# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:35:14 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=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
 E6B  E6B  ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide  ligand  34  20  .  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_E6B
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
 E6B  C1   C  CR6   0  -0.206  11.8723  67.3711  125.7455
 E6B  C2   C  CR16  0  -0.221  11.2952  66.1871  126.1723
 E6B  C3   C  CR16  0  -0.279  10.3030  65.6044  125.3966
 E6B  C4   C  CR6   0  -0.018   9.9030  66.1948  124.2027
 E6B  C5   C  CR16  0  -0.260  10.5130  67.3751  123.7810
 E6B  C6   C  CR16  0  -0.206  11.4898  67.9742  124.5535
 E6B  C7   C  C     0   0.531   8.8678  65.5798  123.3092
 E6B  C8   C  CH2   0  -0.283   6.8699  64.1666  123.2040
 E6B  C9   C  CH2   0  -0.521   7.3119  62.7714  122.7547
 E6B  C10  C  CR5   0   0.136   6.2325  62.0674  122.0062
 E6B  C11  C  CR15  0  -0.130   5.4613  61.0148  122.4164
 E6B  C12  C  CR15  0   0.084   4.8769  61.6500  120.4074
 E6B  N1   N  NC2   0  -0.887  12.3524  69.4065  127.3633
 E6B  S1   S  S     0   1.364  13.1569  68.1246  126.7079
 E6B  O1   O  OS    0  -0.648  13.5907  67.1560  127.7048
 E6B  O2   O  OS    0  -0.663  14.1527  68.6906  125.8104
 E6B  O3   O  O     0  -0.483   8.9188  65.7401  122.0977
 E6B  N2   N  NH1   0  -0.644   7.9053  64.8778  123.9216
 E6B  N3   N  NR15  0  -0.561   4.6053  60.7640  121.3829
 E6B  N4   N  N     0  -0.460   5.8522  62.4541  120.7482
 E6B  H1   H  HCR6  0   0.290  11.6094  65.7104  127.0901
 E6B  H2   H  HCR6  0   0.275   9.8719  64.6686  125.7267
 E6B  H3   H  HCR6  0   0.276  10.2192  67.8308  122.8454
 E6B  H4   H  HCR6  0   0.290  11.9479  68.8968  124.2237
 E6B  H5   H  HCH2  0   0.248   6.5612  64.7549  122.3396
 E6B  H6   H  HCH2  0   0.258   6.0081  64.0870  123.8659
 E6B  H7   H  HCH2  0   0.244   7.6010  62.1845  123.6290
 E6B  H8   H  HCH2  0   0.245   8.1999  62.8658  122.1242
 E6B  H9   H  HCR5  0   0.282   5.4513  60.4416  123.3282
 E6B  H10  H  HCR5  0   0.275   4.3399  61.6632  119.4715
 E6B  H11  H  HNC2  0   0.418  11.7490  69.1418  128.1353
 E6B  H12  H  HNC2  0   0.422  12.9916  70.1418  127.6508
 E6B  H13  H  HNH1  0   0.412   7.8890  64.8319  124.9269
 E6B  H14  H  HNR5  0   0.419   3.9044  60.0415  121.3511

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
 E6B  C12  N4   aromatic  1.309  0.020  1.309
 E6B  C12  N3   aromatic  1.345  0.020  1.345
 E6B  N4   C10  aromatic  1.370  0.020  1.370
 E6B  N3   C11  aromatic  1.365  0.020  1.365
 E6B  C10  C11  aromatic  1.368  0.020  1.368
 E6B  C10  C9   single    1.490  0.020  1.490
 E6B  O3   C7   double    1.223  0.020  1.223
 E6B  C9   C8   single    1.531  0.020  1.531
 E6B  C7   N2   single    1.339  0.020  1.339
 E6B  C7   C4   single    1.499  0.020  1.499
 E6B  C5   C6   aromatic  1.382  0.020  1.382
 E6B  C5   C4   aromatic  1.394  0.020  1.394
 E6B  C8   N2   single    1.447  0.020  1.447
 E6B  C6   C1   aromatic  1.390  0.020  1.390
 E6B  C4   C3   aromatic  1.391  0.020  1.391
 E6B  O2   S1   double    1.455  0.020  1.455
 E6B  C1   C2   aromatic  1.385  0.020  1.385
 E6B  C1   S1   single    1.773  0.020  1.773
 E6B  C3   C2   aromatic  1.388  0.020  1.388
 E6B  S1   O1   double    1.456  0.020  1.456
 E6B  S1   N1   single    1.649  0.020  1.649
 E6B  C2   H1   single    0.930  0.020  1.080
 E6B  C3   H2   single    0.930  0.020  1.080
 E6B  C5   H3   single    0.930  0.020  1.080
 E6B  C6   H4   single    0.930  0.020  1.080
 E6B  C8   H5   single    0.970  0.020  1.090
 E6B  C8   H6   single    0.970  0.020  1.090
 E6B  C9   H7   single    0.970  0.020  1.090
 E6B  C9   H8   single    0.970  0.020  1.090
 E6B  C11  H9   single    0.930  0.020  1.080
 E6B  C12  H10  single    0.930  0.020  1.080
 E6B  N1   H11  single    0.890  0.020  1.040
 E6B  N1   H12  single    0.890  0.020  1.040
 E6B  N2   H13  single    0.860  0.020  1.020
 E6B  N3   H14  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
 E6B  S1   C1   C6   118.72  3.000
 E6B  S1   C1   C2   119.87  3.000
 E6B  C6   C1   C2   121.39  3.000
 E6B  H1   C2   C3   119.82  3.000
 E6B  H1   C2   C1   121.18  3.000
 E6B  C3   C2   C1   119.00  3.000
 E6B  H2   C3   C4   120.96  3.000
 E6B  H2   C3   C2   118.52  3.000
 E6B  C4   C3   C2   120.49  3.000
 E6B  C7   C4   C5   117.98  3.000
 E6B  C5   C4   C3   119.56  3.000
 E6B  C7   C4   C3   122.42  3.000
 E6B  H3   C5   C6   119.54  3.000
 E6B  H3   C5   C4   119.98  3.000
 E6B  C6   C5   C4   120.48  3.000
 E6B  H4   C6   C5   119.92  3.000
 E6B  H4   C6   C1   121.01  3.000
 E6B  C5   C6   C1   119.07  3.000
 E6B  N2   C7   O3   123.46  3.000
 E6B  N2   C7   C4   116.02  3.000
 E6B  O3   C7   C4   120.51  3.000
 E6B  H6   C8   H5   107.29  3.000
 E6B  H6   C8   N2   107.50  3.000
 E6B  H5   C8   N2   109.31  3.000
 E6B  H6   C8   C9   109.88  3.000
 E6B  H5   C8   C9   109.93  3.000
 E6B  N2   C8   C9   112.77  3.000
 E6B  H8   C9   H7   107.05  3.000
 E6B  H8   C9   C10  109.85  3.000
 E6B  H7   C9   C10  109.87  3.000
 E6B  H8   C9   C8   108.97  3.000
 E6B  H7   C9   C8   109.34  3.000
 E6B  C10  C9   C8   111.64  3.000
 E6B  N4   C10  C11  109.64  3.000
 E6B  C11  C10  C9   128.41  3.000
 E6B  N4   C10  C9   121.94  3.000
 E6B  H9   C11  N3   122.50  3.000
 E6B  H9   C11  C10  131.96  3.000
 E6B  N3   C11  C10  105.54  3.000
 E6B  H10  C12  N4   126.08  3.000
 E6B  H10  C12  N3   122.44  3.000
 E6B  N4   C12  N3   111.48  3.000
 E6B  H12  N1   H11  110.34  3.000
 E6B  H12  N1   S1   111.61  3.000
 E6B  H11  N1   S1   112.93  3.000
 E6B  O2   S1   O1   118.50  3.000
 E6B  O1   S1   N1   112.97  3.000
 E6B  O2   S1   N1   106.05  3.000
 E6B  N1   S1   C1   101.10  3.000
 E6B  O1   S1   C1   107.74  3.000
 E6B  O2   S1   C1   109.04  3.000
 E6B  H13  N2   C8   117.47  3.000
 E6B  H13  N2   C7   119.48  3.000
 E6B  C8   N2   C7   123.04  3.000
 E6B  H14  N3   C12  126.16  3.000
 E6B  H14  N3   C11  126.30  3.000
 E6B  C12  N3   C11  107.53  3.000
 E6B  C12  N4   C10  105.81  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
 E6B  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 E6B  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 E6B  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 E6B  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 E6B  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 E6B  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 E6B  CONST_07  N3   C12  N4   C10     0.00   0.0  0
 E6B  CONST_08  C12  N3   C11  C10     0.00   0.0  0
 E6B  CONST_09  N4   C12  N3   C11     0.00   0.0  0
 E6B  CONST_10  C12  N4   C10  C11     0.00   0.0  0
 E6B  CONST_11  N4   C10  C11  N3      0.00   0.0  0
 E6B  CONST_12  C7   C4   C3   C2    180.00   0.0  0
 E6B  CONST_13  S1   C1   C2   C3    180.00   0.0  0
 E6B  CONST_14  S1   C1   C6   C5    180.00   0.0  0
 E6B  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 E6B  CONST_16  C12  N4   C10  C9    180.00   0.0  0
 E6B  CONST_17  N3   C11  C10  C9    180.00   0.0  0
 E6B  CONST_18  H3   C5   C6   C1    180.00   0.0  0
 E6B  CONST_19  H2   C3   C2   C1    180.00   0.0  0
 E6B  CONST_20  H4   C6   C1   C2    180.00   0.0  0
 E6B  CONST_21  H1   C2   C3   C4    180.00   0.0  0
 E6B  CONST_22  H10  C12  N4   C10   180.00   0.0  0
 E6B  CONST_23  H14  N3   C11  C10   180.00   0.0  0
 E6B  CONST_24  H9   C11  N3   C12   180.00   0.0  0
 E6B  CONST_25  C8   N2   C7   C4    180.00   0.0  0
 E6B  CONST_26  H13  N2   C7   C4      0.00   0.0  0
 E6B  CONST_27  O3   C7   N2   C8      0.00   0.0  0
 E6B  Var_01    O2   S1   C1   C2    141.95  30.0  2
 E6B  Var_02    O3   C7   C4   C3   -148.76  30.0  2
 E6B  Var_03    N4   C10  C9   C8     70.53  30.0  1
 E6B  Var_04    N2   C8   C9   C10  -179.39  30.0  3
 E6B  Var_05    H11  N1   S1   C1     76.97  30.0  3
 E6B  Var_06    C9   C8   N2   C7     84.43  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
 E6B  plan-1  C9   0.020
 E6B  plan-1  C10  0.020
 E6B  plan-1  C11  0.020
 E6B  plan-1  C12  0.020
 E6B  plan-1  N3   0.020
 E6B  plan-1  N4   0.020
 E6B  plan-1  H9   0.020
 E6B  plan-1  H10  0.020
 E6B  plan-1  H14  0.020
 E6B  plan-2  C1   0.020
 E6B  plan-2  C2   0.020
 E6B  plan-2  C3   0.020
 E6B  plan-2  C4   0.020
 E6B  plan-2  C5   0.020
 E6B  plan-2  C6   0.020
 E6B  plan-2  C7   0.020
 E6B  plan-2  S1   0.020
 E6B  plan-2  H1   0.020
 E6B  plan-2  H2   0.020
 E6B  plan-2  H3   0.020
 E6B  plan-2  H4   0.020
 E6B  plan-3  C4   0.020
 E6B  plan-3  C7   0.020
 E6B  plan-3  C8   0.020
 E6B  plan-3  O3   0.020
 E6B  plan-3  N2   0.020
 E6B  plan-3  H13  0.020

