# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:04:03 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(furan-2-ylmethylamino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NCc2occc2)cc1
#
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
 LBQ  LBQ  4-(furan-2-ylmethylamino)benzenesulfonamide  ligand  29  17  .  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_LBQ
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
 LBQ  C4   C  CH2   0  -0.363  -2.4771   5.9026  13.8909
 LBQ  C5   C  CR5   0   0.338  -2.1553   7.3259  13.6244
 LBQ  C6   C  CR15  0  -0.375  -1.9143   8.0082  12.4793
 LBQ  N1   N  NH1   0  -0.692  -3.8356   5.7573  14.3670
 LBQ  C7   C  CR15  0  -0.330  -1.6520   9.3592  12.8635
 LBQ  C8   C  CR15  0  -0.008  -1.7588   9.3876  14.2116
 LBQ  C9   C  CR16  0  -0.351  -3.5142   3.5017  15.1946
 LBQ  C10  C  CR16  0  -0.204  -4.0536   2.3674  15.7648
 LBQ  N    N  NC2   0  -0.887  -6.0399  -0.2316  15.5262
 LBQ  C    C  CR6   0  -0.256  -5.4167   2.2939  16.0310
 LBQ  O    O  OS    0  -0.661  -7.4330   1.1550  17.2202
 LBQ  C1   C  CR16  0  -0.222  -6.2444   3.3691  15.7171
 LBQ  C2   C  CR16  0  -0.337  -5.7107   4.5044  15.1510
 LBQ  C3   C  CR6   0   0.415  -4.3313   4.6056  14.8857
 LBQ  O1   O  OS    0  -0.676  -5.1379   0.3305  17.7651
 LBQ  O2   O  O     0  -0.405  -2.0627   8.1615  14.6836
 LBQ  H1   H  HCH2  0   0.261  -2.2974   5.3334  12.9722
 LBQ  H2   H  HCH2  0   0.266  -1.7895   5.5092  14.6440
 LBQ  H3   H  HCR5  0   0.265  -1.9227   7.6005  11.4810
 LBQ  H4   H  HNH1  0   0.395  -4.5098   6.4007  13.9832
 LBQ  H5   H  HCR5  0   0.264  -1.4166  10.1911  12.2201
 LBQ  H6   H  HCR5  0   0.279  -1.6483  10.1732  14.9412
 LBQ  H7   H  HCR6  0   0.279  -2.4525   3.5235  14.9921
 LBQ  H8   H  HCR6  0   0.280  -3.3992   1.5366  15.9952
 LBQ  H9   H  HNC2  0   0.413  -6.1716  -1.1820  15.8612
 LBQ  H10  H  HNC2  0   0.411  -6.7295  -0.0186  14.8123
 LBQ  H11  H  HCR6  0   0.277  -7.3071   3.3261  15.9128
 LBQ  H12  H  HCR6  0   0.271  -6.3614   5.3369  14.9126
 LBQ  S    S  S     0   1.354  -6.0754   0.8534  16.7786

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
 LBQ  C6   C7   aromatic  1.429  0.020  1.429
 LBQ  C6   C5   aromatic  1.355  0.020  1.355
 LBQ  C7   C8   aromatic  1.353  0.020  1.353
 LBQ  C4   C5   single    1.483  0.020  1.483
 LBQ  C4   N1   single    1.447  0.020  1.447
 LBQ  C5   O2   aromatic  1.352  0.020  1.352
 LBQ  N1   C3   single    1.357  0.020  1.357
 LBQ  C8   O2   aromatic  1.349  0.020  1.349
 LBQ  C3   C9   aromatic  1.408  0.020  1.408
 LBQ  C3   C2   aromatic  1.408  0.020  1.408
 LBQ  C9   C10  aromatic  1.379  0.020  1.379
 LBQ  C2   C1   aromatic  1.376  0.020  1.376
 LBQ  C10  C    aromatic  1.391  0.020  1.391
 LBQ  C1   C    aromatic  1.393  0.020  1.393
 LBQ  C    S    single    1.752  0.020  1.752
 LBQ  N    S    single    1.657  0.020  1.657
 LBQ  O    S    double    1.459  0.020  1.459
 LBQ  S    O1   double    1.458  0.020  1.458
 LBQ  C4   H1   single    0.970  0.020  1.090
 LBQ  C4   H2   single    0.970  0.020  1.090
 LBQ  C6   H3   single    0.930  0.020  1.080
 LBQ  N1   H4   single    0.890  0.020  1.040
 LBQ  C7   H5   single    0.930  0.020  1.080
 LBQ  C8   H6   single    0.930  0.020  1.080
 LBQ  C9   H7   single    0.930  0.020  1.080
 LBQ  C10  H8   single    0.930  0.020  1.080
 LBQ  N    H9   single    0.890  0.020  1.040
 LBQ  N    H10  single    0.890  0.020  1.040
 LBQ  C1   H11  single    0.930  0.020  1.080
 LBQ  C2   H12  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
 LBQ  H2   C4   H1   106.72  3.000
 LBQ  H2   C4   N1   109.14  3.000
 LBQ  H1   C4   N1   112.19  3.000
 LBQ  H2   C4   C5   109.43  3.000
 LBQ  H1   C4   C5   108.19  3.000
 LBQ  N1   C4   C5   111.05  3.000
 LBQ  O2   C5   C6   109.80  3.000
 LBQ  O2   C5   C4   117.84  3.000
 LBQ  C6   C5   C4   132.36  3.000
 LBQ  H3   C6   C7   127.43  3.000
 LBQ  H3   C6   C5   126.21  3.000
 LBQ  C7   C6   C5   106.35  3.000
 LBQ  H4   N1   C3   116.30  3.000
 LBQ  H4   N1   C4   116.02  3.000
 LBQ  C3   N1   C4   123.64  3.000
 LBQ  H5   C7   C8   126.58  3.000
 LBQ  H5   C7   C6   127.55  3.000
 LBQ  C8   C7   C6   105.87  3.000
 LBQ  H6   C8   O2   116.67  3.000
 LBQ  H6   C8   C7   132.99  3.000
 LBQ  O2   C8   C7   110.33  3.000
 LBQ  H7   C9   C3   120.88  3.000
 LBQ  H7   C9   C10  118.56  3.000
 LBQ  C3   C9   C10  120.57  3.000
 LBQ  H8   C10  C    120.74  3.000
 LBQ  H8   C10  C9   118.87  3.000
 LBQ  C    C10  C9   120.39  3.000
 LBQ  H10  N    H9   109.88  3.000
 LBQ  H10  N    S    112.30  3.000
 LBQ  H9   N    S    111.12  3.000
 LBQ  S    C    C1   120.51  3.000
 LBQ  S    C    C10  119.59  3.000
 LBQ  C1   C    C10  119.90  3.000
 LBQ  H11  C1   C2   119.23  3.000
 LBQ  H11  C1   C    120.83  3.000
 LBQ  C2   C1   C    119.94  3.000
 LBQ  H12  C2   C3   119.45  3.000
 LBQ  H12  C2   C1   119.44  3.000
 LBQ  C3   C2   C1   121.10  3.000
 LBQ  C2   C3   C9   118.09  3.000
 LBQ  C2   C3   N1   119.39  3.000
 LBQ  C9   C3   N1   122.51  3.000
 LBQ  C8   O2   C5   107.65  3.000
 LBQ  O1   S    O    117.88  3.000
 LBQ  O1   S    C    109.99  3.000
 LBQ  O    S    C    108.01  3.000
 LBQ  O1   S    N    105.23  3.000
 LBQ  O    S    N    112.58  3.000
 LBQ  C    S    N    102.00  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
 LBQ  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 LBQ  CONST_02  C7   C8   O2   C5      0.00   0.0  0
 LBQ  CONST_03  O2   C8   C7   C6      0.00   0.0  0
 LBQ  CONST_04  C8   O2   C5   C6      0.00   0.0  0
 LBQ  CONST_05  O2   C5   C6   C7      0.00   0.0  0
 LBQ  CONST_06  C1   C2   C3   C9      0.00   0.0  0
 LBQ  CONST_07  C1   C    C10  C9      0.00   0.0  0
 LBQ  CONST_08  C2   C3   C9   C10     0.00   0.0  0
 LBQ  CONST_09  C2   C1   C    C10     0.00   0.0  0
 LBQ  CONST_10  C3   C9   C10  C       0.00   0.0  0
 LBQ  CONST_11  C3   C2   C1   C       0.00   0.0  0
 LBQ  CONST_12  C7   C6   C5   C4    180.00   0.0  0
 LBQ  CONST_13  C8   O2   C5   C4    180.00   0.0  0
 LBQ  CONST_14  C10  C9   C3   N1    180.00   0.0  0
 LBQ  CONST_15  C1   C2   C3   N1    180.00   0.0  0
 LBQ  CONST_16  S    C    C10  C9    180.00   0.0  0
 LBQ  CONST_17  S    C    C1   C2    180.00   0.0  0
 LBQ  CONST_18  H5   C7   C6   C5    180.00   0.0  0
 LBQ  CONST_19  H6   C8   O2   C5    180.00   0.0  0
 LBQ  CONST_20  H3   C6   C7   C8    180.00   0.0  0
 LBQ  CONST_21  H12  C2   C3   C9    180.00   0.0  0
 LBQ  CONST_22  H11  C1   C    C10   180.00   0.0  0
 LBQ  CONST_23  H7   C9   C10  C     180.00   0.0  0
 LBQ  CONST_24  H8   C10  C    C1    180.00   0.0  0
 LBQ  CONST_25  C9   C3   N1   C4      0.00   0.0  0
 LBQ  CONST_26  C2   C3   N1   C4    180.00   0.0  0
 LBQ  CONST_27  H4   N1   C3   C9    180.00   0.0  0
 LBQ  Var_01    C3   N1   C4   C5   -169.27  30.0  3
 LBQ  Var_02    N1   C4   C5   C6   -111.59  30.0  2
 LBQ  Var_03    N    S    C    C10   -74.05  30.0  2
 LBQ  Var_04    H9   N    S    C     165.57  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
 LBQ  plan-1  C4   0.020
 LBQ  plan-1  C5   0.020
 LBQ  plan-1  C6   0.020
 LBQ  plan-1  C7   0.020
 LBQ  plan-1  C8   0.020
 LBQ  plan-1  O2   0.020
 LBQ  plan-1  H3   0.020
 LBQ  plan-1  H5   0.020
 LBQ  plan-1  H6   0.020
 LBQ  plan-2  N1   0.020
 LBQ  plan-2  C9   0.020
 LBQ  plan-2  C10  0.020
 LBQ  plan-2  C    0.020
 LBQ  plan-2  C1   0.020
 LBQ  plan-2  C2   0.020
 LBQ  plan-2  C3   0.020
 LBQ  plan-2  H7   0.020
 LBQ  plan-2  H8   0.020
 LBQ  plan-2  H11  0.020
 LBQ  plan-2  H12  0.020
 LBQ  plan-2  S    0.020
 LBQ  plan-3  C4   0.020
 LBQ  plan-3  N1   0.020
 LBQ  plan-3  C3   0.020
 LBQ  plan-3  H4   0.020

