# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:39:08 2021
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)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
 K4H  K4H  4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide  ligand  49  26  .  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_K4H
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
 K4H  C1   C  CH2   0  -0.368  -0.8939   4.7332  13.3438
 K4H  C2   C  CH2   0  -0.279  -0.6455   5.8041  14.4149
 K4H  C3   C  CH2   0  -0.315  -0.7641   8.1390  14.9551
 K4H  C4   C  CR6   0   0.081  -1.3834   9.4540  14.5509
 K4H  C7   C  CR16  0  -0.272  -2.5801  11.8962  13.8871
 K4H  C10  C  CH2   0  -0.306  -0.0402   7.4590  12.7341
 K4H  C12  C  CH2   0  -0.328  -1.2260   5.8128  11.1592
 K4H  C13  C  CR6   0  -0.052  -3.6946   4.7580  13.8182
 K4H  C16  C  CR6   0  -0.206  -4.8958   3.6448  16.0390
 K4H  O2   O  OS    0  -0.665  -4.7324   1.8794  17.9883
 K4H  S    S  S     0   1.361  -5.6239   2.9103  17.4773
 K4H  O1   O  OS    0  -0.650  -6.0252   3.9859  18.3731
 K4H  N2   N  NC2   0  -0.886  -6.9078   2.1158  16.8149
 K4H  C15  C  CR16  0  -0.203  -4.3746   2.8103  15.0580
 K4H  C14  C  CR16  0  -0.257  -3.7705   3.3732  13.9486
 K4H  C17  C  CR16  0  -0.228  -4.8256   5.0239  15.9269
 K4H  C18  C  CR16  0  -0.257  -4.2334   5.5775  14.8013
 K4H  C    C  C     0   0.530  -3.1267   5.3870  12.5807
 K4H  O    O  O     0  -0.482  -3.8639   6.0504  11.8654
 K4H  N    N  NT    0  -0.424  -1.8289   5.1544  12.3120
 K4H  C11  C  CH2   0  -0.418  -0.8078   7.2529  11.4323
 K4H  N1   N  NT    0  -0.414  -0.8450   7.1425  13.9102
 K4H  C9   C  CR16  0  -0.292  -2.5655   9.4889  13.8131
 K4H  C8   C  CR16  0  -0.240  -3.1598  10.6987  13.4841
 K4H  C6   C  CR16  0  -0.241  -1.3999  11.8720  14.6167
 K4H  C5   C  CR16  0  -0.314  -0.8065  10.6580  14.9428
 K4H  H1   H  HCH2  0   0.282  -1.2291   3.8158  13.8260
 K4H  H2   H  HCH2  0   0.267   0.0343   4.4761  12.8357
 K4H  H3   H  HCH2  0   0.214   0.3668   5.6423  14.8200
 K4H  H4   H  HCH2  0   0.237  -1.3407   5.6541  15.2439
 K4H  H5   H  HCH2  0   0.248  -1.3081   7.7574  15.8259
 K4H  H6   H  HCH2  0   0.216   0.2683   8.3132  15.2997
 K4H  H7   H  HCR6  0   0.253  -3.0433  12.8404  13.6313
 K4H  H8   H  HCH2  0   0.220   0.8967   6.8827  12.7258
 K4H  H9   H  HCH2  0   0.247   0.2592   8.5079  12.7812
 K4H  H10  H  HCH2  0   0.259  -1.9209   5.7763  10.3217
 K4H  H11  H  HCH2  0   0.247  -0.3568   5.2176  10.8727
 K4H  H12  H  HNC2  0   0.422  -7.2236   1.3528  17.4061
 K4H  H13  H  HNC2  0   0.417  -7.6800   2.7337  16.5879
 K4H  H14  H  HCR6  0   0.290  -4.4444   1.7342  15.1456
 K4H  H15  H  HCR6  0   0.283  -3.3682   2.7300  13.1762
 K4H  H16  H  HCR6  0   0.287  -5.2351   5.6671  16.6933
 K4H  H17  H  HCR6  0   0.273  -4.1860   6.6539  14.7015
 K4H  H18  H  HCH2  0   0.232  -0.1859   7.5849  10.5965
 K4H  H19  H  HCH2  0   0.231  -1.6892   7.8962  11.4435
 K4H  H21  H  HCR6  0   0.253  -3.0144   8.5591  13.4867
 K4H  H22  H  HCR6  0   0.252  -4.0785  10.7078  12.9109
 K4H  H23  H  HCR6  0   0.253  -0.9343  12.7992  14.9258
 K4H  H24  H  HCR6  0   0.246   0.1190  10.6494  15.5076

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
 K4H  C11  C12  single    1.524  0.020  1.524
 K4H  C11  C10  single    1.525  0.020  1.525
 K4H  C12  N    single    1.458  0.020  1.458
 K4H  C8   C7   aromatic  1.390  0.020  1.390
 K4H  C8   C9   aromatic  1.387  0.020  1.387
 K4H  C10  N1   single    1.460  0.020  1.460
 K4H  C7   C6   aromatic  1.388  0.020  1.388
 K4H  C9   C4   aromatic  1.394  0.020  1.394
 K4H  N    C    single    1.345  0.020  1.345
 K4H  N    C1   single    1.455  0.020  1.455
 K4H  O    C    double    1.223  0.020  1.223
 K4H  C6   C5   aromatic  1.390  0.020  1.390
 K4H  C    C13  single    1.500  0.020  1.500
 K4H  N1   C3   single    1.446  0.020  1.446
 K4H  N1   C2   single    1.444  0.020  1.444
 K4H  C4   C5   aromatic  1.391  0.020  1.391
 K4H  C4   C3   single    1.509  0.020  1.509
 K4H  C1   C2   single    1.535  0.020  1.535
 K4H  C13  C18  aromatic  1.389  0.020  1.389
 K4H  C13  C14  aromatic  1.393  0.020  1.393
 K4H  C18  C17  aromatic  1.387  0.020  1.387
 K4H  C14  C15  aromatic  1.383  0.020  1.383
 K4H  C17  C16  aromatic  1.385  0.020  1.385
 K4H  C15  C16  aromatic  1.389  0.020  1.389
 K4H  C16  S    single    1.771  0.020  1.771
 K4H  N2   S    single    1.649  0.020  1.649
 K4H  O1   S    double    1.456  0.020  1.456
 K4H  S    O2   double    1.456  0.020  1.456
 K4H  C1   H1   single    0.970  0.020  1.090
 K4H  C1   H2   single    0.970  0.020  1.090
 K4H  C2   H3   single    0.970  0.020  1.090
 K4H  C2   H4   single    0.970  0.020  1.090
 K4H  C3   H5   single    0.970  0.020  1.090
 K4H  C3   H6   single    0.970  0.020  1.090
 K4H  C7   H7   single    0.930  0.020  1.080
 K4H  C10  H8   single    0.970  0.020  1.090
 K4H  C10  H9   single    0.970  0.020  1.090
 K4H  C12  H10  single    0.970  0.020  1.090
 K4H  C12  H11  single    0.970  0.020  1.090
 K4H  N2   H12  single    0.890  0.020  1.040
 K4H  N2   H13  single    0.890  0.020  1.040
 K4H  C15  H14  single    0.930  0.020  1.080
 K4H  C14  H15  single    0.930  0.020  1.080
 K4H  C17  H16  single    0.930  0.020  1.080
 K4H  C18  H17  single    0.930  0.020  1.080
 K4H  C11  H18  single    0.970  0.020  1.090
 K4H  C11  H19  single    0.970  0.020  1.090
 K4H  C9   H21  single    0.930  0.020  1.080
 K4H  C8   H22  single    0.930  0.020  1.080
 K4H  C6   H23  single    0.930  0.020  1.080
 K4H  C5   H24  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
 K4H  H2   C1   H1   105.66  3.000
 K4H  H2   C1   N    106.57  3.000
 K4H  H1   C1   N    111.10  3.000
 K4H  H2   C1   C2   110.63  3.000
 K4H  H1   C1   C2   109.18  3.000
 K4H  N    C1   C2   113.39  3.000
 K4H  H4   C2   H3   106.58  3.000
 K4H  H4   C2   N1   107.73  3.000
 K4H  H3   C2   N1   113.04  3.000
 K4H  H4   C2   C1   109.32  3.000
 K4H  H3   C2   C1   107.62  3.000
 K4H  N1   C2   C1   112.36  3.000
 K4H  H6   C3   H5   105.76  3.000
 K4H  H6   C3   N1   112.78  3.000
 K4H  H5   C3   N1   107.86  3.000
 K4H  H6   C3   C4   109.29  3.000
 K4H  H5   C3   C4   108.23  3.000
 K4H  N1   C3   C4   112.58  3.000
 K4H  C5   C4   C9   118.62  3.000
 K4H  C5   C4   C3   120.57  3.000
 K4H  C9   C4   C3   120.78  3.000
 K4H  H7   C7   C6   120.22  3.000
 K4H  H7   C7   C8   120.30  3.000
 K4H  C6   C7   C8   119.48  3.000
 K4H  H9   C10  H8   105.67  3.000
 K4H  H9   C10  N1   108.94  3.000
 K4H  H8   C10  N1   111.22  3.000
 K4H  H9   C10  C11  107.74  3.000
 K4H  H8   C10  C11  110.58  3.000
 K4H  N1   C10  C11  112.39  3.000
 K4H  H11  C12  H10  106.74  3.000
 K4H  H11  C12  C11  110.10  3.000
 K4H  H10  C12  C11  110.16  3.000
 K4H  H11  C12  N    106.89  3.000
 K4H  H10  C12  N    109.21  3.000
 K4H  C11  C12  N    113.48  3.000
 K4H  C    C13  C18  118.92  3.000
 K4H  C18  C13  C14  119.95  3.000
 K4H  C    C13  C14  120.98  3.000
 K4H  C17  C16  C15  121.45  3.000
 K4H  C15  C16  S    118.58  3.000
 K4H  C17  C16  S    119.95  3.000
 K4H  N2   S    O1   112.86  3.000
 K4H  O1   S    O2   118.42  3.000
 K4H  N2   S    O2   106.07  3.000
 K4H  O2   S    C16  109.09  3.000
 K4H  O1   S    C16  107.84  3.000
 K4H  N2   S    C16  101.17  3.000
 K4H  H13  N2   H12  110.56  3.000
 K4H  H13  N2   S    112.90  3.000
 K4H  H12  N2   S    111.74  3.000
 K4H  H14  C15  C14  119.87  3.000
 K4H  H14  C15  C16  121.07  3.000
 K4H  C14  C15  C16  119.06  3.000
 K4H  H15  C14  C15  119.52  3.000
 K4H  H15  C14  C13  120.24  3.000
 K4H  C15  C14  C13  120.24  3.000
 K4H  H16  C17  C18  119.97  3.000
 K4H  H16  C17  C16  121.04  3.000
 K4H  C18  C17  C16  118.98  3.000
 K4H  H17  C18  C17  119.38  3.000
 K4H  H17  C18  C13  120.31  3.000
 K4H  C17  C18  C13  120.31  3.000
 K4H  N    C    O    123.95  3.000
 K4H  O    C    C13  118.81  3.000
 K4H  N    C    C13  117.22  3.000
 K4H  C    N    C12  118.59  3.000
 K4H  C    N    C1   121.90  3.000
 K4H  C12  N    C1   115.20  3.000
 K4H  H19  C11  H18  106.75  3.000
 K4H  H19  C11  C12  109.71  3.000
 K4H  H18  C11  C12  107.81  3.000
 K4H  H19  C11  C10  108.55  3.000
 K4H  H18  C11  C10  108.97  3.000
 K4H  C12  C11  C10  114.75  3.000
 K4H  C10  N1   C3   113.70  3.000
 K4H  C3   N1   C2   112.23  3.000
 K4H  C10  N1   C2   113.97  3.000
 K4H  H21  C9   C8   119.98  3.000
 K4H  H21  C9   C4   119.31  3.000
 K4H  C8   C9   C4   120.71  3.000
 K4H  H22  C8   C9   119.75  3.000
 K4H  H22  C8   C7   120.00  3.000
 K4H  C9   C8   C7   120.25  3.000
 K4H  H23  C6   C5   119.83  3.000
 K4H  H23  C6   C7   120.06  3.000
 K4H  C5   C6   C7   120.10  3.000
 K4H  H24  C5   C6   119.57  3.000
 K4H  H24  C5   C4   119.59  3.000
 K4H  C6   C5   C4   120.84  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
 K4H  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 K4H  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 K4H  CONST_03  C16  C17  C18  C13     0.00   0.0  0
 K4H  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 K4H  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 K4H  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 K4H  CONST_07  C17  C18  C13  C14     0.00   0.0  0
 K4H  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 K4H  CONST_09  C6   C7   C8   C9      0.00   0.0  0
 K4H  CONST_10  C6   C5   C4   C9      0.00   0.0  0
 K4H  CONST_11  C5   C6   C7   C8      0.00   0.0  0
 K4H  CONST_12  C5   C4   C9   C8      0.00   0.0  0
 K4H  CONST_13  C8   C9   C4   C3    180.00   0.0  0
 K4H  CONST_14  C6   C5   C4   C3    180.00   0.0  0
 K4H  CONST_15  C18  C17  C16  S     180.00   0.0  0
 K4H  CONST_16  C14  C15  C16  S     180.00   0.0  0
 K4H  CONST_17  C    C13  C14  C15   180.00   0.0  0
 K4H  CONST_18  C    C13  C18  C17   180.00   0.0  0
 K4H  CONST_19  H22  C8   C9   C4    180.00   0.0  0
 K4H  CONST_20  H23  C6   C5   C4    180.00   0.0  0
 K4H  CONST_21  H21  C9   C8   C7    180.00   0.0  0
 K4H  CONST_22  H24  C5   C6   C7    180.00   0.0  0
 K4H  CONST_23  H16  C17  C18  C13   180.00   0.0  0
 K4H  CONST_24  H14  C15  C14  C13   180.00   0.0  0
 K4H  CONST_25  H17  C18  C17  C16   180.00   0.0  0
 K4H  CONST_26  H15  C14  C15  C16   180.00   0.0  0
 K4H  CONST_27  H7   C7   C8   C9    180.00   0.0  0
 K4H  Var_01    N    C    C13  C14   -63.84  30.0  2
 K4H  Var_02    C9   C4   C3   N1     39.84  30.0  2
 K4H  Var_03    C17  C16  S    O2   -131.18  30.0  3
 K4H  Var_04    H12  N2   S    C16   157.22  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
 K4H  plan-1  C13  0.020
 K4H  plan-1  C16  0.020
 K4H  plan-1  S    0.020
 K4H  plan-1  C15  0.020
 K4H  plan-1  C14  0.020
 K4H  plan-1  C17  0.020
 K4H  plan-1  C18  0.020
 K4H  plan-1  C    0.020
 K4H  plan-1  H14  0.020
 K4H  plan-1  H15  0.020
 K4H  plan-1  H16  0.020
 K4H  plan-1  H17  0.020
 K4H  plan-2  C3   0.020
 K4H  plan-2  C4   0.020
 K4H  plan-2  C7   0.020
 K4H  plan-2  C9   0.020
 K4H  plan-2  C8   0.020
 K4H  plan-2  C6   0.020
 K4H  plan-2  C5   0.020
 K4H  plan-2  H7   0.020
 K4H  plan-2  H21  0.020
 K4H  plan-2  H22  0.020
 K4H  plan-2  H23  0.020
 K4H  plan-2  H24  0.020
 K4H  plan-3  C1   0.020
 K4H  plan-3  C12  0.020
 K4H  plan-3  C13  0.020
 K4H  plan-3  C    0.020
 K4H  plan-3  O    0.020
 K4H  plan-3  N    0.020

