# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:09:48 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1
#
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
 K4Y  K4Y  4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide  ligand  31  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K4Y
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
 K4Y  C01  C  CH3   0  -0.420  -5.3822   1.6613   0.6033
 K4Y  C03  C  CR6   0   0.571  -3.3669   0.4507   0.3627
 K4Y  C05  C  CR16  0   0.077  -2.0018   0.8923  -1.3676
 K4Y  C07  C  CR6   0   0.597  -1.3527  -0.7200   0.0576
 K4Y  C12  C  CR6   0  -0.244   1.9305  -0.4144  -0.1250
 K4Y  C13  C  CR16  0  -0.197   2.0907   0.4435  -1.2087
 K4Y  C14  C  CR16  0  -0.330   2.7828   1.6243  -1.0536
 K4Y  C15  C  CR6   0   0.358   3.3250   1.9843   0.1931
 K4Y  C17  C  CR16  0  -0.324   3.1463   1.1053   1.2783
 K4Y  C18  C  CR16  0  -0.218   2.4624  -0.0785   1.1193
 K4Y  C19  C  CR16  0  -0.471  -2.4934  -0.5288   0.8220
 K4Y  N04  N  N     0  -0.475  -3.1282   1.1640  -0.7293
 K4Y  N06  N  N     0  -0.459  -1.0988  -0.0097  -1.0412
 K4Y  N08  N  NC1   0  -0.850  -0.4320  -1.6692   0.4238
 K4Y  N16  N  NH2   0  -0.852   4.0328   3.1301   0.3394
 K4Y  O02  O  O2    0  -0.461  -4.4710   0.6651   1.0586
 K4Y  O10  O  OS    0  -0.635   0.8646  -2.2026  -1.7068
 K4Y  O11  O  OS    0  -0.660   1.6576  -2.9267   0.5581
 K4Y  S09  S  S     0   1.386   1.0594  -1.9161  -0.3001
 K4Y  H1   H  HCH3  0   0.237  -4.9171   2.6462   0.5658
 K4Y  H2   H  HCH3  0   0.236  -5.7816   1.4202  -0.3818
 K4Y  H3   H  HCH3  0   0.252  -6.1913   1.6715   1.3279
 K4Y  H4   H  HCR6  0   0.265  -1.7994   1.4765  -2.2587
 K4Y  H5   H  HCR6  0   0.275   1.6750   0.1937  -2.1741
 K4Y  H6   H  HCR6  0   0.270   2.9070   2.2851  -1.9023
 K4Y  H7   H  HCR6  0   0.272   3.5542   1.3618   2.2480
 K4Y  H8   H  HCR6  0   0.281   2.3437  -0.7351   1.9714
 K4Y  H9   H  HCR6  0   0.292  -2.6950  -1.1004   1.7175
 K4Y  H10  H  HNC1  0   0.438  -0.5621  -2.1559   1.3013
 K4Y  H11  H  HNH2  0   0.396   3.9620   3.8371  -0.3723
 K4Y  H12  H  HNH2  0   0.396   4.2011   3.4815   1.2667

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
 K4Y  C01  O02  single    1.425  0.020  1.425
 K4Y  O02  C03  single    1.323  0.020  1.323
 K4Y  C03  N04  aromatic  1.326  0.020  1.326
 K4Y  C03  C19  aromatic  1.390  0.020  1.390
 K4Y  N04  C05  aromatic  1.323  0.020  1.323
 K4Y  C19  C07  aromatic  1.386  0.020  1.386
 K4Y  N16  C15  single    1.355  0.020  1.355
 K4Y  C14  C15  aromatic  1.406  0.020  1.406
 K4Y  C14  C13  aromatic  1.377  0.020  1.377
 K4Y  C15  C17  aromatic  1.408  0.020  1.408
 K4Y  C05  N06  aromatic  1.317  0.020  1.317
 K4Y  C13  C12  aromatic  1.391  0.020  1.391
 K4Y  O10  S09  double    1.449  0.020  1.449
 K4Y  C07  N06  aromatic  1.333  0.020  1.333
 K4Y  C07  N08  single    1.372  0.020  1.372
 K4Y  C17  C18  aromatic  1.376  0.020  1.376
 K4Y  C12  C18  aromatic  1.394  0.020  1.394
 K4Y  C12  S09  single    1.745  0.020  1.745
 K4Y  S09  N08  single    1.676  0.020  1.676
 K4Y  S09  O11  double    1.455  0.020  1.455
 K4Y  C01  H1   single    0.970  0.020  1.090
 K4Y  C01  H2   single    0.970  0.020  1.090
 K4Y  C01  H3   single    0.970  0.020  1.090
 K4Y  C05  H4   single    0.930  0.020  1.080
 K4Y  C13  H5   single    0.930  0.020  1.080
 K4Y  C14  H6   single    0.930  0.020  1.080
 K4Y  C17  H7   single    0.930  0.020  1.080
 K4Y  C18  H8   single    0.930  0.020  1.080
 K4Y  C19  H9   single    0.930  0.020  1.080
 K4Y  N08  H10  single    0.860  0.020  1.020
 K4Y  N16  H11  single    0.890  0.020  1.040
 K4Y  N16  H12  single    0.890  0.020  1.040

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
 K4Y  H3   C01  H2   109.40  3.000
 K4Y  H3   C01  H1   109.41  3.000
 K4Y  H2   C01  H1   108.98  3.000
 K4Y  H3   C01  O02  105.65  3.000
 K4Y  H2   C01  O02  111.62  3.000
 K4Y  H1   C01  O02  111.71  3.000
 K4Y  O02  C03  N04  119.76  3.000
 K4Y  N04  C03  C19  122.54  3.000
 K4Y  O02  C03  C19  117.70  3.000
 K4Y  H4   C05  N06  116.39  3.000
 K4Y  H4   C05  N04  116.41  3.000
 K4Y  N06  C05  N04  127.20  3.000
 K4Y  N08  C07  N06  117.44  3.000
 K4Y  N08  C07  C19  120.02  3.000
 K4Y  N06  C07  C19  122.53  3.000
 K4Y  S09  C12  C18  119.17  3.000
 K4Y  S09  C12  C13  120.66  3.000
 K4Y  C18  C12  C13  120.17  3.000
 K4Y  H5   C13  C14  119.48  3.000
 K4Y  H5   C13  C12  120.61  3.000
 K4Y  C14  C13  C12  119.91  3.000
 K4Y  H6   C14  C15  119.63  3.000
 K4Y  H6   C14  C13  119.50  3.000
 K4Y  C15  C14  C13  120.86  3.000
 K4Y  N16  C15  C17  120.74  3.000
 K4Y  C17  C15  C14  118.33  3.000
 K4Y  N16  C15  C14  120.91  3.000
 K4Y  H7   C17  C18  119.63  3.000
 K4Y  H7   C17  C15  119.64  3.000
 K4Y  C18  C17  C15  120.73  3.000
 K4Y  H8   C18  C17  119.03  3.000
 K4Y  H8   C18  C12  120.97  3.000
 K4Y  C17  C18  C12  119.99  3.000
 K4Y  H9   C19  C07  122.48  3.000
 K4Y  H9   C19  C03  121.93  3.000
 K4Y  C07  C19  C03  115.59  3.000
 K4Y  C05  N04  C03  116.12  3.000
 K4Y  C07  N06  C05  116.01  3.000
 K4Y  H10  N08  S09  114.71  3.000
 K4Y  H10  N08  C07  118.55  3.000
 K4Y  S09  N08  C07  125.71  3.000
 K4Y  H12  N16  H11  114.75  3.000
 K4Y  H12  N16  C15  118.84  3.000
 K4Y  H11  N16  C15  118.77  3.000
 K4Y  C03  O02  C01  118.63  3.000
 K4Y  O11  S09  O10  119.39  3.000
 K4Y  O11  S09  N08  102.33  3.000
 K4Y  O10  S09  N08  109.19  3.000
 K4Y  O11  S09  C12  109.48  3.000
 K4Y  N08  S09  C12  105.91  3.000
 K4Y  O10  S09  C12  109.56  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
 K4Y  CONST_01  N06  C05  N04  C03    0.00   0.0  0
 K4Y  CONST_02  N06  C07  C19  C03    0.00   0.0  0
 K4Y  CONST_03  C19  C03  N04  C05    0.00   0.0  0
 K4Y  CONST_04  C19  C07  N06  C05    0.00   0.0  0
 K4Y  CONST_05  N04  C03  C19  C07    0.00   0.0  0
 K4Y  CONST_06  N04  C05  N06  C07    0.00   0.0  0
 K4Y  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 K4Y  CONST_08  C15  C17  C18  C12    0.00   0.0  0
 K4Y  CONST_09  C17  C15  C14  C13    0.00   0.0  0
 K4Y  CONST_10  C17  C18  C12  C13    0.00   0.0  0
 K4Y  CONST_11  C18  C17  C15  C14    0.00   0.0  0
 K4Y  CONST_12  C18  C12  C13  C14    0.00   0.0  0
 K4Y  CONST_13  N08  C07  C19  C03  180.00   0.0  0
 K4Y  CONST_14  O02  C03  N04  C05  180.00   0.0  0
 K4Y  CONST_15  N08  C07  N06  C05  180.00   0.0  0
 K4Y  CONST_16  O02  C03  C19  C07  180.00   0.0  0
 K4Y  CONST_17  N16  C15  C14  C13  180.00   0.0  0
 K4Y  CONST_18  S09  C12  C13  C14  180.00   0.0  0
 K4Y  CONST_19  S09  C12  C18  C17  180.00   0.0  0
 K4Y  CONST_20  N16  C15  C17  C18  180.00   0.0  0
 K4Y  CONST_21  H4   C05  N04  C03  180.00   0.0  0
 K4Y  CONST_22  H6   C14  C13  C12  180.00   0.0  0
 K4Y  CONST_23  H7   C17  C18  C12  180.00   0.0  0
 K4Y  CONST_24  H8   C18  C12  C13  180.00   0.0  0
 K4Y  CONST_25  H5   C13  C14  C15  180.00   0.0  0
 K4Y  CONST_26  H9   C19  C03  N04  180.00   0.0  0
 K4Y  CONST_27  S09  N08  C07  C19  180.00   0.0  0
 K4Y  CONST_28  S09  N08  C07  N06    0.00   0.0  0
 K4Y  CONST_31  H10  N08  C07  C19    0.00   0.0  0
 K4Y  Var_01    N04  C03  O02  C01    0.36  30.0  2
 K4Y  Var_02    C12  S09  N08  C07   59.73  30.0  1
 K4Y  Var_03    O10  S09  C12  C13   13.07  30.0  2
 K4Y  Var_04    H1   C01  O02  C03  -60.22  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
 K4Y  plan-1  C03  0.020
 K4Y  plan-1  C05  0.020
 K4Y  plan-1  C07  0.020
 K4Y  plan-1  C19  0.020
 K4Y  plan-1  N04  0.020
 K4Y  plan-1  N06  0.020
 K4Y  plan-1  N08  0.020
 K4Y  plan-1  O02  0.020
 K4Y  plan-1  H4   0.020
 K4Y  plan-1  H9   0.020
 K4Y  plan-2  C12  0.020
 K4Y  plan-2  C13  0.020
 K4Y  plan-2  C14  0.020
 K4Y  plan-2  C15  0.020
 K4Y  plan-2  C17  0.020
 K4Y  plan-2  C18  0.020
 K4Y  plan-2  N16  0.020
 K4Y  plan-2  S09  0.020
 K4Y  plan-2  H5   0.020
 K4Y  plan-2  H6   0.020
 K4Y  plan-2  H7   0.020
 K4Y  plan-2  H8   0.020
 K4Y  plan-3  C07  0.020
 K4Y  plan-3  N08  0.020
 K4Y  plan-3  S09  0.020
 K4Y  plan-3  H10  0.020
 K4Y  plan-4  C15  0.020
 K4Y  plan-4  N16  0.020
 K4Y  plan-4  H11  0.020
 K4Y  plan-4  H12  0.020

