# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 01:59:09 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
#
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
 6FT  6FT  '5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid'  ligand  43  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6FT
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
 6FT  O01  O  O      0  -0.517  -6.2044  -0.2749  -2.2293
 6FT  C02  C  C      0   0.327  -5.5157  -0.0142  -1.2285
 6FT  C03  C  C      0  -0.388  -5.4147  -0.7430   0.0030
 6FT  C04  C  C      0   0.408  -6.1515  -2.0430   0.2888
 6FT  O05  O  O      0  -0.602  -6.0840  -2.4653   1.4622
 6FT  O06  O  OC    -1  -0.584  -6.7444  -2.5853  -0.6588
 6FT  C07  C  C1     0   0.030  -4.6013  -0.2529   0.9951
 6FT  N08  N  NT     0  -0.426  -3.8777   0.8671   0.8839
 6FT  C09  C  CH2    0  -0.439  -2.9705   1.2901   1.9483
 6FT  C10  C  C      0   0.129  -1.5303   1.0707   1.5713
 6FT  C11  C  C1     0  -0.271  -1.0366  -0.2183   1.3870
 6FT  C12  C  C1     0  -0.288   0.2826  -0.4223   1.0246
 6FT  C13  C  C      0   0.077   1.1466   0.6585   0.8324
 6FT  C14  C  CR6    0   0.102   2.5531   0.4400   0.4453
 6FT  C15  C  CR16   0  -0.300   3.2800  -0.6299   0.9764
 6FT  C16  C  CR16   0  -0.197   4.5997  -0.8365   0.6235
 6FT  C17  C  CR6    0  -0.221   5.2045   0.0311  -0.2782
 6FT  S18  S  S      0   1.361   6.9038  -0.2200  -0.6977
 6FT  O19  O  OS     0  -0.667   7.6667  -0.4899   0.5127
 6FT  N20  N  NC2    0  -0.886   6.8219  -1.6559  -1.5083
 6FT  O21  O  OS     0  -0.652   7.3256   0.8888  -1.5433
 6FT  C22  C  CR16   0  -0.221   4.5073   1.0987  -0.8205
 6FT  C23  C  CR16   0  -0.297   3.1851   1.2965  -0.4552
 6FT  C24  C  C1     0  -0.289   0.6488   1.9466   1.0173
 6FT  C25  C  C1     0  -0.293  -0.6741   2.1480   1.3834
 6FT  C26  C  C1     0  -0.082  -3.9222   1.6021  -0.2681
 6FT  C27  C  C      0   0.167  -4.7079   1.2021  -1.2919
 6FT  O28  O  OH1    0  -0.635  -4.7937   1.9039  -2.4303
 6FT  H2   H  H      0   0.301  -4.5217  -0.7814   1.9346
 6FT  H3   H  HCH2   0   0.297  -3.1542   2.3426   2.1653
 6FT  H4   H  HCH2   0   0.297  -3.2323   0.7271   2.8436
 6FT  H5   H  H      0   0.260  -1.6866  -1.0748   1.5217
 6FT  H6   H  H      0   0.262   0.6370  -1.4334   0.8704
 6FT  H7   H  HCR6   0   0.272   2.8180  -1.2964   1.6930
 6FT  H8   H  HCR6   0   0.287   5.1466  -1.6665   1.0508
 6FT  H9   H  HNC2   0   0.416   6.4277  -1.5595  -2.4386
 6FT  H10  H  HNC2   0   0.420   7.7305  -2.1081  -1.5567
 6FT  H11  H  HCR6   0   0.285   4.9766   1.7696  -1.5263
 6FT  H12  H  HCR6   0   0.270   2.6382   2.1193  -0.8962
 6FT  H13  H  H      0   0.262   1.2991   2.8036   0.8961
 6FT  H14  H  H      0   0.263  -1.0375   3.1580   1.5302
 6FT  H15  H  H      0   0.304  -3.3162   2.4968  -0.3055
 6FT  H16  H  HOH1   0   0.458  -5.4209   1.4055  -2.9854

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
 6FT  O19  S18  double    1.456  0.020  1.456
 6FT  O21  S18  double    1.457  0.020  1.457
 6FT  S18  N20  single    1.651  0.020  1.651
 6FT  S18  C17  single    1.768  0.020  1.768
 6FT  C16  C17  aromatic  1.390  0.020  1.390
 6FT  C16  C15  aromatic  1.382  0.020  1.382
 6FT  C17  C22  aromatic  1.386  0.020  1.386
 6FT  O01  C02  double    1.243  0.020  1.243
 6FT  C15  C14  aromatic  1.398  0.020  1.398
 6FT  O28  C27  single    1.340  0.020  1.340
 6FT  O05  C04  deloc     1.249  0.020  1.249
 6FT  C22  C23  aromatic  1.386  0.020  1.386
 6FT  C02  C27  single    1.461  0.020  1.461
 6FT  C02  C03  single    1.435  0.020  1.435
 6FT  C27  C26  double    1.351  0.020  1.351
 6FT  C12  C11  aromatic  1.383  0.020  1.383
 6FT  C12  C13  aromatic  1.397  0.020  1.397
 6FT  C14  C23  aromatic  1.394  0.020  1.394
 6FT  C14  C13  single    1.475  0.020  1.475
 6FT  C04  C03  single    1.521  0.020  1.521
 6FT  C04  O06  deloc     1.242  0.020  1.242
 6FT  C03  C07  double    1.373  0.020  1.373
 6FT  C11  C10  aromatic  1.392  0.020  1.392
 6FT  C13  C24  aromatic  1.393  0.020  1.393
 6FT  C26  N08  single    1.367  0.020  1.367
 6FT  C07  N08  single    1.338  0.020  1.338
 6FT  N08  C09  single    1.461  0.020  1.461
 6FT  C10  C09  single    1.505  0.020  1.505
 6FT  C10  C25  aromatic  1.389  0.020  1.389
 6FT  C24  C25  aromatic  1.387  0.020  1.387
 6FT  C07  H2   single    0.930  0.020  1.080
 6FT  C09  H3   single    0.970  0.020  1.090
 6FT  C09  H4   single    0.970  0.020  1.090
 6FT  C11  H5   single    0.930  0.020  1.080
 6FT  C12  H6   single    0.930  0.020  1.080
 6FT  C15  H7   single    0.930  0.020  1.080
 6FT  C16  H8   single    0.930  0.020  1.080
 6FT  N20  H9   single    0.890  0.020  1.040
 6FT  N20  H10  single    0.890  0.020  1.040
 6FT  C22  H11  single    0.930  0.020  1.080
 6FT  C23  H12  single    0.930  0.020  1.080
 6FT  C24  H13  single    0.930  0.020  1.080
 6FT  C25  H14  single    0.930  0.020  1.080
 6FT  C26  H15  single    0.930  0.020  1.080
 6FT  O28  H16  single    0.850  0.020  0.980

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
 6FT  C27  C02  C03  114.91  3.000
 6FT  C03  C02  O01  128.60  3.000
 6FT  C27  C02  O01  116.49  3.000
 6FT  C07  C03  C04  117.14  3.000
 6FT  C07  C03  C02  118.72  3.000
 6FT  C04  C03  C02  124.15  3.000
 6FT  O06  C04  O05  126.50  3.000
 6FT  O06  C04  C03  117.44  3.000
 6FT  O05  C04  C03  116.06  3.000
 6FT  H2   C07  N08  116.21  3.000
 6FT  H2   C07  C03  119.80  3.000
 6FT  N08  C07  C03  123.99  3.000
 6FT  C26  N08  C09  118.58  3.000
 6FT  C09  N08  C07  121.17  3.000
 6FT  C26  N08  C07  120.16  3.000
 6FT  H4   C09  H3   107.14  3.000
 6FT  H4   C09  C10  111.13  3.000
 6FT  H3   C09  C10  110.61  3.000
 6FT  H4   C09  N08  107.44  3.000
 6FT  H3   C09  N08  108.65  3.000
 6FT  C10  C09  N08  111.69  3.000
 6FT  C25  C10  C11  118.79  3.000
 6FT  C25  C10  C09  120.71  3.000
 6FT  C11  C10  C09  120.49  3.000
 6FT  H5   C11  C12  119.21  3.000
 6FT  H5   C11  C10  120.17  3.000
 6FT  C12  C11  C10  120.62  3.000
 6FT  H6   C12  C13  120.04  3.000
 6FT  H6   C12  C11  119.17  3.000
 6FT  C13  C12  C11  120.78  3.000
 6FT  C24  C13  C14  120.83  3.000
 6FT  C24  C13  C12  118.43  3.000
 6FT  C14  C13  C12  120.74  3.000
 6FT  C23  C14  C15  118.67  3.000
 6FT  C23  C14  C13  120.71  3.000
 6FT  C15  C14  C13  120.62  3.000
 6FT  H7   C15  C16  119.00  3.000
 6FT  H7   C15  C14  120.06  3.000
 6FT  C16  C15  C14  120.93  3.000
 6FT  H8   C16  C17  121.01  3.000
 6FT  H8   C16  C15  119.78  3.000
 6FT  C17  C16  C15  119.21  3.000
 6FT  C22  C17  S18  120.01  3.000
 6FT  C22  C17  C16  121.06  3.000
 6FT  S18  C17  C16  118.91  3.000
 6FT  O21  S18  N20  113.03  3.000
 6FT  N20  S18  O19  105.84  3.000
 6FT  O21  S18  O19  118.16  3.000
 6FT  N20  S18  C17  101.09  3.000
 6FT  O21  S18  C17  107.93  3.000
 6FT  O19  S18  C17  109.43  3.000
 6FT  H10  N20  H9   110.24  3.000
 6FT  H10  N20  S18  111.48  3.000
 6FT  H9   N20  S18  112.75  3.000
 6FT  H11  C22  C23  119.84  3.000
 6FT  H11  C22  C17  121.02  3.000
 6FT  C23  C22  C17  119.14  3.000
 6FT  H12  C23  C22  118.91  3.000
 6FT  H12  C23  C14  120.09  3.000
 6FT  C22  C23  C14  120.99  3.000
 6FT  H13  C24  C25  119.18  3.000
 6FT  H13  C24  C13  120.15  3.000
 6FT  C25  C24  C13  120.66  3.000
 6FT  H14  C25  C24  119.40  3.000
 6FT  H14  C25  C10  119.87  3.000
 6FT  C24  C25  C10  120.72  3.000
 6FT  H15  C26  C27  123.01  3.000
 6FT  H15  C26  N08  117.11  3.000
 6FT  C27  C26  N08  119.88  3.000
 6FT  O28  C27  C26  121.73  3.000
 6FT  C26  C27  C02  122.34  3.000
 6FT  O28  C27  C02  115.93  3.000
 6FT  H16  O28  C27  104.91  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
 6FT  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 6FT  CONST_02  C13  C24  C25  C10     0.00   0.0  0
 6FT  CONST_03  C14  C13  C12  C11   180.00   0.0  0
 6FT  CONST_04  C24  C13  C12  C11     0.00   0.0  0
 6FT  CONST_05  C24  C25  C10  C11     0.00   0.0  0
 6FT  CONST_06  C25  C10  C11  C12     0.00   0.0  0
 6FT  CONST_09  C25  C24  C13  C12     0.00   0.0  0
 6FT  CONST_10  C16  C15  C14  C13   180.00   0.0  0
 6FT  CONST_11  C22  C23  C14  C13   180.00   0.0  0
 6FT  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 6FT  CONST_13  C17  C22  C23  C14     0.00   0.0  0
 6FT  CONST_14  C25  C24  C13  C14   180.00   0.0  0
 6FT  CONST_15  C22  C17  C16  C15     0.00   0.0  0
 6FT  CONST_16  C22  C23  C14  C15     0.00   0.0  0
 6FT  CONST_18  C23  C22  C17  C16     0.00   0.0  0
 6FT  CONST_19  C23  C14  C15  C16     0.00   0.0  0
 6FT  CONST_21  C12  C11  C10  C09   180.00   0.0  0
 6FT  CONST_22  C24  C25  C10  C09   180.00   0.0  0
 6FT  CONST_23  S18  C17  C16  C15   180.00   0.0  0
 6FT  CONST_24  C23  C22  C17  S18   180.00   0.0  0
 6FT  CONST_25  H6   C12  C11  C10   180.00   0.0  0
 6FT  CONST_26  H13  C24  C25  C10   180.00   0.0  0
 6FT  CONST_27  H14  C25  C10  C11   180.00   0.0  0
 6FT  CONST_28  H5   C11  C12  C13   180.00   0.0  0
 6FT  CONST_29  H7   C15  C14  C13     0.00   0.0  0
 6FT  CONST_30  H12  C23  C14  C13     0.00   0.0  0
 6FT  CONST_31  H8   C16  C15  C14   180.00   0.0  0
 6FT  CONST_32  H11  C22  C23  C14   180.00   0.0  0
 6FT  Var_01    C10  C09  N08  C07   106.44  30.0  3
 6FT  Var_02    C11  C10  C09  N08   -65.52  30.0  2
 6FT  Var_03    O05  C04  C03  C02  -171.63  30.0  2
 6FT  Var_04    O19  S18  C17  C16   -44.59  30.0  2
 6FT  Var_05    H9   N20  S18  C17    74.38  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
 6FT  plan-1  O01  0.020
 6FT  plan-1  C02  0.020
 6FT  plan-1  C03  0.020
 6FT  plan-1  C04  0.020
 6FT  plan-1  C07  0.020
 6FT  plan-1  N08  0.020
 6FT  plan-1  C09  0.020
 6FT  plan-1  C26  0.020
 6FT  plan-1  C27  0.020
 6FT  plan-1  O28  0.020
 6FT  plan-1  H2   0.020
 6FT  plan-1  H15  0.020
 6FT  plan-2  C09  0.020
 6FT  plan-2  C10  0.020
 6FT  plan-2  C11  0.020
 6FT  plan-2  C12  0.020
 6FT  plan-2  C13  0.020
 6FT  plan-2  C14  0.020
 6FT  plan-2  C24  0.020
 6FT  plan-2  C25  0.020
 6FT  plan-2  H5   0.020
 6FT  plan-2  H6   0.020
 6FT  plan-2  H13  0.020
 6FT  plan-2  H14  0.020
 6FT  plan-3  C13  0.020
 6FT  plan-3  C14  0.020
 6FT  plan-3  C15  0.020
 6FT  plan-3  C16  0.020
 6FT  plan-3  C17  0.020
 6FT  plan-3  S18  0.020
 6FT  plan-3  C22  0.020
 6FT  plan-3  C23  0.020
 6FT  plan-3  H7   0.020
 6FT  plan-3  H8   0.020
 6FT  plan-3  H11  0.020
 6FT  plan-3  H12  0.020
 6FT  plan-4  C03  0.020
 6FT  plan-4  C04  0.020
 6FT  plan-4  O05  0.020
 6FT  plan-4  O06  0.020

