# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:12:19 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ncccn3)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
 9FX  9FX  3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide  ligand  35  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9FX
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
 9FX  C4   C  CR6   0   0.231  -4.4923  -1.0270  -0.5754
 9FX  C14  C  CR16  0  -0.402   7.2110  -0.3250  -0.0073
 9FX  C5   C  CR5   0   0.151  -3.0828   1.3023  -0.6121
 9FX  C6   C  CR15  0  -0.298  -3.2415   2.4111   0.1562
 9FX  C11  C  CR6   0  -0.032   4.4469  -0.3433  -0.3875
 9FX  C7   C  CR15  0  -0.339  -1.9493   2.7396   0.6384
 9FX  C8   C  CR5   0   0.342  -1.1038   1.8012   0.1233
 9FX  C9   C  C1    0  -0.139   0.3169   1.6441   0.2837
 9FX  C10  C  C     0   0.545   2.9742  -0.4132  -0.6200
 9FX  C12  C  CR16  0  -0.452   5.1234   0.8702  -0.2799
 9FX  C13  C  CR6   0   0.550   6.4913   0.8505  -0.0933
 9FX  N1   N  N     0  -0.381  -3.8608  -1.1536   0.5733
 9FX  N2   N  N     0  -0.404  -5.3495  -1.8731  -1.1209
 9FX  C3   C  CR16  0  -0.015  -5.6030  -2.9738  -0.4241
 9FX  N3   N  N     0  -0.180   0.9380   0.6889  -0.2856
 9FX  C1   C  CR16  0  -0.010  -4.1226  -2.2611   1.2598
 9FX  C15  C  CR16  0  -0.227   6.5254  -1.5265  -0.1210
 9FX  C16  C  CR16  0  -0.276   5.1540  -1.5411  -0.3206
 9FX  C2   C  CR16  0  -0.348  -5.0036  -3.2240   0.7995
 9FX  F1   F  F     0  -0.310   7.1425   2.0185  -0.0015
 9FX  N4   N  NH1   0  -0.524   2.2630   0.6193  -0.0913
 9FX  O1   O  O     0  -0.400  -1.7853   0.9325  -0.6455
 9FX  O2   O  O     0  -0.445   2.4592  -1.3326  -1.2235
 9FX  S1   S  S2    0   0.105  -4.2205   0.4166  -1.5689
 9FX  H2   H  HCR5  0   0.287  -4.1702   2.9207   0.3528
 9FX  H3   H  HCR5  0   0.279  -1.6772   3.5603   1.2826
 9FX  H4   H  H     0   0.276   0.8051   2.3896   0.9127
 9FX  H5   H  HCR6  0   0.288   4.6169   1.8232  -0.3688
 9FX  H6   H  HCR6  0   0.290  -6.3066  -3.6739  -0.8589
 9FX  H7   H  HCR6  0   0.289  -3.6100  -2.3780   2.2073
 9FX  H8   H  HCR6  0   0.278   7.0709  -2.4580  -0.0552
 9FX  H9   H  HCR6  0   0.270   4.6320  -2.4832  -0.4150
 9FX  H10  H  HCR6  0   0.290  -5.2121  -4.1211   1.3626
 9FX  H11  H  HNH1  0   0.422   2.7174   1.3006   0.5066
 9FX  H1   H  HCR6  0   0.290   8.2829  -0.3036   0.1392

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
 9FX  N1   C1   aromatic  1.329  0.020  1.329
 9FX  N1   C4   aromatic  1.317  0.020  1.317
 9FX  C1   C2   aromatic  1.384  0.020  1.384
 9FX  S1   C4   single    1.773  0.020  1.773
 9FX  S1   C5   single    1.730  0.020  1.730
 9FX  C4   N2   aromatic  1.322  0.020  1.322
 9FX  C2   C3   aromatic  1.385  0.020  1.385
 9FX  C6   C5   aromatic  1.358  0.020  1.358
 9FX  C6   C7   aromatic  1.418  0.020  1.418
 9FX  C5   O1   aromatic  1.350  0.020  1.350
 9FX  N2   C3   aromatic  1.327  0.020  1.327
 9FX  C7   C8   aromatic  1.364  0.020  1.364
 9FX  O1   C8   aromatic  1.345  0.020  1.345
 9FX  C8   C9   single    1.438  0.020  1.438
 9FX  C9   N3   double    1.274  0.020  1.274
 9FX  N3   N4   single    1.341  0.020  1.341
 9FX  N4   C10  single    1.361  0.020  1.361
 9FX  O2   C10  double    1.214  0.020  1.214
 9FX  C10  C11  single    1.493  0.020  1.493
 9FX  C11  C16  aromatic  1.393  0.020  1.393
 9FX  C11  C12  aromatic  1.394  0.020  1.394
 9FX  C16  C15  aromatic  1.386  0.020  1.386
 9FX  C12  C13  aromatic  1.381  0.020  1.381
 9FX  C15  C14  aromatic  1.388  0.020  1.388
 9FX  C13  C14  aromatic  1.381  0.020  1.381
 9FX  C13  F1   single    1.340  0.020  1.340
 9FX  C14  H1   single    0.930  0.020  1.080
 9FX  C6   H2   single    0.930  0.020  1.080
 9FX  C7   H3   single    0.930  0.020  1.080
 9FX  C9   H4   single    0.930  0.020  1.080
 9FX  C12  H5   single    0.930  0.020  1.080
 9FX  C3   H6   single    0.930  0.020  1.080
 9FX  C1   H7   single    0.930  0.020  1.080
 9FX  C15  H8   single    0.930  0.020  1.080
 9FX  C16  H9   single    0.930  0.020  1.080
 9FX  C2   H10  single    0.930  0.020  1.080
 9FX  N4   H11  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
 9FX  S1   C4   N2   112.90  3.000
 9FX  N2   C4   N1   127.53  3.000
 9FX  S1   C4   N1   119.56  3.000
 9FX  H1   C14  C15  121.17  3.000
 9FX  H1   C14  C13  120.52  3.000
 9FX  C15  C14  C13  118.31  3.000
 9FX  S1   C5   O1   118.57  3.000
 9FX  O1   C5   C6   110.48  3.000
 9FX  S1   C5   C6   130.83  3.000
 9FX  H2   C6   C7   127.88  3.000
 9FX  H2   C6   C5   126.16  3.000
 9FX  C7   C6   C5   105.97  3.000
 9FX  C16  C11  C12  119.92  3.000
 9FX  C12  C11  C10  122.13  3.000
 9FX  C16  C11  C10  117.92  3.000
 9FX  H3   C7   C8   126.35  3.000
 9FX  H3   C7   C6   127.56  3.000
 9FX  C8   C7   C6   106.09  3.000
 9FX  O1   C8   C9   119.57  3.000
 9FX  C9   C8   C7   130.19  3.000
 9FX  O1   C8   C7   110.24  3.000
 9FX  H4   C9   N3   123.51  3.000
 9FX  H4   C9   C8   115.57  3.000
 9FX  N3   C9   C8   120.91  3.000
 9FX  O2   C10  N4   123.09  3.000
 9FX  O2   C10  C11  122.10  3.000
 9FX  N4   C10  C11  114.81  3.000
 9FX  H5   C12  C13  119.15  3.000
 9FX  H5   C12  C11  122.21  3.000
 9FX  C13  C12  C11  118.62  3.000
 9FX  F1   C13  C12  118.56  3.000
 9FX  F1   C13  C14  118.97  3.000
 9FX  C12  C13  C14  122.47  3.000
 9FX  C1   N1   C4   115.86  3.000
 9FX  C3   N2   C4   115.98  3.000
 9FX  H6   C3   C2   121.24  3.000
 9FX  H6   C3   N2   116.70  3.000
 9FX  C2   C3   N2   122.06  3.000
 9FX  N4   N3   C9   117.13  3.000
 9FX  H7   C1   C2   121.12  3.000
 9FX  H7   C1   N1   116.64  3.000
 9FX  C2   C1   N1   122.23  3.000
 9FX  H8   C15  C16  119.93  3.000
 9FX  H8   C15  C14  119.43  3.000
 9FX  C16  C15  C14  120.64  3.000
 9FX  H9   C16  C15  119.97  3.000
 9FX  H9   C16  C11  120.01  3.000
 9FX  C15  C16  C11  120.02  3.000
 9FX  H10  C2   C1   121.85  3.000
 9FX  H10  C2   C3   121.82  3.000
 9FX  C1   C2   C3   116.33  3.000
 9FX  H11  N4   N3   119.56  3.000
 9FX  H11  N4   C10  120.31  3.000
 9FX  N3   N4   C10  119.97  3.000
 9FX  C8   O1   C5   107.22  3.000
 9FX  C5   S1   C4   101.99  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
 9FX  CONST_01  C2   C1   N1   C4      0.00   0.0  0
 9FX  CONST_02  C2   C3   N2   C4      0.00   0.0  0
 9FX  CONST_03  C11  C16  C15  C14     0.00   0.0  0
 9FX  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 9FX  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 9FX  CONST_06  C7   C8   O1   C5      0.00   0.0  0
 9FX  CONST_07  C8   O1   C5   C6      0.00   0.0  0
 9FX  CONST_08  O1   C8   C7   C6      0.00   0.0  0
 9FX  CONST_09  O1   C5   C6   C7      0.00   0.0  0
 9FX  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 9FX  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 9FX  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 9FX  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 9FX  CONST_14  C3   C2   C1   N1      0.00   0.0  0
 9FX  CONST_15  C3   N2   C4   N1      0.00   0.0  0
 9FX  CONST_16  C1   N1   C4   N2      0.00   0.0  0
 9FX  CONST_17  C1   C2   C3   N2      0.00   0.0  0
 9FX  CONST_18  C9   C8   O1   C5    180.00   0.0  0
 9FX  CONST_19  C9   C8   C7   C6    180.00   0.0  0
 9FX  CONST_20  F1   C13  C12  C11   180.00   0.0  0
 9FX  CONST_21  S1   C5   C6   C7    180.00   0.0  0
 9FX  CONST_22  S1   C5   O1   C8    180.00   0.0  0
 9FX  CONST_23  C15  C16  C11  C10   180.00   0.0  0
 9FX  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 9FX  CONST_25  S1   C4   N2   C3    180.00   0.0  0
 9FX  CONST_26  S1   C4   N1   C1    180.00   0.0  0
 9FX  CONST_27  F1   C13  C14  C15   180.00   0.0  0
 9FX  CONST_28  H7   C1   N1   C4    180.00   0.0  0
 9FX  CONST_29  H6   C3   N2   C4    180.00   0.0  0
 9FX  CONST_30  H9   C16  C15  C14   180.00   0.0  0
 9FX  CONST_31  H5   C12  C13  C14   180.00   0.0  0
 9FX  CONST_32  H3   C7   C6   C5    180.00   0.0  0
 9FX  CONST_33  H8   C15  C16  C11   180.00   0.0  0
 9FX  CONST_34  H2   C6   C7   C8    180.00   0.0  0
 9FX  CONST_35  H1   C14  C13  C12   180.00   0.0  0
 9FX  CONST_36  H10  C2   C1   N1    180.00   0.0  0
 9FX  CONST_37  N3   N4   C10  C11   180.00   0.0  0
 9FX  CONST_38  H11  N4   C10  C11     0.00   0.0  0
 9FX  CONST_39  O2   C10  N4   N3      0.00   0.0  0
 9FX  Var_01    C6   C5   S1   C4   -105.19  30.0  2
 9FX  Var_02    N1   C4   S1   C5      0.09  30.0  2
 9FX  Var_03    N3   C9   C8   C7    179.96  30.0  2
 9FX  Var_04    N4   C10  C11  C12   -30.80  30.0  2
 9FX  Var_05    C10  N4   N3   C9    176.89  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
 9FX  plan-1  C5   0.020
 9FX  plan-1  C6   0.020
 9FX  plan-1  C7   0.020
 9FX  plan-1  C8   0.020
 9FX  plan-1  C9   0.020
 9FX  plan-1  O1   0.020
 9FX  plan-1  S1   0.020
 9FX  plan-1  H2   0.020
 9FX  plan-1  H3   0.020
 9FX  plan-2  C14  0.020
 9FX  plan-2  C11  0.020
 9FX  plan-2  C10  0.020
 9FX  plan-2  C12  0.020
 9FX  plan-2  C13  0.020
 9FX  plan-2  C15  0.020
 9FX  plan-2  C16  0.020
 9FX  plan-2  F1   0.020
 9FX  plan-2  H5   0.020
 9FX  plan-2  H8   0.020
 9FX  plan-2  H9   0.020
 9FX  plan-2  H1   0.020
 9FX  plan-3  C4   0.020
 9FX  plan-3  N1   0.020
 9FX  plan-3  N2   0.020
 9FX  plan-3  C3   0.020
 9FX  plan-3  C1   0.020
 9FX  plan-3  C2   0.020
 9FX  plan-3  S1   0.020
 9FX  plan-3  H6   0.020
 9FX  plan-3  H7   0.020
 9FX  plan-3  H10  0.020
 9FX  plan-4  C11  0.020
 9FX  plan-4  C10  0.020
 9FX  plan-4  N3   0.020
 9FX  plan-4  N4   0.020
 9FX  plan-4  O2   0.020
 9FX  plan-4  H11  0.020
 9FX  plan-5  C8   0.020
 9FX  plan-5  C9   0.020
 9FX  plan-5  N3   0.020
 9FX  plan-5  N4   0.020
 9FX  plan-5  H4   0.020

