# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 21:46:11 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: ~{N}-methyl-3-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
#
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
 6F3  6F3  ~{N}-methyl-3-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzenesulfonamide  ligand  33  21  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6F3
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
 6F3  C8   C  CR15  0  -0.387  -2.4033   1.3403   0.0214
 6F3  C4   C  CR6   0   0.022   0.1449   1.0037   0.1281
 6F3  C5   C  CR16  0  -0.293   1.1527   0.0461   0.2292
 6F3  C6   C  CR6   0  -0.187   2.4760   0.4544   0.3173
 6F3  C2   C  CR16  0  -0.221   1.8215   2.7450   0.2011
 6F3  N1   N  NR16  0  -0.677  -5.5166  -0.7127  -0.1637
 6F3  N2   N  NC1   0  -0.707   4.1073  -1.2029  -1.1427
 6F3  O4   O  OS    0  -0.654   4.9282  -0.1654   0.9693
 6F3  S1   S  S     0   1.373   3.7437  -0.7882   0.4035
 6F3  O3   O  OS    0  -0.654   3.1726  -1.9721   1.0228
 6F3  C14  C  CH3   0  -0.531   4.6621  -0.1890  -2.0301
 6F3  C1   C  CR16  0  -0.245   2.8297   1.7954   0.3086
 6F3  C3   C  CR16  0  -0.304   0.4980   2.3571   0.1118
 6F3  C7   C  CR5   0   0.408  -1.2524   0.6203   0.0531
 6F3  O1   O  O     0  -0.459  -1.5301  -0.7171   0.0102
 6F3  C10  C  CR56  0   0.484  -2.8578  -0.8533  -0.0497
 6F3  C13  C  CR16  0  -0.458  -3.5619  -2.0691  -0.1093
 6F3  C12  C  CR16  0   0.044  -4.9110  -1.9305  -0.1669
 6F3  C11  C  CR6   0   0.491  -4.8858   0.5183  -0.1003
 6F3  O2   O  O     0  -0.483  -5.5196   1.5658  -0.0937
 6F3  C9   C  CR56  0  -0.185  -3.4576   0.3870  -0.0461
 6F3  H1   H  HCR5  0   0.276  -2.4954   2.4140   0.0462
 6F3  H2   H  HCR6  0   0.284   0.9089  -1.0075   0.2510
 6F3  H3   H  HCR6  0   0.279   2.0735   3.7965   0.1921
 6F3  H4   H  HNC1  0   0.417   3.3787  -1.7684  -1.5638
 6F3  H5   H  HCH3  0   0.240   3.9921   0.6590  -2.1936
 6F3  H6   H  HCH3  0   0.260   5.6083   0.1750  -1.6383
 6F3  H7   H  HCH3  0   0.274   4.8534  -0.6635  -2.9887
 6F3  H8   H  HCR6  0   0.289   3.8617   2.1060   0.3935
 6F3  H9   H  HCR6  0   0.268  -0.2690   3.1161   0.0320
 6F3  H10  H  HCR6  0   0.292  -3.0888  -3.0387  -0.1108
 6F3  H12  H  HCR6  0   0.319  -5.5780  -2.7773  -0.2187
 6F3  H13  H  HNR6  0   0.427  -6.5266  -0.6943  -0.2089

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
 6F3  O4   S1   double    1.453  0.020  1.453
 6F3  C1   C2   aromatic  1.389  0.020  1.389
 6F3  C1   C6   aromatic  1.387  0.020  1.387
 6F3  N2   S1   single    1.642  0.020  1.642
 6F3  N2   C14  single    1.457  0.020  1.457
 6F3  S1   C6   single    1.777  0.020  1.777
 6F3  S1   O3   double    1.453  0.020  1.453
 6F3  C2   C3   aromatic  1.382  0.020  1.382
 6F3  C6   C5   aromatic  1.388  0.020  1.388
 6F3  C3   C4   aromatic  1.399  0.020  1.399
 6F3  C5   C4   aromatic  1.394  0.020  1.394
 6F3  C4   C7   single    1.451  0.020  1.451
 6F3  C7   C8   aromatic  1.358  0.020  1.358
 6F3  C7   O1   aromatic  1.367  0.020  1.367
 6F3  C8   C9   aromatic  1.423  0.020  1.423
 6F3  O1   C10  aromatic  1.336  0.020  1.336
 6F3  C9   C10  aromatic  1.378  0.020  1.378
 6F3  C9   C11  single    1.435  0.020  1.435
 6F3  O2   C11  double    1.224  0.020  1.224
 6F3  C10  C13  single    1.406  0.020  1.406
 6F3  C11  N1   single    1.385  0.020  1.385
 6F3  C13  C12  double    1.357  0.020  1.357
 6F3  N1   C12  single    1.360  0.020  1.360
 6F3  C8   H1   single    0.930  0.020  1.080
 6F3  C5   H2   single    0.930  0.020  1.080
 6F3  C2   H3   single    0.930  0.020  1.080
 6F3  N2   H4   single    0.890  0.020  1.040
 6F3  C14  H5   single    0.970  0.020  1.090
 6F3  C14  H6   single    0.970  0.020  1.090
 6F3  C14  H7   single    0.970  0.020  1.090
 6F3  C1   H8   single    0.930  0.020  1.080
 6F3  C3   H9   single    0.930  0.020  1.080
 6F3  C13  H10  single    0.930  0.020  1.080
 6F3  C12  H12  single    0.930  0.020  1.080
 6F3  N1   H13  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
 6F3  H1   C8   C9   127.23  3.000
 6F3  H1   C8   C7   126.87  3.000
 6F3  C9   C8   C7   105.90  3.000
 6F3  C7   C4   C3   119.88  3.000
 6F3  C7   C4   C5   121.23  3.000
 6F3  C3   C4   C5   118.88  3.000
 6F3  H2   C5   C6   120.02  3.000
 6F3  H2   C5   C4   120.51  3.000
 6F3  C6   C5   C4   119.47  3.000
 6F3  C1   C6   S1   119.63  3.000
 6F3  S1   C6   C5   118.53  3.000
 6F3  C1   C6   C5   121.82  3.000
 6F3  H3   C2   C3   119.70  3.000
 6F3  H3   C2   C1   119.75  3.000
 6F3  C3   C2   C1   120.54  3.000
 6F3  H13  N1   C11  116.16  3.000
 6F3  H13  N1   C12  117.45  3.000
 6F3  C11  N1   C12  126.39  3.000
 6F3  H4   N2   C14  114.13  3.000
 6F3  H4   N2   S1   111.89  3.000
 6F3  C14  N2   S1   118.82  3.000
 6F3  O3   S1   O4   120.24  3.000
 6F3  O3   S1   N2   106.42  3.000
 6F3  O4   S1   N2   107.13  3.000
 6F3  O3   S1   C6   108.06  3.000
 6F3  N2   S1   C6   106.80  3.000
 6F3  O4   S1   C6   107.50  3.000
 6F3  H7   C14  H6   108.11  3.000
 6F3  H7   C14  H5   108.34  3.000
 6F3  H6   C14  H5   109.13  3.000
 6F3  H7   C14  N2   107.48  3.000
 6F3  H6   C14  N2   110.18  3.000
 6F3  H5   C14  N2   113.43  3.000
 6F3  H8   C1   C2   120.16  3.000
 6F3  H8   C1   C6   121.39  3.000
 6F3  C2   C1   C6   118.45  3.000
 6F3  H9   C3   C2   119.13  3.000
 6F3  H9   C3   C4   120.03  3.000
 6F3  C2   C3   C4   120.83  3.000
 6F3  O1   C7   C4   117.12  3.000
 6F3  O1   C7   C8   110.24  3.000
 6F3  C4   C7   C8   132.64  3.000
 6F3  C10  O1   C7   107.64  3.000
 6F3  C9   C10  C13  124.09  3.000
 6F3  C13  C10  O1   125.99  3.000
 6F3  C9   C10  O1   109.92  3.000
 6F3  H10  C13  C12  121.84  3.000
 6F3  H10  C13  C10  123.89  3.000
 6F3  C12  C13  C10  114.27  3.000
 6F3  H12  C12  C13  122.42  3.000
 6F3  H12  C12  N1   115.31  3.000
 6F3  C13  C12  N1   122.27  3.000
 6F3  C9   C11  O2   126.38  3.000
 6F3  O2   C11  N1   121.67  3.000
 6F3  C9   C11  N1   111.94  3.000
 6F3  C11  C9   C10  121.03  3.000
 6F3  C11  C9   C8   132.67  3.000
 6F3  C10  C9   C8   106.30  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
 6F3  CONST_01  C3   C4   C7   C8      0.00   0.0  0
 6F3  CONST_02  C5   C4   C7   C8    180.00   0.0  0
 6F3  CONST_03  C10  O1   C7   C8      0.00   0.0  0
 6F3  CONST_04  O1   C10  C9   C8      0.00   0.0  0
 6F3  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 6F3  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 6F3  CONST_07  C9   C8   C7   C4    180.00   0.0  0
 6F3  CONST_08  C10  O1   C7   C4    180.00   0.0  0
 6F3  CONST_09  C2   C1   C6   C5      0.00   0.0  0
 6F3  CONST_10  C2   C3   C4   C5      0.00   0.0  0
 6F3  CONST_11  O1   C7   C4   C5      0.00   0.0  0
 6F3  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 6F3  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 6F3  CONST_14  C7   C4   C5   C6    180.00   0.0  0
 6F3  CONST_15  C7   C4   C3   C2    180.00   0.0  0
 6F3  CONST_16  O1   C7   C4   C3    180.00   0.0  0
 6F3  CONST_17  C10  C9   C8   C7      0.00   0.0  0
 6F3  CONST_18  C9   C10  O1   C7      0.00   0.0  0
 6F3  CONST_19  C9   C8   C7   O1      0.00   0.0  0
 6F3  CONST_20  C9   C11  N1   C12     0.00   0.0  0
 6F3  CONST_21  S1   C6   C5   C4    180.00   0.0  0
 6F3  CONST_22  S1   C6   C1   C2    180.00   0.0  0
 6F3  CONST_23  O2   C11  N1   C12   180.00   0.0  0
 6F3  CONST_24  H3   C2   C3   C4    180.00   0.0  0
 6F3  CONST_25  H1   C8   C7   C4      0.00   0.0  0
 6F3  CONST_26  H8   C1   C6   C5    180.00   0.0  0
 6F3  CONST_27  H9   C3   C4   C5    180.00   0.0  0
 6F3  CONST_28  H2   C5   C6   C1    180.00   0.0  0
 6F3  CONST_29  H13  N1   C11  C9    180.00   0.0  0
 6F3  Var_01    O4   S1   C6   C5   -159.46  30.0  3
 6F3  Var_02    C14  N2   S1   C6     62.77  30.0  2
 6F3  Var_03    H5   C14  N2   S1    -61.58  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
 6F3  plan-1  C4   0.020
 6F3  plan-1  C5   0.020
 6F3  plan-1  C6   0.020
 6F3  plan-1  C2   0.020
 6F3  plan-1  S1   0.020
 6F3  plan-1  C1   0.020
 6F3  plan-1  C3   0.020
 6F3  plan-1  C7   0.020
 6F3  plan-1  H2   0.020
 6F3  plan-1  H3   0.020
 6F3  plan-1  H8   0.020
 6F3  plan-1  H9   0.020
 6F3  plan-2  C8   0.020
 6F3  plan-2  C4   0.020
 6F3  plan-2  N1   0.020
 6F3  plan-2  C7   0.020
 6F3  plan-2  O1   0.020
 6F3  plan-2  C10  0.020
 6F3  plan-2  C13  0.020
 6F3  plan-2  C12  0.020
 6F3  plan-2  C11  0.020
 6F3  plan-2  O2   0.020
 6F3  plan-2  C9   0.020
 6F3  plan-2  H1   0.020
 6F3  plan-2  H10  0.020
 6F3  plan-2  H12  0.020
 6F3  plan-2  H13  0.020

