# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:17:55 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
#
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
 6YQ  6YQ  4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide  ligand  35  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6YQ
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
 6YQ  CL1  CL  CL    0  -0.082   3.3496  -2.3351  -0.3936
 6YQ  C6   C   CR6   0   0.003   2.4311  -0.8870  -0.2468
 6YQ  C1   C   CR6   0  -0.140   3.0241   0.3316   0.0836
 6YQ  S7   S   S     0   1.385   4.7858   0.4960   0.3174
 6YQ  O9   O   OS    0  -0.640   5.0300   1.8974   0.6138
 6YQ  N10  N   NC2   0  -0.884   5.0469  -0.4464   1.6302
 6YQ  O8   O   OS    0  -0.649   5.4606  -0.1182  -0.8109
 6YQ  C5   C   CR16  0  -0.203   1.0675  -0.9583  -0.4553
 6YQ  C4   C   CR6   0  -0.009   0.2784   0.1820  -0.3281
 6YQ  C3   C   CR16  0  -0.268   0.8695   1.3936   0.0081
 6YQ  C2   C   CR16  0  -0.236   2.2384   1.4665   0.2074
 6YQ  C11  C   C     0   0.369  -1.1871   0.0556  -0.5697
 6YQ  O12  O   O     0  -0.351  -1.6705  -0.9657  -0.9898
 6YQ  C13  C   CH2   0  -0.458  -2.0547   1.2636  -0.2577
 6YQ  N14  N   NR5   0  -0.506  -3.4418   0.9944  -0.4780
 6YQ  C18  C   CR56  0   0.351  -4.2747   0.2618   0.3302
 6YQ  C20  C   CR16  0  -0.305  -4.0865  -0.3455   1.5661
 6YQ  C21  C   CR16  0  -0.275  -5.1780  -1.0045   2.1045
 6YQ  C22  C   CR16  0  -0.273  -6.4099  -1.0557   1.4342
 6YQ  C23  C   CR16  0  -0.322  -6.5862  -0.4498   0.2035
 6YQ  C19  C   CR56  0   0.126  -5.4979   0.2177  -0.3573
 6YQ  N17  N   N     0  -0.465  -5.3904   0.8929  -1.5525
 6YQ  C16  C   CR15  0   0.111  -4.1646   1.3226  -1.5817
 6YQ  H1   H   HNC2  0   0.427   5.8723  -1.0286   1.5524
 6YQ  H2   H   HNC2  0   0.426   5.0037   0.0525   2.5111
 6YQ  H3   H   HCR6  0   0.299   0.6161  -1.9062  -0.7143
 6YQ  H4   H   HCR6  0   0.290   0.2866   2.2977   0.1137
 6YQ  H5   H   HCR6  0   0.301   2.6877   2.4148   0.4633
 6YQ  H6   H   HCH2  0   0.318  -1.8924   1.5824   0.7752
 6YQ  H7   H   HCH2  0   0.329  -1.7515   2.1037  -0.8866
 6YQ  H8   H   HCR6  0   0.268  -3.1391  -0.3189   2.0890
 6YQ  H9   H   HCR6  0   0.258  -5.0777  -1.4954   3.0635
 6YQ  H10  H   HCR6  0   0.255  -7.2357  -1.5843   1.8919
 6YQ  H11  H   HCR6  0   0.256  -7.5377  -0.4898  -0.3109
 6YQ  H12  H   HCR5  0   0.293  -3.7237   1.9009  -2.3817

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
 6YQ  C13  N14  single    1.430  0.020  1.430
 6YQ  C13  C11  single    1.520  0.020  1.520
 6YQ  C3   C2   aromatic  1.385  0.020  1.385
 6YQ  C3   C4   aromatic  1.389  0.020  1.389
 6YQ  C16  N14  aromatic  1.359  0.020  1.359
 6YQ  C16  N17  aromatic  1.299  0.020  1.299
 6YQ  N14  C18  aromatic  1.372  0.020  1.372
 6YQ  C2   C1   aromatic  1.386  0.020  1.386
 6YQ  N10  S7   single    1.637  0.020  1.637
 6YQ  N17  C19  aromatic  1.377  0.020  1.377
 6YQ  C18  C19  aromatic  1.404  0.020  1.404
 6YQ  C18  C20  aromatic  1.390  0.020  1.390
 6YQ  C19  C23  aromatic  1.394  0.020  1.394
 6YQ  C20  C21  aromatic  1.384  0.020  1.384
 6YQ  C11  C4   single    1.491  0.020  1.491
 6YQ  C11  O12  double    1.205  0.020  1.205
 6YQ  C4   C5   aromatic  1.393  0.020  1.393
 6YQ  C23  C22  aromatic  1.383  0.020  1.383
 6YQ  C21  C22  aromatic  1.403  0.020  1.403
 6YQ  C1   S7   single    1.785  0.020  1.785
 6YQ  C1   C6   aromatic  1.395  0.020  1.395
 6YQ  S7   O8   double    1.451  0.020  1.451
 6YQ  S7   O9   double    1.453  0.020  1.453
 6YQ  C5   C6   aromatic  1.381  0.020  1.381
 6YQ  C6   CL1  single    1.721  0.020  1.721
 6YQ  N10  H1   single    0.890  0.020  1.040
 6YQ  N10  H2   single    0.890  0.020  1.040
 6YQ  C5   H3   single    0.930  0.020  1.080
 6YQ  C3   H4   single    0.930  0.020  1.080
 6YQ  C2   H5   single    0.930  0.020  1.080
 6YQ  C13  H6   single    0.970  0.020  1.090
 6YQ  C13  H7   single    0.970  0.020  1.090
 6YQ  C20  H8   single    0.930  0.020  1.080
 6YQ  C21  H9   single    0.930  0.020  1.080
 6YQ  C22  H10  single    0.930  0.020  1.080
 6YQ  C23  H11  single    0.930  0.020  1.080
 6YQ  C16  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
 6YQ  C5   C6   C1   120.04  3.000
 6YQ  C5   C6   CL1  118.07  3.000
 6YQ  C1   C6   CL1  121.90  3.000
 6YQ  C2   C1   S7   118.20  3.000
 6YQ  S7   C1   C6   122.08  3.000
 6YQ  C2   C1   C6   119.70  3.000
 6YQ  O8   S7   N10  107.80  3.000
 6YQ  O8   S7   O9   119.26  3.000
 6YQ  N10  S7   O9   111.39  3.000
 6YQ  O9   S7   C1   106.35  3.000
 6YQ  O8   S7   C1   108.55  3.000
 6YQ  N10  S7   C1   102.09  3.000
 6YQ  H2   N10  H1   112.61  3.000
 6YQ  H2   N10  S7   114.02  3.000
 6YQ  H1   N10  S7   113.53  3.000
 6YQ  H3   C5   C4   120.21  3.000
 6YQ  H3   C5   C6   119.57  3.000
 6YQ  C4   C5   C6   120.22  3.000
 6YQ  C11  C4   C3   122.11  3.000
 6YQ  C11  C4   C5   118.22  3.000
 6YQ  C3   C4   C5   119.68  3.000
 6YQ  H4   C3   C2   118.35  3.000
 6YQ  H4   C3   C4   121.57  3.000
 6YQ  C2   C3   C4   120.07  3.000
 6YQ  H5   C2   C3   119.43  3.000
 6YQ  H5   C2   C1   120.28  3.000
 6YQ  C3   C2   C1   120.29  3.000
 6YQ  C13  C11  O12  121.07  3.000
 6YQ  O12  C11  C4   121.51  3.000
 6YQ  C13  C11  C4   117.42  3.000
 6YQ  H7   C13  H6   106.17  3.000
 6YQ  H7   C13  N14  108.98  3.000
 6YQ  H6   C13  N14  110.15  3.000
 6YQ  H7   C13  C11  109.56  3.000
 6YQ  H6   C13  C11  109.94  3.000
 6YQ  N14  C13  C11  111.87  3.000
 6YQ  C16  N14  C18  106.52  3.000
 6YQ  C18  N14  C13  126.76  3.000
 6YQ  C16  N14  C13  126.53  3.000
 6YQ  C19  C18  C20  122.67  3.000
 6YQ  C20  C18  N14  132.43  3.000
 6YQ  C19  C18  N14  104.90  3.000
 6YQ  H8   C20  C21  120.94  3.000
 6YQ  H8   C20  C18  122.50  3.000
 6YQ  C21  C20  C18  116.56  3.000
 6YQ  H9   C21  C22  119.22  3.000
 6YQ  H9   C21  C20  119.19  3.000
 6YQ  C22  C21  C20  121.59  3.000
 6YQ  H10  C22  C23  119.54  3.000
 6YQ  H10  C22  C21  119.06  3.000
 6YQ  C23  C22  C21  121.39  3.000
 6YQ  H11  C23  C19  120.84  3.000
 6YQ  H11  C23  C22  121.25  3.000
 6YQ  C19  C23  C22  117.91  3.000
 6YQ  N17  C19  C23  130.14  3.000
 6YQ  C23  C19  C18  119.87  3.000
 6YQ  N17  C19  C18  109.98  3.000
 6YQ  C16  N17  C19  104.79  3.000
 6YQ  H12  C16  N17  125.33  3.000
 6YQ  H12  C16  N14  120.87  3.000
 6YQ  N17  C16  N14  113.80  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
 6YQ  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 6YQ  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 6YQ  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 6YQ  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 6YQ  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 6YQ  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 6YQ  CONST_07  C19  N17  C16  N14     0.00   0.0  0
 6YQ  CONST_08  N17  C19  C18  N14     0.00   0.0  0
 6YQ  CONST_09  C23  C19  C18  N14   180.00   0.0  0
 6YQ  CONST_10  C21  C20  C18  N14   180.00   0.0  0
 6YQ  CONST_11  N17  C16  N14  C18     0.00   0.0  0
 6YQ  CONST_12  C16  N17  C19  C18     0.00   0.0  0
 6YQ  CONST_13  C22  C23  C19  C18     0.00   0.0  0
 6YQ  CONST_14  C22  C21  C20  C18     0.00   0.0  0
 6YQ  CONST_15  C16  N14  C18  C20   180.00   0.0  0
 6YQ  CONST_16  N17  C19  C18  C20   180.00   0.0  0
 6YQ  CONST_17  C23  C19  C18  C20     0.00   0.0  0
 6YQ  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 6YQ  CONST_19  C19  C18  C20  C21     0.00   0.0  0
 6YQ  CONST_20  C19  C23  C22  C21     0.00   0.0  0
 6YQ  CONST_21  N17  C19  C23  C22   180.00   0.0  0
 6YQ  CONST_22  C16  N17  C19  C23   180.00   0.0  0
 6YQ  CONST_23  C16  N14  C18  C19     0.00   0.0  0
 6YQ  CONST_24  C2   C1   C6   CL1   180.00   0.0  0
 6YQ  CONST_25  C4   C5   C6   CL1   180.00   0.0  0
 6YQ  CONST_26  C11  C4   C5   C6    180.00   0.0  0
 6YQ  CONST_27  C3   C2   C1   S7    180.00   0.0  0
 6YQ  CONST_28  C5   C6   C1   S7    180.00   0.0  0
 6YQ  CONST_29  C11  C4   C3   C2    180.00   0.0  0
 6YQ  CONST_30  N17  C16  N14  C13   180.00   0.0  0
 6YQ  CONST_31  C19  C18  N14  C13   180.00   0.0  0
 6YQ  CONST_32  C20  C18  N14  C13     0.00   0.0  0
 6YQ  CONST_33  H5   C2   C1   C6    180.00   0.0  0
 6YQ  CONST_34  H4   C3   C2   C1    180.00   0.0  0
 6YQ  CONST_35  H3   C5   C6   C1    180.00   0.0  0
 6YQ  CONST_36  H8   C20  C18  N14     0.00   0.0  0
 6YQ  CONST_37  H12  C16  N14  C18   180.00   0.0  0
 6YQ  CONST_38  H11  C23  C19  C18   180.00   0.0  0
 6YQ  CONST_39  H9   C21  C20  C18   180.00   0.0  0
 6YQ  CONST_40  H10  C22  C21  C20   180.00   0.0  0
 6YQ  Var_01    N10  S7   C1   C6    -64.52  30.0  2
 6YQ  Var_02    C13  C11  C4   C5    172.50  30.0  2
 6YQ  Var_03    N14  C13  C11  C4   -177.52  30.0  1
 6YQ  Var_04    C16  N14  C13  C11   -98.25  30.0  2
 6YQ  Var_05    H1   N10  S7   C1    137.18  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
 6YQ  plan-1  CL1  0.020
 6YQ  plan-1  C6   0.020
 6YQ  plan-1  C1   0.020
 6YQ  plan-1  S7   0.020
 6YQ  plan-1  C5   0.020
 6YQ  plan-1  C4   0.020
 6YQ  plan-1  C3   0.020
 6YQ  plan-1  C2   0.020
 6YQ  plan-1  C11  0.020
 6YQ  plan-1  H3   0.020
 6YQ  plan-1  H4   0.020
 6YQ  plan-1  H5   0.020
 6YQ  plan-2  C13  0.020
 6YQ  plan-2  N14  0.020
 6YQ  plan-2  C18  0.020
 6YQ  plan-2  C20  0.020
 6YQ  plan-2  C21  0.020
 6YQ  plan-2  C22  0.020
 6YQ  plan-2  C23  0.020
 6YQ  plan-2  C19  0.020
 6YQ  plan-2  N17  0.020
 6YQ  plan-2  C16  0.020
 6YQ  plan-2  H8   0.020
 6YQ  plan-2  H9   0.020
 6YQ  plan-2  H10  0.020
 6YQ  plan-2  H11  0.020
 6YQ  plan-2  H12  0.020
 6YQ  plan-3  C4   0.020
 6YQ  plan-3  C11  0.020
 6YQ  plan-3  O12  0.020
 6YQ  plan-3  C13  0.020

