# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:17:27 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(2-aminoethyl)isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN[S](=O)(=O)c1cccc2cnccc12
#
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
 IQU  IQU  N-(2-aminoethyl)isoquinoline-5-sulfonamide  ligand  30  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IQU
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
 IQU  C1    C  CR6   0  -0.263  -0.3727  -0.9322   0.0037
 IQU  C2    C  CR16  0  -0.235  -0.5266  -1.8146   1.0414
 IQU  C3    C  CR16  0  -0.252  -1.6228  -1.7160   1.9181
 IQU  C4    C  CR16  0  -0.281  -2.5397  -0.7196   1.7481
 IQU  C5    C  CR66  0  -0.016  -2.3980   0.2055   0.6917
 IQU  C6    C  CR16  0  -0.074  -3.3368   1.2481   0.5137
 IQU  N7    N  N     0  -0.401  -3.2679   2.1398  -0.4347
 IQU  C8    C  CR16  0  -0.066  -2.2373   2.0454  -1.3002
 IQU  C9    C  CR16  0  -0.408  -1.2666   1.0835  -1.2412
 IQU  C10   C  CR66  0   0.294  -1.3126   0.1136  -0.2141
 IQU  S     S  S     0   1.372   1.0715  -1.1065  -1.0212
 IQU  O1    O  OS    0  -0.645   1.8014  -2.2652  -0.5375
 IQU  O2    O  OS    0  -0.654   0.6744  -1.0463  -2.4182
 IQU  N1'   N  NC1   0  -0.732   2.0058   0.2120  -0.7375
 IQU  C2'   C  CH2   0  -0.286   2.4314   0.5003   0.6298
 IQU  C3'   C  CH2   0  -0.291   3.5655   1.5133   0.6059
 IQU  N4'   N  NH2   0  -0.801   3.9592   1.8250   1.9680
 IQU  H2    H  HCR6  0   0.298   0.1989  -2.6000   1.1996
 IQU  H3    H  HCR6  0   0.282  -1.7216  -2.4293   2.7239
 IQU  H4    H  HCR6  0   0.279  -3.3828  -0.6241   2.4207
 IQU  H6    H  HCR6  0   0.278  -4.1694   1.3203   1.2077
 IQU  H8    H  HCR6  0   0.277  -2.2046   2.7912  -2.0847
 IQU  H9    H  HCR6  0   0.270  -0.5046   1.0824  -2.0047
 IQU  H1'   H  HNC1  0   0.414   1.7041   1.0278  -1.2601
 IQU  H2'1  H  HCH2  0   0.261   2.7825  -0.4204   1.0940
 IQU  H2'2  H  HCH2  0   0.238   1.6005   0.8838   1.2333
 IQU  H3'1  H  HCH2  0   0.206   3.2532   2.3899   0.0207
 IQU  H3'2  H  HCH2  0   0.236   4.4175   1.0749   0.0836
 IQU  H4'1  H  HNH2  0   0.356   4.8000   2.3868   1.9554
 IQU  H4'2  H  HNH2  0   0.345   3.2506   2.4013   2.4048

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
 IQU  C1   C2    aromatic  1.371  0.020  1.371
 IQU  C1   C10   aromatic  1.423  0.020  1.423
 IQU  C1   S     single    1.779  0.020  1.779
 IQU  C2   C3    aromatic  1.407  0.020  1.407
 IQU  C2   H2    single    0.930  0.020  1.080
 IQU  C3   C4    aromatic  1.365  0.020  1.365
 IQU  C3   H3    single    0.930  0.020  1.080
 IQU  C4   C5    aromatic  1.411  0.020  1.411
 IQU  C4   H4    single    0.930  0.020  1.080
 IQU  C5   C6    aromatic  1.414  0.020  1.414
 IQU  C5   C10   aromatic  1.417  0.020  1.417
 IQU  C6   N7    aromatic  1.304  0.020  1.304
 IQU  C6   H6    single    0.930  0.020  1.080
 IQU  N7   C8    aromatic  1.349  0.020  1.349
 IQU  C8   C9    aromatic  1.368  0.020  1.368
 IQU  C8   H8    single    0.930  0.020  1.080
 IQU  C9   C10   aromatic  1.413  0.020  1.413
 IQU  C9   H9    single    0.930  0.020  1.080
 IQU  S    O1    double    1.452  0.020  1.452
 IQU  S    O2    double    1.454  0.020  1.454
 IQU  S    N1'   single    1.641  0.020  1.641
 IQU  N1'  C2'   single    1.461  0.020  1.461
 IQU  N1'  H1'   single    0.890  0.020  1.040
 IQU  C2'  C3'   single    1.521  0.020  1.521
 IQU  C2'  H2'1  single    0.970  0.020  1.090
 IQU  C2'  H2'2  single    0.970  0.020  1.090
 IQU  C3'  N4'   single    1.452  0.020  1.452
 IQU  C3'  H3'1  single    0.970  0.020  1.090
 IQU  C3'  H3'2  single    0.970  0.020  1.090
 IQU  N4'  H4'1  single    0.890  0.020  1.040
 IQU  N4'  H4'2  single    0.890  0.020  1.040

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
 IQU  S     C1   C10   121.32  3.000
 IQU  S     C1   C2    117.65  3.000
 IQU  C10   C1   C2    120.99  3.000
 IQU  H2    C2   C3    118.86  3.000
 IQU  H2    C2   C1    120.21  3.000
 IQU  C3    C2   C1    120.93  3.000
 IQU  H3    C3   C4    120.88  3.000
 IQU  H3    C3   C2    119.32  3.000
 IQU  C4    C3   C2    119.80  3.000
 IQU  H4    C4   C5    119.04  3.000
 IQU  H4    C4   C3    120.68  3.000
 IQU  C5    C4   C3    120.29  3.000
 IQU  C10   C5   C6    118.42  3.000
 IQU  C10   C5   C4    120.86  3.000
 IQU  C6    C5   C4    120.72  3.000
 IQU  H6    C6   N7    117.38  3.000
 IQU  H6    C6   C5    118.52  3.000
 IQU  N7    C6   C5    124.11  3.000
 IQU  C8    N7   C6    117.34  3.000
 IQU  H8    C8   C9    119.61  3.000
 IQU  H8    C8   N7    116.07  3.000
 IQU  C9    C8   N7    124.31  3.000
 IQU  H9    C9   C10   122.45  3.000
 IQU  H9    C9   C8    118.13  3.000
 IQU  C10   C9   C8    119.39  3.000
 IQU  C9    C10  C5    116.43  3.000
 IQU  C9    C10  C1    126.45  3.000
 IQU  C5    C10  C1    117.12  3.000
 IQU  N1'   S    O2    106.77  3.000
 IQU  N1'   S    O1    107.30  3.000
 IQU  O2    S    O1    119.37  3.000
 IQU  N1'   S    C1    106.49  3.000
 IQU  O2    S    C1    109.14  3.000
 IQU  O1    S    C1    107.11  3.000
 IQU  H1'   N1'  C2'   114.20  3.000
 IQU  H1'   N1'  S     112.81  3.000
 IQU  C2'   N1'  S     119.10  3.000
 IQU  H2'2  C2'  H2'1  107.78  3.000
 IQU  H2'2  C2'  C3'   109.93  3.000
 IQU  H2'1  C2'  C3'   109.23  3.000
 IQU  H2'2  C2'  N1'   111.32  3.000
 IQU  H2'1  C2'  N1'   109.02  3.000
 IQU  C3'   C2'  N1'   109.51  3.000
 IQU  H3'2  C3'  H3'1  106.71  3.000
 IQU  H3'2  C3'  N4'   108.88  3.000
 IQU  H3'1  C3'  N4'   113.91  3.000
 IQU  H3'2  C3'  C2'   108.79  3.000
 IQU  H3'1  C3'  C2'   109.13  3.000
 IQU  N4'   C3'  C2'   109.30  3.000
 IQU  H4'2  N4'  H4'1  105.73  3.000
 IQU  H4'2  N4'  C3'   109.71  3.000
 IQU  H4'1  N4'  C3'   109.45  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
 IQU  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 IQU  CONST_02  C4    C5   C10  C1     0.00   0.0  0
 IQU  CONST_03  C6    C5   C10  C1   180.00   0.0  0
 IQU  CONST_04  C8    C9   C10  C1   180.00   0.0  0
 IQU  CONST_05  C5    C10  C1   C2     0.00   0.0  0
 IQU  CONST_06  C9    C10  C1   C2   180.00   0.0  0
 IQU  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 IQU  CONST_08  C10   C1   C2   C3     0.00   0.0  0
 IQU  CONST_09  C6    C5   C4   C3   180.00   0.0  0
 IQU  CONST_10  C10   C5   C4   C3     0.00   0.0  0
 IQU  CONST_11  N7    C6   C5   C4   180.00   0.0  0
 IQU  CONST_12  C9    C10  C5   C4   180.00   0.0  0
 IQU  CONST_13  C8    N7   C6   C5     0.00   0.0  0
 IQU  CONST_14  C8    C9   C10  C5     0.00   0.0  0
 IQU  CONST_15  C9    C10  C5   C6     0.00   0.0  0
 IQU  CONST_16  C9    C8   N7   C6     0.00   0.0  0
 IQU  CONST_17  C10   C5   C6   N7     0.00   0.0  0
 IQU  CONST_18  C10   C9   C8   N7     0.00   0.0  0
 IQU  CONST_19  S     C1   C2   C3   180.00   0.0  0
 IQU  CONST_20  S     C1   C10  C5   180.00   0.0  0
 IQU  CONST_21  S     C1   C10  C9     0.00   0.0  0
 IQU  CONST_22  H3    C3   C2   C1   180.00   0.0  0
 IQU  CONST_23  H9    C9   C10  C1     0.00   0.0  0
 IQU  CONST_24  H4    C4   C3   C2   180.00   0.0  0
 IQU  CONST_25  H2    C2   C3   C4   180.00   0.0  0
 IQU  CONST_26  H6    C6   C5   C4     0.00   0.0  0
 IQU  CONST_27  H8    C8   N7   C6   180.00   0.0  0
 IQU  Var_01    O1    S    C1   C2     2.52  30.0  2
 IQU  Var_02    C2'   N1'  S    C1    56.69  30.0  3
 IQU  Var_03    C3'   C2'  N1'  S    164.81  30.0  3
 IQU  Var_04    N4'   C3'  C2'  N1'  178.40  30.0  3
 IQU  Var_05    H4'1  N4'  C3'  C2'  171.49  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
 IQU  plan-1  C1   0.020
 IQU  plan-1  C2   0.020
 IQU  plan-1  C3   0.020
 IQU  plan-1  C4   0.020
 IQU  plan-1  C5   0.020
 IQU  plan-1  C6   0.020
 IQU  plan-1  N7   0.020
 IQU  plan-1  C8   0.020
 IQU  plan-1  C9   0.020
 IQU  plan-1  C10  0.020
 IQU  plan-1  S    0.020
 IQU  plan-1  H2   0.020
 IQU  plan-1  H3   0.020
 IQU  plan-1  H4   0.020
 IQU  plan-1  H6   0.020
 IQU  plan-1  H8   0.020
 IQU  plan-1  H9   0.020

