# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:17:14 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12
#
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
 8PM  8PM  N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide  ligand  54  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8PM
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
 8PM  C2   C  CR6   0  -0.302  -1.6901  -0.2041  -0.6847
 8PM  C5   C  CR6   0   0.425  -3.4406   2.0329  -0.0504
 8PM  C6   C  CR16  0  -0.409  -2.2279   2.1737  -0.7278
 8PM  C7   C  CR16  0  -0.240  -1.3908   1.0916  -1.0245
 8PM  C16  C  C     0   0.565   2.2478  -1.7236   0.5146
 8PM  C18  C  CH2   0  -0.232   4.5086  -0.8360   0.2082
 8PM  C19  C  CH2   0  -0.475   5.2508   0.4697   0.4385
 8PM  C20  C  CH2   0  -0.416   6.7155   0.3723   0.0342
 8PM  C21  C  CH3   0  -0.496  -0.4676  -3.5264   0.7185
 8PM  C25  C  CH2   0  -0.407   7.4817   1.6672   0.2713
 8PM  C26  C  CH2   0  -0.419   8.9495   1.5762  -0.1255
 8PM  C27  C  CH3   0  -0.662   9.7101   2.8717   0.1196
 8PM  S1   S  S     0   1.393  -0.6312  -1.5358  -1.0786
 8PM  C3   C  CR56  0   0.309  -2.9184  -0.4323  -0.0167
 8PM  C4   C  CR56  0   0.157  -3.7936   0.6711   0.2964
 8PM  N8   N  NT    0  -0.481  -4.2311   3.0826   0.2257
 8PM  C9   C  CH3   0  -0.525  -5.3372   3.0602   1.1666
 8PM  C10  C  CH3   0  -0.552  -3.9451   4.3647  -0.3877
 8PM  N11  N  N     0  -0.534  -4.9158   0.2742   0.8693
 8PM  N12  N  N     0  -0.558  -3.4051  -1.5999   0.3677
 8PM  S13  S  S2    0   0.627  -4.8530  -1.3260   1.0348
 8PM  N14  N  N     0  -0.559  -0.1969  -2.1335   0.3924
 8PM  C15  C  CH2   0  -0.447   0.8609  -1.4246   1.0705
 8PM  N17  N  NH1   0  -0.643   3.1237  -0.7192   0.6182
 8PM  O22  O  OS    0  -0.653  -1.3786  -2.5809  -1.7602
 8PM  O23  O  OS    0  -0.653   0.5352  -0.9605  -1.7404
 8PM  O24  O  O     0  -0.494   2.5330  -2.8213   0.0596
 8PM  H1   H  HCR6  0   0.288  -1.8801   3.1539  -1.0160
 8PM  H2   H  HCR6  0   0.286  -0.4625   1.3101  -1.5352
 8PM  H3   H  HCH2  0   0.231   4.5610  -1.1088  -0.8498
 8PM  H4   H  HCH2  0   0.231   4.9931  -1.6416   0.7670
 8PM  H5   H  HCH2  0   0.230   4.7662   1.2711  -0.1285
 8PM  H6   H  HCH2  0   0.229   5.1805   0.7473   1.4952
 8PM  H7   H  HCH2  0   0.215   7.1938  -0.4404   0.5911
 8PM  H8   H  HCH2  0   0.215   6.7845   0.0977  -1.0239
 8PM  H9   H  HCH3  0   0.248  -0.2236  -3.6607   1.7701
 8PM  H10  H  HCH3  0   0.253  -1.5251  -3.7447   0.5964
 8PM  H11  H  HCH3  0   0.238   0.1224  -4.2341   0.1382
 8PM  H12  H  HCH2  0   0.209   7.0034   2.4806  -0.2854
 8PM  H13  H  HCH2  0   0.209   7.4090   1.9420   1.3294
 8PM  H14  H  HCH2  0   0.211   9.4234   0.7604   0.4291
 8PM  H15  H  HCH2  0   0.211   9.0220   1.3040  -1.1832
 8PM  H16  H  HCH3  0   0.216   9.2730   3.6979  -0.4445
 8PM  H17  H  HCH3  0   0.216   9.6884   3.1487   1.1754
 8PM  H18  H  HCH3  0   0.226  10.7559   2.7853  -0.1777
 8PM  H19  H  HCH3  0   0.257  -5.4277   4.0511   1.6066
 8PM  H20  H  HCH3  0   0.245  -6.2846   2.8114   0.6846
 8PM  H21  H  HCH3  0   0.262  -5.1623   2.3574   1.9729
 8PM  H22  H  HCH3  0   0.256  -3.7004   4.2469  -1.4430
 8PM  H23  H  HCH3  0   0.271  -4.8301   4.9912  -0.3222
 8PM  H24  H  HCH3  0   0.250  -3.1180   4.8830   0.1049
 8PM  H25  H  HCH2  0   0.304   0.8434  -1.7319   2.1188
 8PM  H26  H  HCH2  0   0.276   0.6540  -0.3507   1.0788
 8PM  H27  H  HNH1  0   0.401   2.8092   0.1684   0.9762

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
 8PM  C21  N14  single    1.456  0.020  1.456
 8PM  O24  C16  double    1.222  0.020  1.222
 8PM  N14  C15  single    1.443  0.020  1.443
 8PM  N14  S1   single    1.646  0.020  1.646
 8PM  C16  N17  single    1.337  0.020  1.337
 8PM  C16  C15  single    1.524  0.020  1.524
 8PM  C18  N17  single    1.449  0.020  1.449
 8PM  C18  C19  single    1.519  0.020  1.519
 8PM  C7   C6   aromatic  1.400  0.020  1.400
 8PM  C7   C2   aromatic  1.373  0.020  1.373
 8PM  O23  S1   double    1.459  0.020  1.459
 8PM  C6   C5   aromatic  1.396  0.020  1.396
 8PM  S1   C2   single    1.746  0.020  1.746
 8PM  S1   O22  double    1.455  0.020  1.455
 8PM  C20  C19  single    1.523  0.020  1.523
 8PM  C20  C25  single    1.523  0.020  1.523
 8PM  C2   C3   aromatic  1.417  0.020  1.417
 8PM  C27  C26  single    1.522  0.020  1.522
 8PM  C9   N8   single    1.452  0.020  1.452
 8PM  C5   N8   single    1.343  0.020  1.343
 8PM  C5   C4   aromatic  1.449  0.020  1.449
 8PM  N8   C10  single    1.450  0.020  1.450
 8PM  C3   C4   aromatic  1.443  0.020  1.443
 8PM  C3   N12  aromatic  1.322  0.020  1.322
 8PM  C4   N11  aromatic  1.321  0.020  1.321
 8PM  N12  S13  aromatic  1.618  0.020  1.618
 8PM  C25  C26  single    1.523  0.020  1.523
 8PM  N11  S13  aromatic  1.610  0.020  1.610
 8PM  C6   H1   single    0.930  0.020  1.080
 8PM  C7   H2   single    0.930  0.020  1.080
 8PM  C18  H3   single    0.970  0.020  1.090
 8PM  C18  H4   single    0.970  0.020  1.090
 8PM  C19  H5   single    0.970  0.020  1.090
 8PM  C19  H6   single    0.970  0.020  1.090
 8PM  C20  H7   single    0.970  0.020  1.090
 8PM  C20  H8   single    0.970  0.020  1.090
 8PM  C21  H9   single    0.970  0.020  1.090
 8PM  C21  H10  single    0.970  0.020  1.090
 8PM  C21  H11  single    0.970  0.020  1.090
 8PM  C25  H12  single    0.970  0.020  1.090
 8PM  C25  H13  single    0.970  0.020  1.090
 8PM  C26  H14  single    0.970  0.020  1.090
 8PM  C26  H15  single    0.970  0.020  1.090
 8PM  C27  H16  single    0.970  0.020  1.090
 8PM  C27  H17  single    0.970  0.020  1.090
 8PM  C27  H18  single    0.970  0.020  1.090
 8PM  C9   H19  single    0.970  0.020  1.090
 8PM  C9   H20  single    0.970  0.020  1.090
 8PM  C9   H21  single    0.970  0.020  1.090
 8PM  C10  H22  single    0.970  0.020  1.090
 8PM  C10  H23  single    0.970  0.020  1.090
 8PM  C10  H24  single    0.970  0.020  1.090
 8PM  C15  H25  single    0.970  0.020  1.090
 8PM  C15  H26  single    0.970  0.020  1.090
 8PM  N17  H27  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
 8PM  C3   C2   S1   120.61  3.000
 8PM  C3   C2   C7   117.25  3.000
 8PM  S1   C2   C7   122.13  3.000
 8PM  N8   C5   C4   122.83  3.000
 8PM  C4   C5   C6   115.00  3.000
 8PM  N8   C5   C6   122.16  3.000
 8PM  H1   C6   C7   116.92  3.000
 8PM  H1   C6   C5   120.07  3.000
 8PM  C7   C6   C5   122.97  3.000
 8PM  H2   C7   C6   117.20  3.000
 8PM  H2   C7   C2   119.65  3.000
 8PM  C6   C7   C2   123.15  3.000
 8PM  O24  C16  N17  123.43  3.000
 8PM  N17  C16  C15  114.88  3.000
 8PM  O24  C16  C15  121.63  3.000
 8PM  H4   C18  H3   106.81  3.000
 8PM  H4   C18  N17  109.76  3.000
 8PM  H3   C18  N17  109.85  3.000
 8PM  H4   C18  C19  109.83  3.000
 8PM  H3   C18  C19  109.73  3.000
 8PM  N17  C18  C19  110.78  3.000
 8PM  H6   C19  H5   106.61  3.000
 8PM  H6   C19  C20  109.53  3.000
 8PM  H5   C19  C20  109.58  3.000
 8PM  H6   C19  C18  109.44  3.000
 8PM  H5   C19  C18  109.53  3.000
 8PM  C20  C19  C18  112.00  3.000
 8PM  H8   C20  H7   106.12  3.000
 8PM  H8   C20  C25  109.38  3.000
 8PM  H7   C20  C25  109.39  3.000
 8PM  H8   C20  C19  109.46  3.000
 8PM  H7   C20  C19  109.43  3.000
 8PM  C25  C20  C19  112.84  3.000
 8PM  H11  C21  H10  109.69  3.000
 8PM  H11  C21  H9   108.27  3.000
 8PM  H10  C21  H9   107.58  3.000
 8PM  H11  C21  N14  113.68  3.000
 8PM  H10  C21  N14  110.36  3.000
 8PM  H9   C21  N14  107.03  3.000
 8PM  H13  C25  H12  106.00  3.000
 8PM  H13  C25  C26  109.30  3.000
 8PM  H12  C25  C26  109.43  3.000
 8PM  H13  C25  C20  109.28  3.000
 8PM  H12  C25  C20  109.42  3.000
 8PM  C26  C25  C20  113.17  3.000
 8PM  H15  C26  H14  106.00  3.000
 8PM  H15  C26  C27  109.52  3.000
 8PM  H14  C26  C27  109.66  3.000
 8PM  H15  C26  C25  109.29  3.000
 8PM  H14  C26  C25  109.25  3.000
 8PM  C27  C26  C25  112.87  3.000
 8PM  H18  C27  H17  107.63  3.000
 8PM  H18  C27  H16  107.64  3.000
 8PM  H17  C27  H16  107.44  3.000
 8PM  H18  C27  C26  111.58  3.000
 8PM  H17  C27  C26  111.20  3.000
 8PM  H16  C27  C26  111.15  3.000
 8PM  O23  S1   O22  118.78  3.000
 8PM  O22  S1   N14  107.06  3.000
 8PM  O23  S1   N14  109.73  3.000
 8PM  O22  S1   C2   110.00  3.000
 8PM  O23  S1   C2   106.64  3.000
 8PM  N14  S1   C2   103.61  3.000
 8PM  N12  C3   C4   112.89  3.000
 8PM  N12  C3   C2   126.76  3.000
 8PM  C4   C3   C2   120.34  3.000
 8PM  N11  C4   C3   112.31  3.000
 8PM  N11  C4   C5   126.38  3.000
 8PM  C3   C4   C5   121.27  3.000
 8PM  C10  N8   C9   115.97  3.000
 8PM  C10  N8   C5   119.22  3.000
 8PM  C9   N8   C5   124.72  3.000
 8PM  H21  C9   H20  108.70  3.000
 8PM  H21  C9   H19  107.64  3.000
 8PM  H20  C9   H19  108.30  3.000
 8PM  H21  C9   N8   111.66  3.000
 8PM  H20  C9   N8   112.24  3.000
 8PM  H19  C9   N8   108.14  3.000
 8PM  H24  C10  H23  108.40  3.000
 8PM  H24  C10  H22  108.52  3.000
 8PM  H23  C10  H22  107.68  3.000
 8PM  H24  C10  N8   112.20  3.000
 8PM  H23  C10  N8   108.89  3.000
 8PM  H22  C10  N8   111.01  3.000
 8PM  S13  N11  C4   108.06  3.000
 8PM  S13  N12  C3   107.45  3.000
 8PM  N12  S13  N11   99.25  3.000
 8PM  C15  N14  S1   115.79  3.000
 8PM  S1   N14  C21  119.90  3.000
 8PM  C15  N14  C21  120.08  3.000
 8PM  H26  C15  H25  105.42  3.000
 8PM  H26  C15  N14  110.32  3.000
 8PM  H25  C15  N14  107.52  3.000
 8PM  H26  C15  C16  111.57  3.000
 8PM  H25  C15  C16  108.03  3.000
 8PM  N14  C15  C16  113.55  3.000
 8PM  H27  N17  C18  118.03  3.000
 8PM  H27  N17  C16  119.01  3.000
 8PM  C18  N17  C16  122.94  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
 8PM  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 8PM  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 8PM  CONST_03  N11  C4   C3   C2    180.00   0.0  0
 8PM  CONST_04  S13  N12  C3   C2    180.00   0.0  0
 8PM  CONST_05  N12  C3   C4   C5    180.00   0.0  0
 8PM  CONST_06  S13  N11  C4   C5    180.00   0.0  0
 8PM  CONST_07  C3   C2   C7   C6      0.00   0.0  0
 8PM  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 8PM  CONST_09  N11  C4   C5   C6    180.00   0.0  0
 8PM  CONST_10  C4   C5   C6   C7      0.00   0.0  0
 8PM  CONST_11  C4   C3   C2   C7      0.00   0.0  0
 8PM  CONST_12  N12  C3   C2   C7    180.00   0.0  0
 8PM  CONST_13  S13  N11  C4   C3      0.00   0.0  0
 8PM  CONST_14  N11  S13  N12  C3      0.00   0.0  0
 8PM  CONST_15  S13  N12  C3   C4      0.00   0.0  0
 8PM  CONST_16  N12  S13  N11  C4      0.00   0.0  0
 8PM  CONST_17  N12  C3   C4   N11     0.00   0.0  0
 8PM  CONST_18  S1   C2   C7   C6    180.00   0.0  0
 8PM  CONST_19  N8   C5   C6   C7    180.00   0.0  0
 8PM  CONST_20  C4   C3   C2   S1    180.00   0.0  0
 8PM  CONST_21  N12  C3   C2   S1      0.00   0.0  0
 8PM  CONST_22  N8   C5   C4   C3    180.00   0.0  0
 8PM  CONST_23  N11  C4   C5   N8      0.00   0.0  0
 8PM  CONST_24  H1   C6   C7   C2    180.00   0.0  0
 8PM  CONST_25  H2   C7   C6   C5    180.00   0.0  0
 8PM  CONST_26  C9   N8   C5   C6    180.00   0.0  0
 8PM  CONST_27  C10  N8   C5   C6      0.00   0.0  0
 8PM  CONST_29  C10  N8   C5   C4    180.00   0.0  0
 8PM  CONST_30  O24  C16  N17  C18     0.00   0.0  0
 8PM  CONST_31  C15  C16  N17  C18   180.00   0.0  0
 8PM  CONST_32  H27  N17  C16  C15     0.00   0.0  0
 8PM  Var_01    N14  S1   C2   C7    117.60  30.0  2
 8PM  Var_02    C21  N14  S1   C2    122.20  30.0  2
 8PM  Var_03    H19  C9   N8   C5    148.61  30.0  3
 8PM  Var_04    H22  C10  N8   C5     43.52  30.0  3
 8PM  Var_05    C19  C18  N17  C16   179.61  30.0  1
 8PM  Var_06    C25  C20  C19  C18  -179.38  30.0  1
 8PM  Var_07    C26  C25  C20  C19   179.77  30.0  3
 8PM  Var_08    N17  C18  C19  C20   179.22  30.0  1
 8PM  Var_09    C27  C26  C25  C20  -179.76  30.0  3
 8PM  Var_10    O24  C16  C15  N14   -32.98  30.0  2
 8PM  Var_11    H16  C27  C26  C25   -59.46  30.0  3
 8PM  Var_12    H9   C21  N14  S1   -172.52  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
 8PM  plan-1  C2   0.020
 8PM  plan-1  C5   0.020
 8PM  plan-1  C6   0.020
 8PM  plan-1  C7   0.020
 8PM  plan-1  S1   0.020
 8PM  plan-1  C3   0.020
 8PM  plan-1  C4   0.020
 8PM  plan-1  N8   0.020
 8PM  plan-1  N11  0.020
 8PM  plan-1  N12  0.020
 8PM  plan-1  S13  0.020
 8PM  plan-1  H1   0.020
 8PM  plan-1  H2   0.020
 8PM  plan-2  C16  0.020
 8PM  plan-2  C18  0.020
 8PM  plan-2  C15  0.020
 8PM  plan-2  N17  0.020
 8PM  plan-2  O24  0.020
 8PM  plan-2  H27  0.020
 8PM  plan-3  C5   0.020
 8PM  plan-3  N8   0.020
 8PM  plan-3  C9   0.020
 8PM  plan-3  C10  0.020

