# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:43:21 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
#
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
 E38  E38  5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide  ligand  36  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E38
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
 E38  N1    N   NR15  0  -0.704   3.3722  -2.6440  -0.0091
 E38  C2    C   CR5   0   0.314   2.2656  -1.8571   0.0269
 E38  N3    N   N     0  -0.463   2.5348  -0.5818   0.0474
 E38  C4    C   CR56  0   0.158   3.9077  -0.5141   0.0232
 E38  C5    C   CR56  0   0.337   4.4562  -1.8057  -0.0127
 E38  C6    C   CR16  0  -0.292   5.8235  -2.0334  -0.0442
 E38  C7    C   CR16  0  -0.255   6.6490  -0.9211  -0.0376
 E38  C8    C   CR6   0  -0.123   6.1022   0.3672   0.0002
 E38  C9    C   CR16  0  -0.305   4.7397   0.6026   0.0308
 E38  S10   S   S2    0   0.100   0.6853  -2.5855   0.0470
 E38  C11   C   CH2   0  -0.708  -0.3016  -1.0713   0.0102
 E38  C12   C   C     0   0.400  -1.7536  -1.4686   0.0275
 E38  O13   O   O     0  -0.370  -2.0776  -2.6334   0.0633
 E38  BR14  BR  BR    0  -0.058   7.2836   1.8468   0.0096
 E38  C15   C   CR6   0   0.030  -2.7651  -0.3808  -0.0017
 E38  C16   C   CR16  0  -0.268  -4.1137  -0.7277   0.0146
 E38  C17   C   CR6   0  -0.117  -5.0913   0.2498  -0.0168
 E38  C18   C   CR6   0  -0.028  -4.7201   1.5938  -0.0654
 E38  C19   C   CR16  0  -0.171  -3.3821   1.9486  -0.0757
 E38  C20   C   CR16  0  -0.286  -2.4103   0.9636  -0.0472
 E38  S21   S   S     0   1.375  -6.8028  -0.2709  -0.0371
 E38  O22   O   OS    0  -0.643  -7.4499   0.3803  -1.1581
 E38  CL23  CL  CL    0  -0.073  -5.8934   2.8507  -0.0895
 E38  O24   O   OS    0  -0.642  -6.7899  -1.7186   0.0556
 E38  N25   N   NC2   0  -0.876  -7.5133   0.2794   1.3252
 E38  H6    H   HCR6  0   0.281   6.2403  -3.0310  -0.0740
 E38  H7    H   HCR6  0   0.279   7.7212  -1.0587  -0.0618
 E38  H9    H   HCR6  0   0.279   4.3257   1.6016   0.0606
 E38  H11   H   HCH2  0   0.330  -0.0670  -0.4441   0.8726
 E38  H11A  H   HCH2  0   0.330  -0.0722  -0.4945  -0.8881
 E38  H16   H   HCR6  0   0.299  -4.3971  -1.7705   0.0508
 E38  H19   H   HCR6  0   0.307  -3.0995   2.9914  -0.1092
 E38  H20   H   HCR6  0   0.292  -1.3735   1.2721  -0.0604
 E38  HN25  H   HNC2  0   0.426  -7.1433  -0.1115   2.1837
 E38  HN2A  H   HNC2  0   0.417  -7.6473   1.2819   1.3788
 E38  HN1   H   HNR5  0   0.429   3.3948  -3.6518  -0.0365

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
 E38  N1   C2    aromatic  1.358  0.020  1.358
 E38  N1   C5    aromatic  1.370  0.020  1.370
 E38  S10  C2    single    1.740  0.020  1.740
 E38  C2   N3    aromatic  1.304  0.020  1.304
 E38  N3   C4    aromatic  1.375  0.020  1.375
 E38  C5   C4    aromatic  1.404  0.020  1.404
 E38  C4   C9    aromatic  1.393  0.020  1.393
 E38  C6   C5    aromatic  1.386  0.020  1.386
 E38  C6   C7    aromatic  1.385  0.020  1.385
 E38  C6   H6    single    0.930  0.020  1.080
 E38  C7   C8    aromatic  1.400  0.020  1.400
 E38  C7   H7    single    0.930  0.020  1.080
 E38  C8   C9    aromatic  1.383  0.020  1.383
 E38  C8   BR14  single    1.893  0.020  1.893
 E38  C9   H9    single    0.930  0.020  1.080
 E38  S10  C11   single    1.808  0.020  1.808
 E38  C11  C12   single    1.505  0.020  1.505
 E38  C11  H11   single    0.970  0.020  1.090
 E38  C11  H11A  single    0.970  0.020  1.090
 E38  O13  C12   double    1.210  0.020  1.210
 E38  C12  C15   single    1.486  0.020  1.486
 E38  C15  C20   aromatic  1.391  0.020  1.391
 E38  C15  C16   aromatic  1.393  0.020  1.393
 E38  C16  C17   aromatic  1.383  0.020  1.383
 E38  C16  H16   single    0.930  0.020  1.080
 E38  C17  C18   aromatic  1.395  0.020  1.395
 E38  C17  S21   single    1.789  0.020  1.789
 E38  C19  C18   aromatic  1.384  0.020  1.384
 E38  C18  CL23  single    1.720  0.020  1.720
 E38  C20  C19   aromatic  1.384  0.020  1.384
 E38  C19  H19   single    0.930  0.020  1.080
 E38  C20  H20   single    0.930  0.020  1.080
 E38  N25  S21   single    1.632  0.020  1.632
 E38  S21  O22   double    1.449  0.020  1.449
 E38  S21  O24   double    1.451  0.020  1.451
 E38  N25  HN25  single    0.890  0.020  1.040
 E38  N25  HN2A  single    0.890  0.020  1.040
 E38  N1   HN1   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
 E38  HN1   N1   C5    126.40  3.000
 E38  HN1   N1   C2    126.73  3.000
 E38  C5    N1   C2    106.87  3.000
 E38  S10   C2   N3    126.65  3.000
 E38  N3    C2   N1    113.51  3.000
 E38  S10   C2   N1    119.84  3.000
 E38  C4    N3   C2    104.72  3.000
 E38  C9    C4   C5    120.30  3.000
 E38  C9    C4   N3    129.50  3.000
 E38  C5    C4   N3    110.21  3.000
 E38  C6    C5   C4    122.48  3.000
 E38  C6    C5   N1    132.82  3.000
 E38  C4    C5   N1    104.69  3.000
 E38  H6    C6   C7    120.74  3.000
 E38  H6    C6   C5    122.15  3.000
 E38  C7    C6   C5    117.11  3.000
 E38  H7    C7   C8    120.33  3.000
 E38  H7    C7   C6    119.25  3.000
 E38  C8    C7   C6    120.42  3.000
 E38  BR14  C8   C9    118.79  3.000
 E38  BR14  C8   C7    118.39  3.000
 E38  C9    C8   C7    122.82  3.000
 E38  H9    C9   C8    122.33  3.000
 E38  H9    C9   C4    120.80  3.000
 E38  C8    C9   C4    116.87  3.000
 E38  C11   S10  C2     98.33  3.000
 E38  H11A  C11  H11   107.53  3.000
 E38  H11A  C11  C12   110.58  3.000
 E38  H11   C11  C12   110.47  3.000
 E38  H11A  C11  S10   110.15  3.000
 E38  H11   C11  S10   110.35  3.000
 E38  C12   C11  S10   107.77  3.000
 E38  C15   C12  O13   121.56  3.000
 E38  C15   C12  C11   117.59  3.000
 E38  O13   C12  C11   120.85  3.000
 E38  C20   C15  C16   119.21  3.000
 E38  C16   C15  C12   118.47  3.000
 E38  C20   C15  C12   122.32  3.000
 E38  H16   C16  C17   119.81  3.000
 E38  H16   C16  C15   119.64  3.000
 E38  C17   C16  C15   120.55  3.000
 E38  S21   C17  C18   122.31  3.000
 E38  S21   C17  C16   118.09  3.000
 E38  C18   C17  C16   119.58  3.000
 E38  CL23  C18  C19   118.17  3.000
 E38  CL23  C18  C17   121.54  3.000
 E38  C19   C18  C17   120.28  3.000
 E38  H19   C19  C20   120.24  3.000
 E38  H19   C19  C18   120.01  3.000
 E38  C20   C19  C18   119.75  3.000
 E38  H20   C20  C19   118.02  3.000
 E38  H20   C20  C15   121.35  3.000
 E38  C19   C20  C15   120.63  3.000
 E38  N25   S21  O24   106.68  3.000
 E38  O24   S21  O22   120.13  3.000
 E38  N25   S21  O22   107.44  3.000
 E38  O24   S21  C17   106.33  3.000
 E38  O22   S21  C17   107.77  3.000
 E38  N25   S21  C17   107.99  3.000
 E38  HN2A  N25  HN25  112.66  3.000
 E38  HN2A  N25  S21   115.82  3.000
 E38  HN25  N25  S21   114.72  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
 E38  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 E38  CONST_02  N3    C4   C5   N1      0.00   0.0  0
 E38  CONST_03  C9    C4   C5   N1    180.00   0.0  0
 E38  CONST_04  C7    C6   C5   N1    180.00   0.0  0
 E38  CONST_05  C4    C5   N1   C2      0.00   0.0  0
 E38  CONST_06  C6    C5   N1   C2    180.00   0.0  0
 E38  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 E38  CONST_08  C9    C4   N3   C2    180.00   0.0  0
 E38  CONST_09  C5    N1   C2   N3      0.00   0.0  0
 E38  CONST_10  C6    C5   C4   N3    180.00   0.0  0
 E38  CONST_11  C8    C9   C4   N3    180.00   0.0  0
 E38  CONST_12  C7    C6   C5   C4      0.00   0.0  0
 E38  CONST_13  C7    C8   C9   C4      0.00   0.0  0
 E38  CONST_14  C8    C9   C4   C5      0.00   0.0  0
 E38  CONST_15  C8    C7   C6   C5      0.00   0.0  0
 E38  CONST_16  C9    C4   C5   C6      0.00   0.0  0
 E38  CONST_17  C9    C8   C7   C6      0.00   0.0  0
 E38  CONST_18  C18   C19  C20  C15     0.00   0.0  0
 E38  CONST_19  C18   C17  C16  C15     0.00   0.0  0
 E38  CONST_20  C19   C20  C15  C16     0.00   0.0  0
 E38  CONST_21  C19   C18  C17  C16     0.00   0.0  0
 E38  CONST_22  C20   C15  C16  C17     0.00   0.0  0
 E38  CONST_23  C20   C19  C18  C17     0.00   0.0  0
 E38  CONST_24  S10   C2   N3   C4    180.00   0.0  0
 E38  CONST_25  BR14  C8   C9   C4    180.00   0.0  0
 E38  CONST_26  S10   C2   N1   C5    180.00   0.0  0
 E38  CONST_27  BR14  C8   C7   C6    180.00   0.0  0
 E38  CONST_28  C19   C20  C15  C12   180.00   0.0  0
 E38  CONST_29  C17   C16  C15  C12   180.00   0.0  0
 E38  CONST_30  S21   C17  C16  C15   180.00   0.0  0
 E38  CONST_31  CL23  C18  C17  C16   180.00   0.0  0
 E38  CONST_32  S21   C17  C18  C19   180.00   0.0  0
 E38  CONST_33  CL23  C18  C19  C20   180.00   0.0  0
 E38  CONST_34  H6    C6   C5   N1      0.00   0.0  0
 E38  CONST_35  HN1   N1   C2   N3    180.00   0.0  0
 E38  CONST_36  H9    C9   C4   N3      0.00   0.0  0
 E38  CONST_37  H7    C7   C6   C5    180.00   0.0  0
 E38  CONST_38  H19   C19  C20  C15   180.00   0.0  0
 E38  CONST_39  H20   C20  C15  C16   180.00   0.0  0
 E38  CONST_40  H16   C16  C17  C18   180.00   0.0  0
 E38  Var_01    C20   C15  C12  C11     0.17  30.0  2
 E38  Var_02    N25   S21  C17  C16   117.06  30.0  2
 E38  Var_03    C12   C11  S10  C2   -179.77  30.0  3
 E38  Var_04    C15   C12  C11  S10  -179.82  30.0  3
 E38  Var_05    HN25  N25  S21  C17   -64.21  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
 E38  plan-1  C12   0.020
 E38  plan-1  C15   0.020
 E38  plan-1  C16   0.020
 E38  plan-1  C17   0.020
 E38  plan-1  C18   0.020
 E38  plan-1  C19   0.020
 E38  plan-1  C20   0.020
 E38  plan-1  S21   0.020
 E38  plan-1  CL23  0.020
 E38  plan-1  H16   0.020
 E38  plan-1  H19   0.020
 E38  plan-1  H20   0.020
 E38  plan-2  N1    0.020
 E38  plan-2  C2    0.020
 E38  plan-2  N3    0.020
 E38  plan-2  C4    0.020
 E38  plan-2  C5    0.020
 E38  plan-2  C6    0.020
 E38  plan-2  C7    0.020
 E38  plan-2  C8    0.020
 E38  plan-2  C9    0.020
 E38  plan-2  S10   0.020
 E38  plan-2  BR14  0.020
 E38  plan-2  H6    0.020
 E38  plan-2  H7    0.020
 E38  plan-2  H9    0.020
 E38  plan-2  HN1   0.020
 E38  plan-3  C11   0.020
 E38  plan-3  C12   0.020
 E38  plan-3  O13   0.020
 E38  plan-3  C15   0.020

