# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:16:01 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-isoquinolin-1-ylsulfanylethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CSc1nccc2ccccc12
#
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
 U4K  U4K  "2-isoquinolin-1-ylsulfanylethanoic acid"  ligand  23  15  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U4K
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
 U4K  C01  C  CR16   0  -0.303   0.1785  -6.4990  5.6861
 U4K  C02  C  CR66   0   0.207   1.5620  -6.4919  5.9691
 U4K  C03  C  CR16   0  -0.397   2.2131  -7.5831  6.5926
 U4K  C04  C  CR16   0  -0.078   3.5507  -7.4967  6.8294
 U4K  C06  C  CR6    0   0.040   3.7344  -5.3993  5.9259
 U4K  C08  C  CH2    0  -0.679   6.3632  -4.5121  6.0142
 U4K  C09  C  C      0   0.435   7.3676  -3.3955  5.6549
 U4K  C12  C  CR66   0   0.057   2.3335  -5.3592  5.6197
 U4K  C13  C  CR16   0  -0.314   1.7003  -4.2633  4.9953
 U4K  C14  C  CR16   0  -0.249   0.3562  -4.2949  4.7318
 U4K  C15  C  CR16   0  -0.245  -0.4111  -5.4228  5.0799
 U4K  N05  N  N      0  -0.432   4.3029  -6.4220  6.5032
 U4K  O10  O  O      0  -0.589   6.9061  -2.3829  5.0992
 U4K  O11  O  OC    -1  -0.598   8.5456  -3.6366  5.9657
 U4K  S07  S  S2     0   0.031   4.7108  -4.0028  5.4929
 U4K  H1   H  HCR6   0   0.260  -0.4076  -7.3690  5.9559
 U4K  H2   H  HCR6   0   0.262   1.6550  -8.4667  6.8734
 U4K  H3   H  HCR6   0   0.260   4.0828  -8.3128  7.3042
 U4K  H4   H  HCH2   0   0.272   6.6356  -5.4466  5.5217
 U4K  H5   H  HCH2   0   0.272   6.3722  -4.7036  7.0881
 U4K  H6   H  HCR6   0   0.261   2.2722  -3.3869  4.7184
 U4K  H7   H  HCR6   0   0.264  -0.1197  -3.4493  4.2533
 U4K  H8   H  HCR6   0   0.264  -1.4718  -5.4347  4.8656

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
 U4K  C14  C15  aromatic  1.408  0.020  1.408
 U4K  C14  C13  aromatic  1.370  0.020  1.370
 U4K  C15  C01  aromatic  1.369  0.020  1.369
 U4K  C13  C12  aromatic  1.411  0.020  1.411
 U4K  O10  C09  deloc     1.244  0.020  1.244
 U4K  C09  O11  deloc     1.242  0.020  1.242
 U4K  C09  C08  single    1.544  0.020  1.544
 U4K  C01  C02  aromatic  1.412  0.020  1.412
 U4K  S07  C06  single    1.758  0.020  1.758
 U4K  S07  C08  single    1.806  0.020  1.806
 U4K  C12  C02  aromatic  1.414  0.020  1.414
 U4K  C12  C06  aromatic  1.435  0.020  1.435
 U4K  C02  C03  aromatic  1.415  0.020  1.415
 U4K  C06  N05  aromatic  1.305  0.020  1.305
 U4K  C03  C04  aromatic  1.361  0.020  1.361
 U4K  N05  C04  aromatic  1.352  0.020  1.352
 U4K  C01  H1   single    0.930  0.020  1.080
 U4K  C03  H2   single    0.930  0.020  1.080
 U4K  C04  H3   single    0.930  0.020  1.080
 U4K  C08  H4   single    0.970  0.020  1.090
 U4K  C08  H5   single    0.970  0.020  1.090
 U4K  C13  H6   single    0.930  0.020  1.080
 U4K  C14  H7   single    0.930  0.020  1.080
 U4K  C15  H8   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
 U4K  H1   C01  C15  120.59  3.000
 U4K  H1   C01  C02  118.97  3.000
 U4K  C15  C01  C02  120.45  3.000
 U4K  C12  C02  C03  118.38  3.000
 U4K  C03  C02  C01  122.35  3.000
 U4K  C12  C02  C01  119.27  3.000
 U4K  H2   C03  C04  120.89  3.000
 U4K  H2   C03  C02  120.44  3.000
 U4K  C04  C03  C02  118.67  3.000
 U4K  H3   C04  N05  115.54  3.000
 U4K  H3   C04  C03  120.72  3.000
 U4K  N05  C04  C03  123.73  3.000
 U4K  S07  C06  N05  119.32  3.000
 U4K  N05  C06  C12  122.81  3.000
 U4K  S07  C06  C12  117.88  3.000
 U4K  H5   C08  H4   106.98  3.000
 U4K  H5   C08  S07  109.95  3.000
 U4K  H4   C08  S07  109.86  3.000
 U4K  H5   C08  C09  110.53  3.000
 U4K  H4   C08  C09  110.60  3.000
 U4K  S07  C08  C09  108.91  3.000
 U4K  O11  C09  O10  128.45  3.000
 U4K  O11  C09  C08  114.73  3.000
 U4K  O10  C09  C08  116.82  3.000
 U4K  C13  C12  C06  123.66  3.000
 U4K  C06  C12  C02  117.23  3.000
 U4K  C13  C12  C02  119.11  3.000
 U4K  H6   C13  C14  119.19  3.000
 U4K  H6   C13  C12  120.32  3.000
 U4K  C14  C13  C12  120.49  3.000
 U4K  H7   C14  C15  119.72  3.000
 U4K  H7   C14  C13  119.91  3.000
 U4K  C15  C14  C13  120.37  3.000
 U4K  H8   C15  C14  119.60  3.000
 U4K  H8   C15  C01  120.08  3.000
 U4K  C14  C15  C01  120.31  3.000
 U4K  C06  N05  C04  119.18  3.000
 U4K  C08  S07  C06  102.30  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
 U4K  CONST_01  C13  C14  C15  C01     0.00   0.0  0
 U4K  CONST_02  C13  C12  C02  C01     0.00   0.0  0
 U4K  CONST_03  C06  C12  C02  C01   180.00   0.0  0
 U4K  CONST_04  C04  C03  C02  C01   180.00   0.0  0
 U4K  CONST_05  C14  C15  C01  C02     0.00   0.0  0
 U4K  CONST_06  C14  C13  C12  C02     0.00   0.0  0
 U4K  CONST_07  N05  C06  C12  C02     0.00   0.0  0
 U4K  CONST_08  N05  C04  C03  C02     0.00   0.0  0
 U4K  CONST_09  C15  C01  C02  C03   180.00   0.0  0
 U4K  CONST_10  C13  C12  C02  C03   180.00   0.0  0
 U4K  CONST_11  C06  C12  C02  C03     0.00   0.0  0
 U4K  CONST_12  C06  N05  C04  C03     0.00   0.0  0
 U4K  CONST_13  C12  C02  C03  C04     0.00   0.0  0
 U4K  CONST_14  C12  C06  N05  C04     0.00   0.0  0
 U4K  CONST_15  C14  C13  C12  C06   180.00   0.0  0
 U4K  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 U4K  CONST_17  C15  C01  C02  C12     0.00   0.0  0
 U4K  CONST_18  N05  C06  C12  C13   180.00   0.0  0
 U4K  CONST_19  S07  C06  C12  C02   180.00   0.0  0
 U4K  CONST_20  S07  C06  N05  C04   180.00   0.0  0
 U4K  CONST_21  S07  C06  C12  C13     0.00   0.0  0
 U4K  CONST_22  H7   C14  C15  C01   180.00   0.0  0
 U4K  CONST_23  H2   C03  C02  C01     0.00   0.0  0
 U4K  CONST_24  H8   C15  C01  C02   180.00   0.0  0
 U4K  CONST_25  H6   C13  C12  C02   180.00   0.0  0
 U4K  CONST_26  H3   C04  C03  C02   180.00   0.0  0
 U4K  CONST_27  H1   C01  C02  C03     0.00   0.0  0
 U4K  CONST_28  H6   C13  C12  C06     0.00   0.0  0
 U4K  CONST_29  H3   C04  N05  C06   180.00   0.0  0
 U4K  CONST_30  H7   C14  C13  C12   180.00   0.0  0
 U4K  CONST_31  H1   C01  C02  C12   180.00   0.0  0
 U4K  CONST_32  H2   C03  C02  C12   180.00   0.0  0
 U4K  CONST_33  H8   C15  C14  C13   180.00   0.0  0
 U4K  CONST_34  H1   C01  C15  C14   180.00   0.0  0
 U4K  CONST_35  H6   C13  C14  C15   180.00   0.0  0
 U4K  CONST_36  H2   C03  C04  N05   180.00   0.0  0
 U4K  Var_01    C12  C06  S07  C08  -178.56  30.0  2
 U4K  Var_02    N05  C06  S07  C08     1.27  30.0  2
 U4K  Var_03    C09  C08  S07  C06   178.10  30.0  3
 U4K  Var_04    H4   C08  S07  C06    56.82  30.0  3
 U4K  Var_05    H5   C08  S07  C06   -60.66  30.0  3
 U4K  Var_06    S07  C08  C09  O10     0.12  30.0  3
 U4K  Var_07    S07  C08  C09  O11  -179.86  30.0  3
 U4K  Var_08    H4   C08  C09  O10   120.95  30.0  3
 U4K  Var_09    H5   C08  C09  O10  -120.76  30.0  3
 U4K  Var_10    H4   C08  C09  O11   -59.04  30.0  3
 U4K  Var_11    H5   C08  C09  O11    59.25  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
 U4K  plan-1  C01  0.020
 U4K  plan-1  C02  0.020
 U4K  plan-1  C03  0.020
 U4K  plan-1  C04  0.020
 U4K  plan-1  C06  0.020
 U4K  plan-1  C12  0.020
 U4K  plan-1  C13  0.020
 U4K  plan-1  C14  0.020
 U4K  plan-1  C15  0.020
 U4K  plan-1  N05  0.020
 U4K  plan-1  S07  0.020
 U4K  plan-1  H1   0.020
 U4K  plan-1  H2   0.020
 U4K  plan-1  H3   0.020
 U4K  plan-1  H6   0.020
 U4K  plan-1  H7   0.020
 U4K  plan-1  H8   0.020
 U4K  plan-2  C08  0.020
 U4K  plan-2  C09  0.020
 U4K  plan-2  O10  0.020
 U4K  plan-2  O11  0.020

