180.00   0.0  0
 LTS  CONST_30  H2    C2   C3   C4    180.00   0.0  0
 LTS  CONST_31  H1    C1   C6   C5    180.00   0.0  0
 LTS  CONST_32  H4    C4   C5   C6    180.00   0.0  0
 LTS  CONST_33  H14   C14  C15  C10   180.00   0.0  0
 LTS  CONST_34  H12   C12  C11  C10   180.00   0.0  0
 LTS  CONST_35  H11   C11  C12  C13   180.00   0.0  0
 LTS  CONST_36  H15   C15  C14  C13   180.00   0.0  0
 LTS  CONST_37  H28   C28  C23  C24   180.00   0.0  0
 LTS  CONST_38  H24   C24  C23  C28   180.00   0.0  0
 LTS  CONST_39  H25   C25  C24  C23   180.00   0.0  0
 LTS  CONST_40  H27   C27  C28  C23   180.00   0.0  0
 LTS  CONST_43  HN22  N22  C23  C24     0.00   0.0  0
 LTS  CONST_44  C23   N22  C18  N17   180.00   0.0  0
 LTS  CONST_45  C23   N22  C18  N19     0.00   0.0  0
 LTS  CONST_46  N17   C18  N19  C20     0.00   0.0  0
 LTS  CONST_47  N22   C18  N19  C20   180.00   0.0  0
 LTS  CONST_48  N19   C18  N17  C16   180.00   0.0  0
 LTS  CONST_49  N22   C18  N17  C16     0.00   0.0  0
 LTS  CONST_50  HN17  N17  C18  N19     0.00   0.0  0
 LTS  Var_01    C10   S7   C5   C4     87.36  30.0  2
 LTS  Var_02    C15   C10  S7   C5     90.91  30.0  1
 LTS  Var_03    N17   C16  C13  C12    58.46  30.0  2
 LTS  Var_04    C18   N17  C16  C13  -152.16  30.0  3
 LTS  Var_05    F31   C30  O29  C3     58.38  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
 LTS  plan-1  C4    0.020
 LTS  plan-1  C5    0.020
 LTS  plan-1  C6    0.020
 LTS  plan-1  C1    0.020
 LTS  plan-1  C2    0.020
 LTS  plan-1  C3    0.020
 LTS  plan-1  S7    0.020
 LTS  plan-1  O29   0.020
 LTS  plan-1  H4    0.020
 LTS  plan-1  H6    0.020
 LTS  plan-1  H1    0.020
 LTS  plan-1  H2    0.020
 LTS  plan-2  C10   0.020
 LTS  plan-2  C13   0.020
 LTS  plan-2  C15   0.020
 LTS  plan-2  S7    0.020
 LTS  plan-2  C11   0.020
 LTS  plan-2  C12   0.020
 LTS  plan-2  C14   0.020
 LTS  plan-2  C16   0.020
 LTS  plan-2  H15   0.020
 LTS  plan-2  H11   0.020
 LTS  plan-2  H12   0.020
 LTS  plan-2  H14   0.020
 LTS  plan-3  C24   0.020
 LTS  plan-3  C28   0.020
 LTS  plan-3  N22   0.020
 LTS  plan-3  C23   0.020
 LTS  plan-3  C25   0.020
 LTS  plan-3  N26   0.020
 LTS  plan-3  C27   0.020
 LTS  plan-3  H24   0.020
 LTS  plan-3  H28   0.020
 LTS  plan-3  H25   0.020
 LTS  plan-3  H27   0.020
 LTS  plan-4  C20   0.020
 LTS  plan-4  C16   0.020
 LTS  plan-4  N17   0.020
 LTS  plan-4  C18   0.020
 LTS  plan-4  N19   0.020
 LTS  plan-4  N22   0.020
 LTS  plan-4  C23   0.020
 LTS  plan-4  HN17  0.020
 LTS  plan-4  HN22  0.020

