# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:19:57 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
#
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
 J8N  J8N  4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide  ligand  42  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J8N
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
 J8N  C5   C   CR6   0  -0.144   0.0591  -2.0024  -0.2536
 J8N  C6   C   CR6   0  -0.007   1.3783  -1.5584  -0.2254
 J8N  C7   C   CR16  0  -0.156   1.6692  -0.2161  -0.3777
 J8N  C8   C   CR6   0  -0.147   0.6534   0.7194  -0.5564
 J8N  C9   C   CR6   0  -0.001  -0.6793   0.2812  -0.5616
 J8N  C10  C   CR16  0  -0.298  -0.9530  -1.0712  -0.4178
 J8N  C13  C   CR6   0  -0.210   2.6943   2.5271  -0.2047
 J8N  C14  C   CR16  0  -0.204   2.9741   2.5677   1.1587
 J8N  N1   N   NC2   0  -0.884   0.3307  -4.3959  -1.3741
 J8N  C15  C   CR16  0  -0.247   4.2866   2.6985   1.5869
 J8N  O3   O   OS    0  -0.652   0.2795  -4.2508   1.1110
 J8N  O20  O   O     0  -0.478  -1.6452   2.2034  -1.5343
 J8N  C19  C   C     0   0.527  -1.7908   1.2543  -0.7759
 J8N  N21  N   NH1   0  -0.643  -2.9215   1.0157  -0.1010
 J8N  C22  C   CH2   0  -0.251  -4.0785   1.8832  -0.1985
 J8N  C23  C   CH2   0  -0.506  -5.2843   1.2352   0.4613
 J8N  C24  C   CH2   0  -0.138  -6.4853   2.1606   0.4230
 J8N  O25  O   OH1   0  -0.672  -7.5727   1.5160   1.0481
 J8N  S2   S   S     0   1.382  -0.3802  -3.7126  -0.0649
 J8N  O4   O   OS    0  -0.644  -1.8312  -3.7745  -0.1466
 J8N  CL1  CL  CL    0  -0.077   2.6968  -2.6432  -0.0269
 J8N  S12  S   S2    0   0.139   1.0149   2.4345  -0.7692
 J8N  C18  C   CR16  0  -0.215   3.7217   2.6356  -1.1354
 J8N  C17  C   CR16  0  -0.246   5.0333   2.7751  -0.7001
 J8N  C16  C   CR16  0  -0.246   5.3161   2.8034   0.6586
 J8N  H1   H   HCR6  0   0.298   2.7044   0.0934  -0.3636
 J8N  H2   H   HCR6  0   0.296  -1.9787  -1.4128  -0.4535
 J8N  H3   H   HCR6  0   0.277   2.1702   2.4954   1.8797
 J8N  H4   H   HNC2  0   0.423  -0.2482  -4.3939  -2.2057
 J8N  H5   H   HNC2  0   0.424   0.7285  -5.3079  -1.1827
 J8N  H6   H   HCR6  0   0.267   4.5043   2.7266   2.6464
 J8N  H7   H   HNH1  0   0.412  -2.9135   0.3334   0.6404
 J8N  H8   H   HCH2  0   0.238  -3.8651   2.8487   0.2715
 J8N  H9   H   HCH2  0   0.245  -4.2864   2.0801  -1.2514
 J8N  H10  H   HCH2  0   0.242  -5.5236   0.2980  -0.0484
 J8N  H11  H   HCH2  0   0.239  -5.0487   0.9923   1.5021
 J8N  H12  H   HCH2  0   0.194  -6.2313   3.1025   0.9277
 J8N  H13  H   HCH2  0   0.196  -6.7162   2.4138  -0.6199
 J8N  H14  H   HOH1  0   0.454  -8.3378   2.0948   0.9871
 J8N  H15  H   HCR6  0   0.276   3.4993   2.6063  -2.1942
 J8N  H16  H   HCR6  0   0.267   5.8323   2.8583  -1.4247
 J8N  H17  H   HCR6  0   0.267   6.3388   2.9109   0.9957

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
 J8N  CL1  C6   single    1.719  0.020  1.719
 J8N  O4   S2   double    1.455  0.020  1.455
 J8N  C6   C7   aromatic  1.382  0.020  1.382
 J8N  C6   C5   aromatic  1.392  0.020  1.392
 J8N  C7   C8   aromatic  1.392  0.020  1.392
 J8N  O3   S2   double    1.452  0.020  1.452
 J8N  S2   C5   single    1.776  0.020  1.776
 J8N  S2   N1   single    1.639  0.020  1.639
 J8N  C5   C10  aromatic  1.385  0.020  1.385
 J8N  C8   S12  single    1.766  0.020  1.766
 J8N  C8   C9   aromatic  1.403  0.020  1.403
 J8N  S12  C13  single    1.774  0.020  1.774
 J8N  C18  C17  aromatic  1.389  0.020  1.389
 J8N  C18  C13  aromatic  1.391  0.020  1.391
 J8N  C10  C9   aromatic  1.387  0.020  1.387
 J8N  C17  C16  aromatic  1.388  0.020  1.388
 J8N  C9   C19  single    1.493  0.020  1.493
 J8N  C13  C14  aromatic  1.392  0.020  1.392
 J8N  C16  C15  aromatic  1.390  0.020  1.390
 J8N  C14  C15  aromatic  1.387  0.020  1.387
 J8N  C19  N21  single    1.338  0.020  1.338
 J8N  C19  O20  double    1.224  0.020  1.224
 J8N  N21  C22  single    1.449  0.020  1.449
 J8N  C22  C23  single    1.520  0.020  1.520
 J8N  C23  C24  single    1.517  0.020  1.517
 J8N  C24  O25  single    1.410  0.020  1.410
 J8N  C7   H1   single    0.930  0.020  1.080
 J8N  C10  H2   single    0.930  0.020  1.080
 J8N  C14  H3   single    0.930  0.020  1.080
 J8N  N1   H4   single    0.890  0.020  1.040
 J8N  N1   H5   single    0.890  0.020  1.040
 J8N  C15  H6   single    0.930  0.020  1.080
 J8N  N21  H7   single    0.860  0.020  1.020
 J8N  C22  H8   single    0.970  0.020  1.090
 J8N  C22  H9   single    0.970  0.020  1.090
 J8N  C23  H10  single    0.970  0.020  1.090
 J8N  C23  H11  single    0.970  0.020  1.090
 J8N  C24  H12  single    0.970  0.020  1.090
 J8N  C24  H13  single    0.970  0.020  1.090
 J8N  O25  H14  single    0.850  0.020  0.980
 J8N  C18  H15  single    0.930  0.020  1.080
 J8N  C17  H16  single    0.930  0.020  1.080
 J8N  C16  H17  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
 J8N  S2   C5   C10  118.64  3.000
 J8N  C10  C5   C6   118.71  3.000
 J8N  S2   C5   C6   122.64  3.000
 J8N  CL1  C6   C7   117.66  3.000
 J8N  C7   C6   C5   120.47  3.000
 J8N  CL1  C6   C5   121.86  3.000
 J8N  H1   C7   C8   120.54  3.000
 J8N  H1   C7   C6   118.58  3.000
 J8N  C8   C7   C6   120.87  3.000
 J8N  S12  C8   C9   119.83  3.000
 J8N  C9   C8   C7   118.93  3.000
 J8N  S12  C8   C7   121.25  3.000
 J8N  C19  C9   C10  120.23  3.000
 J8N  C19  C9   C8   120.29  3.000
 J8N  C10  C9   C8   119.44  3.000
 J8N  H2   C10  C9   119.44  3.000
 J8N  H2   C10  C5   118.98  3.000
 J8N  C9   C10  C5   121.57  3.000
 J8N  C18  C13  S12  119.38  3.000
 J8N  C18  C13  C14  120.30  3.000
 J8N  S12  C13  C14  120.22  3.000
 J8N  H3   C14  C15  120.24  3.000
 J8N  H3   C14  C13  120.07  3.000
 J8N  C15  C14  C13  119.69  3.000
 J8N  H5   N1   H4   112.40  3.000
 J8N  H5   N1   S2   113.24  3.000
 J8N  H4   N1   S2   114.02  3.000
 J8N  H6   C15  C16  120.19  3.000
 J8N  H6   C15  C14  119.69  3.000
 J8N  C16  C15  C14  120.12  3.000
 J8N  N21  C19  O20  123.47  3.000
 J8N  O20  C19  C9   120.40  3.000
 J8N  N21  C19  C9   116.14  3.000
 J8N  H7   N21  C22  117.45  3.000
 J8N  H7   N21  C19  119.02  3.000
 J8N  C22  N21  C19  122.27  3.000
 J8N  H9   C22  H8   106.99  3.000
 J8N  H9   C22  C23  110.16  3.000
 J8N  H8   C22  C23  110.14  3.000
 J8N  H9   C22  N21  108.97  3.000
 J8N  H8   C22  N21  110.08  3.000
 J8N  C23  C22  N21  110.43  3.000
 J8N  H11  C23  H10  107.47  3.000
 J8N  H11  C23  C24  109.27  3.000
 J8N  H10  C23  C24  109.75  3.000
 J8N  H11  C23  C22  109.67  3.000
 J8N  H10  C23  C22  109.68  3.000
 J8N  C24  C23  C22  110.93  3.000
 J8N  H13  C24  H12  106.71  3.000
 J8N  H13  C24  O25  111.37  3.000
 J8N  H12  C24  O25  111.50  3.000
 J8N  H13  C24  C23  109.34  3.000
 J8N  H12  C24  C23  109.18  3.000
 J8N  O25  C24  C23  108.69  3.000
 J8N  H14  O25  C24  108.08  3.000
 J8N  O4   S2   O3   118.88  3.000
 J8N  O3   S2   N1   107.18  3.000
 J8N  O4   S2   N1   111.72  3.000
 J8N  N1   S2   C5   102.08  3.000
 J8N  O3   S2   C5   109.31  3.000
 J8N  O4   S2   C5   106.37  3.000
 J8N  C13  S12  C8   101.90  3.000
 J8N  H15  C18  C17  120.23  3.000
 J8N  H15  C18  C13  120.05  3.000
 J8N  C17  C18  C13  119.72  3.000
 J8N  H16  C17  C16  120.24  3.000
 J8N  H16  C17  C18  119.68  3.000
 J8N  C16  C17  C18  120.08  3.000
 J8N  H17  C16  C17  119.96  3.000
 J8N  H17  C16  C15  119.96  3.000
 J8N  C17  C16  C15  120.08  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
 J8N  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 J8N  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 J8N  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 J8N  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 J8N  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 J8N  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 J8N  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 J8N  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 J8N  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 J8N  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 J8N  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 J8N  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 J8N  CONST_13  C19  C9   C10  C5    180.00   0.0  0
 J8N  CONST_14  S12  C8   C7   C6    180.00   0.0  0
 J8N  CONST_15  S2   C5   C6   C7    180.00   0.0  0
 J8N  CONST_16  C19  C9   C8   C7    180.00   0.0  0
 J8N  CONST_17  CL1  C6   C7   C8    180.00   0.0  0
 J8N  CONST_18  S2   C5   C10  C9    180.00   0.0  0
 J8N  CONST_19  CL1  C6   C5   C10   180.00   0.0  0
 J8N  CONST_20  S12  C8   C9   C10   180.00   0.0  0
 J8N  CONST_21  S12  C13  C14  C15   180.00   0.0  0
 J8N  CONST_22  C17  C18  C13  S12   180.00   0.0  0
 J8N  CONST_23  H1   C7   C6   C5    180.00   0.0  0
 J8N  CONST_24  H2   C10  C5   C6    180.00   0.0  0
 J8N  CONST_25  H16  C17  C18  C13   180.00   0.0  0
 J8N  CONST_26  H6   C15  C14  C13   180.00   0.0  0
 J8N  CONST_27  H15  C18  C13  C14   180.00   0.0  0
 J8N  CONST_28  H17  C16  C15  C14   180.00   0.0  0
 J8N  CONST_29  H3   C14  C13  C18   180.00   0.0  0
 J8N  CONST_30  C22  N21  C19  C9    180.00   0.0  0
 J8N  CONST_31  H7   N21  C19  C9      0.00   0.0  0
 J8N  CONST_32  C22  N21  C19  O20     0.00   0.0  0
 J8N  Var_01    C18  C13  S12  C8    104.02  30.0  2
 J8N  Var_02    O4   S2   C5   C6    179.86  30.0  2
 J8N  Var_03    N21  C19  C9   C8   -144.91  30.0  2
 J8N  Var_04    H4   N1   S2   C5    -87.89  30.0  3
 J8N  Var_05    C23  C22  N21  C19   169.49  30.0  3
 J8N  Var_06    C24  C23  C22  N21   177.36  30.0  3
 J8N  Var_07    O25  C24  C23  C22  -179.87  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
 J8N  plan-1  C5   0.020
 J8N  plan-1  C6   0.020
 J8N  plan-1  C7   0.020
 J8N  plan-1  C8   0.020
 J8N  plan-1  C9   0.020
 J8N  plan-1  C10  0.020
 J8N  plan-1  C19  0.020
 J8N  plan-1  S2   0.020
 J8N  plan-1  CL1  0.020
 J8N  plan-1  S12  0.020
 J8N  plan-1  H1   0.020
 J8N  plan-1  H2   0.020
 J8N  plan-2  C13  0.020
 J8N  plan-2  C14  0.020
 J8N  plan-2  C15  0.020
 J8N  plan-2  S12  0.020
 J8N  plan-2  C18  0.020
 J8N  plan-2  C17  0.020
 J8N  plan-2  C16  0.020
 J8N  plan-2  H3   0.020
 J8N  plan-2  H6   0.020
 J8N  plan-2  H15  0.020
 J8N  plan-2  H16  0.020
 J8N  plan-2  H17  0.020
 J8N  plan-3  C9   0.020
 J8N  plan-3  O20  0.020
 J8N  plan-3  C19  0.020
 J8N  plan-3  N21  0.020
 J8N  plan-3  C22  0.020
 J8N  plan-3  H7   0.020

