# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:14:12 2021
#   Inital geometry file: a 109 line input string
#   Ligand name: ~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2
#
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
 E68  E68  ~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide  ligand  41  24  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E68
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
 E68  C1   C  CR6   0  -0.204  -21.7287   8.8306    2.4600
 E68  C2   C  CR16  0  -0.209  -21.9582   9.2299    1.1523
 E68  C3   C  CR16  0  -0.278  -23.0382   8.6996    0.4668
 E68  C4   C  CR6   0  -0.018  -23.8854   7.7812    1.0822
 E68  C5   C  CR16  0  -0.254  -23.6303   7.3867    2.3923
 E68  C6   C  CR16  0  -0.220  -22.5532   7.9091    3.0885
 E68  C7   C  C     0   0.551  -25.0416   7.1467    0.3698
 E68  C8   C  CH2   0  -0.377  -26.6227   7.3306   -1.4695
 E68  S1   S  S     0   1.363  -20.3377   9.5007    3.3324
 E68  O1   O  OS    0  -0.647  -19.9507   8.5345    4.3503
 E68  O2   O  OS    0  -0.661  -19.3373   9.9420    2.3728
 E68  N1   N  NC2   0  -0.887  -20.9951  10.8745    3.9696
 E68  C9   C  C     0   0.530  -26.7522   8.1896   -2.7177
 E68  C10  C  CH2   0  -0.234  -27.7336   8.3095   -4.9580
 E68  O3   O  O     0  -0.482  -25.4728   6.0573    0.7201
 E68  C11  C  CH2   0  -0.563  -28.8417   7.5942   -5.7229
 E68  O4   O  O     0  -0.493  -26.2350   9.2958   -2.7904
 E68  N2   N  NH1   0  -0.658  -25.5511   7.8368   -0.6576
 E68  C12  C  CR5   0   0.143  -29.1004   8.2393   -7.0415
 E68  C13  C  CR15  0  -0.130  -28.8655   7.7330   -8.2898
 E68  C14  C  CR15  0   0.085  -29.6856   9.7550   -8.4279
 E68  N3   N  NH1   0  -0.647  -27.4879   7.6488   -3.6915
 E68  N4   N  NR15  0  -0.561  -29.2464   8.7139   -9.1590
 E68  N5   N  N     0  -0.461  -29.6119   9.5051   -7.1449
 E68  H1   H  HCR6  0   0.292  -21.3020   9.9324    0.6575
 E68  H2   H  HCR6  0   0.269  -23.1827   8.9959   -0.5637
 E68  H3   H  HCR6  0   0.276  -24.2735   6.6639    2.8747
 E68  H4   H  HCR6  0   0.290  -22.3645   7.5891    4.1040
 E68  H5   H  HCH2  0   0.286  -27.5780   7.3487   -0.9328
 E68  H6   H  HCH2  0   0.278  -26.4347   6.2910   -1.7432
 E68  H7   H  HNC2  0   0.417  -21.5901  10.6917    4.7715
 E68  H8   H  HNC2  0   0.422  -20.2760  11.5492    4.2147
 E68  H9   H  HCH2  0   0.239  -26.8217   8.3265   -5.5618
 E68  H10  H  HCH2  0   0.244  -28.0206   9.3459   -4.7760
 E68  H11  H  HCH2  0   0.251  -29.7527   7.5931   -5.1175
 E68  H12  H  HCH2  0   0.252  -28.5649   6.5491   -5.8835
 E68  H13  H  HNH1  0   0.407  -25.2603   8.7846   -0.8450
 E68  H14  H  HCR5  0   0.283  -28.4730   6.7860   -8.6197
 E68  H15  H  HCR5  0   0.276  -30.0481  10.6659   -8.8785
 E68  H16  H  HNH1  0   0.408  -27.8135   6.7011   -3.5807
 E68  H17  H  HNR5  0   0.420  -29.2099   8.6661  -10.1645

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
 E68  N4   C14  aromatic  1.346  0.020  1.346
 E68  N4   C13  aromatic  1.365  0.020  1.365
 E68  C14  N5   aromatic  1.309  0.020  1.309
 E68  C13  C12  aromatic  1.367  0.020  1.367
 E68  N5   C12  aromatic  1.369  0.020  1.369
 E68  C12  C11  single    1.491  0.020  1.491
 E68  C11  C10  single    1.525  0.020  1.525
 E68  C10  N3   single    1.449  0.020  1.449
 E68  N3   C9   single    1.335  0.020  1.335
 E68  C9   O4   double    1.223  0.020  1.223
 E68  C9   C8   single    1.521  0.020  1.521
 E68  C8   N2   single    1.437  0.020  1.437
 E68  N2   C7   single    1.338  0.020  1.338
 E68  C3   C2   aromatic  1.385  0.020  1.385
 E68  C3   C4   aromatic  1.393  0.020  1.393
 E68  C7   O3   double    1.223  0.020  1.223
 E68  C7   C4   single    1.499  0.020  1.499
 E68  C2   C1   aromatic  1.387  0.020  1.387
 E68  C4   C5   aromatic  1.392  0.020  1.392
 E68  O2   S1   double    1.455  0.020  1.455
 E68  C1   C6   aromatic  1.387  0.020  1.387
 E68  C1   S1   single    1.773  0.020  1.773
 E68  C5   C6   aromatic  1.385  0.020  1.385
 E68  S1   O1   double    1.456  0.020  1.456
 E68  S1   N1   single    1.651  0.020  1.651
 E68  C2   H1   single    0.930  0.020  1.080
 E68  C3   H2   single    0.930  0.020  1.080
 E68  C5   H3   single    0.930  0.020  1.080
 E68  C6   H4   single    0.930  0.020  1.080
 E68  C8   H5   single    0.970  0.020  1.090
 E68  C8   H6   single    0.970  0.020  1.090
 E68  N1   H7   single    0.890  0.020  1.040
 E68  N1   H8   single    0.890  0.020  1.040
 E68  C10  H9   single    0.970  0.020  1.090
 E68  C10  H10  single    0.970  0.020  1.090
 E68  C11  H11  single    0.970  0.020  1.090
 E68  C11  H12  single    0.970  0.020  1.090
 E68  N2   H13  single    0.860  0.020  1.020
 E68  C13  H14  single    0.930  0.020  1.080
 E68  C14  H15  single    0.930  0.020  1.080
 E68  N3   H16  single    0.860  0.020  1.020
 E68  N4   H17  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
 E68  S1   C1   C6   119.63  3.000
 E68  S1   C1   C2   119.01  3.000
 E68  C6   C1   C2   121.35  3.000
 E68  H1   C2   C3   119.72  3.000
 E68  H1   C2   C1   121.22  3.000
 E68  C3   C2   C1   119.06  3.000
 E68  H2   C3   C4   121.34  3.000
 E68  H2   C3   C2   118.09  3.000
 E68  C4   C3   C2   120.55  3.000
 E68  C7   C4   C5   117.95  3.000
 E68  C5   C4   C3   119.43  3.000
 E68  C7   C4   C3   122.57  3.000
 E68  H3   C5   C6   119.38  3.000
 E68  H3   C5   C4   120.03  3.000
 E68  C6   C5   C4   120.59  3.000
 E68  H4   C6   C5   119.75  3.000
 E68  H4   C6   C1   121.22  3.000
 E68  C5   C6   C1   119.03  3.000
 E68  N2   C7   O3   123.02  3.000
 E68  O3   C7   C4   120.86  3.000
 E68  N2   C7   C4   116.12  3.000
 E68  H6   C8   H5   106.78  3.000
 E68  H6   C8   N2   110.42  3.000
 E68  H5   C8   N2   111.57  3.000
 E68  H6   C8   C9   110.29  3.000
 E68  H5   C8   C9   108.57  3.000
 E68  N2   C8   C9   109.17  3.000
 E68  N1   S1   O2   106.02  3.000
 E68  N1   S1   O1   112.84  3.000
 E68  O2   S1   O1   118.67  3.000
 E68  N1   S1   C1   101.07  3.000
 E68  O1   S1   C1   107.56  3.000
 E68  O2   S1   C1   109.24  3.000
 E68  H8   N1   H7   110.11  3.000
 E68  H8   N1   S1   111.34  3.000
 E68  H7   N1   S1   112.86  3.000
 E68  N3   C9   O4   123.78  3.000
 E68  O4   C9   C8   121.57  3.000
 E68  N3   C9   C8   114.64  3.000
 E68  H10  C10  H9   107.27  3.000
 E68  H10  C10  N3   109.39  3.000
 E68  H9   C10  N3   110.37  3.000
 E68  H10  C10  C11  109.77  3.000
 E68  H9   C10  C11  109.65  3.000
 E68  N3   C10  C11  110.35  3.000
 E68  H12  C11  H11  106.94  3.000
 E68  H12  C11  C12  109.14  3.000
 E68  H11  C11  C12  110.21  3.000
 E68  H12  C11  C10  109.77  3.000
 E68  H11  C11  C10  109.15  3.000
 E68  C12  C11  C10  111.52  3.000
 E68  H13  N2   C8   116.17  3.000
 E68  H13  N2   C7   121.15  3.000
 E68  C8   N2   C7   122.42  3.000
 E68  N5   C12  C13  109.72  3.000
 E68  N5   C12  C11  122.13  3.000
 E68  C13  C12  C11  128.14  3.000
 E68  H14  C13  N4   122.59  3.000
 E68  H14  C13  C12  131.90  3.000
 E68  N4   C13  C12  105.51  3.000
 E68  H15  C14  N5   126.11  3.000
 E68  H15  C14  N4   122.40  3.000
 E68  N5   C14  N4   111.49  3.000
 E68  H16  N3   C10  118.01  3.000
 E68  H16  N3   C9   118.60  3.000
 E68  C10  N3   C9   123.11  3.000
 E68  H17  N4   C14  126.21  3.000
 E68  H17  N4   C13  126.27  3.000
 E68  C14  N4   C13  107.52  3.000
 E68  C14  N5   C12  105.76  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
 E68  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 E68  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 E68  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 E68  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 E68  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 E68  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 E68  CONST_07  C14  N4   C13  C12     0.00   0.0  0
 E68  CONST_08  N4   C14  N5   C12     0.00   0.0  0
 E68  CONST_09  N5   C14  N4   C13     0.00   0.0  0
 E68  CONST_10  C14  N5   C12  C13     0.00   0.0  0
 E68  CONST_11  N5   C12  C13  N4      0.00   0.0  0
 E68  CONST_12  C7   C4   C3   C2    180.00   0.0  0
 E68  CONST_13  S1   C1   C2   C3    180.00   0.0  0
 E68  CONST_14  S1   C1   C6   C5    180.00   0.0  0
 E68  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 E68  CONST_16  N4   C13  C12  C11   180.00   0.0  0
 E68  CONST_17  C14  N5   C12  C11   180.00   0.0  0
 E68  CONST_18  H2   C3   C2   C1    180.00   0.0  0
 E68  CONST_19  H3   C5   C6   C1    180.00   0.0  0
 E68  CONST_20  H4   C6   C1   C2    180.00   0.0  0
 E68  CONST_21  H1   C2   C3   C4    180.00   0.0  0
 E68  CONST_22  H17  N4   C13  C12   180.00   0.0  0
 E68  CONST_23  H15  C14  N5   C12   180.00   0.0  0
 E68  CONST_24  H14  C13  N4   C14   180.00   0.0  0
 E68  CONST_25  C8   N2   C7   C4    180.00   0.0  0
 E68  CONST_26  H13  N2   C7   C4      0.00   0.0  0
 E68  CONST_27  C10  N3   C9   C8    180.00   0.0  0
 E68  CONST_28  O3   C7   N2   C8      0.00   0.0  0
 E68  CONST_29  O4   C9   N3   C10     0.00   0.0  0
 E68  CONST_30  H16  N3   C9   C8      0.00   0.0  0
 E68  Var_01    O2   S1   C1   C2    -23.79  30.0  2
 E68  Var_02    N2   C7   C4   C3    -25.23  30.0  2
 E68  Var_03    C13  C12  C11  C10   112.53  30.0  1
 E68  Var_04    N3   C10  C11  C12  -179.04  30.0  3
 E68  Var_05    H7   N1   S1   C1     76.33  30.0  3
 E68  Var_06    C9   C8   N2   C7   -167.24  30.0  2
 E68  Var_07    C11  C10  N3   C9   -167.46  30.0  2
 E68  Var_08    N2   C8   C9   O4    -16.31  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
 E68  plan-1  C11  0.020
 E68  plan-1  C12  0.020
 E68  plan-1  C13  0.020
 E68  plan-1  C14  0.020
 E68  plan-1  N4   0.020
 E68  plan-1  N5   0.020
 E68  plan-1  H14  0.020
 E68  plan-1  H15  0.020
 E68  plan-1  H17  0.020
 E68  plan-2  C1   0.020
 E68  plan-2  C2   0.020
 E68  plan-2  C3   0.020
 E68  plan-2  C4   0.020
 E68  plan-2  C5   0.020
 E68  plan-2  C6   0.020
 E68  plan-2  C7   0.020
 E68  plan-2  S1   0.020
 E68  plan-2  H1   0.020
 E68  plan-2  H2   0.020
 E68  plan-2  H3   0.020
 E68  plan-2  H4   0.020
 E68  plan-3  C4   0.020
 E68  plan-3  C7   0.020
 E68  plan-3  C8   0.020
 E68  plan-3  O3   0.020
 E68  plan-3  N2   0.020
 E68  plan-3  H13  0.020
 E68  plan-4  C8   0.020
 E68  plan-4  C9   0.020
 E68  plan-4  C10  0.020
 E68  plan-4  O4   0.020
 E68  plan-4  N3   0.020
 E68  plan-4  H16  0.020

