# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:09:34 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2
#
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
 4KB  4KB  4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide  ligand  40  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KB
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
 4KB  C3   C  CR16  0  -0.375  -2.9200  -1.5234   0.6307
 4KB  C4   C  CR6   0   0.032  -2.6847  -0.1521   0.5376
 4KB  C9   C  C     0   0.531  -0.1094   2.1441   0.0128
 4KB  C10  C  CR6   0  -0.070   1.1119   1.2766   0.0525
 4KB  C5   C  CH2   0  -0.343  -1.4386   0.4085   1.1841
 4KB  C6   C  CH2   0  -0.342  -2.3540   2.6149   0.7935
 4KB  C7   C  CH2   0  -0.493  -3.3749   2.1474  -0.2295
 4KB  C8   C  CR6   0   0.068  -3.5983   0.6618  -0.1206
 4KB  O    O  O     0  -0.477  -0.0713   3.1826  -0.6316
 4KB  C11  C  CR16  0  -0.256   1.7284   0.9332  -1.1466
 4KB  C12  C  CR16  0  -0.224   2.9113   0.2137  -1.1442
 4KB  C15  C  CR16  0  -0.242   1.7012   0.9156   1.2603
 4KB  C14  C  CR16  0  -0.222   2.8961   0.2147   1.2750
 4KB  C13  C  CR6   0  -0.206   3.4898  -0.1324   0.0698
 4KB  S    S  S     0   1.365   5.0460  -0.9889   0.0810
 4KB  N1   N  NC2   0  -0.878   6.2243   0.1540   0.0763
 4KB  O1   O  OS    0  -0.654   5.1591  -1.6963   1.3445
 4KB  O2   O  OS    0  -0.655   5.1675  -1.7125  -1.1730
 4KB  N    N  NT    0  -0.454  -1.1773   1.7636   0.7406
 4KB  C18  C  CR16  0  -0.422  -4.7330   0.0784  -0.6867
 4KB  C17  C  CR6   0   0.264  -4.9654  -1.2809  -0.5990
 4KB  O17  O  OH1   0  -0.646  -6.0465  -1.9014  -1.1248
 4KB  C16  C  CR6   0   0.291  -4.0457  -2.0992   0.0733
 4KB  O16  O  OH1   0  -0.637  -4.2293  -3.4328   0.1875
 4KB  H1   H  HCR6  0   0.258  -2.2087  -2.1597   1.1465
 4KB  H2   H  HCH2  0   0.268  -1.5480   0.3988   2.2737
 4KB  H3   H  HCH2  0   0.279  -0.5934  -0.2354   0.9500
 4KB  H4   H  HCH2  0   0.271  -2.0703   3.6505   0.6268
 4KB  H5   H  HCH2  0   0.261  -2.7675   2.5434   1.8030
 4KB  H6   H  HCH2  0   0.255  -4.3140   2.6841  -0.0783
 4KB  H7   H  HCH2  0   0.253  -3.0275   2.4049  -1.2345
 4KB  H8   H  HCR6  0   0.278   1.2804   1.2146  -2.0902
 4KB  H9   H  HCR6  0   0.289   3.3715  -0.0631  -2.0829
 4KB  H10  H  HCR6  0   0.283   1.2380   1.1867   2.2004
 4KB  H11  H  HCR6  0   0.290   3.3479  -0.0528   2.2204
 4KB  H12  H  HNC2  0   0.419   6.2379   0.7304   0.9107
 4KB  H13  H  HNC2  0   0.419   6.2408   0.7207  -0.7645
 4KB  H14  H  HCR6  0   0.267  -5.4536   0.7049  -1.2037
 4KB  H15  H  HOH1  0   0.481  -6.6183  -1.2706  -1.5767
 4KB  H16  H  HOH1  0   0.472  -5.0418  -3.7032  -0.2559

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
 4KB  O16  C16  single    1.351  0.020  1.351
 4KB  C3   C16  aromatic  1.382  0.020  1.382
 4KB  C3   C4   aromatic  1.394  0.020  1.394
 4KB  C5   C4   single    1.512  0.020  1.512
 4KB  C5   N    single    1.450  0.020  1.450
 4KB  C16  C17  aromatic  1.403  0.020  1.403
 4KB  O    C9   double    1.223  0.020  1.223
 4KB  C4   C8   aromatic  1.389  0.020  1.389
 4KB  N    C9   single    1.347  0.020  1.347
 4KB  N    C6   single    1.453  0.020  1.453
 4KB  C9   C10  single    1.499  0.020  1.499
 4KB  C17  O17  single    1.353  0.020  1.353
 4KB  C17  C18  aromatic  1.382  0.020  1.382
 4KB  C8   C18  aromatic  1.396  0.020  1.396
 4KB  C8   C7   single    1.506  0.020  1.506
 4KB  C6   C7   single    1.519  0.020  1.519
 4KB  C10  C11  aromatic  1.391  0.020  1.391
 4KB  C10  C15  aromatic  1.392  0.020  1.392
 4KB  C11  C12  aromatic  1.385  0.020  1.385
 4KB  C15  C14  aromatic  1.385  0.020  1.385
 4KB  C12  C13  aromatic  1.389  0.020  1.389
 4KB  C14  C13  aromatic  1.388  0.020  1.388
 4KB  C13  S    single    1.776  0.020  1.776
 4KB  N1   S    single    1.641  0.020  1.641
 4KB  O1   S    double    1.453  0.020  1.453
 4KB  S    O2   double    1.453  0.020  1.453
 4KB  C3   H1   single    0.930  0.020  1.080
 4KB  C5   H2   single    0.970  0.020  1.090
 4KB  C5   H3   single    0.970  0.020  1.090
 4KB  C6   H4   single    0.970  0.020  1.090
 4KB  C6   H5   single    0.970  0.020  1.090
 4KB  C7   H6   single    0.970  0.020  1.090
 4KB  C7   H7   single    0.970  0.020  1.090
 4KB  C11  H8   single    0.930  0.020  1.080
 4KB  C12  H9   single    0.930  0.020  1.080
 4KB  C15  H10  single    0.930  0.020  1.080
 4KB  C14  H11  single    0.930  0.020  1.080
 4KB  N1   H12  single    0.890  0.020  1.040
 4KB  N1   H13  single    0.890  0.020  1.040
 4KB  C18  H14  single    0.930  0.020  1.080
 4KB  O17  H15  single    0.850  0.020  0.980
 4KB  O16  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
 4KB  H1   C3   C16  118.79  3.000
 4KB  H1   C3   C4   119.86  3.000
 4KB  C16  C3   C4   121.35  3.000
 4KB  C8   C4   C5   121.83  3.000
 4KB  C8   C4   C3   119.79  3.000
 4KB  C5   C4   C3   118.37  3.000
 4KB  N    C9   O    123.32  3.000
 4KB  N    C9   C10  117.92  3.000
 4KB  O    C9   C10  118.70  3.000
 4KB  C15  C10  C11  119.76  3.000
 4KB  C15  C10  C9   121.22  3.000
 4KB  C11  C10  C9   118.76  3.000
 4KB  H3   C5   H2   106.65  3.000
 4KB  H3   C5   N    110.33  3.000
 4KB  H2   C5   N    109.31  3.000
 4KB  H3   C5   C4   109.20  3.000
 4KB  H2   C5   C4   109.87  3.000
 4KB  N    C5   C4   111.37  3.000
 4KB  H5   C6   H4   107.62  3.000
 4KB  H5   C6   N    107.55  3.000
 4KB  H4   C6   N    109.95  3.000
 4KB  H5   C6   C7   110.33  3.000
 4KB  H4   C6   C7   111.44  3.000
 4KB  N    C6   C7   109.84  3.000
 4KB  H7   C7   H6   106.53  3.000
 4KB  H7   C7   C8   110.22  3.000
 4KB  H6   C7   C8   110.31  3.000
 4KB  H7   C7   C6   109.44  3.000
 4KB  H6   C7   C6   109.48  3.000
 4KB  C8   C7   C6   110.76  3.000
 4KB  C18  C8   C7   120.23  3.000
 4KB  C7   C8   C4   120.97  3.000
 4KB  C18  C8   C4   118.80  3.000
 4KB  H8   C11  C12  119.37  3.000
 4KB  H8   C11  C10  120.27  3.000
 4KB  C12  C11  C10  120.36  3.000
 4KB  H9   C12  C13  121.19  3.000
 4KB  H9   C12  C11  119.67  3.000
 4KB  C13  C12  C11  119.14  3.000
 4KB  H10  C15  C14  119.11  3.000
 4KB  H10  C15  C10  120.50  3.000
 4KB  C14  C15  C10  120.38  3.000
 4KB  H11  C14  C13  121.25  3.000
 4KB  H11  C14  C15  119.65  3.000
 4KB  C13  C14  C15  119.10  3.000
 4KB  S    C13  C14  119.33  3.000
 4KB  S    C13  C12  119.38  3.000
 4KB  C14  C13  C12  121.25  3.000
 4KB  O2   S    O1   120.11  3.000
 4KB  O2   S    N1   106.52  3.000
 4KB  O1   S    N1   106.60  3.000
 4KB  O2   S    C13  107.94  3.000
 4KB  O1   S    C13  107.97  3.000
 4KB  N1   S    C13  107.05  3.000
 4KB  H13  N1   H12  111.36  3.000
 4KB  H13  N1   S    113.77  3.000
 4KB  H12  N1   S    113.77  3.000
 4KB  C6   N    C5   112.99  3.000
 4KB  C6   N    C9   119.74  3.000
 4KB  C5   N    C9   124.90  3.000
 4KB  H14  C18  C17  119.09  3.000
 4KB  H14  C18  C8   119.43  3.000
 4KB  C17  C18  C8   121.48  3.000
 4KB  C16  C17  O17  116.28  3.000
 4KB  O17  C17  C18  124.12  3.000
 4KB  C16  C17  C18  119.60  3.000
 4KB  H15  O17  C17  110.86  3.000
 4KB  O16  C16  C17  121.82  3.000
 4KB  C17  C16  C3   118.98  3.000
 4KB  O16  C16  C3   119.21  3.000
 4KB  H16  O16  C16  110.64  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
 4KB  CONST_01  C18  C17  C16  C3     0.00   0.0  0
 4KB  CONST_02  C18  C8   C4   C3     0.00   0.0  0
 4KB  CONST_03  C17  C16  C3   C4     0.00   0.0  0
 4KB  CONST_04  C17  C18  C8   C4     0.00   0.0  0
 4KB  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 4KB  CONST_06  C13  C14  C15  C10    0.00   0.0  0
 4KB  CONST_07  C16  C3   C4   C8     0.00   0.0  0
 4KB  CONST_08  C16  C17  C18  C8     0.00   0.0  0
 4KB  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 4KB  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 4KB  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 4KB  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 4KB  CONST_13  O17  C17  C16  C3   180.00   0.0  0
 4KB  CONST_14  O16  C16  C3   C4   180.00   0.0  0
 4KB  CONST_15  C12  C11  C10  C9   180.00   0.0  0
 4KB  CONST_16  C14  C15  C10  C9   180.00   0.0  0
 4KB  CONST_17  O17  C17  C18  C8   180.00   0.0  0
 4KB  CONST_18  S    C13  C12  C11  180.00   0.0  0
 4KB  CONST_19  S    C13  C14  C15  180.00   0.0  0
 4KB  CONST_20  O16  C16  C17  C18  180.00   0.0  0
 4KB  CONST_22  C6   N    C9   C10  180.00   0.0  0
 4KB  CONST_23  H14  C18  C8   C4   180.00   0.0  0
 4KB  CONST_24  H9   C12  C11  C10  180.00   0.0  0
 4KB  CONST_25  H11  C14  C15  C10  180.00   0.0  0
 4KB  CONST_26  H1   C3   C4   C5     0.00   0.0  0
 4KB  CONST_27  H10  C15  C10  C11  180.00   0.0  0
 4KB  CONST_28  H8   C11  C10  C15  180.00   0.0  0
 4KB  CONST_30  O    C9   N    C6     0.00   0.0  0
 4KB  Var_01    N    C5   C4   C3   166.58  30.0  1
 4KB  Var_02    C6   N    C5   C4    47.70  30.0  1
 4KB  Var_03    C6   C7   C8   C4   -17.87  30.0  1
 4KB  Var_04    C7   C6   N    C5   -67.22  30.0  1
 4KB  Var_05    N    C6   C7   C8    49.15  30.0  1
 4KB  Var_06    N    C9   C10  C11  132.36  30.0  3
 4KB  Var_07    N1   S    C13  C12   88.57  30.0  2
 4KB  Var_08    H12  N1   S    C13   64.60  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
 4KB  plan-1  C9   0.020
 4KB  plan-1  C10  0.020
 4KB  plan-1  C11  0.020
 4KB  plan-1  C12  0.020
 4KB  plan-1  C15  0.020
 4KB  plan-1  C14  0.020
 4KB  plan-1  C13  0.020
 4KB  plan-1  S    0.020
 4KB  plan-1  H8   0.020
 4KB  plan-1  H9   0.020
 4KB  plan-1  H10  0.020
 4KB  plan-1  H11  0.020
 4KB  plan-2  C3   0.020
 4KB  plan-2  C4   0.020
 4KB  plan-2  C5   0.020
 4KB  plan-2  C7   0.020
 4KB  plan-2  C8   0.020
 4KB  plan-2  C18  0.020
 4KB  plan-2  C17  0.020
 4KB  plan-2  O17  0.020
 4KB  plan-2  C16  0.020
 4KB  plan-2  O16  0.020
 4KB  plan-2  H1   0.020
 4KB  plan-2  H14  0.020
 4KB  plan-3  C9   0.020
 4KB  plan-3  C10  0.020
 4KB  plan-3  C5   0.020
 4KB  plan-3  C6   0.020
 4KB  plan-3  O    0.020
 4KB  plan-3  N    0.020

