# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:30:20 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3ccccc3C2
#
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
 4KC  4KC  4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide  ligand  38  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4KC
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
 4KC  C3   C  CR16  0  -0.283  -3.1257  -2.2693   0.1833
 4KC  C4   C  CR6   0   0.045  -3.1274  -0.8800   0.2897
 4KC  C9   C  C     0   0.528  -0.9622   1.8267   0.1584
 4KC  C10  C  CR6   0  -0.074   0.3697   1.1395   0.1489
 4KC  C5   C  CH2   0  -0.347  -2.0266  -0.2093   1.0805
 4KC  C6   C  CH2   0  -0.342  -3.2704   1.8554   0.9039
 4KC  C7   C  CH2   0  -0.496  -4.1717   1.3622  -0.2152
 4KC  C8   C  CR6   0   0.083  -4.1428  -0.1409  -0.3170
 4KC  O    O  O     0  -0.474  -1.0696   2.9227  -0.3710
 4KC  C11  C  CR16  0  -0.255   1.0087   0.9163  -1.0649
 4KC  C12  C  CR16  0  -0.224   2.2706   0.3434  -1.0948
 4KC  C15  C  CR16  0  -0.239   1.0129   0.8183   1.3413
 4KC  C14  C  CR16  0  -0.214   2.2868   0.2772   1.3242
 4KC  C13  C  CR6   0  -0.201   2.9003   0.0377   0.1026
 4KC  S    S  S     0   1.363   4.5270  -0.6662   0.0848
 4KC  N1   N  NC2   0  -0.888   5.4581   0.6850   0.2605
 4KC  O1   O  OS    0  -0.663   4.7260  -1.4495   1.2948
 4KC  O2   O  OS    0  -0.648   4.7115  -1.3159  -1.2047
 4KC  N    N  NT    0  -0.450  -1.9709   1.2128   0.8074
 4KC  C18  C  CR16  0  -0.298  -5.1350  -0.8159  -1.0274
 4KC  C17  C  CR16  0  -0.255  -5.1279  -2.1967  -1.1344
 4KC  C16  C  CR16  0  -0.261  -4.1164  -2.9297  -0.5239
 4KC  H1   H  HCR6  0   0.250  -2.3329  -2.8375   0.6567
 4KC  H2   H  HCH2  0   0.274  -2.1914  -0.3659   2.1513
 4KC  H3   H  HCH2  0   0.282  -1.0754  -0.6790   0.8395
 4KC  H4   H  HCH2  0   0.272  -3.1545   2.9354   0.8745
 4KC  H5   H  HCH2  0   0.263  -3.6936   1.5931   1.8767
 4KC  H6   H  HCH2  0   0.259  -5.1938   1.7060  -0.0420
 4KC  H7   H  HCH2  0   0.257  -3.8523   1.8057  -1.1630
 4KC  H8   H  HCR6  0   0.279   0.5189   1.1701  -1.9955
 4KC  H9   H  HCR6  0   0.289   2.7482   0.1469  -2.0447
 4KC  H10  H  HCR6  0   0.281   0.5262   0.9965   2.2915
 4KC  H11  H  HCR6  0   0.290   2.7823   0.0414   2.2559
 4KC  H12  H  HNC2  0   0.418   5.5460   1.2166  -0.5994
 4KC  H13  H  HNC2  0   0.422   6.3757   0.4603   0.6337
 4KC  H14  H  HCR6  0   0.249  -5.9278  -0.2453  -1.4973
 4KC  H15  H  HCR6  0   0.254  -5.9091  -2.7008  -1.6885
 4KC  H16  H  HCR6  0   0.254  -4.0987  -4.0090  -0.6028

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
 4KC  C3   C16  aromatic  1.385  0.020  1.385
 4KC  C3   C4   aromatic  1.393  0.020  1.393
 4KC  C5   C4   single    1.512  0.020  1.512
 4KC  C5   N    single    1.449  0.020  1.449
 4KC  C16  C17  aromatic  1.390  0.020  1.390
 4KC  O    C9   double    1.222  0.020  1.222
 4KC  C4   C8   aromatic  1.395  0.020  1.395
 4KC  N    C9   single    1.347  0.020  1.347
 4KC  N    C6   single    1.453  0.020  1.453
 4KC  C9   C10  single    1.499  0.020  1.499
 4KC  C17  C18  aromatic  1.385  0.020  1.385
 4KC  C8   C18  aromatic  1.395  0.020  1.395
 4KC  C8   C7   single    1.507  0.020  1.507
 4KC  C6   C7   single    1.519  0.020  1.519
 4KC  C10  C11  aromatic  1.390  0.020  1.390
 4KC  C10  C15  aromatic  1.392  0.020  1.392
 4KC  C11  C12  aromatic  1.386  0.020  1.386
 4KC  C15  C14  aromatic  1.384  0.020  1.384
 4KC  C12  C13  aromatic  1.387  0.020  1.387
 4KC  C14  C13  aromatic  1.388  0.020  1.388
 4KC  C13  S    single    1.773  0.020  1.773
 4KC  N1   S    single    1.650  0.020  1.650
 4KC  S    O1   double    1.455  0.020  1.455
 4KC  S    O2   double    1.456  0.020  1.456
 4KC  C3   H1   single    0.930  0.020  1.080
 4KC  C5   H2   single    0.970  0.020  1.090
 4KC  C5   H3   single    0.970  0.020  1.090
 4KC  C6   H4   single    0.970  0.020  1.090
 4KC  C6   H5   single    0.970  0.020  1.090
 4KC  C7   H6   single    0.970  0.020  1.090
 4KC  C7   H7   single    0.970  0.020  1.090
 4KC  C11  H8   single    0.930  0.020  1.080
 4KC  C12  H9   single    0.930  0.020  1.080
 4KC  C15  H10  single    0.930  0.020  1.080
 4KC  C14  H11  single    0.930  0.020  1.080
 4KC  N1   H12  single    0.890  0.020  1.040
 4KC  N1   H13  single    0.890  0.020  1.040
 4KC  C18  H14  single    0.930  0.020  1.080
 4KC  C17  H15  single    0.930  0.020  1.080
 4KC  C16  H16  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
 4KC  H1   C3   C16  119.74  3.000
 4KC  H1   C3   C4   119.35  3.000
 4KC  C16  C3   C4   120.91  3.000
 4KC  C8   C4   C5   121.49  3.000
 4KC  C8   C4   C3   119.73  3.000
 4KC  C5   C4   C3   118.77  3.000
 4KC  N    C9   O    123.48  3.000
 4KC  N    C9   C10  117.35  3.000
 4KC  O    C9   C10  119.12  3.000
 4KC  C15  C10  C11  119.90  3.000
 4KC  C15  C10  C9   120.72  3.000
 4KC  C11  C10  C9   119.20  3.000
 4KC  H3   C5   H2   106.65  3.000
 4KC  H3   C5   N    110.38  3.000
 4KC  H2   C5   N    109.30  3.000
 4KC  H3   C5   C4   109.22  3.000
 4KC  H2   C5   C4   109.79  3.000
 4KC  N    C5   C4   111.39  3.000
 4KC  H5   C6   H4   107.69  3.000
 4KC  H5   C6   N    107.42  3.000
 4KC  H4   C6   N    110.03  3.000
 4KC  H5   C6   C7   110.36  3.000
 4KC  H4   C6   C7   111.47  3.000
 4KC  N    C6   C7   109.77  3.000
 4KC  H7   C7   H6   106.44  3.000
 4KC  H7   C7   C8   109.89  3.000
 4KC  H6   C7   C8   110.04  3.000
 4KC  H7   C7   C6   109.47  3.000
 4KC  H6   C7   C6   109.65  3.000
 4KC  C8   C7   C6   111.24  3.000
 4KC  C18  C8   C7   120.24  3.000
 4KC  C7   C8   C4   120.88  3.000
 4KC  C18  C8   C4   118.89  3.000
 4KC  H8   C11  C12  119.38  3.000
 4KC  H8   C11  C10  120.36  3.000
 4KC  C12  C11  C10  120.25  3.000
 4KC  H9   C12  C13  121.19  3.000
 4KC  H9   C12  C11  119.74  3.000
 4KC  C13  C12  C11  119.06  3.000
 4KC  H10  C15  C14  119.28  3.000
 4KC  H10  C15  C10  120.40  3.000
 4KC  C14  C15  C10  120.31  3.000
 4KC  H11  C14  C13  121.21  3.000
 4KC  H11  C14  C15  119.76  3.000
 4KC  C13  C14  C15  119.02  3.000
 4KC  S    C13  C14  118.88  3.000
 4KC  S    C13  C12  119.70  3.000
 4KC  C14  C13  C12  121.41  3.000
 4KC  O2   S    O1   118.62  3.000
 4KC  O2   S    N1   112.85  3.000
 4KC  O1   S    N1   105.96  3.000
 4KC  O2   S    C13  107.61  3.000
 4KC  O1   S    C13  109.33  3.000
 4KC  N1   S    C13  101.05  3.000
 4KC  H13  N1   H12  110.43  3.000
 4KC  H13  N1   S    111.57  3.000
 4KC  H12  N1   S    112.80  3.000
 4KC  C6   N    C5   112.78  3.000
 4KC  C6   N    C9   120.00  3.000
 4KC  C5   N    C9   124.52  3.000
 4KC  H14  C18  C17  119.68  3.000
 4KC  H14  C18  C8   119.11  3.000
 4KC  C17  C18  C8   121.22  3.000
 4KC  H15  C17  C16  120.29  3.000
 4KC  H15  C17  C18  120.01  3.000
 4KC  C16  C17  C18  119.70  3.000
 4KC  H16  C16  C17  120.38  3.000
 4KC  H16  C16  C3   120.07  3.000
 4KC  C17  C16  C3   119.55  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
 4KC  CONST_01  C18  C17  C16  C3     0.00   0.0  0
 4KC  CONST_02  C18  C8   C4   C3     0.00   0.0  0
 4KC  CONST_03  C17  C16  C3   C4     0.00   0.0  0
 4KC  CONST_04  C17  C18  C8   C4     0.00   0.0  0
 4KC  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 4KC  CONST_06  C13  C14  C15  C10    0.00   0.0  0
 4KC  CONST_07  C16  C3   C4   C8     0.00   0.0  0
 4KC  CONST_08  C16  C17  C18  C8     0.00   0.0  0
 4KC  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 4KC  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 4KC  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 4KC  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 4KC  CONST_13  C12  C11  C10  C9   180.00   0.0  0
 4KC  CONST_14  C14  C15  C10  C9   180.00   0.0  0
 4KC  CONST_15  S    C13  C12  C11  180.00   0.0  0
 4KC  CONST_16  S    C13  C14  C15  180.00   0.0  0
 4KC  CONST_18  C6   N    C9   C10  180.00   0.0  0
 4KC  CONST_19  H15  C17  C16  C3   180.00   0.0  0
 4KC  CONST_20  H16  C16  C3   C4   180.00   0.0  0
 4KC  CONST_21  H14  C18  C8   C4   180.00   0.0  0
 4KC  CONST_22  H9   C12  C11  C10  180.00   0.0  0
 4KC  CONST_23  H11  C14  C15  C10  180.00   0.0  0
 4KC  CONST_24  H1   C3   C4   C5     0.00   0.0  0
 4KC  CONST_25  H10  C15  C10  C11  180.00   0.0  0
 4KC  CONST_26  H8   C11  C10  C15  180.00   0.0  0
 4KC  CONST_28  O    C9   N    C6     0.00   0.0  0
 4KC  Var_01    N    C5   C4   C3   165.04  30.0  1
 4KC  Var_02    C6   N    C5   C4    49.17  30.0  1
 4KC  Var_03    C6   C7   C8   C4   -16.72  30.0  1
 4KC  Var_04    C7   C6   N    C5   -67.40  30.0  1
 4KC  Var_05    N    C6   C7   C8    48.14  30.0  1
 4KC  Var_06    N    C9   C10  C11  127.09  30.0  1
 4KC  Var_07    N1   S    C13  C12   94.89  30.0  2
 4KC  Var_08    H12  N1   S    C13  -77.60  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
 4KC  plan-1  C9   0.020
 4KC  plan-1  C10  0.020
 4KC  plan-1  C11  0.020
 4KC  plan-1  C12  0.020
 4KC  plan-1  C15  0.020
 4KC  plan-1  C14  0.020
 4KC  plan-1  C13  0.020
 4KC  plan-1  S    0.020
 4KC  plan-1  H8   0.020
 4KC  plan-1  H9   0.020
 4KC  plan-1  H10  0.020
 4KC  plan-1  H11  0.020
 4KC  plan-2  C3   0.020
 4KC  plan-2  C4   0.020
 4KC  plan-2  C5   0.020
 4KC  plan-2  C7   0.020
 4KC  plan-2  C8   0.020
 4KC  plan-2  C18  0.020
 4KC  plan-2  C17  0.020
 4KC  plan-2  C16  0.020
 4KC  plan-2  H1   0.020
 4KC  plan-2  H14  0.020
 4KC  plan-2  H15  0.020
 4KC  plan-2  H16  0.020
 4KC  plan-3  C9   0.020
 4KC  plan-3  C10  0.020
 4KC  plan-3  C5   0.020
 4KC  plan-3  C6   0.020
 4KC  plan-3  O    0.020
 4KC  plan-3  N    0.020

