# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 07:52:51 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
#
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
 0SZ  0SZ  '3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid'  ligand  36  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SZ
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
 0SZ  OAA  O  OC    -1  -0.586   4.7093   2.2188  -1.2320
 0SZ  CAP  C  C      0   0.412   3.8072   1.9813  -0.4094
 0SZ  OAD  O  O      0  -0.586   3.3674   2.7426   0.4713
 0SZ  CAQ  C  CR6    0  -0.089   3.1668   0.5977  -0.4893
 0SZ  CAL  C  CR16   0  -0.281   2.1539   0.2438   0.3953
 0SZ  CAH  C  CR16   0  -0.271   3.5835  -0.3339  -1.4356
 0SZ  CAG  C  CR16   0  -0.235   3.0072  -1.5952  -1.5028
 0SZ  CAK  C  CR16   0  -0.244   1.9969  -1.9508  -0.6231
 0SZ  CAT  C  CR6    0  -0.177   1.5794  -1.0182   0.3199
 0SZ  SAV  S  S      0   1.375   0.2437  -1.4246   1.4078
 0SZ  OAB  O  OS     0  -0.651   0.1755  -2.8713   1.5311
 0SZ  OAC  O  OS     0  -0.653   0.3618  -0.6115   2.6073
 0SZ  NAU  N  N      0  -0.576  -1.1453  -0.9457   0.6397
 0SZ  CAN  C  CH2    0  -0.333  -1.5014  -1.6584  -0.5883
 0SZ  CAM  C  CH2    0  -0.484  -3.0062  -1.5795  -0.7612
 0SZ  CAR  C  CR6    0   0.076  -3.5207  -0.1758  -0.6011
 0SZ  CAI  C  CR16   0  -0.297  -4.7895   0.1697  -1.0646
 0SZ  CAE  C  CR16   0  -0.256  -5.2806   1.4556  -0.9134
 0SZ  CAF  C  CR16   0  -0.261  -4.4996   2.4217  -0.2888
 0SZ  CAJ  C  CR16   0  -0.285  -3.2393   2.0872   0.1771
 0SZ  CAS  C  CR6    0   0.053  -2.7431   0.7939   0.0273
 0SZ  CAO  C  CH2    0  -0.338  -1.3511   0.4936   0.5191
 0SZ  H2   H  HCR6   0   0.273   1.8326   0.9596   1.1400
 0SZ  H3   H  HCR6   0   0.260   4.3724  -0.0690  -2.1266
 0SZ  H4   H  HCR6   0   0.267   3.3498  -2.3101  -2.2389
 0SZ  H5   H  HCR6   0   0.283   1.5593  -2.9386  -0.6703
 0SZ  H6   H  HCH2   0   0.247  -0.9856  -1.2152  -1.4493
 0SZ  H7   H  HCH2   0   0.280  -1.2000  -2.7010  -0.5182
 0SZ  H8   H  HCH2   0   0.261  -3.2715  -1.9699  -1.7458
 0SZ  H9   H  HCH2   0   0.260  -3.4845  -2.2335  -0.0268
 0SZ  H10  H  HCR6   0   0.250  -5.3950  -0.5836  -1.5554
 0SZ  H11  H  HCR6   0   0.254  -6.2667   1.7058  -1.2825
 0SZ  H12  H  HCR6   0   0.255  -4.8721   3.4302  -0.1643
 0SZ  H13  H  HCR6   0   0.252  -2.6312   2.8384   0.6683
 0SZ  H14  H  HCH2   0   0.285  -1.2003   0.9631   1.4895
 0SZ  H15  H  HCH2   0   0.258  -0.6260   0.9376  -0.1786

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
 0SZ  OAD  CAP  deloc     1.244  0.020  1.244
 0SZ  OAA  CAP  deloc     1.244  0.020  1.244
 0SZ  CAP  CAQ  single    1.527  0.020  1.527
 0SZ  CAQ  CAL  aromatic  1.391  0.020  1.391
 0SZ  CAQ  CAH  aromatic  1.392  0.020  1.392
 0SZ  OAB  SAV  double    1.454  0.020  1.454
 0SZ  CAL  CAT  aromatic  1.389  0.020  1.389
 0SZ  CAH  CAG  aromatic  1.388  0.020  1.388
 0SZ  CAT  SAV  single    1.770  0.020  1.770
 0SZ  CAT  CAK  aromatic  1.390  0.020  1.390
 0SZ  SAV  OAC  double    1.454  0.020  1.454
 0SZ  SAV  NAU  single    1.658  0.020  1.658
 0SZ  CAG  CAK  aromatic  1.386  0.020  1.386
 0SZ  NAU  CAN  single    1.464  0.020  1.464
 0SZ  NAU  CAO  single    1.459  0.020  1.459
 0SZ  CAN  CAM  single    1.517  0.020  1.517
 0SZ  CAO  CAS  single    1.507  0.020  1.507
 0SZ  CAM  CAR  single    1.504  0.020  1.504
 0SZ  CAS  CAR  aromatic  1.393  0.020  1.393
 0SZ  CAS  CAJ  aromatic  1.393  0.020  1.393
 0SZ  CAR  CAI  aromatic  1.394  0.020  1.394
 0SZ  CAJ  CAF  aromatic  1.385  0.020  1.385
 0SZ  CAI  CAE  aromatic  1.385  0.020  1.385
 0SZ  CAF  CAE  aromatic  1.390  0.020  1.390
 0SZ  CAL  H2   single    0.930  0.020  1.080
 0SZ  CAH  H3   single    0.930  0.020  1.080
 0SZ  CAG  H4   single    0.930  0.020  1.080
 0SZ  CAK  H5   single    0.930  0.020  1.080
 0SZ  CAN  H6   single    0.970  0.020  1.090
 0SZ  CAN  H7   single    0.970  0.020  1.090
 0SZ  CAM  H8   single    0.970  0.020  1.090
 0SZ  CAM  H9   single    0.970  0.020  1.090
 0SZ  CAI  H10  single    0.930  0.020  1.080
 0SZ  CAE  H11  single    0.930  0.020  1.080
 0SZ  CAF  H12  single    0.930  0.020  1.080
 0SZ  CAJ  H13  single    0.930  0.020  1.080
 0SZ  CAO  H14  single    0.970  0.020  1.090
 0SZ  CAO  H15  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
 0SZ  CAQ  CAP  OAD  116.31  3.000
 0SZ  CAQ  CAP  OAA  116.28  3.000
 0SZ  OAD  CAP  OAA  127.41  3.000
 0SZ  CAH  CAQ  CAL  118.70  3.000
 0SZ  CAH  CAQ  CAP  121.11  3.000
 0SZ  CAL  CAQ  CAP  120.19  3.000
 0SZ  H2   CAL  CAT  121.06  3.000
 0SZ  H2   CAL  CAQ  119.06  3.000
 0SZ  CAT  CAL  CAQ  119.88  3.000
 0SZ  H3   CAH  CAG  119.62  3.000
 0SZ  H3   CAH  CAQ  119.26  3.000
 0SZ  CAG  CAH  CAQ  121.12  3.000
 0SZ  H4   CAG  CAK  119.54  3.000
 0SZ  H4   CAG  CAH  120.12  3.000
 0SZ  CAK  CAG  CAH  120.33  3.000
 0SZ  H5   CAK  CAT  121.38  3.000
 0SZ  H5   CAK  CAG  120.11  3.000
 0SZ  CAT  CAK  CAG  118.50  3.000
 0SZ  SAV  CAT  CAK  119.31  3.000
 0SZ  CAK  CAT  CAL  121.47  3.000
 0SZ  SAV  CAT  CAL  119.17  3.000
 0SZ  NAU  SAV  OAC  106.78  3.000
 0SZ  NAU  SAV  OAB  106.71  3.000
 0SZ  OAC  SAV  OAB  119.37  3.000
 0SZ  NAU  SAV  CAT  106.33  3.000
 0SZ  OAC  SAV  CAT  108.50  3.000
 0SZ  OAB  SAV  CAT  108.42  3.000
 0SZ  CAO  NAU  CAN  112.13  3.000
 0SZ  CAO  NAU  SAV  116.20  3.000
 0SZ  CAN  NAU  SAV  116.86  3.000
 0SZ  H7   CAN  H6   107.91  3.000
 0SZ  H7   CAN  CAM  109.39  3.000
 0SZ  H6   CAN  CAM  110.85  3.000
 0SZ  H7   CAN  NAU  110.20  3.000
 0SZ  H6   CAN  NAU  110.33  3.000
 0SZ  CAM  CAN  NAU  108.16  3.000
 0SZ  H9   CAM  H8   106.59  3.000
 0SZ  H9   CAM  CAR  109.70  3.000
 0SZ  H8   CAM  CAR  110.28  3.000
 0SZ  H9   CAM  CAN  109.05  3.000
 0SZ  H8   CAM  CAN  108.99  3.000
 0SZ  CAR  CAM  CAN  112.08  3.000
 0SZ  CAS  CAR  CAI  119.04  3.000
 0SZ  CAI  CAR  CAM  120.49  3.000
 0SZ  CAS  CAR  CAM  120.46  3.000
 0SZ  H10  CAI  CAE  119.78  3.000
 0SZ  H10  CAI  CAR  119.12  3.000
 0SZ  CAE  CAI  CAR  121.10  3.000
 0SZ  H11  CAE  CAF  120.29  3.000
 0SZ  H11  CAE  CAI  120.04  3.000
 0SZ  CAF  CAE  CAI  119.67  3.000
 0SZ  H12  CAF  CAJ  119.98  3.000
 0SZ  H12  CAF  CAE  120.38  3.000
 0SZ  CAJ  CAF  CAE  119.64  3.000
 0SZ  H13  CAJ  CAS  119.49  3.000
 0SZ  H13  CAJ  CAF  119.70  3.000
 0SZ  CAS  CAJ  CAF  120.81  3.000
 0SZ  CAO  CAS  CAJ  118.62  3.000
 0SZ  CAJ  CAS  CAR  119.73  3.000
 0SZ  CAO  CAS  CAR  121.62  3.000
 0SZ  H15  CAO  H14  107.46  3.000
 0SZ  H15  CAO  CAS  108.76  3.000
 0SZ  H14  CAO  CAS  109.45  3.000
 0SZ  H15  CAO  NAU  110.96  3.000
 0SZ  H14  CAO  NAU  109.41  3.000
 0SZ  CAS  CAO  NAU  110.73  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
 0SZ  CONST_01  CAK  CAT  CAL  CAQ    0.00   0.0  0
 0SZ  CONST_02  CAK  CAG  CAH  CAQ    0.00   0.0  0
 0SZ  CONST_03  CAG  CAH  CAQ  CAL    0.00   0.0  0
 0SZ  CONST_04  CAG  CAK  CAT  CAL    0.00   0.0  0
 0SZ  CONST_05  CAT  CAL  CAQ  CAH    0.00   0.0  0
 0SZ  CONST_06  CAT  CAK  CAG  CAH    0.00   0.0  0
 0SZ  CONST_07  CAF  CAJ  CAS  CAR    0.00   0.0  0
 0SZ  CONST_08  CAF  CAE  CAI  CAR    0.00   0.0  0
 0SZ  CONST_09  CAJ  CAS  CAR  CAI    0.00   0.0  0
 0SZ  CONST_10  CAJ  CAF  CAE  CAI    0.00   0.0  0
 0SZ  CONST_11  CAS  CAR  CAI  CAE    0.00   0.0  0
 0SZ  CONST_12  CAS  CAJ  CAF  CAE    0.00   0.0  0
 0SZ  CONST_13  CAT  CAL  CAQ  CAP  180.00   0.0  0
 0SZ  CONST_14  CAG  CAH  CAQ  CAP  180.00   0.0  0
 0SZ  CONST_15  SAV  CAT  CAL  CAQ  180.00   0.0  0
 0SZ  CONST_16  SAV  CAT  CAK  CAG  180.00   0.0  0
 0SZ  CONST_17  H4   CAG  CAH  CAQ  180.00   0.0  0
 0SZ  CONST_18  H3   CAH  CAQ  CAL  180.00   0.0  0
 0SZ  CONST_19  H5   CAK  CAT  CAL  180.00   0.0  0
 0SZ  CONST_20  H2   CAL  CAQ  CAH  180.00   0.0  0
 0SZ  CONST_21  H10  CAI  CAR  CAM    0.00   0.0  0
 0SZ  CONST_22  H13  CAJ  CAS  CAR  180.00   0.0  0
 0SZ  CONST_23  H11  CAE  CAI  CAR  180.00   0.0  0
 0SZ  CONST_24  H12  CAF  CAE  CAI  180.00   0.0  0
 0SZ  Var_01    CAR  CAM  CAN  NAU   48.99  30.0  1
 0SZ  Var_02    CAR  CAS  CAO  NAU  -18.24  30.0  1
 0SZ  Var_03    CAS  CAO  NAU  CAN   51.88  30.0  1
 0SZ  Var_04    CAS  CAR  CAM  CAN  -17.99  30.0  1
 0SZ  Var_05    CAO  NAU  CAN  CAM  -68.82  30.0  1
 0SZ  Var_06    NAU  SAV  CAT  CAL   88.09  30.0  2
 0SZ  Var_07    CAN  NAU  SAV  CAT   66.06  30.0  3
 0SZ  Var_08    CAL  CAQ  CAP  OAA  179.74  30.0  2

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
 0SZ  plan-1  CAP  0.020
 0SZ  plan-1  CAQ  0.020
 0SZ  plan-1  CAL  0.020
 0SZ  plan-1  CAH  0.020
 0SZ  plan-1  CAG  0.020
 0SZ  plan-1  CAK  0.020
 0SZ  plan-1  CAT  0.020
 0SZ  plan-1  SAV  0.020
 0SZ  plan-1  H2   0.020
 0SZ  plan-1  H3   0.020
 0SZ  plan-1  H4   0.020
 0SZ  plan-1  H5   0.020
 0SZ  plan-2  CAM  0.020
 0SZ  plan-2  CAR  0.020
 0SZ  plan-2  CAI  0.020
 0SZ  plan-2  CAE  0.020
 0SZ  plan-2  CAF  0.020
 0SZ  plan-2  CAJ  0.020
 0SZ  plan-2  CAS  0.020
 0SZ  plan-2  CAO  0.020
 0SZ  plan-2  H10  0.020
 0SZ  plan-2  H11  0.020
 0SZ  plan-2  H12  0.020
 0SZ  plan-2  H13  0.020
 0SZ  plan-3  OAA  0.020
 0SZ  plan-3  CAP  0.020
 0SZ  plan-3  OAD  0.020
 0SZ  plan-3  CAQ  0.020

