# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:41:33 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1N[S](=O)(=O)c2ccccc2)C3=CCOCC3
#
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
 7XW  7XW  "N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide"
  ligand  42  24  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XW
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
 7XW  N1   N  NC1   0  -0.846   -9.8725  -30.8181  21.1514
 7XW  C4   C  CR16  0  -0.264   -8.7226  -30.0174  23.1717
 7XW  C5   C  CR6   0   0.227   -9.8612  -30.3333  22.4636
 7XW  C6   C  CR6   0  -0.210   -8.3677  -32.9837  21.8098
 7XW  C7   C  CR16  0  -0.222   -9.3898  -33.8384  22.2052
 7XW  C8   C  CR16  0  -0.241   -9.1426  -34.7524  23.2153
 7XW  C10  C  CR16  0  -0.240   -6.8763  -33.9546  23.4036
 7XW  C13  C  C1    0  -0.348   -6.4901  -30.0162  25.1432
 7XW  C15  C  CH2   0  -0.185   -6.4478  -28.2912  27.2581
 7XW  O2   O  OS    0  -0.633   -7.4936  -31.0315  20.3084
 7XW  S    S  S     0   1.374   -8.6973  -31.8122  20.5252
 7XW  O1   O  OS    0  -0.639   -9.3351  -32.4737  19.4020
 7XW  C11  C  CR16  0  -0.230   -7.1109  -33.0311  22.3942
 7XW  C9   C  CR16  0  -0.232   -7.8881  -34.8107  23.8127
 7XW  C1   C  CR6   0   0.495  -11.0995  -30.1335  23.1101
 7XW  O    O  O2    0  -0.479  -12.1884  -30.4181  22.3937
 7XW  C    C  CH3   0  -0.412  -13.4611  -30.1863  22.9807
 7XW  C3   C  CR6   0   0.017   -8.8140  -29.5678  24.4986
 7XW  C2   C  CR16  0  -0.128  -10.0879  -29.4057  25.0151
 7XW  N    N  N     0  -0.443  -11.1984  -29.6771  24.3289
 7XW  C12  C  C     0   0.079   -7.6056  -29.2985  25.2984
 7XW  C16  C  CH2   0  -0.522   -7.6377  -28.1914  26.3186
 7XW  O3   O  O2    0  -0.476   -5.2484  -28.4835  26.5430
 7XW  C14  C  CH2   0  -0.192   -5.2274  -29.7248  25.8884
 7XW  H1   H  HNC1  0   0.430  -10.7891  -31.0129  20.7648
 7XW  H2   H  HCR6  0   0.285   -7.7490  -30.0898  22.7061
 7XW  H3   H  HCR6  0   0.290  -10.3678  -33.7912  21.7429
 7XW  H4   H  HCR6  0   0.275   -9.9293  -35.4219  23.5355
 7XW  H5   H  HCR6  0   0.274   -5.9012  -34.0003  23.8693
 7XW  H6   H  H     0   0.254   -6.4555  -30.8636  24.4660
 7XW  H7   H  HCH2  0   0.239   -6.3353  -27.3736  27.8365
 7XW  H8   H  HCH2  0   0.206   -6.6097  -29.1128  27.9699
 7XW  H9   H  HCR6  0   0.291   -6.3239  -32.3599  22.0791
 7XW  H10  H  HCR6  0   0.274   -7.7017  -35.5272  24.6018
 7XW  H11  H  HCH3  0   0.251  -14.1907  -30.4626  22.2245
 7XW  H12  H  HCH3  0   0.233  -13.6106  -30.7989  23.8700
 7XW  H13  H  HCH3  0   0.233  -13.5945  -29.1373  23.2470
 7XW  H14  H  HCR6  0   0.259  -10.2423  -29.0603  26.0298
 7XW  H15  H  HCH2  0   0.253   -7.6558  -27.2217  25.8112
 7XW  H16  H  HCH2  0   0.249   -8.5497  -28.2358  26.9183
 7XW  H17  H  HCH2  0   0.215   -5.0255  -30.5437  26.5975
 7XW  H18  H  HCH2  0   0.243   -4.3844  -29.7067  25.1920

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
 7XW  O1   S    double    1.451  0.020  1.451
 7XW  O2   S    double    1.451  0.020  1.451
 7XW  S    N1   single    1.662  0.020  1.662
 7XW  S    C6   single    1.770  0.020  1.770
 7XW  N1   C5   single    1.399  0.020  1.399
 7XW  C6   C7   aromatic  1.390  0.020  1.390
 7XW  C6   C11  aromatic  1.387  0.020  1.387
 7XW  C7   C8   aromatic  1.384  0.020  1.384
 7XW  C11  C10  aromatic  1.388  0.020  1.388
 7XW  O    C    single    1.421  0.020  1.421
 7XW  O    C1   single    1.334  0.020  1.334
 7XW  C5   C1   aromatic  1.411  0.020  1.411
 7XW  C5   C4   aromatic  1.378  0.020  1.378
 7XW  C8   C9   aromatic  1.391  0.020  1.391
 7XW  C1   N    aromatic  1.305  0.020  1.305
 7XW  C4   C3   aromatic  1.404  0.020  1.404
 7XW  C10  C9   aromatic  1.387  0.020  1.387
 7XW  N    C2   aromatic  1.333  0.020  1.333
 7XW  C3   C2   aromatic  1.384  0.020  1.384
 7XW  C3   C12  single    1.474  0.020  1.474
 7XW  C13  C12  double    1.335  0.020  1.335
 7XW  C13  C14  single    1.495  0.020  1.495
 7XW  C12  C16  single    1.506  0.020  1.506
 7XW  C14  O3   single    1.403  0.020  1.403
 7XW  C16  C15  single    1.519  0.020  1.519
 7XW  O3   C15  single    1.410  0.020  1.410
 7XW  N1   H1   single    0.890  0.020  1.040
 7XW  C4   H2   single    0.930  0.020  1.080
 7XW  C7   H3   single    0.930  0.020  1.080
 7XW  C8   H4   single    0.930  0.020  1.080
 7XW  C10  H5   single    0.930  0.020  1.080
 7XW  C13  H6   single    0.930  0.020  1.080
 7XW  C15  H7   single    0.970  0.020  1.090
 7XW  C15  H8   single    0.970  0.020  1.090
 7XW  C11  H9   single    0.930  0.020  1.080
 7XW  C9   H10  single    0.930  0.020  1.080
 7XW  C    H11  single    0.970  0.020  1.090
 7XW  C    H12  single    0.970  0.020  1.090
 7XW  C    H13  single    0.970  0.020  1.090
 7XW  C2   H14  single    0.930  0.020  1.080
 7XW  C16  H15  single    0.970  0.020  1.090
 7XW  C16  H16  single    0.970  0.020  1.090
 7XW  C14  H17  single    0.970  0.020  1.090
 7XW  C14  H18  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
 7XW  H1   N1   S    112.38  3.000
 7XW  H1   N1   C5   115.57  3.000
 7XW  S    N1   C5   123.71  3.000
 7XW  H2   C4   C3   119.13  3.000
 7XW  H2   C4   C5   120.49  3.000
 7XW  C3   C4   C5   120.36  3.000
 7XW  C1   C5   C4   117.22  3.000
 7XW  C4   C5   N1   124.63  3.000
 7XW  C1   C5   N1   118.15  3.000
 7XW  C11  C6   S    119.83  3.000
 7XW  C11  C6   C7   121.71  3.000
 7XW  S    C6   C7   118.46  3.000
 7XW  H3   C7   C8   120.10  3.000
 7XW  H3   C7   C6   121.07  3.000
 7XW  C8   C7   C6   118.83  3.000
 7XW  H4   C8   C9   120.20  3.000
 7XW  H4   C8   C7   119.66  3.000
 7XW  C9   C8   C7   120.14  3.000
 7XW  H5   C10  C9   120.30  3.000
 7XW  H5   C10  C11  119.58  3.000
 7XW  C9   C10  C11  120.12  3.000
 7XW  H6   C13  C14  115.87  3.000
 7XW  H6   C13  C12  121.25  3.000
 7XW  C14  C13  C12  122.88  3.000
 7XW  H8   C15  H7   107.50  3.000
 7XW  H8   C15  O3   110.60  3.000
 7XW  H7   C15  O3   107.22  3.000
 7XW  H8   C15  C16  109.53  3.000
 7XW  H7   C15  C16  110.70  3.000
 7XW  O3   C15  C16  111.20  3.000
 7XW  O1   S    O2   119.62  3.000
 7XW  O2   S    C6   108.06  3.000
 7XW  O1   S    C6   110.00  3.000
 7XW  C6   S    N1   104.73  3.000
 7XW  O2   S    N1   108.73  3.000
 7XW  O1   S    N1   104.69  3.000
 7XW  H9   C11  C10  120.13  3.000
 7XW  H9   C11  C6   121.04  3.000
 7XW  C10  C11  C6   118.84  3.000
 7XW  H10  C9   C10  119.87  3.000
 7XW  H10  C9   C8   119.77  3.000
 7XW  C10  C9   C8   120.36  3.000
 7XW  N    C1   O    120.95  3.000
 7XW  N    C1   C5   122.94  3.000
 7XW  O    C1   C5   116.10  3.000
 7XW  C    O    C1   118.33  3.000
 7XW  H13  C    H12  108.94  3.000
 7XW  H13  C    H11  109.42  3.000
 7XW  H12  C    H11  109.44  3.000
 7XW  H13  C    O    111.56  3.000
 7XW  H12  C    O    111.60  3.000
 7XW  H11  C    O    105.81  3.000
 7XW  C12  C3   C2   122.05  3.000
 7XW  C12  C3   C4   121.20  3.000
 7XW  C2   C3   C4   116.75  3.000
 7XW  H14  C2   N    115.36  3.000
 7XW  H14  C2   C3   121.22  3.000
 7XW  N    C2   C3   123.41  3.000
 7XW  C2   N    C1   119.25  3.000
 7XW  C16  C12  C3   118.98  3.000
 7XW  C16  C12  C13  119.45  3.000
 7XW  C3   C12  C13  121.57  3.000
 7XW  H16  C16  H15  106.05  3.000
 7XW  H16  C16  C12  111.09  3.000
 7XW  H15  C16  C12  109.73  3.000
 7XW  H16  C16  C15  108.16  3.000
 7XW  H15  C16  C15  110.97  3.000
 7XW  C12  C16  C15  110.73  3.000
 7XW  C14  O3   C15  111.72  3.000
 7XW  H18  C14  H17  106.31  3.000
 7XW  H18  C14  O3   107.10  3.000
 7XW  H17  C14  O3   111.09  3.000
 7XW  H18  C14  C13  109.69  3.000
 7XW  H17  C14  C13  109.31  3.000
 7XW  O3   C14  C13  113.10  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
 7XW  CONST_01  N    C1   C5   C4      0.00   0.0  0
 7XW  CONST_02  N    C2   C3   C4      0.00   0.0  0
 7XW  CONST_03  C2   N    C1   C5      0.00   0.0  0
 7XW  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 7XW  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 7XW  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 7XW  CONST_07  C10  C11  C6   C7      0.00   0.0  0
 7XW  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 7XW  CONST_09  C11  C6   C7   C8      0.00   0.0  0
 7XW  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 7XW  CONST_11  C3   C4   C5   C1      0.00   0.0  0
 7XW  CONST_12  C3   C2   N    C1      0.00   0.0  0
 7XW  CONST_13  C12  C3   C4   C5    180.00   0.0  0
 7XW  CONST_14  C12  C3   C2   N     180.00   0.0  0
 7XW  CONST_15  N    C1   C5   N1    180.00   0.0  0
 7XW  CONST_16  C3   C4   C5   N1    180.00   0.0  0
 7XW  CONST_17  O    C1   C5   C4    180.00   0.0  0
 7XW  CONST_18  S    C6   C7   C8    180.00   0.0  0
 7XW  CONST_19  S    C6   C11  C10   180.00   0.0  0
 7XW  CONST_20  C2   N    C1   O     180.00   0.0  0
 7XW  CONST_21  H14  C2   C3   C4    180.00   0.0  0
 7XW  CONST_22  H4   C8   C7   C6    180.00   0.0  0
 7XW  CONST_23  H5   C10  C11  C6    180.00   0.0  0
 7XW  CONST_24  H9   C11  C6   C7    180.00   0.0  0
 7XW  CONST_25  H10  C9   C8   C7    180.00   0.0  0
 7XW  CONST_26  H5   C10  C9   C8    180.00   0.0  0
 7XW  CONST_27  H4   C8   C9   C10   180.00   0.0  0
 7XW  CONST_28  H3   C7   C6   C11   180.00   0.0  0
 7XW  CONST_29  H10  C9   C10  C11   180.00   0.0  0
 7XW  CONST_30  H3   C7   C8   C9    180.00   0.0  0
 7XW  CONST_31  H9   C11  C10  C9    180.00   0.0  0
 7XW  CONST_32  H2   C4   C5   C1    180.00   0.0  0
 7XW  CONST_33  H14  C2   N    C1    180.00   0.0  0
 7XW  CONST_34  H2   C4   C3   C2    180.00   0.0  0
 7XW  CONST_35  H2   C4   C3   C12     0.00   0.0  0
 7XW  CONST_36  H14  C2   C3   C12     0.00   0.0  0
 7XW  CONST_39  H1   N1   C5   C4    180.00   0.0  0
 7XW  CONST_40  H1   N1   C5   C1      0.00   0.0  0
 7XW  Var_01    C13  C12  C3   C4    -33.53  30.0  2
 7XW  Var_02    C16  C12  C3   C4    146.80  30.0  2
 7XW  Var_03    C2   C3   C12  C13   145.80  30.0  2
 7XW  Var_04    C15  C16  C12  C13   -13.60  30.0  1
 7XW  Var_05    C15  O3   C14  C13    46.85  30.0  1
 7XW  Var_06    C3   C12  C16  C15   166.08  30.0  1
 7XW  Var_07    C14  C13  C12  C3    176.82  30.0  1
 7XW  Var_08    C16  C12  C3   C2    -33.87  30.0  2
 7XW  Var_09    O3   C14  C13  C12   -12.24  30.0  1
 7XW  Var_10    O3   C15  C16  C12    47.41  30.0  1
 7XW  Var_11    C14  C13  C12  C16    -3.51  30.0  1
 7XW  Var_12    C14  O3   C15  C16   -65.99  30.0  1
 7XW  Var_13    H15  C16  C12  C13   109.24  30.0  1
 7XW  Var_14    H16  C16  C12  C13  -133.81  30.0  1
 7XW  Var_15    H17  C14  O3   C15   -76.50  30.0  1
 7XW  Var_16    H18  C14  O3   C15   167.81  30.0  1
 7XW  Var_17    H6   C13  C12  C3     -3.90  30.0  1
 7XW  Var_18    H15  C16  C12  C3    -71.09  30.0  1
 7XW  Var_19    H16  C16  C12  C3     45.86  30.0  1
 7XW  Var_20    H17  C14  C13  C12   112.09  30.0  1
 7XW  Var_21    H18  C14  C13  C12  -131.71  30.0  1
 7XW  Var_22    H7   C15  C16  C12   166.49  30.0  1
 7XW  Var_23    H8   C15  C16  C12   -75.15  30.0  1
 7XW  Var_24    H6   C13  C12  C16   175.76  30.0  1
 7XW  Var_25    H6   C13  C14  O3    168.45  30.0  1
 7XW  Var_26    H15  C16  C15  O3    -74.71  30.0  1
 7XW  Var_27    H16  C16  C15  O3    169.35  30.0  1
 7XW  Var_28    H7   C15  O3   C14   172.87  30.0  1
 7XW  Var_29    H8   C15  O3   C14    55.94  30.0  1
 7XW  Var_30    C7   C6   S    N1     63.41  30.0  2
 7XW  Var_31    C11  C6   S    N1   -116.63  30.0  2
 7XW  Var_32    C6   S    N1   C5     42.39  30.0  2
 7XW  Var_33    C    O    C1   C5   -177.66  30.0  2
 7XW  Var_34    O1   S    C6   C7    -48.60  30.0  2
 7XW  Var_35    O2   S    C6   C7    179.19  30.0  2
 7XW  Var_36    C11  C6   S    O2     -0.85  30.0  2
 7XW  Var_37    C11  C6   S    O1    131.37  30.0  2
 7XW  Var_38    N    C1   O    C       1.27  30.0  2
 7XW  Var_39    O1   S    N1   C5    158.14  30.0  2
 7XW  Var_40    O2   S    N1   C5    -72.93  30.0  2
 7XW  Var_41    H1   N1   S    C6   -104.32  30.0  3
 7XW  Var_42    H11  C    O    C1    178.78  30.0  3
 7XW  Var_43    H12  C    O    C1    -62.26  30.0  3
 7XW  Var_44    H13  C    O    C1     59.87  30.0  3
 7XW  Var_45    H1   N1   S    O2    140.36  30.0  3
 7XW  Var_46    H1   N1   S    O1     11.42  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
 7XW  plan-1  N1   0.020
 7XW  plan-1  C4   0.020
 7XW  plan-1  C5   0.020
 7XW  plan-1  C1   0.020
 7XW  plan-1  O    0.020
 7XW  plan-1  C3   0.020
 7XW  plan-1  C2   0.020
 7XW  plan-1  N    0.020
 7XW  plan-1  C12  0.020
 7XW  plan-1  H2   0.020
 7XW  plan-1  H14  0.020
 7XW  plan-2  C6   0.020
 7XW  plan-2  C7   0.020
 7XW  plan-2  C8   0.020
 7XW  plan-2  C10  0.020
 7XW  plan-2  S    0.020
 7XW  plan-2  C11  0.020
 7XW  plan-2  C9   0.020
 7XW  plan-2  H3   0.020
 7XW  plan-2  H4   0.020
 7XW  plan-2  H5   0.020
 7XW  plan-2  H9   0.020
 7XW  plan-2  H10  0.020
 7XW  plan-3  N1   0.020
 7XW  plan-3  C5   0.020
 7XW  plan-3  S    0.020
 7XW  plan-3  H1   0.020

