# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:45:58 2021
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3ccccc3
#
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
 K4B  K4B  4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide  ligand  43  24  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K4B
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
 K4B  C1   C  CH2   0  -0.079  -2.9926   6.5925  14.0485
 K4B  C2   C  CH2   0  -0.342  -2.2261   8.7805  14.7043
 K4B  C3   C  CR6   0   0.097  -1.1917   9.8460  14.4573
 K4B  C4   C  CR16  0  -0.313  -1.5516  11.1875  14.3975
 K4B  C5   C  CR16  0  -0.240  -0.5923  12.1726  14.1907
 K4B  C6   C  CR16  0  -0.270   0.7409  11.8221  14.0354
 K4B  O1   O  OS    0  -0.664  -4.7905   1.7312  18.4088
 K4B  O2   O  OS    0  -0.649  -7.0468   1.6309  17.3360
 K4B  N2   N  NC2   0  -0.887  -5.1773  -0.0644  16.7400
 K4B  C14  C  CR6   0  -0.205  -5.0321   2.4240  15.8713
 K4B  C13  C  CR16  0  -0.224  -5.9420   2.9209  14.9514
 K4B  C12  C  CR16  0  -0.262  -5.4762   3.6719  13.8829
 K4B  C15  C  CR16  0  -0.208  -3.6712   2.6721  15.7510
 K4B  C16  C  CR16  0  -0.258  -3.2195   3.4414  14.6932
 K4B  C11  C  CR6   0  -0.050  -4.1197   3.9453  13.7581
 K4B  C    C  C     0   0.513  -3.6425   4.7024  12.5559
 K4B  O    O  O     0  -0.481  -3.8009   4.2338  11.4369
 K4B  N    N  NT    0  -0.481  -3.0553   5.8824  12.7783
 K4B  C10  C  CH2   0  -0.276  -2.6065   6.7398  11.6871
 K4B  C9   C  CH2   0  -0.316  -2.4861   8.0896  12.3743
 K4B  N1   N  NT    0  -0.441  -2.1404   7.7146  13.7326
 K4B  C8   C  CR16  0  -0.283   0.1499   9.5026  14.2977
 K4B  C7   C  CR16  0  -0.242   1.1092  10.4820  14.0891
 K4B  H1   H  HCH2  0   0.222  -4.0051   6.8950  14.3649
 K4B  H2   H  HCH2  0   0.260  -2.5522   5.9944  14.8471
 K4B  H3   H  HCH2  0   0.223  -3.2286   9.2379  14.7205
 K4B  H4   H  HCH2  0   0.262  -2.0685   8.3458  15.6963
 K4B  H5   H  HCR6  0   0.249  -2.5921  11.4690  14.5128
 K4B  H6   H  HCR6  0   0.254  -0.8892  13.2127  14.1468
 K4B  H7   H  HCR6  0   0.255   1.4898  12.5862  13.8720
 K4B  H8   H  HNC2  0   0.421  -5.1338  -0.7144  17.5195
 K4B  H9   H  HNC2  0   0.417  -5.7851  -0.4265  16.0122
 K4B  H10  H  HCR6  0   0.288  -7.0007   2.7265  15.0518
 K4B  H11  H  HCR6  0   0.279  -6.1797   4.0522  13.1540
 K4B  H12  H  HCR6  0   0.290  -2.9648   2.2756  16.4677
 K4B  H13  H  HCR6  0   0.287  -2.1592   3.6354  14.5933
 K4B  H14  H  HCH2  0   0.256  -3.3249   6.7532  10.8687
 K4B  H15  H  HCH2  0   0.254  -1.6467   6.3939  11.2979
 K4B  H16  H  HCH2  0   0.260  -1.7173   8.7167  11.9241
 K4B  H17  H  HCH2  0   0.218  -3.4412   8.6364  12.3265
 K4B  H19  H  HCR6  0   0.247   0.4419   8.4599  14.3323
 K4B  H20  H  HCR6  0   0.253   2.1479  10.2017  13.9679
 K4B  S    S  S     0   1.363  -5.6053   1.4502  17.2362

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
 K4B  C10  C9   single    1.519  0.020  1.519
 K4B  C10  N    single    1.458  0.020  1.458
 K4B  C9   N1   single    1.451  0.020  1.451
 K4B  C5   C4   aromatic  1.390  0.020  1.390
 K4B  C5   C6   aromatic  1.387  0.020  1.387
 K4B  N    C    single    1.337  0.020  1.337
 K4B  N    C1   single    1.457  0.020  1.457
 K4B  O    C    double    1.223  0.020  1.223
 K4B  C4   C3   aromatic  1.390  0.020  1.390
 K4B  C    C11  single    1.499  0.020  1.499
 K4B  N1   C1   single    1.444  0.020  1.444
 K4B  N1   C2   single    1.445  0.020  1.445
 K4B  C6   C7   aromatic  1.391  0.020  1.391
 K4B  C3   C2   single    1.505  0.020  1.505
 K4B  C3   C8   aromatic  1.394  0.020  1.394
 K4B  C11  C16  aromatic  1.392  0.020  1.392
 K4B  C11  C12  aromatic  1.389  0.020  1.389
 K4B  C7   C8   aromatic  1.387  0.020  1.387
 K4B  C16  C15  aromatic  1.384  0.020  1.384
 K4B  C12  C13  aromatic  1.387  0.020  1.387
 K4B  C15  C14  aromatic  1.389  0.020  1.389
 K4B  C13  C14  aromatic  1.386  0.020  1.386
 K4B  C14  S    single    1.772  0.020  1.772
 K4B  N2   S    single    1.650  0.020  1.650
 K4B  O2   S    double    1.456  0.020  1.456
 K4B  S    O1   double    1.455  0.020  1.455
 K4B  C1   H1   single    0.970  0.020  1.090
 K4B  C1   H2   single    0.970  0.020  1.090
 K4B  C2   H3   single    0.970  0.020  1.090
 K4B  C2   H4   single    0.970  0.020  1.090
 K4B  C4   H5   single    0.930  0.020  1.080
 K4B  C5   H6   single    0.930  0.020  1.080
 K4B  C6   H7   single    0.930  0.020  1.080
 K4B  N2   H8   single    0.890  0.020  1.040
 K4B  N2   H9   single    0.890  0.020  1.040
 K4B  C13  H10  single    0.930  0.020  1.080
 K4B  C12  H11  single    0.930  0.020  1.080
 K4B  C15  H12  single    0.930  0.020  1.080
 K4B  C16  H13  single    0.930  0.020  1.080
 K4B  C10  H14  single    0.970  0.020  1.090
 K4B  C10  H15  single    0.970  0.020  1.090
 K4B  C9   H16  single    0.970  0.020  1.090
 K4B  C9   H17  single    0.970  0.020  1.090
 K4B  C8   H19  single    0.930  0.020  1.080
 K4B  C7   H20  single    0.930  0.020  1.080

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
 K4B  H2   C1   H1   108.12  3.000
 K4B  H2   C1   N1   110.37  3.000
 K4B  H1   C1   N1   113.04  3.000
 K4B  H2   C1   N    112.87  3.000
 K4B  H1   C1   N    110.14  3.000
 K4B  N1   C1   N    102.33  3.000
 K4B  H4   C2   H3   106.41  3.000
 K4B  H4   C2   N1   107.94  3.000
 K4B  H3   C2   N1   111.72  3.000
 K4B  H4   C2   C3   109.32  3.000
 K4B  H3   C2   C3   109.50  3.000
 K4B  N1   C2   C3   111.78  3.000
 K4B  C8   C3   C4   118.81  3.000
 K4B  C8   C3   C2   120.38  3.000
 K4B  C4   C3   C2   120.81  3.000
 K4B  H5   C4   C5   119.61  3.000
 K4B  H5   C4   C3   119.63  3.000
 K4B  C5   C4   C3   120.76  3.000
 K4B  H6   C5   C6   120.12  3.000
 K4B  H6   C5   C4   119.83  3.000
 K4B  C6   C5   C4   120.04  3.000
 K4B  H7   C6   C7   120.19  3.000
 K4B  H7   C6   C5   120.23  3.000
 K4B  C7   C6   C5   119.58  3.000
 K4B  H9   N2   H8   110.34  3.000
 K4B  H9   N2   S    112.82  3.000
 K4B  H8   N2   S    111.57  3.000
 K4B  C15  C14  C13  121.46  3.000
 K4B  C13  C14  S    119.73  3.000
 K4B  C15  C14  S    118.81  3.000
 K4B  H10  C13  C12  119.86  3.000
 K4B  H10  C13  C14  121.12  3.000
 K4B  C12  C13  C14  119.02  3.000
 K4B  H11  C12  C11  120.34  3.000
 K4B  H11  C12  C13  119.41  3.000
 K4B  C11  C12  C13  120.25  3.000
 K4B  H12  C15  C16  119.81  3.000
 K4B  H12  C15  C14  121.15  3.000
 K4B  C16  C15  C14  119.04  3.000
 K4B  H13  C16  C11  120.43  3.000
 K4B  H13  C16  C15  119.34  3.000
 K4B  C11  C16  C15  120.23  3.000
 K4B  C    C11  C16  121.04  3.000
 K4B  C16  C11  C12  119.98  3.000
 K4B  C    C11  C12  118.84  3.000
 K4B  N    C    O    123.17  3.000
 K4B  O    C    C11  119.93  3.000
 K4B  N    C    C11  116.90  3.000
 K4B  C10  N    C    121.98  3.000
 K4B  C    N    C1   126.47  3.000
 K4B  C10  N    C1   110.65  3.000
 K4B  H15  C10  H14  108.41  3.000
 K4B  H15  C10  C9   111.90  3.000
 K4B  H14  C10  C9   112.41  3.000
 K4B  H15  C10  N    110.54  3.000
 K4B  H14  C10  N    111.50  3.000
 K4B  C9   C10  N    102.02  3.000
 K4B  H17  C9   H16  107.96  3.000
 K4B  H17  C9   N1   112.05  3.000
 K4B  H16  C9   N1   111.56  3.000
 K4B  H17  C9   C10  110.65  3.000
 K4B  H16  C9   C10  112.36  3.000
 K4B  N1   C9   C10  102.28  3.000
 K4B  C9   N1   C2   115.14  3.000
 K4B  C2   N1   C1   113.03  3.000
 K4B  C9   N1   C1   105.37  3.000
 K4B  H19  C8   C7   119.88  3.000
 K4B  H19  C8   C3   119.53  3.000
 K4B  C7   C8   C3   120.60  3.000
 K4B  H20  C7   C8   119.85  3.000
 K4B  H20  C7   C6   119.94  3.000
 K4B  C8   C7   C6   120.21  3.000
 K4B  C14  S    N2   100.89  3.000
 K4B  N2   S    O2   113.03  3.000
 K4B  C14  S    O2   107.75  3.000
 K4B  O2   S    O1   118.36  3.000
 K4B  N2   S    O1   105.92  3.000
 K4B  C14  S    O1   109.48  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
 K4B  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 K4B  CONST_02  C6   C7   C8   C3     0.00   0.0  0
 K4B  CONST_03  C7   C6   C5   C4     0.00   0.0  0
 K4B  CONST_04  C7   C8   C3   C4     0.00   0.0  0
 K4B  CONST_05  C8   C3   C4   C5     0.00   0.0  0
 K4B  CONST_06  C8   C7   C6   C5     0.00   0.0  0
 K4B  CONST_07  C11  C16  C15  C14    0.00   0.0  0
 K4B  CONST_08  C11  C12  C13  C14    0.00   0.0  0
 K4B  CONST_09  C16  C11  C12  C13    0.00   0.0  0
 K4B  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 K4B  CONST_11  C15  C16  C11  C12    0.00   0.0  0
 K4B  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 K4B  CONST_13  C5   C4   C3   C2   180.00   0.0  0
 K4B  CONST_14  C7   C8   C3   C2   180.00   0.0  0
 K4B  CONST_15  C16  C15  C14  S    180.00   0.0  0
 K4B  CONST_16  C12  C13  C14  S    180.00   0.0  0
 K4B  CONST_17  C    C11  C12  C13  180.00   0.0  0
 K4B  CONST_18  C    C11  C16  C15  180.00   0.0  0
 K4B  CONST_19  C11  C    N    C1     0.00   0.0  0
 K4B  CONST_20  C10  N    C    C11  180.00   0.0  0
 K4B  CONST_21  H6   C5   C4   C3   180.00   0.0  0
 K4B  CONST_22  H20  C7   C8   C3   180.00   0.0  0
 K4B  CONST_23  H7   C6   C5   C4   180.00   0.0  0
 K4B  CONST_24  H19  C8   C3   C4   180.00   0.0  0
 K4B  CONST_25  H5   C4   C5   C6   180.00   0.0  0
 K4B  CONST_26  H13  C16  C15  C14  180.00   0.0  0
 K4B  CONST_27  H11  C12  C13  C14  180.00   0.0  0
 K4B  CONST_28  H12  C15  C14  C13  180.00   0.0  0
 K4B  CONST_29  H10  C13  C14  C15  180.00   0.0  0
 K4B  CONST_30  O    C    N    C1   180.00   0.0  0
 K4B  CONST_31  C10  N    C    O      0.00   0.0  0
 K4B  Var_01    C9   C10  N    C1    -8.86  30.0  1
 K4B  Var_02    C10  C9   N1   C1   -42.51  30.0  1
 K4B  Var_03    N1   C9   C10  N     30.51  30.0  1
 K4B  Var_04    C9   N1   C1   N     36.50  30.0  1
 K4B  Var_05    N1   C1   N    C10  -16.33  30.0  1
 K4B  Var_06    C3   C2   N1   C1   171.98  30.0  3
 K4B  Var_07    N1   C2   C3   C4   129.59  30.0  2
 K4B  Var_08    N    C    C11  C12  118.23  30.0  2
 K4B  Var_09    C15  C14  S    O1    35.30  30.0  2
 K4B  Var_10    H8   N2   S    C14  160.23  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
 K4B  plan-1  C2   0.020
 K4B  plan-1  C3   0.020
 K4B  plan-1  C4   0.020
 K4B  plan-1  C5   0.020
 K4B  plan-1  C6   0.020
 K4B  plan-1  C8   0.020
 K4B  plan-1  C7   0.020
 K4B  plan-1  H5   0.020
 K4B  plan-1  H6   0.020
 K4B  plan-1  H7   0.020
 K4B  plan-1  H19  0.020
 K4B  plan-1  H20  0.020
 K4B  plan-2  C14  0.020
 K4B  plan-2  C13  0.020
 K4B  plan-2  C12  0.020
 K4B  plan-2  C15  0.020
 K4B  plan-2  C16  0.020
 K4B  plan-2  C11  0.020
 K4B  plan-2  C    0.020
 K4B  plan-2  H10  0.020
 K4B  plan-2  H11  0.020
 K4B  plan-2  H12  0.020
 K4B  plan-2  H13  0.020
 K4B  plan-2  S    0.020
 K4B  plan-3  C1   0.020
 K4B  plan-3  C11  0.020
 K4B  plan-3  C    0.020
 K4B  plan-3  O    0.020
 K4B  plan-3  N    0.020
 K4B  plan-3  C10  0.020

