# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:57:54 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[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
 9E5  9E5  3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide  ligand  46  26  .  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_9E5
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
 9E5  C4   C  CR16  0  -0.361   5.6159   0.1340  -1.2734
 9E5  C5   C  CR56  0   0.042   4.3785   0.3684  -0.6772
 9E5  C6   C  CR5   0   0.032   3.4216   1.4402  -0.7322
 9E5  C7   C  CR5   0   0.180   2.4132   1.0550   0.0928
 9E5  C9   C  CR56  0   0.375   3.8526  -0.5876   0.1890
 9E5  C10  C  CR6   0  -0.025   4.4730  -1.7853   0.5168
 9E5  C12  C  C     0   0.492   1.1521   1.7206   0.4605
 9E5  C3   C  CR16  0  -0.305   6.2609  -1.0479  -0.9652
 9E5  O24  O  OS    0  -0.658  -6.5726  -1.3739  -0.3048
 9E5  O23  O  OS    0  -0.658  -5.3807  -1.0365  -2.4984
 9E5  N25  N  NC2   0  -0.880  -6.7438   0.7864  -1.5114
 9E5  C19  C  CR6   0  -0.223  -4.3654   0.0351  -0.3409
 9E5  C18  C  CR16  0  -0.217  -4.3839   0.1149   1.0439
 9E5  C17  C  CR16  0  -0.296  -3.2599   0.5837   1.7062
 9E5  C20  C  CR16  0  -0.214  -3.2409   0.4137  -1.0633
 9E5  C21  C  CR16  0  -0.283  -2.1277   0.8815  -0.3866
 9E5  C16  C  CR6   0   0.130  -2.1247   0.9739   1.0032
 9E5  C15  C  CH2   0  -0.366  -0.9279   1.5152   1.7469
 9E5  N14  N  NH1   0  -0.643   0.3322   1.0127   1.2600
 9E5  O13  O  O     0  -0.482   0.8906   2.8452   0.0524
 9E5  C26  C  CH3   0  -0.761   3.5881   2.6707  -1.5503
 9E5  O8   O  O     0  -0.485   2.6582  -0.1686   0.6553
 9E5  C2   C  CR6   0   0.035   5.7137  -2.0019  -0.0882
 9E5  C1   C  CH3   0  -0.731   6.4702  -3.2663   0.1966
 9E5  H1   H  HCR6  0   0.254   6.0627   0.8479  -1.9532
 9E5  H2   H  HCH3  0   0.252   3.7104  -3.7441   0.9612
 9E5  H3   H  HCH3  0   0.252   4.4963  -2.9579   2.3180
 9E5  H4   H  HCH3  0   0.256   2.8875  -2.4523   1.8227
 9E5  H5   H  HCR6  0   0.250   7.2258  -1.2550  -1.4114
 9E5  H6   H  HNC2  0   0.417  -7.1176   1.2270  -0.6786
 9E5  H7   H  HNC2  0   0.417  -6.3076   1.4675  -2.1227
 9E5  H8   H  HCR6  0   0.284  -5.2531  -0.1918   1.6101
 9E5  H9   H  HCR6  0   0.269  -3.2693   0.6372   2.7878
 9E5  H10  H  HCR6  0   0.284  -3.2219   0.3457  -2.1425
 9E5  H11  H  HCR6  0   0.268  -1.2579   1.1771  -0.9581
 9E5  H12  H  HCH2  0   0.279  -0.9199   2.6033   1.6758
 9E5  H13  H  HCH2  0   0.280  -1.0139   1.2702   2.8060
 9E5  H14  H  HNH1  0   0.411   0.5897   0.0790   1.5368
 9E5  H15  H  HCH3  0   0.249   3.8074   2.4073  -2.5861
 9E5  H16  H  HCH3  0   0.264   2.7061   3.3007  -1.5332
 9E5  H17  H  HCH3  0   0.252   4.4342   3.2564  -1.1861
 9E5  H18  H  HCH3  0   0.247   5.9153  -4.1480  -0.1309
 9E5  H19  H  HCH3  0   0.252   7.4323  -3.2736  -0.3129
 9E5  H20  H  HCH3  0   0.246   6.6584  -3.3916   1.2648
 9E5  C11  C  CH3   0  -0.742   3.8563  -2.7802   1.4519
 9E5  S22  S  S     0   1.365  -5.8066  -0.5285  -1.2051

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
 9E5  C1   C2   single    1.501  0.020  1.501
 9E5  C11  C10  single    1.498  0.020  1.498
 9E5  C2   C10  aromatic  1.397  0.020  1.397
 9E5  C2   C3   aromatic  1.407  0.020  1.407
 9E5  C10  C9   aromatic  1.388  0.020  1.388
 9E5  C3   C4   aromatic  1.381  0.020  1.381
 9E5  C9   O8   aromatic  1.349  0.020  1.349
 9E5  C9   C5   aromatic  1.393  0.020  1.393
 9E5  O8   C7   aromatic  1.369  0.020  1.369
 9E5  C4   C5   aromatic  1.393  0.020  1.393
 9E5  C5   C6   aromatic  1.438  0.020  1.438
 9E5  N14  C15  single    1.441  0.020  1.441
 9E5  N14  C12  single    1.346  0.020  1.346
 9E5  C7   C6   aromatic  1.359  0.020  1.359
 9E5  C7   C12  single    1.473  0.020  1.473
 9E5  C15  C16  single    1.509  0.020  1.509
 9E5  C6   C26  single    1.487  0.020  1.487
 9E5  C12  O13  double    1.225  0.020  1.225
 9E5  C16  C17  aromatic  1.391  0.020  1.391
 9E5  C16  C21  aromatic  1.393  0.020  1.393
 9E5  C17  C18  aromatic  1.386  0.020  1.386
 9E5  C21  C20  aromatic  1.384  0.020  1.384
 9E5  C18  C19  aromatic  1.387  0.020  1.387
 9E5  C20  C19  aromatic  1.389  0.020  1.389
 9E5  C19  S22  single    1.772  0.020  1.772
 9E5  N25  S22  single    1.644  0.020  1.644
 9E5  O24  S22  double    1.453  0.020  1.453
 9E5  S22  O23  double    1.453  0.020  1.453
 9E5  C4   H1   single    0.930  0.020  1.080
 9E5  C11  H2   single    0.970  0.020  1.090
 9E5  C11  H3   single    0.970  0.020  1.090
 9E5  C11  H4   single    0.970  0.020  1.090
 9E5  C3   H5   single    0.930  0.020  1.080
 9E5  N25  H6   single    0.890  0.020  1.040
 9E5  N25  H7   single    0.890  0.020  1.040
 9E5  C18  H8   single    0.930  0.020  1.080
 9E5  C17  H9   single    0.930  0.020  1.080
 9E5  C20  H10  single    0.930  0.020  1.080
 9E5  C21  H11  single    0.930  0.020  1.080
 9E5  C15  H12  single    0.970  0.020  1.090
 9E5  C15  H13  single    0.970  0.020  1.090
 9E5  N14  H14  single    0.860  0.020  1.020
 9E5  C26  H15  single    0.970  0.020  1.090
 9E5  C26  H16  single    0.970  0.020  1.090
 9E5  C26  H17  single    0.970  0.020  1.090
 9E5  C1   H18  single    0.970  0.020  1.090
 9E5  C1   H19  single    0.970  0.020  1.090
 9E5  C1   H20  single    0.970  0.020  1.090

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
 9E5  H1   C4   C3   120.78  3.000
 9E5  H1   C4   C5   121.63  3.000
 9E5  C3   C4   C5   117.59  3.000
 9E5  C9   C5   C6   106.50  3.000
 9E5  C6   C5   C4   134.43  3.000
 9E5  C9   C5   C4   119.07  3.000
 9E5  C26  C6   C7   130.67  3.000
 9E5  C26  C6   C5   124.29  3.000
 9E5  C7   C6   C5   105.04  3.000
 9E5  O8   C7   C12  117.05  3.000
 9E5  C12  C7   C6   131.23  3.000
 9E5  O8   C7   C6   111.72  3.000
 9E5  O8   C9   C10  125.61  3.000
 9E5  O8   C9   C5   109.63  3.000
 9E5  C10  C9   C5   124.76  3.000
 9E5  C2   C10  C9   115.37  3.000
 9E5  C9   C10  C11  122.43  3.000
 9E5  C2   C10  C11  122.20  3.000
 9E5  O13  C12  N14  123.42  3.000
 9E5  O13  C12  C7   120.98  3.000
 9E5  N14  C12  C7   115.60  3.000
 9E5  H5   C3   C2   118.27  3.000
 9E5  H5   C3   C4   119.19  3.000
 9E5  C2   C3   C4   122.53  3.000
 9E5  H7   N25  H6   111.22  3.000
 9E5  H7   N25  S22  113.87  3.000
 9E5  H6   N25  S22  113.88  3.000
 9E5  C20  C19  C18  120.95  3.000
 9E5  C20  C19  S22  119.43  3.000
 9E5  C18  C19  S22  119.61  3.000
 9E5  H8   C18  C17  119.82  3.000
 9E5  H8   C18  C19  121.13  3.000
 9E5  C17  C18  C19  119.05  3.000
 9E5  H9   C17  C16  119.87  3.000
 9E5  H9   C17  C18  119.13  3.000
 9E5  C16  C17  C18  121.00  3.000
 9E5  H10  C20  C21  119.67  3.000
 9E5  H10  C20  C19  121.06  3.000
 9E5  C21  C20  C19  119.27  3.000
 9E5  H11  C21  C16  120.48  3.000
 9E5  H11  C21  C20  118.73  3.000
 9E5  C16  C21  C20  120.80  3.000
 9E5  C15  C16  C21  121.14  3.000
 9E5  C21  C16  C17  118.94  3.000
 9E5  C15  C16  C17  119.91  3.000
 9E5  H13  C15  H12  106.74  3.000
 9E5  H13  C15  N14  108.58  3.000
 9E5  H12  C15  N14  108.63  3.000
 9E5  H13  C15  C16  109.60  3.000
 9E5  H12  C15  C16  109.36  3.000
 9E5  N14  C15  C16  113.69  3.000
 9E5  H14  N14  C15  116.99  3.000
 9E5  H14  N14  C12  119.66  3.000
 9E5  C15  N14  C12  123.34  3.000
 9E5  H17  C26  H16  108.27  3.000
 9E5  H17  C26  H15  106.89  3.000
 9E5  H16  C26  H15  108.59  3.000
 9E5  H17  C26  C6   110.31  3.000
 9E5  H16  C26  C6   112.41  3.000
 9E5  H15  C26  C6   110.19  3.000
 9E5  C9   O8   C7   107.11  3.000
 9E5  C1   C2   C3   119.58  3.000
 9E5  C3   C2   C10  120.68  3.000
 9E5  C1   C2   C10  119.74  3.000
 9E5  H20  C1   H19  107.74  3.000
 9E5  H20  C1   H18  106.76  3.000
 9E5  H19  C1   H18  107.65  3.000
 9E5  H20  C1   C2   111.67  3.000
 9E5  H19  C1   C2   111.24  3.000
 9E5  H18  C1   C2   111.54  3.000
 9E5  H4   C11  H3   107.51  3.000
 9E5  H4   C11  H2   107.48  3.000
 9E5  H3   C11  H2   106.94  3.000
 9E5  H4   C11  C10  112.28  3.000
 9E5  H3   C11  C10  111.23  3.000
 9E5  H2   C11  C10  111.15  3.000
 9E5  C19  S22  N25  107.47  3.000
 9E5  N25  S22  O23  106.31  3.000
 9E5  C19  S22  O23  107.87  3.000
 9E5  O23  S22  O24  120.16  3.000
 9E5  N25  S22  O24  106.28  3.000
 9E5  C19  S22  O24  108.15  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
 9E5  CONST_01  C10  C2   C3   C4     0.00   0.0  0
 9E5  CONST_02  C10  C9   C5   C4     0.00   0.0  0
 9E5  CONST_03  O8   C9   C5   C4   180.00   0.0  0
 9E5  CONST_04  C7   C6   C5   C4   180.00   0.0  0
 9E5  CONST_05  C2   C10  C9   C5     0.00   0.0  0
 9E5  CONST_06  C7   O8   C9   C5     0.00   0.0  0
 9E5  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 9E5  CONST_08  O8   C7   C6   C5     0.00   0.0  0
 9E5  CONST_09  C10  C9   C5   C6   180.00   0.0  0
 9E5  CONST_10  O8   C9   C5   C6     0.00   0.0  0
 9E5  CONST_11  C3   C4   C5   C6   180.00   0.0  0
 9E5  CONST_12  C9   O8   C7   C6     0.00   0.0  0
 9E5  CONST_13  C10  C9   O8   C7   180.00   0.0  0
 9E5  CONST_14  C9   C5   C6   C7     0.00   0.0  0
 9E5  CONST_15  C3   C2   C10  C9     0.00   0.0  0
 9E5  CONST_16  C3   C4   C5   C9     0.00   0.0  0
 9E5  CONST_17  C16  C17  C18  C19    0.00   0.0  0
 9E5  CONST_18  C16  C21  C20  C19    0.00   0.0  0
 9E5  CONST_19  C21  C16  C17  C18    0.00   0.0  0
 9E5  CONST_20  C21  C20  C19  C18    0.00   0.0  0
 9E5  CONST_21  C20  C21  C16  C17    0.00   0.0  0
 9E5  CONST_22  C20  C19  C18  C17    0.00   0.0  0
 9E5  CONST_23  C2   C10  C9   O8   180.00   0.0  0
 9E5  CONST_24  C1   C2   C3   C4   180.00   0.0  0
 9E5  CONST_25  C26  C6   C5   C4     0.00   0.0  0
 9E5  CONST_26  C11  C10  C9   C5   180.00   0.0  0
 9E5  CONST_27  C12  C7   C6   C5   180.00   0.0  0
 9E5  CONST_28  C3   C2   C10  C11  180.00   0.0  0
 9E5  CONST_29  O8   C9   C10  C11    0.00   0.0  0
 9E5  CONST_30  C1   C2   C10  C9   180.00   0.0  0
 9E5  CONST_31  C12  C7   O8   C9   180.00   0.0  0
 9E5  CONST_32  C26  C6   C5   C9   180.00   0.0  0
 9E5  CONST_33  C17  C18  C19  S22  180.00   0.0  0
 9E5  CONST_34  C21  C20  C19  S22  180.00   0.0  0
 9E5  CONST_35  C15  C16  C17  C18  180.00   0.0  0
 9E5  CONST_36  C15  C16  C21  C20  180.00   0.0  0
 9E5  CONST_37  O8   C7   C6   C26  180.00   0.0  0
 9E5  CONST_38  H5   C3   C4   C5   180.00   0.0  0
 9E5  CONST_39  H1   C4   C5   C6     0.00   0.0  0
 9E5  CONST_40  H9   C17  C18  C19  180.00   0.0  0
 9E5  CONST_41  H11  C21  C20  C19  180.00   0.0  0
 9E5  CONST_42  H10  C20  C19  C18  180.00   0.0  0
 9E5  CONST_43  H8   C18  C19  C20  180.00   0.0  0
 9E5  CONST_44  C15  N14  C12  C7   180.00   0.0  0
 9E5  CONST_45  H14  N14  C12  C7     0.00   0.0  0
 9E5  CONST_46  O13  C12  N14  C15    0.00   0.0  0
 9E5  Var_01    N14  C12  C7   C6   176.38  30.0  2
 9E5  Var_02    C18  C19  S22  O24  -25.45  30.0  2
 9E5  Var_03    N14  C15  C16  C17  137.58  30.0  2
 9E5  Var_04    H15  C26  C6   C5    52.52  30.0  2
 9E5  Var_05    H2   C11  C10  C9   120.76  30.0  2
 9E5  Var_06    H18  C1   C2   C10   62.07  30.0  2
 9E5  Var_07    C16  C15  N14  C12  101.92  30.0  3
 9E5  Var_08    H6   N25  S22  C19  -65.59  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
 9E5  plan-1  C19  0.020
 9E5  plan-1  C18  0.020
 9E5  plan-1  C17  0.020
 9E5  plan-1  C20  0.020
 9E5  plan-1  C21  0.020
 9E5  plan-1  C16  0.020
 9E5  plan-1  C15  0.020
 9E5  plan-1  H8   0.020
 9E5  plan-1  H9   0.020
 9E5  plan-1  H10  0.020
 9E5  plan-1  H11  0.020
 9E5  plan-1  S22  0.020
 9E5  plan-2  C4   0.020
 9E5  plan-2  C5   0.020
 9E5  plan-2  C6   0.020
 9E5  plan-2  C7   0.020
 9E5  plan-2  C9   0.020
 9E5  plan-2  C10  0.020
 9E5  plan-2  C12  0.020
 9E5  plan-2  C3   0.020
 9E5  plan-2  C26  0.020
 9E5  plan-2  O8   0.020
 9E5  plan-2  C2   0.020
 9E5  plan-2  C1   0.020
 9E5  plan-2  H1   0.020
 9E5  plan-2  H5   0.020
 9E5  plan-2  C11  0.020
 9E5  plan-3  C7   0.020
 9E5  plan-3  C12  0.020
 9E5  plan-3  C15  0.020
 9E5  plan-3  N14  0.020
 9E5  plan-3  O13  0.020
 9E5  plan-3  H14  0.020

