# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:08:04 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: ~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
#
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
 FF5  FF5  ~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide  ligand  53  29  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FF5
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
 FF5  C1   C  CR16  0  -0.207  -6.0390  -0.8844   0.6593
 FF5  C2   C  CR16  0  -0.222  -6.9750   0.7482  -0.8432
 FF5  C3   C  CR16  0  -0.342  -5.7364   1.3491  -0.9432
 FF5  C4   C  CR6   0   0.402  -4.6293   0.8422  -0.2533
 FF5  C5   C  CR16  0  -0.302  -4.7978  -0.2852   0.5609
 FF5  C9   C  C     0   0.723  -2.1637   1.0711  -0.1183
 FF5  C11  C  CR6   0   0.326   0.1715   1.8080  -0.2118
 FF5  C12  C  CR16  0  -0.274   0.8223   0.6465  -0.6066
 FF5  C13  C  CR16  0  -0.382   2.1945   0.5082  -0.4371
 FF5  C14  C  CR6   0   0.379   2.9442   1.5448   0.1120
 FF5  C15  C  CR16  0  -0.343   2.2940   2.7190   0.4929
 FF5  C16  C  CR16  0  -0.300   0.9260   2.8413   0.3417
 FF5  C20  C  CH2   0  -0.232   8.7510  -0.4775   0.1710
 FF5  O21  O  O     0  -0.514  11.4934  -0.8800   0.5157
 FF5  O6   O  OS    0  -0.670  -8.5000  -2.6166   0.1576
 FF5  O7   O  OS    0  -0.655  -9.5511  -0.6454  -0.9618
 FF5  N10  N  NC2   0  -0.887  -9.1652  -0.7145   1.6030
 FF5  C    C  CR6   0  -0.235  -7.1245  -0.3744  -0.0411
 FF5  N4   N  NH1   0  -0.787  -3.4330   1.5217  -0.4059
 FF5  O9   O  O     0  -0.491  -1.9224  -0.0361   0.3244
 FF5  N9   N  NH1   0  -0.782  -1.2083   2.0010  -0.4004
 FF5  O14  O  O2    0  -0.477   4.2778   1.5056   0.3036
 FF5  C17  C  CH2   0  -0.169   4.9865   0.3339  -0.0634
 FF5  C18  C  CH2   0  -0.459   6.4525   0.5471   0.2490
 FF5  C19  C  CH2   0  -0.486   7.2753  -0.6770  -0.1316
 FF5  N20  N  NH1   0  -0.633   9.5085  -1.6511  -0.2090
 FF5  C21  C  C     0   0.521  10.8297  -1.7638  -0.0138
 FF5  C22  C  CH3   0  -0.777  11.4507  -3.0557  -0.4848
 FF5  H1   H  HCR6  0   0.285  -6.1486  -1.7527   1.2955
 FF5  H2   H  HCR6  0   0.285  -7.8088   1.1562  -1.3973
 FF5  H3   H  HCR6  0   0.283  -5.6223   2.2211  -1.5750
 FF5  H4   H  HCR6  0   0.290  -3.9755  -0.6965   1.1214
 FF5  H5   H  HCR6  0   0.268   0.2747  -0.1645  -1.0644
 FF5  H6   H  HCR6  0   0.281   2.6579  -0.4140  -0.7596
 FF5  H7   H  HCR6  0   0.264   2.8647   3.5345   0.9190
 FF5  H8   H  HCR6  0   0.270   0.4377   3.7549   0.6583
 FF5  H9   H  HCH2  0   0.232   9.1234   0.4003  -0.3658
 FF5  H10  H  HCH2  0   0.233   8.8859  -0.2765   1.2373
 FF5  H11  H  HNC2  0   0.413  -9.4209   0.2668   1.6483
 FF5  H12  H  HNC2  0   0.417  -9.9363  -1.2878   1.9338
 FF5  H13  H  HNH1  0   0.417  -3.5034   2.3948  -0.9080
 FF5  H14  H  HNH1  0   0.411  -1.5018   2.9486  -0.5817
 FF5  H15  H  HCH2  0   0.222   4.6045  -0.5329   0.4891
 FF5  H16  H  HCH2  0   0.221   4.8558   0.1263  -1.1320
 FF5  H17  H  HCH2  0   0.237   6.8193   1.4220  -0.2953
 FF5  H18  H  HCH2  0   0.237   6.5729   0.7577   1.3154
 FF5  H19  H  HCH2  0   0.237   7.1483  -0.8894  -1.1979
 FF5  H20  H  HCH2  0   0.238   6.9075  -1.5538   0.4104
 FF5  H21  H  HNH1  0   0.401   9.0192  -2.4041  -0.6640
 FF5  H22  H  HCH3  0   0.265  11.8991  -3.5734   0.3632
 FF5  H23  H  HCH3  0   0.247  10.7434  -3.7300  -0.9640
 FF5  H24  H  HCH3  0   0.264  12.2516  -2.8377  -1.1909
 FF5  S8   S  S     0   1.358  -8.6872  -1.1738   0.0868

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
 FF5  O21  C21  double    1.226  0.020  1.226
 FF5  C21  C22  single    1.509  0.020  1.509
 FF5  C21  N20  single    1.340  0.020  1.340
 FF5  C20  N20  single    1.448  0.020  1.448
 FF5  C20  C19  single    1.520  0.020  1.520
 FF5  C18  C19  single    1.523  0.020  1.523
 FF5  C18  C17  single    1.514  0.020  1.514
 FF5  O14  C17  single    1.418  0.020  1.418
 FF5  O14  C14  single    1.348  0.020  1.348
 FF5  C14  C15  aromatic  1.395  0.020  1.395
 FF5  C14  C13  aromatic  1.392  0.020  1.392
 FF5  C15  C16  aromatic  1.382  0.020  1.382
 FF5  C13  C12  aromatic  1.389  0.020  1.389
 FF5  C16  C11  aromatic  1.394  0.020  1.394
 FF5  C12  C11  aromatic  1.389  0.020  1.389
 FF5  C11  N9   single    1.406  0.020  1.406
 FF5  N9   C9   single    1.363  0.020  1.363
 FF5  O9   C9   double    1.217  0.020  1.217
 FF5  C9   N4   single    1.377  0.020  1.377
 FF5  N4   C4   single    1.384  0.020  1.384
 FF5  C4   C3   aromatic  1.400  0.020  1.400
 FF5  C4   C5   aromatic  1.401  0.020  1.401
 FF5  C3   C2   aromatic  1.380  0.020  1.380
 FF5  C5   C1   aromatic  1.382  0.020  1.382
 FF5  C2   C    aromatic  1.388  0.020  1.388
 FF5  C1   C    aromatic  1.389  0.020  1.389
 FF5  C    S8   single    1.760  0.020  1.760
 FF5  O7   S8   double    1.458  0.020  1.458
 FF5  N10  S8   single    1.655  0.020  1.655
 FF5  S8   O6   double    1.457  0.020  1.457
 FF5  C1   H1   single    0.930  0.020  1.080
 FF5  C2   H2   single    0.930  0.020  1.080
 FF5  C3   H3   single    0.930  0.020  1.080
 FF5  C5   H4   single    0.930  0.020  1.080
 FF5  C12  H5   single    0.930  0.020  1.080
 FF5  C13  H6   single    0.930  0.020  1.080
 FF5  C15  H7   single    0.930  0.020  1.080
 FF5  C16  H8   single    0.930  0.020  1.080
 FF5  C20  H9   single    0.970  0.020  1.090
 FF5  C20  H10  single    0.970  0.020  1.090
 FF5  N10  H11  single    0.890  0.020  1.040
 FF5  N10  H12  single    0.890  0.020  1.040
 FF5  N4   H13  single    0.860  0.020  1.020
 FF5  N9   H14  single    0.860  0.020  1.020
 FF5  C17  H15  single    0.970  0.020  1.090
 FF5  C17  H16  single    0.970  0.020  1.090
 FF5  C18  H17  single    0.970  0.020  1.090
 FF5  C18  H18  single    0.970  0.020  1.090
 FF5  C19  H19  single    0.970  0.020  1.090
 FF5  C19  H20  single    0.970  0.020  1.090
 FF5  N20  H21  single    0.860  0.020  1.020
 FF5  C22  H22  single    0.970  0.020  1.090
 FF5  C22  H23  single    0.970  0.020  1.090
 FF5  C22  H24  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
 FF5  H1   C1   C    120.79  3.000
 FF5  H1   C1   C5   118.74  3.000
 FF5  C    C1   C5   120.46  3.000
 FF5  H2   C2   C    121.23  3.000
 FF5  H2   C2   C3   119.38  3.000
 FF5  C    C2   C3   119.39  3.000
 FF5  H3   C3   C4   119.73  3.000
 FF5  H3   C3   C2   119.17  3.000
 FF5  C4   C3   C2   121.10  3.000
 FF5  N4   C4   C5   124.27  3.000
 FF5  C5   C4   C3   118.87  3.000
 FF5  N4   C4   C3   116.84  3.000
 FF5  H4   C5   C4   121.20  3.000
 FF5  H4   C5   C1   118.90  3.000
 FF5  C4   C5   C1   119.90  3.000
 FF5  N9   C9   O9   123.87  3.000
 FF5  O9   C9   N4   123.82  3.000
 FF5  N9   C9   N4   112.31  3.000
 FF5  N9   C11  C16  118.86  3.000
 FF5  N9   C11  C12  122.45  3.000
 FF5  C16  C11  C12  118.63  3.000
 FF5  H5   C12  C13  118.52  3.000
 FF5  H5   C12  C11  120.72  3.000
 FF5  C13  C12  C11  120.76  3.000
 FF5  H6   C13  C14  121.46  3.000
 FF5  H6   C13  C12  118.15  3.000
 FF5  C14  C13  C12  120.39  3.000
 FF5  O14  C14  C15  116.54  3.000
 FF5  C15  C14  C13  118.90  3.000
 FF5  O14  C14  C13  124.56  3.000
 FF5  H7   C15  C16  119.89  3.000
 FF5  H7   C15  C14  119.71  3.000
 FF5  C16  C15  C14  120.40  3.000
 FF5  H8   C16  C15  119.28  3.000
 FF5  H8   C16  C11  119.82  3.000
 FF5  C15  C16  C11  120.91  3.000
 FF5  H10  C20  H9   106.79  3.000
 FF5  H10  C20  N20  109.91  3.000
 FF5  H9   C20  N20  110.09  3.000
 FF5  H10  C20  C19  109.76  3.000
 FF5  H9   C20  C19  109.76  3.000
 FF5  N20  C20  C19  110.45  3.000
 FF5  H12  N10  H11  109.86  3.000
 FF5  H12  N10  S8   111.15  3.000
 FF5  H11  N10  S8   112.46  3.000
 FF5  S8   C    C2   120.34  3.000
 FF5  S8   C    C1   119.38  3.000
 FF5  C2   C    C1   120.28  3.000
 FF5  H13  N4   C9   116.82  3.000
 FF5  H13  N4   C4   114.77  3.000
 FF5  C9   N4   C4   127.79  3.000
 FF5  H14  N9   C11  116.02  3.000
 FF5  H14  N9   C9   118.32  3.000
 FF5  C11  N9   C9   124.51  3.000
 FF5  C17  O14  C14  118.80  3.000
 FF5  H16  C17  H15  107.45  3.000
 FF5  H16  C17  C18  110.07  3.000
 FF5  H15  C17  C18  110.16  3.000
 FF5  H16  C17  O14  110.44  3.000
 FF5  H15  C17  O14  110.41  3.000
 FF5  C18  C17  O14  108.32  3.000
 FF5  H18  C18  H17  107.12  3.000
 FF5  H18  C18  C19  109.81  3.000
 FF5  H17  C18  C19  109.72  3.000
 FF5  H18  C18  C17  109.56  3.000
 FF5  H17  C18  C17  109.55  3.000
 FF5  C19  C18  C17  110.99  3.000
 FF5  H20  C19  H19  106.73  3.000
 FF5  H20  C19  C18  109.79  3.000
 FF5  H19  C19  C18  109.68  3.000
 FF5  H20  C19  C20  109.44  3.000
 FF5  H19  C19  C20  109.40  3.000
 FF5  C18  C19  C20  111.67  3.000
 FF5  H21  N20  C21  118.82  3.000
 FF5  H21  N20  C20  118.09  3.000
 FF5  C21  N20  C20  123.08  3.000
 FF5  C22  C21  N20  115.61  3.000
 FF5  N20  C21  O21  122.42  3.000
 FF5  C22  C21  O21  121.97  3.000
 FF5  H24  C22  H23  108.43  3.000
 FF5  H24  C22  H22  107.27  3.000
 FF5  H23  C22  H22  108.40  3.000
 FF5  H24  C22  C21  109.49  3.000
 FF5  H23  C22  C21  113.61  3.000
 FF5  H22  C22  C21  109.46  3.000
 FF5  C    S8   N10  101.36  3.000
 FF5  N10  S8   O7   112.78  3.000
 FF5  C    S8   O7   108.02  3.000
 FF5  N10  S8   O6   105.52  3.000
 FF5  O7   S8   O6   118.05  3.000
 FF5  C    S8   O6   109.84  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
 FF5  CONST_01  C3   C4   C5   C1      0.00   0.0  0
 FF5  CONST_02  C3   C2   C    C1      0.00   0.0  0
 FF5  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FF5  CONST_04  C5   C1   C    C2      0.00   0.0  0
 FF5  CONST_05  C    C2   C3   C4      0.00   0.0  0
 FF5  CONST_06  C    C1   C5   C4      0.00   0.0  0
 FF5  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 FF5  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 FF5  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 FF5  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 FF5  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 FF5  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 FF5  CONST_13  N4   C4   C5   C1    180.00   0.0  0
 FF5  CONST_14  N4   C4   C3   C2    180.00   0.0  0
 FF5  CONST_15  S8   C    C2   C3    180.00   0.0  0
 FF5  CONST_16  S8   C    C1   C5    180.00   0.0  0
 FF5  CONST_17  O14  C14  C13  C12   180.00   0.0  0
 FF5  CONST_18  N9   C11  C12  C13   180.00   0.0  0
 FF5  CONST_19  N9   C11  C16  C15   180.00   0.0  0
 FF5  CONST_20  O14  C14  C15  C16   180.00   0.0  0
 FF5  CONST_21  H2   C2   C    C1    180.00   0.0  0
 FF5  CONST_22  H1   C1   C    C2    180.00   0.0  0
 FF5  CONST_23  H4   C5   C4   C3    180.00   0.0  0
 FF5  CONST_24  H3   C3   C4   C5    180.00   0.0  0
 FF5  CONST_25  H7   C15  C16  C11   180.00   0.0  0
 FF5  CONST_26  H6   C13  C12  C11   180.00   0.0  0
 FF5  CONST_27  H8   C16  C11  C12   180.00   0.0  0
 FF5  CONST_28  H5   C12  C13  C14   180.00   0.0  0
 FF5  CONST_33  H13  N4   C4   C3      0.00   0.0  0
 FF5  CONST_35  O9   C9   N4   C4      0.00   0.0  0
 FF5  CONST_36  O9   C9   N9   C11     0.00   0.0  0
 FF5  CONST_37  N9   C9   N4   C4    180.00   0.0  0
 FF5  CONST_38  N4   C9   N9   C11   180.00   0.0  0
 FF5  CONST_39  O21  C21  N20  C20     0.00   0.0  0
 FF5  CONST_40  C22  C21  N20  C20   180.00   0.0  0
 FF5  CONST_41  H21  N20  C21  O21   180.00   0.0  0
 FF5  Var_01    O7   S8   C    C1   -166.96  30.0  2
 FF5  Var_02    C18  C17  O14  C14   179.90  30.0  3
 FF5  Var_03    H11  N10  S8   C      71.50  30.0  3
 FF5  Var_04    C17  C18  C19  C20   179.79  30.0  2
 FF5  Var_05    C19  C18  C17  O14  -179.63  30.0  2
 FF5  Var_06    N20  C20  C19  C18  -179.60  30.0  1
 FF5  Var_07    C21  N20  C20  C19  -177.83  30.0  3
 FF5  Var_08    H22  C22  C21  O21    60.60  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
 FF5  plan-1  C1   0.020
 FF5  plan-1  C2   0.020
 FF5  plan-1  C3   0.020
 FF5  plan-1  C4   0.020
 FF5  plan-1  C5   0.020
 FF5  plan-1  C    0.020
 FF5  plan-1  N4   0.020
 FF5  plan-1  H1   0.020
 FF5  plan-1  H2   0.020
 FF5  plan-1  H3   0.020
 FF5  plan-1  H4   0.020
 FF5  plan-1  S8   0.020
 FF5  plan-2  C11  0.020
 FF5  plan-2  C12  0.020
 FF5  plan-2  C13  0.020
 FF5  plan-2  C14  0.020
 FF5  plan-2  C15  0.020
 FF5  plan-2  C16  0.020
 FF5  plan-2  N9   0.020
 FF5  plan-2  O14  0.020
 FF5  plan-2  H5   0.020
 FF5  plan-2  H6   0.020
 FF5  plan-2  H7   0.020
 FF5  plan-2  H8   0.020
 FF5  plan-3  C4   0.020
 FF5  plan-3  C9   0.020
 FF5  plan-3  C11  0.020
 FF5  plan-3  N4   0.020
 FF5  plan-3  O9   0.020
 FF5  plan-3  N9   0.020
 FF5  plan-3  H13  0.020
 FF5  plan-3  H14  0.020
 FF5  plan-4  C20  0.020
 FF5  plan-4  O21  0.020
 FF5  plan-4  N20  0.020
 FF5  plan-4  C21  0.020
 FF5  plan-4  C22  0.020
 FF5  plan-4  H21  0.020

