# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:41:42 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NCc2occc2)c(c1)[N+]([O-])=O
#
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
 LC8  LC8  4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide  ligand  31  20  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LC8
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
 LC8  O3   O  O      0  -0.417  -5.6256   6.4025  13.6910
 LC8  C4   C  CH2    0  -0.371  -1.7490   5.7202  14.3530
 LC8  C5   C  CR5    0   0.330  -1.3259   7.0474  13.8475
 LC8  O4   O  O     -1  -0.387  -7.3329   5.2378  14.1959
 LC8  C6   C  CR15   0  -0.369  -0.6633   7.4272  12.7290
 LC8  N1   N  NH1    0  -0.672  -3.1944   5.5861  14.3002
 LC8  C7   C  CR15   0  -0.328  -0.5399   8.8483  12.7994
 LC8  C8   C  CR15   0  -0.005  -1.1416   9.2157  13.9540
 LC8  N2   N  N      1   0.351  -6.1343   5.4032  14.1691
 LC8  C9   C  CR6    0   0.215  -5.2825   4.3888  14.7186
 LC8  C10  C  CR16   0  -0.293  -5.9152   3.2531  15.2211
 LC8  N    N  NC2    0  -0.886  -5.4384  -0.3618  15.4175
 LC8  C    C  CR6    0  -0.243  -5.1768   2.2358  15.7671
 LC8  O    O  OS     0  -0.666  -5.3925   0.5079  17.7366
 LC8  C1   C  CR16   0  -0.187  -3.7799   2.3358  15.8251
 LC8  C2   C  CR16   0  -0.369  -3.1492   3.4416  15.3341
 LC8  C3   C  CR6    0   0.432  -3.8639   4.5274  14.7581
 LC8  O1   O  OS     0  -0.650  -7.4120   1.0358  16.3583
 LC8  O2   O  O      0  -0.405  -1.6205   8.1326  14.5986
 LC8  S    S  S      0   1.367  -5.9733   0.8197  16.4385
 LC8  H1   H  HCH2   0   0.282  -1.2644   4.9543  13.7422
 LC8  H2   H  HCH2   0   0.278  -1.4006   5.5809  15.3810
 LC8  H3   H  HCR5   0   0.268  -0.3062   6.7747  11.9486
 LC8  H4   H  HNH1   0   0.420  -3.7256   6.3127  13.8488
 LC8  H5   H  HCR5   0   0.266  -0.0680   9.5024  12.0848
 LC8  H6   H  HCR5   0   0.281  -1.3001  10.1702  14.4289
 LC8  H7   H  HCR6   0   0.315  -6.9922   3.1827  15.1749
 LC8  H8   H  HNC2   0   0.420  -5.5337  -1.2849  15.8311
 LC8  H9   H  HNC2   0   0.416  -5.8908  -0.3330  14.5094
 LC8  H10  H  HCR6   0   0.298  -3.1859   1.5374  16.2502
 LC8  H11  H  HCR6   0   0.309  -2.0714   3.4823  15.3852

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
 LC8  C6   C7   aromatic  1.428  0.020  1.428
 LC8  C6   C5   aromatic  1.354  0.020  1.354
 LC8  O3   N2   double    1.219  0.020  1.219
 LC8  C7   C8   aromatic  1.353  0.020  1.353
 LC8  C5   C4   single    1.482  0.020  1.482
 LC8  C5   O2   aromatic  1.352  0.020  1.352
 LC8  C4   N1   single    1.452  0.020  1.452
 LC8  N1   C3   single    1.334  0.020  1.334
 LC8  O4   N2   single    1.210  0.020  1.210
 LC8  N2   C9   single    1.434  0.020  1.434
 LC8  C3   C9   aromatic  1.426  0.020  1.426
 LC8  C3   C2   aromatic  1.422  0.020  1.422
 LC8  C9   C10  aromatic  1.394  0.020  1.394
 LC8  C8   O2   aromatic  1.348  0.020  1.348
 LC8  C2   C1   aromatic  1.364  0.020  1.364
 LC8  C10  C    aromatic  1.371  0.020  1.371
 LC8  C1   C    aromatic  1.402  0.020  1.402
 LC8  C    S    single    1.758  0.020  1.758
 LC8  N    S    single    1.651  0.020  1.651
 LC8  O1   S    double    1.457  0.020  1.457
 LC8  S    O    double    1.456  0.020  1.456
 LC8  C4   H1   single    0.970  0.020  1.090
 LC8  C4   H2   single    0.970  0.020  1.090
 LC8  C6   H3   single    0.930  0.020  1.080
 LC8  N1   H4   single    0.860  0.020  1.020
 LC8  C7   H5   single    0.930  0.020  1.080
 LC8  C8   H6   single    0.930  0.020  1.080
 LC8  C10  H7   single    0.930  0.020  1.080
 LC8  N    H8   single    0.890  0.020  1.040
 LC8  N    H9   single    0.890  0.020  1.040
 LC8  C1   H10  single    0.930  0.020  1.080
 LC8  C2   H11  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
 LC8  H2   C4   H1   107.13  3.000
 LC8  H2   C4   N1   109.83  3.000
 LC8  H1   C4   N1   110.87  3.000
 LC8  H2   C4   C5   110.09  3.000
 LC8  H1   C4   C5   108.08  3.000
 LC8  N1   C4   C5   110.76  3.000
 LC8  O2   C5   C6   109.89  3.000
 LC8  O2   C5   C4   117.84  3.000
 LC8  C6   C5   C4   132.27  3.000
 LC8  H3   C6   C7   127.53  3.000
 LC8  H3   C6   C5   126.17  3.000
 LC8  C7   C6   C5   106.30  3.000
 LC8  H4   N1   C3   117.51  3.000
 LC8  H4   N1   C4   118.34  3.000
 LC8  C3   N1   C4   124.08  3.000
 LC8  H5   C7   C8   126.58  3.000
 LC8  H5   C7   C6   127.53  3.000
 LC8  C8   C7   C6   105.89  3.000
 LC8  H6   C8   O2   116.65  3.000
 LC8  H6   C8   C7   133.00  3.000
 LC8  O2   C8   C7   110.35  3.000
 LC8  C9   N2   O4   118.89  3.000
 LC8  C9   N2   O3   118.83  3.000
 LC8  O4   N2   O3   122.28  3.000
 LC8  C3   C9   C10  121.39  3.000
 LC8  C10  C9   N2   116.41  3.000
 LC8  C3   C9   N2   122.20  3.000
 LC8  H7   C10  C    120.39  3.000
 LC8  H7   C10  C9   119.36  3.000
 LC8  C    C10  C9   120.25  3.000
 LC8  H9   N    H8   110.38  3.000
 LC8  H9   N    S    112.87  3.000
 LC8  H8   N    S    111.60  3.000
 LC8  S    C    C1   119.55  3.000
 LC8  S    C    C10  120.39  3.000
 LC8  C1   C    C10  120.04  3.000
 LC8  H10  C1   C2   119.05  3.000
 LC8  H10  C1   C    120.71  3.000
 LC8  C2   C1   C    120.24  3.000
 LC8  H11  C2   C3   119.48  3.000
 LC8  H11  C2   C1   118.35  3.000
 LC8  C3   C2   C1   122.17  3.000
 LC8  C2   C3   C9   115.92  3.000
 LC8  C2   C3   N1   119.53  3.000
 LC8  C9   C3   N1   124.55  3.000
 LC8  C8   O2   C5   107.57  3.000
 LC8  O1   S    O    118.35  3.000
 LC8  O    S    C    109.40  3.000
 LC8  O1   S    C    107.87  3.000
 LC8  O    S    N    105.60  3.000
 LC8  O1   S    N    113.09  3.000
 LC8  C    S    N    101.16  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
 LC8  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 LC8  CONST_02  C7   C8   O2   C5      0.00   0.0  0
 LC8  CONST_03  O2   C8   C7   C6      0.00   0.0  0
 LC8  CONST_04  C8   O2   C5   C6      0.00   0.0  0
 LC8  CONST_05  O2   C5   C6   C7      0.00   0.0  0
 LC8  CONST_06  C1   C2   C3   C9      0.00   0.0  0
 LC8  CONST_07  C1   C    C10  C9      0.00   0.0  0
 LC8  CONST_08  C2   C3   C9   C10     0.00   0.0  0
 LC8  CONST_09  C2   C1   C    C10     0.00   0.0  0
 LC8  CONST_10  C3   C9   C10  C       0.00   0.0  0
 LC8  CONST_11  C3   C2   C1   C       0.00   0.0  0
 LC8  CONST_12  C7   C6   C5   C4    180.00   0.0  0
 LC8  CONST_13  C8   O2   C5   C4    180.00   0.0  0
 LC8  CONST_14  C10  C9   C3   N1    180.00   0.0  0
 LC8  CONST_15  C1   C2   C3   N1    180.00   0.0  0
 LC8  CONST_16  C2   C3   C9   N2    180.00   0.0  0
 LC8  CONST_17  C    C10  C9   N2    180.00   0.0  0
 LC8  CONST_18  S    C    C10  C9    180.00   0.0  0
 LC8  CONST_19  S    C    C1   C2    180.00   0.0  0
 LC8  CONST_20  H5   C7   C6   C5    180.00   0.0  0
 LC8  CONST_21  H6   C8   O2   C5    180.00   0.0  0
 LC8  CONST_22  H3   C6   C7   C8    180.00   0.0  0
 LC8  CONST_23  H11  C2   C3   C9    180.00   0.0  0
 LC8  CONST_24  H10  C1   C    C10   180.00   0.0  0
 LC8  CONST_25  H7   C10  C    C1    180.00   0.0  0
 LC8  CONST_26  C3   C9   N2   O3      0.00   0.0  0
 LC8  CONST_27  C10  C9   N2   O3    180.00   0.0  0
 LC8  CONST_28  C9   C3   N1   C4    180.00   0.0  0
 LC8  CONST_29  C2   C3   N1   C4      0.00   0.0  0
 LC8  CONST_30  C3   C9   N2   O4    180.00   0.0  0
 LC8  CONST_31  C10  C9   N2   O4      0.00   0.0  0
 LC8  CONST_32  H4   N1   C3   C9      0.00   0.0  0
 LC8  Var_01    C3   N1   C4   C5   -176.19  30.0  3
 LC8  Var_02    N1   C4   C5   C6   -110.67  30.0  2
 LC8  Var_03    N    S    C    C10   115.29  30.0  2
 LC8  Var_04    H8   N    S    C     160.26  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
 LC8  plan-1  C4   0.020
 LC8  plan-1  C5   0.020
 LC8  plan-1  C6   0.020
 LC8  plan-1  C7   0.020
 LC8  plan-1  C8   0.020
 LC8  plan-1  O2   0.020
 LC8  plan-1  H3   0.020
 LC8  plan-1  H5   0.020
 LC8  plan-1  H6   0.020
 LC8  plan-2  N1   0.020
 LC8  plan-2  N2   0.020
 LC8  plan-2  C9   0.020
 LC8  plan-2  C10  0.020
 LC8  plan-2  C    0.020
 LC8  plan-2  C1   0.020
 LC8  plan-2  C2   0.020
 LC8  plan-2  C3   0.020
 LC8  plan-2  S    0.020
 LC8  plan-2  H7   0.020
 LC8  plan-2  H10  0.020
 LC8  plan-2  H11  0.020
 LC8  plan-3  C4   0.020
 LC8  plan-3  N1   0.020
 LC8  plan-3  C3   0.020
 LC8  plan-3  H4   0.020
 LC8  plan-4  O3   0.020
 LC8  plan-4  O4   0.020
 LC8  plan-4  N2   0.020
 LC8  plan-4  C9   0.020

