# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:36:52 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O
#
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
 4KD  4KD  4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide  ligand  46  26  .  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_4KD
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
 4KD  C3   C  CR16  0  -0.422  -2.6003  -1.1643   0.6819
 4KD  C4   C  CR6   0   0.036  -2.2820   0.1978   0.6417
 4KD  C9   C  C     0   0.531   0.4164   2.3489   0.1461
 4KD  C10  C  CR6   0  -0.070   1.5795   1.4048   0.1049
 4KD  C5   C  CH2   0  -0.343  -0.9859   0.6464   1.2764
 4KD  C6   C  CH2   0  -0.343  -1.7718   2.9206   1.0146
 4KD  C7   C  CH2   0  -0.493  -2.8441   2.5643  -0.0005
 4KD  C8   C  CR6   0   0.073  -3.1529   1.0909   0.0443
 4KD  O    O  O     0  -0.477   0.5018   3.4119  -0.4521
 4KD  C11  C  CR16  0  -0.256   2.1335   1.0824  -1.1299
 4KD  C12  C  CR16  0  -0.224   3.2630   0.2851  -1.2036
 4KD  C15  C  CR16  0  -0.242   2.1823   0.9474   1.2727
 4KD  C14  C  CR16  0  -0.222   3.3282   0.1709   1.2119
 4KD  C13  C  CR6   0  -0.206   3.8558  -0.1576  -0.0287
 4KD  S    S  S     0   1.367   5.3426  -1.1251  -0.1178
 4KD  N1   N  NC2   0  -0.879   6.6056  -0.0758  -0.0917
 4KD  O1   O  OS    0  -0.654   5.4366  -1.9139   1.0983
 4KD  O2   O  OS    0  -0.655   5.3719  -1.7748  -1.4166
 4KD  N    N  NT    0  -0.454  -0.6518   2.0027   0.8909
 4KD  C18  C  CR16  0  -0.436  -4.3364   0.6070  -0.5272
 4KD  C17  C  CR6   0   0.315  -4.6538  -0.7368  -0.5002
 4KD  C16  C  CR6   0   0.313  -3.7677  -1.6431   0.1221
 4KD  H1   H  HCR6  0   0.276  -1.9047  -1.8428   1.1610
 4KD  H2   H  HCH2  0   0.268  -1.0649   0.5859   2.3671
 4KD  H3   H  HCH2  0   0.279  -0.1899  -0.0359   0.9844
 4KD  H4   H  HCH2  0   0.271  -1.4275   3.9433   0.8872
 4KD  H5   H  HCH2  0   0.261  -2.1639   2.8282   2.0308
 4KD  H6   H  HCH2  0   0.255  -3.7464   3.1458   0.2011
 4KD  H7   H  HCH2  0   0.253  -2.5078   2.8499  -1.0018
 4KD  H8   H  HCR6  0   0.278   1.6736   1.4371  -2.0425
 4KD  H9   H  HCR6  0   0.289   3.6702   0.0204  -2.1697
 4KD  H10  H  HCR6  0   0.282   1.7701   1.2018   2.2407
 4KD  H11  H  HCR6  0   0.290   3.7901  -0.1728   2.1272
 4KD  H12  H  HNC2  0   0.419   6.6810   0.4534   0.7700
 4KD  H13  H  HNC2  0   0.419   6.6511   0.5306  -0.9037
 4KD  H14  H  HCR6  0   0.276  -5.0091   1.3167  -0.9936
 4KD  O4   O  O2    0  -0.465  -5.7675  -1.2811  -1.0263
 4KD  O3   O  O2    0  -0.465  -4.1494  -2.9344   0.1084
 4KD  C1   C  CH3   0  -0.437  -6.6831  -0.4222  -1.6732
 4KD  C2   C  CH3   0  -0.437  -3.2983  -3.8836   0.7163
 4KD  H15  H  HCH3  0   0.227  -6.2288   0.0928  -2.5243
 4KD  H16  H  HCH3  0   0.260  -7.4947  -1.0495  -2.0339
 4KD  H17  H  HCH3  0   0.227  -7.0940   0.3268  -0.9905
 4KD  H18  H  HCH3  0   0.227  -2.3165  -3.9184   0.2361
 4KD  H19  H  HCH3  0   0.227  -3.1606  -3.6847   1.7826
 4KD  H20  H  HCH3  0   0.260  -3.7801  -4.8513   0.6001

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
 4KD  C3   C16  aromatic  1.380  0.020  1.380
 4KD  C3   C4   aromatic  1.399  0.020  1.399
 4KD  C5   C4   single    1.511  0.020  1.511
 4KD  C5   N    single    1.449  0.020  1.449
 4KD  C16  C17  aromatic  1.412  0.020  1.412
 4KD  O    C9   double    1.223  0.020  1.223
 4KD  C4   C8   aromatic  1.383  0.020  1.383
 4KD  N    C9   single    1.347  0.020  1.347
 4KD  N    C6   single    1.453  0.020  1.453
 4KD  C9   C10  single    1.499  0.020  1.499
 4KD  C17  C18  aromatic  1.381  0.020  1.381
 4KD  C8   C18  aromatic  1.401  0.020  1.401
 4KD  C8   C7   single    1.506  0.020  1.506
 4KD  C6   C7   single    1.519  0.020  1.519
 4KD  C10  C11  aromatic  1.391  0.020  1.391
 4KD  C10  C15  aromatic  1.392  0.020  1.392
 4KD  C11  C12  aromatic  1.385  0.020  1.385
 4KD  C15  C14  aromatic  1.386  0.020  1.386
 4KD  C12  C13  aromatic  1.388  0.020  1.388
 4KD  C14  C13  aromatic  1.388  0.020  1.388
 4KD  C13  S    single    1.776  0.020  1.776
 4KD  N1   S    single    1.642  0.020  1.642
 4KD  O1   S    double    1.453  0.020  1.453
 4KD  S    O2   double    1.453  0.020  1.453
 4KD  C3   H1   single    0.930  0.020  1.080
 4KD  C5   H2   single    0.970  0.020  1.090
 4KD  C5   H3   single    0.970  0.020  1.090
 4KD  C6   H4   single    0.970  0.020  1.090
 4KD  C6   H5   single    0.970  0.020  1.090
 4KD  C7   H6   single    0.970  0.020  1.090
 4KD  C7   H7   single    0.970  0.020  1.090
 4KD  C11  H8   single    0.930  0.020  1.080
 4KD  C12  H9   single    0.930  0.020  1.080
 4KD  C15  H10  single    0.930  0.020  1.080
 4KD  C14  H11  single    0.930  0.020  1.080
 4KD  N1   H12  single    0.890  0.020  1.040
 4KD  N1   H13  single    0.890  0.020  1.040
 4KD  C18  H14  single    0.930  0.020  1.080
 4KD  C17  O4   single    1.347  0.020  1.347
 4KD  C16  O3   single    1.347  0.020  1.347
 4KD  O4   C1   single    1.412  0.020  1.412
 4KD  O3   C2   single    1.412  0.020  1.412
 4KD  C1   H15  single    0.970  0.020  1.090
 4KD  C1   H16  single    0.970  0.020  1.090
 4KD  C1   H17  single    0.970  0.020  1.090
 4KD  C2   H18  single    0.970  0.020  1.090
 4KD  C2   H19  single    0.970  0.020  1.090
 4KD  C2   H20  single    0.970  0.020  1.090

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
 4KD  H1   C3   C16  120.33  3.000
 4KD  H1   C3   C4   118.45  3.000
 4KD  C16  C3   C4   121.22  3.000
 4KD  C8   C4   C5   121.99  3.000
 4KD  C8   C4   C3   119.85  3.000
 4KD  C5   C4   C3   118.16  3.000
 4KD  N    C9   O    123.30  3.000
 4KD  N    C9   C10  117.94  3.000
 4KD  O    C9   C10  118.69  3.000
 4KD  C15  C10  C11  119.74  3.000
 4KD  C15  C10  C9   121.35  3.000
 4KD  C11  C10  C9   118.65  3.000
 4KD  H3   C5   H2   106.58  3.000
 4KD  H3   C5   N    110.29  3.000
 4KD  H2   C5   N    109.47  3.000
 4KD  H3   C5   C4   109.18  3.000
 4KD  H2   C5   C4   109.88  3.000
 4KD  N    C5   C4   111.34  3.000
 4KD  H5   C6   H4   107.59  3.000
 4KD  H5   C6   N    107.59  3.000
 4KD  H4   C6   N    109.89  3.000
 4KD  H5   C6   C7   110.38  3.000
 4KD  H4   C6   C7   111.47  3.000
 4KD  N    C6   C7   109.82  3.000
 4KD  H7   C7   H6   106.49  3.000
 4KD  H7   C7   C8   110.21  3.000
 4KD  H6   C7   C8   110.24  3.000
 4KD  H7   C7   C6   109.48  3.000
 4KD  H6   C7   C6   109.57  3.000
 4KD  C8   C7   C6   110.75  3.000
 4KD  C18  C8   C7   119.94  3.000
 4KD  C7   C8   C4   121.03  3.000
 4KD  C18  C8   C4   119.03  3.000
 4KD  H8   C11  C12  119.39  3.000
 4KD  H8   C11  C10  120.23  3.000
 4KD  C12  C11  C10  120.37  3.000
 4KD  H9   C12  C13  121.15  3.000
 4KD  H9   C12  C11  119.72  3.000
 4KD  C13  C12  C11  119.13  3.000
 4KD  H10  C15  C14  119.07  3.000
 4KD  H10  C15  C10  120.55  3.000
 4KD  C14  C15  C10  120.37  3.000
 4KD  H11  C14  C13  121.28  3.000
 4KD  H11  C14  C15  119.62  3.000
 4KD  C13  C14  C15  119.10  3.000
 4KD  S    C13  C14  119.48  3.000
 4KD  S    C13  C12  119.25  3.000
 4KD  C14  C13  C12  121.25  3.000
 4KD  O2   S    O1   120.29  3.000
 4KD  O2   S    N1   106.53  3.000
 4KD  O1   S    N1   106.49  3.000
 4KD  O2   S    C13  107.78  3.000
 4KD  O1   S    C13  107.94  3.000
 4KD  N1   S    C13  107.16  3.000
 4KD  H13  N1   H12  111.39  3.000
 4KD  H13  N1   S    113.81  3.000
 4KD  H12  N1   S    113.84  3.000
 4KD  C6   N    C5   113.00  3.000
 4KD  C6   N    C9   119.72  3.000
 4KD  C5   N    C9   124.77  3.000
 4KD  H14  C18  C17  120.21  3.000
 4KD  H14  C18  C8   118.30  3.000
 4KD  C17  C18  C8   121.50  3.000
 4KD  O4   C17  C16  115.58  3.000
 4KD  O4   C17  C18  125.15  3.000
 4KD  C16  C17  C18  119.27  3.000
 4KD  O3   C16  C17  115.67  3.000
 4KD  O3   C16  C3   125.20  3.000
 4KD  C17  C16  C3   119.13  3.000
 4KD  C1   O4   C17  117.99  3.000
 4KD  C2   O3   C16  117.98  3.000
 4KD  H17  C1   H16  108.77  3.000
 4KD  H17  C1   H15  108.63  3.000
 4KD  H16  C1   H15  108.88  3.000
 4KD  H17  C1   O4   111.97  3.000
 4KD  H16  C1   O4   106.56  3.000
 4KD  H15  C1   O4   111.93  3.000
 4KD  H20  C2   H19  108.78  3.000
 4KD  H20  C2   H18  108.82  3.000
 4KD  H19  C2   H18  108.72  3.000
 4KD  H20  C2   O3   106.56  3.000
 4KD  H19  C2   O3   111.93  3.000
 4KD  H18  C2   O3   111.93  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
 4KD  CONST_01  C18  C17  C16  C3     0.00   0.0  0
 4KD  CONST_02  C18  C8   C4   C3     0.00   0.0  0
 4KD  CONST_03  C17  C16  C3   C4     0.00   0.0  0
 4KD  CONST_04  C17  C18  C8   C4     0.00   0.0  0
 4KD  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 4KD  CONST_06  C13  C14  C15  C10    0.00   0.0  0
 4KD  CONST_07  C16  C3   C4   C8     0.00   0.0  0
 4KD  CONST_08  C16  C17  C18  C8     0.00   0.0  0
 4KD  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 4KD  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 4KD  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 4KD  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 4KD  CONST_13  O4   C17  C16  C3   180.00   0.0  0
 4KD  CONST_14  O3   C16  C3   C4   180.00   0.0  0
 4KD  CONST_15  C12  C11  C10  C9   180.00   0.0  0
 4KD  CONST_16  C14  C15  C10  C9   180.00   0.0  0
 4KD  CONST_17  O4   C17  C18  C8   180.00   0.0  0
 4KD  CONST_18  S    C13  C12  C11  180.00   0.0  0
 4KD  CONST_19  S    C13  C14  C15  180.00   0.0  0
 4KD  CONST_20  O3   C16  C17  C18  180.00   0.0  0
 4KD  CONST_22  C6   N    C9   C10  180.00   0.0  0
 4KD  CONST_23  H14  C18  C8   C4   180.00   0.0  0
 4KD  CONST_24  H9   C12  C11  C10  180.00   0.0  0
 4KD  CONST_25  H11  C14  C15  C10  180.00   0.0  0
 4KD  CONST_26  H1   C3   C4   C5     0.00   0.0  0
 4KD  CONST_27  H10  C15  C10  C11  180.00   0.0  0
 4KD  CONST_28  H8   C11  C10  C15  180.00   0.0  0
 4KD  CONST_30  O    C9   N    C6     0.00   0.0  0
 4KD  Var_01    N    C5   C4   C3   166.78  30.0  1
 4KD  Var_02    C6   N    C5   C4    47.44  30.0  1
 4KD  Var_03    C6   C7   C8   C4   -17.47  30.0  1
 4KD  Var_04    C7   C6   N    C5   -67.10  30.0  1
 4KD  Var_05    N    C6   C7   C8    48.98  30.0  1
 4KD  Var_06    N    C9   C10  C11  132.33  30.0  2
 4KD  Var_07    N1   S    C13  C12   89.58  30.0  2
 4KD  Var_08    H12  N1   S    C13   63.95  30.0  3
 4KD  Var_09    H15  C1   O4   C17   60.35  30.0  3
 4KD  Var_10    H18  C2   O3   C16  -61.19  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
 4KD  plan-1  C9   0.020
 4KD  plan-1  C10  0.020
 4KD  plan-1  C11  0.020
 4KD  plan-1  C12  0.020
 4KD  plan-1  C15  0.020
 4KD  plan-1  C14  0.020
 4KD  plan-1  C13  0.020
 4KD  plan-1  S    0.020
 4KD  plan-1  H8   0.020
 4KD  plan-1  H9   0.020
 4KD  plan-1  H10  0.020
 4KD  plan-1  H11  0.020
 4KD  plan-2  C3   0.020
 4KD  plan-2  C4   0.020
 4KD  plan-2  C5   0.020
 4KD  plan-2  C7   0.020
 4KD  plan-2  C8   0.020
 4KD  plan-2  C18  0.020
 4KD  plan-2  C17  0.020
 4KD  plan-2  C16  0.020
 4KD  plan-2  H1   0.020
 4KD  plan-2  H14  0.020
 4KD  plan-2  O4   0.020
 4KD  plan-2  O3   0.020
 4KD  plan-3  C9   0.020
 4KD  plan-3  C10  0.020
 4KD  plan-3  C5   0.020
 4KD  plan-3  C6   0.020
 4KD  plan-3  O    0.020
 4KD  plan-3  N    0.020

