# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:18:44 2021
#   Inital geometry file: a 115 line input string
#   Ligand name: ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
#
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
 E5Z  E5Z  ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide  ligand  42  25  .  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_E5Z
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
 E5Z  N1   N  NC2   0  -0.887  19.7921   -9.7852   3.1649
 E5Z  S1   S  S     0   1.362  20.1415   -8.1740   3.0724
 E5Z  O1   O  OS    0  -0.647  20.2874   -7.5496   4.3793
 E5Z  O2   O  OS    0  -0.661  19.1827   -7.6112   2.1339
 E5Z  C1   C  CR6   0  -0.204  21.7459   -8.2199   2.3196
 E5Z  C2   C  CR16  0  -0.221  22.8776   -8.2357   3.1223
 E5Z  C3   C  CR16  0  -0.257  24.1253   -8.2951   2.5245
 E5Z  C4   C  CR6   0  -0.018  24.2424   -8.2973   1.1381
 E5Z  C5   C  CR16  0  -0.276  23.0948   -8.2748   0.3498
 E5Z  C6   C  CR16  0  -0.211  21.8404   -8.2457   0.9365
 E5Z  C7   C  C     0   0.525  25.6133   -8.3764   0.5386
 E5Z  N2   N  NH1   0  -0.642  25.7816   -7.7106  -0.6124
 E5Z  C8   C  CH2   0  -0.283  27.0076   -7.7484  -1.3782
 E5Z  C9   C  CH2   0  -0.583  27.0253   -8.9315  -2.3384
 E5Z  C10  C  C     0   0.483  28.2548   -8.9813  -3.2020
 E5Z  O3   O  O     0  -0.480  26.5024   -9.0061   1.0931
 E5Z  O4   O  O     0  -0.414  29.1678   -8.1915  -3.1256
 E5Z  N3   N  N     0  -0.368  28.2986  -10.0781  -4.0505
 E5Z  C11  C  C1    0   0.024  28.1329   -9.9615  -5.2962
 E5Z  C12  C  CH2   0  -0.613  28.2256  -11.1317  -6.2243
 E5Z  C13  C  CR5   0   0.289  29.3084  -10.9237  -7.2260
 E5Z  C14  C  CR15  0   0.087  31.3374  -10.7030  -8.0318
 E5Z  C15  C  CR15  0  -0.250  29.2789  -10.6318  -8.5615
 E5Z  N4   N  NR15  0  -0.601  30.6387  -10.9582  -6.9082
 E5Z  N5   N  N     0  -0.441  30.5464  -10.4989  -9.0534
 E5Z  H1   H  HNC2  0   0.417  20.3036  -10.2575   3.9034
 E5Z  H2   H  HNC2  0   0.422  18.7943   -9.9425   3.2745
 E5Z  H3   H  HCR6  0   0.290  22.7993   -8.2064   4.2003
 E5Z  H4   H  HCR6  0   0.277  25.0101   -8.3228   3.1455
 E5Z  H5   H  HCR6  0   0.276  23.1623   -8.3036  -0.7300
 E5Z  H6   H  HCR6  0   0.292  20.9571   -8.2411   0.3131
 E5Z  H7   H  HNH1  0   0.414  25.0209   -7.1646  -0.9825
 E5Z  H8   H  HCH2  0   0.258  27.8564   -7.7920  -0.6977
 E5Z  H9   H  HCH2  0   0.267  27.0796   -6.8105  -1.9264
 E5Z  H10  H  HCH2  0   0.282  26.1483   -8.9042  -2.9926
 E5Z  H11  H  HCH2  0   0.289  26.9550   -9.8746  -1.7892
 E5Z  H12  H  H     0   0.266  27.9168   -8.9992  -5.7684
 E5Z  H13  H  HCH2  0   0.296  27.2769  -11.2244  -6.7582
 E5Z  H14  H  HCH2  0   0.284  28.3762  -12.0470  -5.6490
 E5Z  H15  H  HCR5  0   0.279  32.4162  -10.6824  -8.0473
 E5Z  H16  H  HCR5  0   0.256  28.4056  -10.5138  -9.1854
 E5Z  H17  H  HNR5  0   0.419  31.0331  -11.1613  -6.0026

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
 E5Z  N5   C15  aromatic  1.366  0.020  1.366
 E5Z  N5   C14  aromatic  1.308  0.020  1.308
 E5Z  C15  C13  aromatic  1.367  0.020  1.367
 E5Z  C14  N4   aromatic  1.347  0.020  1.347
 E5Z  C13  C12  single    1.490  0.020  1.490
 E5Z  C13  N4   aromatic  1.368  0.020  1.368
 E5Z  C12  C11  single    1.496  0.020  1.496
 E5Z  C11  N3   double    1.262  0.020  1.262
 E5Z  N3   C10  single    1.387  0.020  1.387
 E5Z  C10  O4   double    1.210  0.020  1.210
 E5Z  C10  C9   single    1.503  0.020  1.503
 E5Z  C9   C8   single    1.524  0.020  1.524
 E5Z  C8   N2   single    1.446  0.020  1.446
 E5Z  N2   C7   single    1.340  0.020  1.340
 E5Z  C5   C6   aromatic  1.385  0.020  1.385
 E5Z  C5   C4   aromatic  1.392  0.020  1.392
 E5Z  C7   O3   double    1.222  0.020  1.222
 E5Z  C7   C4   single    1.498  0.020  1.498
 E5Z  C6   C1   aromatic  1.387  0.020  1.387
 E5Z  C4   C3   aromatic  1.391  0.020  1.391
 E5Z  O2   S1   double    1.455  0.020  1.455
 E5Z  C1   C2   aromatic  1.388  0.020  1.388
 E5Z  C1   S1   single    1.773  0.020  1.773
 E5Z  C3   C2   aromatic  1.385  0.020  1.385
 E5Z  S1   O1   double    1.456  0.020  1.456
 E5Z  S1   N1   single    1.651  0.020  1.651
 E5Z  N1   H1   single    0.890  0.020  1.040
 E5Z  N1   H2   single    0.890  0.020  1.040
 E5Z  C2   H3   single    0.930  0.020  1.080
 E5Z  C3   H4   single    0.930  0.020  1.080
 E5Z  C5   H5   single    0.930  0.020  1.080
 E5Z  C6   H6   single    0.930  0.020  1.080
 E5Z  N2   H7   single    0.860  0.020  1.020
 E5Z  C8   H8   single    0.970  0.020  1.090
 E5Z  C8   H9   single    0.970  0.020  1.090
 E5Z  C9   H10  single    0.970  0.020  1.090
 E5Z  C9   H11  single    0.970  0.020  1.090
 E5Z  C11  H12  single    0.930  0.020  1.080
 E5Z  C12  H13  single    0.970  0.020  1.090
 E5Z  C12  H14  single    0.970  0.020  1.090
 E5Z  C14  H15  single    0.930  0.020  1.080
 E5Z  C15  H16  single    0.930  0.020  1.080
 E5Z  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
 E5Z  H2   N1   H1   110.14  3.000
 E5Z  H2   N1   S1   111.40  3.000
 E5Z  H1   N1   S1   112.85  3.000
 E5Z  C1   S1   O2   109.42  3.000
 E5Z  C1   S1   O1   107.55  3.000
 E5Z  O2   S1   O1   118.64  3.000
 E5Z  O1   S1   N1   112.92  3.000
 E5Z  C1   S1   N1   100.95  3.000
 E5Z  O2   S1   N1   105.91  3.000
 E5Z  C6   C1   C2   121.41  3.000
 E5Z  C2   C1   S1   119.52  3.000
 E5Z  C6   C1   S1   119.06  3.000
 E5Z  H3   C2   C3   119.79  3.000
 E5Z  H3   C2   C1   121.15  3.000
 E5Z  C3   C2   C1   119.06  3.000
 E5Z  H4   C3   C4   120.22  3.000
 E5Z  H4   C3   C2   119.37  3.000
 E5Z  C4   C3   C2   120.40  3.000
 E5Z  C7   C4   C5   121.90  3.000
 E5Z  C7   C4   C3   118.41  3.000
 E5Z  C5   C4   C3   119.65  3.000
 E5Z  H5   C5   C6   118.66  3.000
 E5Z  H5   C5   C4   120.87  3.000
 E5Z  C6   C5   C4   120.46  3.000
 E5Z  H6   C6   C5   119.72  3.000
 E5Z  H6   C6   C1   121.29  3.000
 E5Z  C5   C6   C1   118.99  3.000
 E5Z  O3   C7   N2   123.65  3.000
 E5Z  O3   C7   C4   120.74  3.000
 E5Z  N2   C7   C4   115.61  3.000
 E5Z  H7   N2   C8   117.40  3.000
 E5Z  H7   N2   C7   119.35  3.000
 E5Z  C8   N2   C7   123.25  3.000
 E5Z  H9   C8   H8   107.32  3.000
 E5Z  H9   C8   C9   110.53  3.000
 E5Z  H8   C8   C9   110.71  3.000
 E5Z  H9   C8   N2   107.47  3.000
 E5Z  H8   C8   N2   109.33  3.000
 E5Z  C9   C8   N2   111.34  3.000
 E5Z  H11  C9   H10  105.67  3.000
 E5Z  H11  C9   C10  108.21  3.000
 E5Z  H10  C9   C10  108.22  3.000
 E5Z  H11  C9   C8   110.64  3.000
 E5Z  H10  C9   C8   110.37  3.000
 E5Z  C10  C9   C8   113.40  3.000
 E5Z  N3   C10  O4   122.08  3.000
 E5Z  O4   C10  C9   124.01  3.000
 E5Z  N3   C10  C9   113.78  3.000
 E5Z  C11  N3   C10  121.76  3.000
 E5Z  H12  C11  C12  115.63  3.000
 E5Z  H12  C11  N3   122.24  3.000
 E5Z  C12  C11  N3   122.13  3.000
 E5Z  H14  C12  H13  107.83  3.000
 E5Z  H14  C12  C13  111.79  3.000
 E5Z  H13  C12  C13  108.32  3.000
 E5Z  H14  C12  C11  109.72  3.000
 E5Z  H13  C12  C11  108.40  3.000
 E5Z  C13  C12  C11  110.67  3.000
 E5Z  N4   C13  C15  104.67  3.000
 E5Z  N4   C13  C12  123.16  3.000
 E5Z  C15  C13  C12  132.14  3.000
 E5Z  H15  C14  N5   126.18  3.000
 E5Z  H15  C14  N4   122.28  3.000
 E5Z  N5   C14  N4   111.54  3.000
 E5Z  H16  C15  N5   122.12  3.000
 E5Z  H16  C15  C13  127.24  3.000
 E5Z  N5   C15  C13  110.64  3.000
 E5Z  H17  N4   C14  125.75  3.000
 E5Z  H17  N4   C13  126.43  3.000
 E5Z  C14  N4   C13  107.80  3.000
 E5Z  C15  N5   C14  105.35  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
 E5Z  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 E5Z  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 E5Z  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 E5Z  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 E5Z  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 E5Z  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 E5Z  CONST_07  C14  N5   C15  C13     0.00   0.0  0
 E5Z  CONST_08  N5   C14  N4   C13     0.00   0.0  0
 E5Z  CONST_09  C15  C13  N4   C14     0.00   0.0  0
 E5Z  CONST_10  N4   C14  N5   C15     0.00   0.0  0
 E5Z  CONST_11  N5   C15  C13  N4      0.00   0.0  0
 E5Z  CONST_12  C5   C6   C1   S1    180.00   0.0  0
 E5Z  CONST_13  C3   C2   C1   S1    180.00   0.0  0
 E5Z  CONST_14  C7   C4   C3   C2    180.00   0.0  0
 E5Z  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 E5Z  CONST_16  N5   C15  C13  C12   180.00   0.0  0
 E5Z  CONST_17  C14  N4   C13  C12   180.00   0.0  0
 E5Z  CONST_18  H5   C5   C6   C1    180.00   0.0  0
 E5Z  CONST_19  H4   C3   C2   C1    180.00   0.0  0
 E5Z  CONST_20  H6   C6   C1   C2    180.00   0.0  0
 E5Z  CONST_21  H3   C2   C3   C4    180.00   0.0  0
 E5Z  CONST_22  H15  C14  N4   C13   180.00   0.0  0
 E5Z  CONST_23  H16  C15  N5   C14   180.00   0.0  0
 E5Z  CONST_24  H17  N4   C13  C15   180.00   0.0  0
 E5Z  CONST_25  C8   N2   C7   C4    180.00   0.0  0
 E5Z  CONST_26  H7   N2   C7   C4      0.00   0.0  0
 E5Z  CONST_27  O3   C7   N2   C8      0.00   0.0  0
 E5Z  Var_01    C6   C1   S1   N1     87.32  30.0  2
 E5Z  Var_02    N2   C7   C4   C3   -146.29  30.0  2
 E5Z  Var_03    C15  C13  C12  C11  -106.81  30.0  2
 E5Z  Var_04    C13  C12  C11  N3   -119.78  30.0  1
 E5Z  Var_05    H1   N1   S1   C1     75.09  30.0  3
 E5Z  Var_06    C12  C11  N3   C10   177.83   0.0  2
 E5Z  Var_07    C9   C8   N2   C7     86.86  30.0  1
 E5Z  Var_08    C10  C9   C8   N2    177.47  30.0  1
 E5Z  Var_09    N3   C10  C9   C8    178.12  30.0  2

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
 E5Z  plan-1  C12  0.020
 E5Z  plan-1  C13  0.020
 E5Z  plan-1  C14  0.020
 E5Z  plan-1  C15  0.020
 E5Z  plan-1  N4   0.020
 E5Z  plan-1  N5   0.020
 E5Z  plan-1  H15  0.020
 E5Z  plan-1  H16  0.020
 E5Z  plan-1  H17  0.020
 E5Z  plan-2  S1   0.020
 E5Z  plan-2  C1   0.020
 E5Z  plan-2  C2   0.020
 E5Z  plan-2  C3   0.020
 E5Z  plan-2  C4   0.020
 E5Z  plan-2  C5   0.020
 E5Z  plan-2  C6   0.020
 E5Z  plan-2  C7   0.020
 E5Z  plan-2  H3   0.020
 E5Z  plan-2  H4   0.020
 E5Z  plan-2  H5   0.020
 E5Z  plan-2  H6   0.020
 E5Z  plan-3  C4   0.020
 E5Z  plan-3  C7   0.020
 E5Z  plan-3  N2   0.020
 E5Z  plan-3  C8   0.020
 E5Z  plan-3  O3   0.020
 E5Z  plan-3  H7   0.020
 E5Z  plan-4  C9   0.020
 E5Z  plan-4  C10  0.020
 E5Z  plan-4  O4   0.020
 E5Z  plan-4  N3   0.020
 E5Z  plan-4  C11  0.020
 E5Z  plan-4  C12  0.020
 E5Z  plan-4  H12  0.020

