# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:13:15 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCN[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
 IQS  IQS  N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide  ligand  33  18  .  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_IQS
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
 IQS  C1    C  CR6   0  -0.262  -0.9097   0.2302  -0.8365
 IQS  C2    C  CR16  0  -0.233  -1.4313   1.4860  -1.0092
 IQS  C3    C  CR16  0  -0.251  -0.8828   2.3730  -1.9543
 IQS  C4    C  CR16  0  -0.281   0.1910   1.9884  -2.7038
 IQS  C5    C  CR66  0  -0.016   0.7482   0.7020  -2.5407
 IQS  C6    C  CR16  0  -0.075   1.8645   0.2947  -3.3074
 IQS  N7    N  N     0  -0.401   2.4328  -0.8745  -3.2067
 IQS  C8    C  CR16  0  -0.065   1.9108  -1.7439  -2.3171
 IQS  C9    C  CR16  0  -0.407   0.8328  -1.4747  -1.5196
 IQS  C10   C  CR66  0   0.293   0.2046  -0.2116  -1.6047
 IQS  S     S  S     0   1.371  -1.6280  -0.7990   0.4254
 IQS  O1    O  OS    0  -0.652  -1.8429  -2.1332  -0.1097
 IQS  O2    O  OS    0  -0.644  -2.7502  -0.0707   0.9911
 IQS  N1'   N  NC1   0  -0.733  -0.4973  -0.9404   1.6073
 IQS  C2'   C  CH2   0  -0.296   0.0133   0.2707   2.2442
 IQS  C3'   C  CH2   0  -0.272   0.7700  -0.1033   3.5090
 IQS  N4'   N  NH1   0  -0.595   1.2833   1.0897   4.1459
 IQS  C5'   C  CH3   0  -0.518   2.1013   0.7918   5.3046
 IQS  H2    H  HCR6  0   0.297  -2.2739   1.8149  -0.4173
 IQS  H3    H  HCR6  0   0.282  -1.3154   3.3566  -2.0701
 IQS  H4    H  HCR6  0   0.279   0.6303   2.6629  -3.4282
 IQS  H6    H  HCR6  0   0.278   2.2828   0.9923  -4.0273
 IQS  H8    H  HCR6  0   0.277   2.3944  -2.7113  -2.2572
 IQS  H9    H  HCR6  0   0.269   0.4769  -2.2523  -0.8620
 IQS  HN1   H  HNC1  0   0.415   0.2169  -1.6268   1.3874
 IQS  H2'1  H  HCH2  0   0.260  -0.8340   0.9077   2.5008
 IQS  H2'2  H  HCH2  0   0.243   0.6689   0.8383   1.5761
 IQS  H3'1  H  HCH2  0   0.230   1.6178  -0.7431   3.2438
 IQS  H3'2  H  HCH2  0   0.208   0.1165  -0.7016   4.1612
 IQS  HN4   H  HNH1  0   0.347   0.5030   1.6655   4.4383
 IQS  H5'1  H  HCH3  0   0.233   2.4128   1.7199   5.7835
 IQS  H5'2  H  HCH3  0   0.196   1.6009   0.1726   6.0617
 IQS  H5'3  H  HCH3  0   0.224   3.0035   0.2615   4.9943

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
 IQS  C1   C2    aromatic  1.371  0.020  1.371
 IQS  C1   C10   aromatic  1.424  0.020  1.424
 IQS  C1   S     single    1.780  0.020  1.780
 IQS  C2   C3    aromatic  1.407  0.020  1.407
 IQS  C2   H2    single    0.930  0.020  1.080
 IQS  C3   C4    aromatic  1.365  0.020  1.365
 IQS  C3   H3    single    0.930  0.020  1.080
 IQS  C4   C5    aromatic  1.411  0.020  1.411
 IQS  C4   H4    single    0.930  0.020  1.080
 IQS  C5   C6    aromatic  1.414  0.020  1.414
 IQS  C5   C10   aromatic  1.416  0.020  1.416
 IQS  C6   N7    aromatic  1.304  0.020  1.304
 IQS  C6   H6    single    0.930  0.020  1.080
 IQS  N7   C8    aromatic  1.349  0.020  1.349
 IQS  C8   C9    aromatic  1.368  0.020  1.368
 IQS  C8   H8    single    0.930  0.020  1.080
 IQS  C9   C10   aromatic  1.413  0.020  1.413
 IQS  C9   H9    single    0.930  0.020  1.080
 IQS  S    O1    double    1.453  0.020  1.453
 IQS  S    O2    double    1.452  0.020  1.452
 IQS  S    N1'   single    1.642  0.020  1.642
 IQS  N1'  C2'   single    1.461  0.020  1.461
 IQS  N1'  HN1   single    0.890  0.020  1.040
 IQS  C2'  C3'   single    1.521  0.020  1.521
 IQS  C2'  H2'1  single    0.970  0.020  1.090
 IQS  C2'  H2'2  single    0.970  0.020  1.090
 IQS  C3'  N4'   single    1.447  0.020  1.447
 IQS  C3'  H3'1  single    0.970  0.020  1.090
 IQS  C3'  H3'2  single    0.970  0.020  1.090
 IQS  N4'  C5'   single    1.449  0.020  1.449
 IQS  N4'  HN4   single    0.890  0.020  1.040
 IQS  C5'  H5'1  single    0.970  0.020  1.090
 IQS  C5'  H5'2  single    0.970  0.020  1.090
 IQS  C5'  H5'3  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
 IQS  S     C1   C10   121.27  3.000
 IQS  S     C1   C2    117.75  3.000
 IQS  C10   C1   C2    120.94  3.000
 IQS  H2    C2   C3    118.66  3.000
 IQS  H2    C2   C1    120.42  3.000
 IQS  C3    C2   C1    120.92  3.000
 IQS  H3    C3   C4    120.84  3.000
 IQS  H3    C3   C2    119.31  3.000
 IQS  C4    C3   C2    119.85  3.000
 IQS  H4    C4   C5    119.00  3.000
 IQS  H4    C4   C3    120.73  3.000
 IQS  C5    C4   C3    120.26  3.000
 IQS  C10   C5   C6    118.39  3.000
 IQS  C10   C5   C4    120.85  3.000
 IQS  C6    C5   C4    120.76  3.000
 IQS  H6    C6   N7    117.34  3.000
 IQS  H6    C6   C5    118.57  3.000
 IQS  N7    C6   C5    124.09  3.000
 IQS  C8    N7   C6    117.40  3.000
 IQS  H8    C8   C9    119.70  3.000
 IQS  H8    C8   N7    116.06  3.000
 IQS  C9    C8   N7    124.24  3.000
 IQS  H9    C9   C10   122.30  3.000
 IQS  H9    C9   C8    118.26  3.000
 IQS  C10   C9   C8    119.42  3.000
 IQS  C9    C10  C5    116.47  3.000
 IQS  C9    C10  C1    126.35  3.000
 IQS  C5    C10  C1    117.18  3.000
 IQS  N1'   S    O2    107.15  3.000
 IQS  N1'   S    O1    106.73  3.000
 IQS  O2    S    O1    119.30  3.000
 IQS  N1'   S    C1    106.40  3.000
 IQS  O2    S    C1    107.34  3.000
 IQS  O1    S    C1    109.23  3.000
 IQS  HN1   N1'  C2'   114.17  3.000
 IQS  HN1   N1'  S     112.77  3.000
 IQS  C2'   N1'  S     118.90  3.000
 IQS  H2'2  C2'  H2'1  107.82  3.000
 IQS  H2'2  C2'  C3'   109.70  3.000
 IQS  H2'1  C2'  C3'   109.55  3.000
 IQS  H2'2  C2'  N1'   111.91  3.000
 IQS  H2'1  C2'  N1'   108.38  3.000
 IQS  C3'   C2'  N1'   109.43  3.000
 IQS  H3'2  C3'  H3'1  106.61  3.000
 IQS  H3'2  C3'  N4'   113.47  3.000
 IQS  H3'1  C3'  N4'   108.29  3.000
 IQS  H3'2  C3'  C2'   109.35  3.000
 IQS  H3'1  C3'  C2'   109.13  3.000
 IQS  N4'   C3'  C2'   109.87  3.000
 IQS  HN4   N4'  C5'   108.71  3.000
 IQS  HN4   N4'  C3'   108.82  3.000
 IQS  C5'   N4'  C3'   112.50  3.000
 IQS  H5'3  C5'  H5'2  107.37  3.000
 IQS  H5'3  C5'  H5'1  107.61  3.000
 IQS  H5'2  C5'  H5'1  107.90  3.000
 IQS  H5'3  C5'  N4'   109.82  3.000
 IQS  H5'2  C5'  N4'   114.18  3.000
 IQS  H5'1  C5'  N4'   109.73  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
 IQS  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 IQS  CONST_02  C4    C5   C10  C1      0.00   0.0  0
 IQS  CONST_03  C6    C5   C10  C1    180.00   0.0  0
 IQS  CONST_04  C8    C9   C10  C1    180.00   0.0  0
 IQS  CONST_05  C5    C10  C1   C2      0.00   0.0  0
 IQS  CONST_06  C9    C10  C1   C2    180.00   0.0  0
 IQS  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 IQS  CONST_08  C10   C1   C2   C3      0.00   0.0  0
 IQS  CONST_09  C6    C5   C4   C3    180.00   0.0  0
 IQS  CONST_10  C10   C5   C4   C3      0.00   0.0  0
 IQS  CONST_11  N7    C6   C5   C4    180.00   0.0  0
 IQS  CONST_12  C9    C10  C5   C4    180.00   0.0  0
 IQS  CONST_13  C8    N7   C6   C5      0.00   0.0  0
 IQS  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 IQS  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 IQS  CONST_16  C9    C8   N7   C6      0.00   0.0  0
 IQS  CONST_17  C10   C5   C6   N7      0.00   0.0  0
 IQS  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 IQS  CONST_19  S     C1   C2   C3    180.00   0.0  0
 IQS  CONST_20  S     C1   C10  C5    180.00   0.0  0
 IQS  CONST_21  S     C1   C10  C9      0.00   0.0  0
 IQS  CONST_22  H3    C3   C2   C1    180.00   0.0  0
 IQS  CONST_23  H9    C9   C10  C1      0.00   0.0  0
 IQS  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 IQS  CONST_25  H2    C2   C3   C4    180.00   0.0  0
 IQS  CONST_26  H6    C6   C5   C4      0.00   0.0  0
 IQS  CONST_27  H8    C8   N7   C6    180.00   0.0  0
 IQS  Var_01    O1    S    C1   C2    134.43  30.0  2
 IQS  Var_02    C2'   N1'  S    C1     57.78  30.0  3
 IQS  Var_03    C3'   C2'  N1'  S     166.24  30.0  3
 IQS  Var_04    N4'   C3'  C2'  N1'   179.84  30.0  3
 IQS  Var_05    C5'   N4'  C3'  C2'  -175.64  30.0  3
 IQS  Var_06    H5'1  C5'  N4'  C3'  -176.55  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
 IQS  plan-1  C1   0.020
 IQS  plan-1  C2   0.020
 IQS  plan-1  C3   0.020
 IQS  plan-1  C4   0.020
 IQS  plan-1  C5   0.020
 IQS  plan-1  C6   0.020
 IQS  plan-1  N7   0.020
 IQS  plan-1  C8   0.020
 IQS  plan-1  C9   0.020
 IQS  plan-1  C10  0.020
 IQS  plan-1  S    0.020
 IQS  plan-1  H2   0.020
 IQS  plan-1  H3   0.020
 IQS  plan-1  H4   0.020
 IQS  plan-1  H6   0.020
 IQS  plan-1  H8   0.020
 IQS  plan-1  H9   0.020

