# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:34:21 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(/C=C/CNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
#
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
 IQB  IQB  N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide  ligand  47  27  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IQB
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
 IQB  C1    C   CR6   0  -0.262  -0.0070   0.9282   5.4251
 IQB  C2    C   CR16  0  -0.234  -0.5667   2.1527   5.1685
 IQB  C3    C   CR16  0  -0.251  -1.9441   2.3721   5.3556
 IQB  C4    C   CR16  0  -0.280  -2.7422   1.3509   5.7834
 IQB  C5    C   CR66  0  -0.016  -2.1898   0.0792   6.0469
 IQB  C6    C   CR16  0  -0.074  -3.0088  -0.9888   6.4812
 IQB  N7    N   N     0  -0.401  -2.5691  -2.1885   6.7400
 IQB  C8    C   CR16  0  -0.066  -1.2471  -2.4109   6.5879
 IQB  C9    C   CR16  0  -0.407  -0.3488  -1.4642   6.1785
 IQB  C10   C   CR66  0   0.294  -0.8032  -0.1594   5.8817
 IQB  S     S   S     0   1.371   1.7328   0.7312   5.1069
 IQB  O1    O   OS    0  -0.652   2.3570   0.0729   6.2423
 IQB  O2    O   OS    0  -0.644   2.2360   2.0197   4.6643
 IQB  N1'   N   NC1   0  -0.734   1.8586  -0.3033   3.8381
 IQB  C2'   C   CH2   0  -0.296   1.2117   0.0407   2.5750
 IQB  C3'   C   CH2   0  -0.269   1.7752  -0.8341   1.4660
 IQB  N4'   N   NH1   0  -0.604   1.1431  -0.4961   0.2079
 IQB  C5'   C   CH2   0  -0.315   1.5222  -1.3900  -0.8726
 IQB  C6'   C   C1    0  -0.238   0.7742  -1.0540  -2.1211
 IQB  C7'   C   C1    0  -0.289   1.3613  -0.8444  -3.3000
 IQB  C1'   C   CR6   0   0.158   0.6978  -0.5433  -4.5712
 IQB  C2B   C   CR16  0  -0.312   1.4787  -0.3911  -5.7180
 IQB  C3B   C   CR16  0  -0.214   0.9135  -0.1099  -6.9530
 IQB  C4'   C   CR6   0  -0.131  -0.4623   0.0246  -7.0464
 IQB  BR4'  BR  BR    0  -0.047  -1.2526   0.4068  -8.7179
 IQB  C5B   C   CR16  0  -0.202  -1.2689  -0.1177  -5.9242
 IQB  C6B   C   CR16  0  -0.325  -0.6867  -0.3997  -4.7008
 IQB  H2    H   HCR6  0   0.297   0.0454   2.9711   4.8167
 IQB  H3    H   HCR6  0   0.282  -2.3561   3.3500   5.1499
 IQB  H4    H   HCR6  0   0.278  -3.8051   1.5014   5.9247
 IQB  H6    H   HCR6  0   0.278  -4.0726  -0.8092   6.6076
 IQB  H8    H   HCR6  0   0.277  -0.9043  -3.4124   6.8167
 IQB  H9    H   HCR6  0   0.269   0.6921  -1.7420   6.1199
 IQB  HN1   H   HNC1  0   0.416   1.7481  -1.2741   4.1126
 IQB  H2'1  H   HCH2  0   0.261   1.4205   1.0888   2.3561
 IQB  H2'2  H   HCH2  0   0.244   0.1256  -0.0822   2.6261
 IQB  H3'1  H   HCH2  0   0.234   1.5550  -1.8830   1.6871
 IQB  H3'2  H   HCH2  0   0.213   2.8702  -0.7370   1.4485
 IQB  HN4   H   HNH1  0   0.347   1.4004   0.4500  -0.0487
 IQB  H5'1  H   HCH2  0   0.240   1.2560  -2.4084  -0.5674
 IQB  H5'2  H   HCH2  0   0.216   2.6044  -1.3992  -1.0717
 IQB  H6'   H   H     0   0.254  -0.3057  -0.9990  -2.0178
 IQB  H7'   H   H     0   0.248   2.4454  -0.9028  -3.3525
 IQB  H2'   H   HCR6  0   0.265   2.5548  -0.4936  -5.6483
 IQB  H3'   H   HCR6  0   0.280   1.5487   0.0001  -7.8216
 IQB  H5'   H   HCR6  0   0.281  -2.3433  -0.0127  -5.9933
 IQB  H6B   H   HCR6  0   0.264  -1.3338  -0.5049  -3.8398

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
 IQB  C1   C2    aromatic  1.371  0.020  1.371
 IQB  C1   C10   aromatic  1.423  0.020  1.423
 IQB  C1   S     single    1.780  0.020  1.780
 IQB  C2   C3    aromatic  1.407  0.020  1.407
 IQB  C2   H2    single    0.930  0.020  1.080
 IQB  C3   C4    aromatic  1.365  0.020  1.365
 IQB  C3   H3    single    0.930  0.020  1.080
 IQB  C4   C5    aromatic  1.411  0.020  1.411
 IQB  C4   H4    single    0.930  0.020  1.080
 IQB  C5   C6    aromatic  1.414  0.020  1.414
 IQB  C5   C10   aromatic  1.417  0.020  1.417
 IQB  C6   N7    aromatic  1.304  0.020  1.304
 IQB  C6   H6    single    0.930  0.020  1.080
 IQB  N7   C8    aromatic  1.349  0.020  1.349
 IQB  C8   C9    aromatic  1.368  0.020  1.368
 IQB  C8   H8    single    0.930  0.020  1.080
 IQB  C9   C10   aromatic  1.413  0.020  1.413
 IQB  C9   H9    single    0.930  0.020  1.080
 IQB  S    O1    double    1.453  0.020  1.453
 IQB  S    O2    double    1.452  0.020  1.452
 IQB  S    N1'   single    1.642  0.020  1.642
 IQB  N1'  C2'   single    1.460  0.020  1.460
 IQB  N1'  HN1   single    0.890  0.020  1.040
 IQB  C2'  C3'   single    1.521  0.020  1.521
 IQB  C2'  H2'1  single    0.970  0.020  1.090
 IQB  C2'  H2'2  single    0.970  0.020  1.090
 IQB  C3'  N4'   single    1.448  0.020  1.448
 IQB  C3'  H3'1  single    0.970  0.020  1.090
 IQB  C3'  H3'2  single    0.970  0.020  1.090
 IQB  N4'  C5'   single    1.453  0.020  1.453
 IQB  N4'  HN4   single    0.890  0.020  1.040
 IQB  C5'  C6'   single    1.494  0.020  1.494
 IQB  C5'  H5'1  single    0.970  0.020  1.090
 IQB  C5'  H5'2  single    0.970  0.020  1.090
 IQB  C6'  C7'   double    1.334  0.020  1.334
 IQB  C6'  H6'   single    0.930  0.020  1.080
 IQB  C7'  C1'   single    1.465  0.020  1.465
 IQB  C7'  H7'   single    0.930  0.020  1.080
 IQB  C1'  C2B   aromatic  1.396  0.020  1.396
 IQB  C1'  C6B   aromatic  1.398  0.020  1.398
 IQB  C2B  C3B   aromatic  1.387  0.020  1.387
 IQB  C2B  H2'   single    0.930  0.020  1.080
 IQB  C3B  C4'   aromatic  1.385  0.020  1.385
 IQB  C3B  H3'   single    0.930  0.020  1.080
 IQB  C4'  BR4'  single    1.888  0.020  1.888
 IQB  C4'  C5B   aromatic  1.389  0.020  1.389
 IQB  C5B  C6B   aromatic  1.384  0.020  1.384
 IQB  C5B  H5'   single    0.930  0.020  1.080
 IQB  C6B  H6B   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
 IQB  S     C1   C10   121.32  3.000
 IQB  S     C1   C2    117.69  3.000
 IQB  C10   C1   C2    120.95  3.000
 IQB  H2    C2   C3    118.65  3.000
 IQB  H2    C2   C1    120.41  3.000
 IQB  C3    C2   C1    120.94  3.000
 IQB  H3    C3   C4    120.91  3.000
 IQB  H3    C3   C2    119.26  3.000
 IQB  C4    C3   C2    119.82  3.000
 IQB  H4    C4   C5    119.02  3.000
 IQB  H4    C4   C3    120.72  3.000
 IQB  C5    C4   C3    120.26  3.000
 IQB  C10   C5   C6    118.38  3.000
 IQB  C10   C5   C4    120.87  3.000
 IQB  C6    C5   C4    120.75  3.000
 IQB  H6    C6   N7    117.35  3.000
 IQB  H6    C6   C5    118.55  3.000
 IQB  N7    C6   C5    124.10  3.000
 IQB  C8    N7   C6    117.37  3.000
 IQB  H8    C8   C9    119.70  3.000
 IQB  H8    C8   N7    116.02  3.000
 IQB  C9    C8   N7    124.28  3.000
 IQB  H9    C9   C10   122.44  3.000
 IQB  H9    C9   C8    118.15  3.000
 IQB  C10   C9   C8    119.39  3.000
 IQB  C9    C10  C5    116.47  3.000
 IQB  C9    C10  C1    126.38  3.000
 IQB  C5    C10  C1    117.15  3.000
 IQB  N1'   S    O2    107.27  3.000
 IQB  N1'   S    O1    106.58  3.000
 IQB  O2    S    O1    119.42  3.000
 IQB  N1'   S    C1    106.43  3.000
 IQB  O2    S    C1    107.16  3.000
 IQB  O1    S    C1    109.29  3.000
 IQB  HN1   N1'  C2'   114.27  3.000
 IQB  HN1   N1'  S     112.66  3.000
 IQB  C2'   N1'  S     119.08  3.000
 IQB  H2'2  C2'  H2'1  107.89  3.000
 IQB  H2'2  C2'  C3'   109.71  3.000
 IQB  H2'1  C2'  C3'   109.60  3.000
 IQB  H2'2  C2'  N1'   111.89  3.000
 IQB  H2'1  C2'  N1'   108.37  3.000
 IQB  C3'   C2'  N1'   109.34  3.000
 IQB  H3'2  C3'  H3'1  106.76  3.000
 IQB  H3'2  C3'  N4'   113.60  3.000
 IQB  H3'1  C3'  N4'   108.14  3.000
 IQB  H3'2  C3'  C2'   109.26  3.000
 IQB  H3'1  C3'  C2'   109.24  3.000
 IQB  N4'   C3'  C2'   109.73  3.000
 IQB  HN4   N4'  C5'   108.65  3.000
 IQB  HN4   N4'  C3'   109.09  3.000
 IQB  C5'   N4'  C3'   112.87  3.000
 IQB  H5'2  C5'  H5'1  106.35  3.000
 IQB  H5'2  C5'  C6'   110.07  3.000
 IQB  H5'1  C5'  C6'   108.67  3.000
 IQB  H5'2  C5'  N4'   113.35  3.000
 IQB  H5'1  C5'  N4'   107.54  3.000
 IQB  C6'   C5'  N4'   110.64  3.000
 IQB  H6'   C6'  C7'   120.92  3.000
 IQB  H6'   C6'  C5'   115.45  3.000
 IQB  C7'   C6'  C5'   123.63  3.000
 IQB  H7'   C7'  C1'   114.89  3.000
 IQB  H7'   C7'  C6'   118.25  3.000
 IQB  C1'   C7'  C6'   126.87  3.000
 IQB  C6B   C1'  C2B   117.82  3.000
 IQB  C6B   C1'  C7'   123.37  3.000
 IQB  C2B   C1'  C7'   118.81  3.000
 IQB  H2'   C2B  C3B   118.77  3.000
 IQB  H2'   C2B  C1'   119.51  3.000
 IQB  C3B   C2B  C1'   121.72  3.000
 IQB  H3'   C3B  C4'   121.27  3.000
 IQB  H3'   C3B  C2B   119.76  3.000
 IQB  C4'   C3B  C2B   118.97  3.000
 IQB  C5B   C4'  BR4'  119.52  3.000
 IQB  C5B   C4'  C3B   120.81  3.000
 IQB  BR4'  C4'  C3B   119.67  3.000
 IQB  H5'   C5B  C6B   119.61  3.000
 IQB  H5'   C5B  C4'   121.01  3.000
 IQB  C6B   C5B  C4'   119.38  3.000
 IQB  H6B   C6B  C5B   118.14  3.000
 IQB  H6B   C6B  C1'   120.56  3.000
 IQB  C5B   C6B  C1'   121.30  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
 IQB  CONST_01  C4    C3   C2   C1       0.00   0.0  0
 IQB  CONST_02  C4    C5   C10  C1       0.00   0.0  0
 IQB  CONST_03  C6    C5   C10  C1     180.00   0.0  0
 IQB  CONST_04  C8    C9   C10  C1     180.00   0.0  0
 IQB  CONST_05  C5    C10  C1   C2       0.00   0.0  0
 IQB  CONST_06  C9    C10  C1   C2     180.00   0.0  0
 IQB  CONST_07  C5    C4   C3   C2       0.00   0.0  0
 IQB  CONST_08  C10   C1   C2   C3       0.00   0.0  0
 IQB  CONST_09  C6    C5   C4   C3     180.00   0.0  0
 IQB  CONST_10  C10   C5   C4   C3       0.00   0.0  0
 IQB  CONST_11  N7    C6   C5   C4     180.00   0.0  0
 IQB  CONST_12  C9    C10  C5   C4     180.00   0.0  0
 IQB  CONST_13  C8    N7   C6   C5       0.00   0.0  0
 IQB  CONST_14  C8    C9   C10  C5       0.00   0.0  0
 IQB  CONST_15  C9    C10  C5   C6       0.00   0.0  0
 IQB  CONST_16  C9    C8   N7   C6       0.00   0.0  0
 IQB  CONST_17  C10   C5   C6   N7       0.00   0.0  0
 IQB  CONST_18  C10   C9   C8   N7       0.00   0.0  0
 IQB  CONST_19  C4'   C3B  C2B  C1'      0.00   0.0  0
 IQB  CONST_20  C4'   C5B  C6B  C1'      0.00   0.0  0
 IQB  CONST_21  C5B   C6B  C1'  C2B      0.00   0.0  0
 IQB  CONST_22  C5B   C4'  C3B  C2B      0.00   0.0  0
 IQB  CONST_23  C6B   C1'  C2B  C3B      0.00   0.0  0
 IQB  CONST_24  C6B   C5B  C4'  C3B      0.00   0.0  0
 IQB  CONST_25  S     C1   C2   C3     180.00   0.0  0
 IQB  CONST_26  S     C1   C10  C5     180.00   0.0  0
 IQB  CONST_27  S     C1   C10  C9       0.00   0.0  0
 IQB  CONST_28  C3B   C2B  C1'  C7'    180.00   0.0  0
 IQB  CONST_29  C5B   C6B  C1'  C7'    180.00   0.0  0
 IQB  CONST_30  BR4'  C4'  C3B  C2B    180.00   0.0  0
 IQB  CONST_31  C6B   C5B  C4'  BR4'   180.00   0.0  0
 IQB  CONST_32  H3    C3   C2   C1     180.00   0.0  0
 IQB  CONST_33  H9    C9   C10  C1       0.00   0.0  0
 IQB  CONST_34  H4    C4   C3   C2     180.00   0.0  0
 IQB  CONST_35  H2    C2   C3   C4     180.00   0.0  0
 IQB  CONST_36  H6    C6   C5   C4       0.00   0.0  0
 IQB  CONST_37  H8    C8   N7   C6     180.00   0.0  0
 IQB  CONST_38  H3'   C3B  C2B  C1'    180.00   0.0  0
 IQB  CONST_39  H5'   C5B  C6B  C1'    180.00   0.0  0
 IQB  CONST_40  H6B   C6B  C1'  C2B    180.00   0.0  0
 IQB  CONST_41  H2'   C2B  C3B  C4'    180.00   0.0  0
 IQB  Var_01    O1    S    C1   C2     133.27  30.0  2
 IQB  Var_02    C2B   C1'  C7'  C6'   -178.19  30.0  2
 IQB  Var_03    C1'   C7'  C6'  C5'    178.43   0.0  2
 IQB  Var_04    C2'   N1'  S    C1      58.18  30.0  3
 IQB  Var_05    C3'   C2'  N1'  S      164.18  30.0  3
 IQB  Var_06    N4'   C3'  C2'  N1'   -179.77  30.0  3
 IQB  Var_07    C5'   N4'  C3'  C2'   -173.60  30.0  3
 IQB  Var_08    C6'   C5'  N4'  C3'    176.21  30.0  3
 IQB  Var_09    C7'   C6'  C5'  N4'    128.07  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
 IQB  plan-1  C7'   0.020
 IQB  plan-1  C1'   0.020
 IQB  plan-1  C2B   0.020
 IQB  plan-1  C3B   0.020
 IQB  plan-1  C4'   0.020
 IQB  plan-1  BR4'  0.020
 IQB  plan-1  C5B   0.020
 IQB  plan-1  C6B   0.020
 IQB  plan-1  H2'   0.020
 IQB  plan-1  H3'   0.020
 IQB  plan-1  H5'   0.020
 IQB  plan-1  H6B   0.020
 IQB  plan-2  C1    0.020
 IQB  plan-2  C2    0.020
 IQB  plan-2  C3    0.020
 IQB  plan-2  C4    0.020
 IQB  plan-2  C5    0.020
 IQB  plan-2  C6    0.020
 IQB  plan-2  N7    0.020
 IQB  plan-2  C8    0.020
 IQB  plan-2  C9    0.020
 IQB  plan-2  C10   0.020
 IQB  plan-2  S     0.020
 IQB  plan-2  H2    0.020
 IQB  plan-2  H3    0.020
 IQB  plan-2  H4    0.020
 IQB  plan-2  H6    0.020
 IQB  plan-2  H8    0.020
 IQB  plan-2  H9    0.020
 IQB  plan-3  C5'   0.020
 IQB  plan-3  C6'   0.020
 IQB  plan-3  C7'   0.020
 IQB  plan-3  C1'   0.020
 IQB  plan-3  H6'   0.020
 IQB  plan-3  H7'   0.020

