# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:39:44 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc2)[S](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
 J8Q  J8Q  ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide  ligand  50  27  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J8Q
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
 J8Q  O24  O   O     0  -0.478  -1.2733  -2.5891   1.3854
 J8Q  C23  C   C     0   0.524  -1.7857  -1.7722   0.6324
 J8Q  N25  N   NH1   0  -0.643  -2.9098  -2.0038  -0.0567
 J8Q  C27  C   CH2   0  -0.246  -3.6758  -3.2276   0.0702
 J8Q  C28  C   CH2   0  -0.455  -5.1316  -2.9969  -0.3015
 J8Q  C29  C   CH2   0  -0.424  -5.9717  -4.2548  -0.1199
 J8Q  C30  C   CH3   0  -0.662  -7.4331  -4.0353  -0.4828
 J8Q  C11  C   CR6   0  -0.008  -1.1726  -0.4215   0.4517
 J8Q  C12  C   CR16  0  -0.297  -1.9855   0.6921   0.3083
 J8Q  C7   C   CR6   0  -0.151  -1.4597   1.9685   0.1846
 J8Q  S4   S   S     0   1.380  -2.5766   3.3327  -0.0141
 J8Q  O5   O   OS    0  -0.654  -2.1578   4.1416  -1.1450
 J8Q  O6   O   OS    0  -0.644  -3.9185   2.7698  -0.0185
 J8Q  N1   N   NC2   0  -0.882  -2.2820   4.2108   1.3410
 J8Q  C10  C   CR6   0  -0.128   0.2237  -0.2584   0.4912
 J8Q  C9   C   CR16  0  -0.181   0.7492   1.0263   0.3527
 J8Q  C8   C   CR6   0  -0.001  -0.0773   2.1238   0.2020
 J8Q  CL1  CL  CL    0  -0.077   0.6654   3.6683   0.0660
 J8Q  S14  S   S2    0   0.106   1.2661  -1.6527   0.6955
 J8Q  C15  C   CH2   0  -0.591   2.9086  -0.9963   0.2797
 J8Q  C16  C   CH2   0  -0.510   3.8900  -2.1669   0.2550
 J8Q  C17  C   CR6   0   0.125   5.2812  -1.6668  -0.0241
 J8Q  C22  C   CR16  0  -0.303   6.1114  -1.2684   1.0211
 J8Q  C21  C   CR16  0  -0.239   7.3802  -0.7646   0.7688
 J8Q  C20  C   CR16  0  -0.270   7.8362  -0.6501  -0.5382
 J8Q  C19  C   CR16  0  -0.240   7.0164  -1.0444  -1.5877
 J8Q  C18  C   CR16  0  -0.304   5.7481  -1.5485  -1.3308
 J8Q  H1   H   HNH1  0   0.408  -3.1796  -1.3613  -0.7846
 J8Q  H2   H   HCH2  0   0.236  -3.2465  -4.0151  -0.5578
 J8Q  H3   H   HCH2  0   0.241  -3.6057  -3.5714   1.1027
 J8Q  H4   H   HCH2  0   0.229  -5.5382  -2.1904   0.3163
 J8Q  H5   H   HCH2  0   0.227  -5.1996  -2.6598  -1.3413
 J8Q  H6   H   HCH2  0   0.219  -5.5572  -5.0631  -0.7296
 J8Q  H7   H   HCH2  0   0.219  -5.8984  -4.5896   0.9190
 J8Q  H8   H   HCH3  0   0.229  -8.0227  -4.9387  -0.3254
 J8Q  H9   H   HCH3  0   0.219  -7.8735  -3.2428   0.1248
 J8Q  H10  H   HCH3  0   0.219  -7.5419  -3.7461  -1.5296
 J8Q  H11  H   HCR6  0   0.293  -3.0603   0.5698   0.3136
 J8Q  H12  H   HNC2  0   0.422  -2.8118   3.9005   2.1480
 J8Q  H13  H   HNC2  0   0.423  -2.3789   5.2087   1.1890
 J8Q  H14  H   HCR6  0   0.304   1.8150   1.1947   0.3779
 J8Q  H15  H   HCH2  0   0.289   2.8785  -0.5067  -0.6952
 J8Q  H16  H   HCH2  0   0.286   3.2211  -0.2674   1.0287
 J8Q  H17  H   HCH2  0   0.264   3.8683  -2.6878   1.2154
 J8Q  H18  H   HCH2  0   0.265   3.5874  -2.8860  -0.5088
 J8Q  H19  H   HCR6  0   0.250   5.7619  -1.3570   2.0434
 J8Q  H20  H   HCR6  0   0.255   8.0137  -0.4644   1.5938
 J8Q  H21  H   HCR6  0   0.255   8.8248  -0.2580  -0.7389
 J8Q  H22  H   HCR6  0   0.255   7.3651  -0.9613  -2.6091
 J8Q  H23  H   HCR6  0   0.249   5.1163  -1.8568  -2.1561

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
 J8Q  C27  N25  single    1.449  0.020  1.449
 J8Q  C27  C28  single    1.520  0.020  1.520
 J8Q  O24  C23  double    1.224  0.020  1.224
 J8Q  N25  C23  single    1.339  0.020  1.339
 J8Q  N1   S4   single    1.641  0.020  1.641
 J8Q  C28  C29  single    1.523  0.020  1.523
 J8Q  C23  C11  single    1.494  0.020  1.494
 J8Q  C29  C30  single    1.522  0.020  1.522
 J8Q  C12  C11  aromatic  1.386  0.020  1.386
 J8Q  C12  C7   aromatic  1.386  0.020  1.386
 J8Q  O5   S4   double    1.452  0.020  1.452
 J8Q  C11  C10  aromatic  1.406  0.020  1.406
 J8Q  S4   C7   single    1.774  0.020  1.774
 J8Q  S4   O6   double    1.455  0.020  1.455
 J8Q  C7   C8   aromatic  1.391  0.020  1.391
 J8Q  C10  S14  single    1.753  0.020  1.753
 J8Q  C10  C9   aromatic  1.395  0.020  1.395
 J8Q  S14  C15  single    1.817  0.020  1.817
 J8Q  C8   C9   aromatic  1.382  0.020  1.382
 J8Q  C8   CL1  single    1.719  0.020  1.719
 J8Q  C15  C16  single    1.528  0.020  1.528
 J8Q  C18  C19  aromatic  1.389  0.020  1.389
 J8Q  C18  C17  aromatic  1.393  0.020  1.393
 J8Q  C19  C20  aromatic  1.389  0.020  1.389
 J8Q  C16  C17  single    1.504  0.020  1.504
 J8Q  C17  C22  aromatic  1.393  0.020  1.393
 J8Q  C20  C21  aromatic  1.389  0.020  1.389
 J8Q  C22  C21  aromatic  1.388  0.020  1.388
 J8Q  N25  H1   single    0.860  0.020  1.020
 J8Q  C27  H2   single    0.970  0.020  1.090
 J8Q  C27  H3   single    0.970  0.020  1.090
 J8Q  C28  H4   single    0.970  0.020  1.090
 J8Q  C28  H5   single    0.970  0.020  1.090
 J8Q  C29  H6   single    0.970  0.020  1.090
 J8Q  C29  H7   single    0.970  0.020  1.090
 J8Q  C30  H8   single    0.970  0.020  1.090
 J8Q  C30  H9   single    0.970  0.020  1.090
 J8Q  C30  H10  single    0.970  0.020  1.090
 J8Q  C12  H11  single    0.930  0.020  1.080
 J8Q  N1   H12  single    0.890  0.020  1.040
 J8Q  N1   H13  single    0.890  0.020  1.040
 J8Q  C9   H14  single    0.930  0.020  1.080
 J8Q  C15  H15  single    0.970  0.020  1.090
 J8Q  C15  H16  single    0.970  0.020  1.090
 J8Q  C16  H17  single    0.970  0.020  1.090
 J8Q  C16  H18  single    0.970  0.020  1.090
 J8Q  C22  H19  single    0.930  0.020  1.080
 J8Q  C21  H20  single    0.930  0.020  1.080
 J8Q  C20  H21  single    0.930  0.020  1.080
 J8Q  C19  H22  single    0.930  0.020  1.080
 J8Q  C18  H23  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
 J8Q  C11  C23  N25  116.02  3.000
 J8Q  C11  C23  O24  120.41  3.000
 J8Q  N25  C23  O24  123.57  3.000
 J8Q  H1   N25  C27  117.39  3.000
 J8Q  H1   N25  C23  119.10  3.000
 J8Q  C27  N25  C23  123.02  3.000
 J8Q  H3   C27  H2   106.92  3.000
 J8Q  H3   C27  C28  109.93  3.000
 J8Q  H2   C27  C28  110.15  3.000
 J8Q  H3   C27  N25  108.37  3.000
 J8Q  H2   C27  N25  110.48  3.000
 J8Q  C28  C27  N25  110.89  3.000
 J8Q  H5   C28  H4   106.62  3.000
 J8Q  H5   C28  C29  109.46  3.000
 J8Q  H4   C28  C29  109.65  3.000
 J8Q  H5   C28  C27  109.77  3.000
 J8Q  H4   C28  C27  109.25  3.000
 J8Q  C29  C28  C27  111.94  3.000
 J8Q  H7   C29  H6   106.13  3.000
 J8Q  H7   C29  C30  109.57  3.000
 J8Q  H6   C29  C30  109.72  3.000
 J8Q  H7   C29  C28  109.21  3.000
 J8Q  H6   C29  C28  109.55  3.000
 J8Q  C30  C29  C28  112.46  3.000
 J8Q  H10  C30  H9   107.54  3.000
 J8Q  H10  C30  H8   107.71  3.000
 J8Q  H9   C30  H8   107.64  3.000
 J8Q  H10  C30  C29  111.27  3.000
 J8Q  H9   C30  C29  111.07  3.000
 J8Q  H8   C30  C29  111.43  3.000
 J8Q  C10  C11  C12  119.47  3.000
 J8Q  C10  C11  C23  120.58  3.000
 J8Q  C12  C11  C23  119.87  3.000
 J8Q  H11  C12  C7   118.78  3.000
 J8Q  H11  C12  C11  119.43  3.000
 J8Q  C7   C12  C11  121.78  3.000
 J8Q  C8   C7   S4   122.76  3.000
 J8Q  C8   C7   C12  118.60  3.000
 J8Q  S4   C7   C12  118.64  3.000
 J8Q  N1   S4   O6   112.02  3.000
 J8Q  O6   S4   O5   118.63  3.000
 J8Q  N1   S4   O5   107.04  3.000
 J8Q  O6   S4   C7   106.47  3.000
 J8Q  O5   S4   C7   109.51  3.000
 J8Q  N1   S4   C7   101.88  3.000
 J8Q  H13  N1   H12  111.75  3.000
 J8Q  H13  N1   S4   112.68  3.000
 J8Q  H12  N1   S4   113.55  3.000
 J8Q  S14  C10  C9   121.35  3.000
 J8Q  C9   C10  C11  118.55  3.000
 J8Q  S14  C10  C11  120.10  3.000
 J8Q  H14  C9   C8   117.98  3.000
 J8Q  H14  C9   C10  120.89  3.000
 J8Q  C8   C9   C10  121.13  3.000
 J8Q  CL1  C8   C9   117.63  3.000
 J8Q  CL1  C8   C7   121.91  3.000
 J8Q  C9   C8   C7   120.46  3.000
 J8Q  C15  S14  C10  102.92  3.000
 J8Q  H16  C15  H15  108.75  3.000
 J8Q  H16  C15  C16  109.82  3.000
 J8Q  H15  C15  C16  110.31  3.000
 J8Q  H16  C15  S14  110.07  3.000
 J8Q  H15  C15  S14  109.97  3.000
 J8Q  C16  C15  S14  107.92  3.000
 J8Q  H18  C16  H17  107.18  3.000
 J8Q  H18  C16  C17  110.21  3.000
 J8Q  H17  C16  C17  109.87  3.000
 J8Q  H18  C16  C15  109.75  3.000
 J8Q  H17  C16  C15  109.77  3.000
 J8Q  C17  C16  C15  110.02  3.000
 J8Q  C18  C17  C22  118.68  3.000
 J8Q  C22  C17  C16  120.46  3.000
 J8Q  C18  C17  C16  120.82  3.000
 J8Q  H19  C22  C21  119.71  3.000
 J8Q  H19  C22  C17  119.48  3.000
 J8Q  C21  C22  C17  120.81  3.000
 J8Q  H20  C21  C20  120.14  3.000
 J8Q  H20  C21  C22  119.80  3.000
 J8Q  C20  C21  C22  120.06  3.000
 J8Q  H21  C20  C19  120.13  3.000
 J8Q  H21  C20  C21  120.28  3.000
 J8Q  C19  C20  C21  119.59  3.000
 J8Q  H22  C19  C18  119.78  3.000
 J8Q  H22  C19  C20  120.07  3.000
 J8Q  C18  C19  C20  120.16  3.000
 J8Q  H23  C18  C19  119.65  3.000
 J8Q  H23  C18  C17  119.65  3.000
 J8Q  C19  C18  C17  120.70  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
 J8Q  CONST_01  C8   C7   C12  C11     0.00   0.0  0
 J8Q  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 J8Q  CONST_03  C9   C10  C11  C12     0.00   0.0  0
 J8Q  CONST_04  C9   C8   C7   C12     0.00   0.0  0
 J8Q  CONST_05  C10  C11  C12  C7      0.00   0.0  0
 J8Q  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 J8Q  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 J8Q  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 J8Q  CONST_09  C19  C18  C17  C22     0.00   0.0  0
 J8Q  CONST_10  C19  C20  C21  C22     0.00   0.0  0
 J8Q  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 J8Q  CONST_12  C18  C17  C22  C21     0.00   0.0  0
 J8Q  CONST_13  C7   C12  C11  C23   180.00   0.0  0
 J8Q  CONST_14  C9   C10  C11  C23   180.00   0.0  0
 J8Q  CONST_15  S4   C7   C12  C11   180.00   0.0  0
 J8Q  CONST_16  S14  C10  C11  C12   180.00   0.0  0
 J8Q  CONST_17  CL1  C8   C7   C12   180.00   0.0  0
 J8Q  CONST_18  C9   C8   C7   S4    180.00   0.0  0
 J8Q  CONST_19  CL1  C8   C9   C10   180.00   0.0  0
 J8Q  CONST_20  S14  C10  C9   C8    180.00   0.0  0
 J8Q  CONST_21  C19  C18  C17  C16   180.00   0.0  0
 J8Q  CONST_22  C21  C22  C17  C16   180.00   0.0  0
 J8Q  CONST_23  H14  C9   C10  C11   180.00   0.0  0
 J8Q  CONST_24  H11  C12  C11  C10   180.00   0.0  0
 J8Q  CONST_25  H22  C19  C18  C17   180.00   0.0  0
 J8Q  CONST_26  H20  C21  C22  C17   180.00   0.0  0
 J8Q  CONST_27  H23  C18  C17  C22   180.00   0.0  0
 J8Q  CONST_28  H21  C20  C21  C22   180.00   0.0  0
 J8Q  CONST_29  H19  C22  C21  C20   180.00   0.0  0
 J8Q  CONST_30  C11  C23  N25  C27   180.00   0.0  0
 J8Q  CONST_31  H1   N25  C23  C11     0.00   0.0  0
 J8Q  CONST_32  C27  N25  C23  O24     0.00   0.0  0
 J8Q  Var_01    C12  C11  C23  O24  -142.53  30.0  2
 J8Q  Var_02    N1   S4   C7   C12   116.89  30.0  2
 J8Q  Var_03    C18  C17  C16  C15   -89.30  30.0  2
 J8Q  Var_04    C16  C15  S14  C10  -173.18  30.0  3
 J8Q  Var_05    C17  C16  C15  S14  -177.43  30.0  3
 J8Q  Var_06    H12  N1   S4   C7    -85.02  30.0  3
 J8Q  Var_07    C28  C27  N25  C23   154.91  30.0  1
 J8Q  Var_08    C29  C28  C27  N25  -177.58  30.0  3
 J8Q  Var_09    C30  C29  C28  C27   179.74  30.0  3
 J8Q  Var_10    H8   C30  C29  C28  -178.71  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
 J8Q  plan-1  C23  0.020
 J8Q  plan-1  C11  0.020
 J8Q  plan-1  C12  0.020
 J8Q  plan-1  C7   0.020
 J8Q  plan-1  S4   0.020
 J8Q  plan-1  C10  0.020
 J8Q  plan-1  C9   0.020
 J8Q  plan-1  C8   0.020
 J8Q  plan-1  CL1  0.020
 J8Q  plan-1  S14  0.020
 J8Q  plan-1  H11  0.020
 J8Q  plan-1  H14  0.020
 J8Q  plan-2  C16  0.020
 J8Q  plan-2  C17  0.020
 J8Q  plan-2  C22  0.020
 J8Q  plan-2  C21  0.020
 J8Q  plan-2  C20  0.020
 J8Q  plan-2  C19  0.020
 J8Q  plan-2  C18  0.020
 J8Q  plan-2  H19  0.020
 J8Q  plan-2  H20  0.020
 J8Q  plan-2  H21  0.020
 J8Q  plan-2  H22  0.020
 J8Q  plan-2  H23  0.020
 J8Q  plan-3  O24  0.020
 J8Q  plan-3  C23  0.020
 J8Q  plan-3  N25  0.020
 J8Q  plan-3  C27  0.020
 J8Q  plan-3  C11  0.020
 J8Q  plan-3  H1   0.020

