# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:15:12 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O
#
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
 DT9  DT9  (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide  ligand  37  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DT9
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
 DT9  CAA   C  CH3   0  -0.436   4.4333   2.2598   0.6969
 DT9  CAB   C  CH3   0  -0.438   3.3900  -3.0243   0.3362
 DT9  CAC   C  CH3   0  -0.638  -1.0774  -1.4957  -2.2412
 DT9  NAD   N  NC2   0  -0.879  -3.8554  -1.1102   0.4034
 DT9  OAE   O  OS    0  -0.659  -3.8189   1.4840   0.4646
 DT9  OAF   O  OS    0  -0.668  -2.2121   0.1182   1.7809
 DT9  CAG   C  CR16  0  -0.434   1.8408   1.4726  -0.0466
 DT9  CAH   C  CR16  0  -0.436   1.3033  -1.2250  -0.2094
 DT9  CAI   C  CH2   0  -0.514  -0.5146   2.0797  -0.6616
 DT9  CAJ   C  CH2   0  -0.345  -1.6837   1.4713  -1.4114
 DT9  OAK   O  O2    0  -0.465   4.1130   0.8917   0.5547
 DT9  OAL   O  O2    0  -0.465   3.6083  -1.6315   0.4116
 DT9  CAM   C  CR6   0   0.053   0.5513   1.0512  -0.3958
 DT9  CAN   C  CR6   0   0.312   2.8506   0.5689   0.2167
 DT9  CAO   C  CR6   0   0.315   2.5749  -0.8132   0.1342
 DT9  CAP   C  CR6   0   0.120   0.2829  -0.3037  -0.4758
 DT9  CAQ   C  CH1   0  -0.177  -1.0783  -0.8416  -0.8614
 DT9  NAR   N  N     0  -0.584  -2.1080   0.2049  -0.8165
 DT9  SAS   S  S     0   1.486  -2.9999   0.2861   0.5690
 DT9  HAA   H  HCH3  0   0.227   4.3157   2.8092  -0.2412
 DT9  HAAA  H  HCH3  0   0.227   3.8237   2.7432   1.4650
 DT9  HAAB  H  HCH3  0   0.259   5.4770   2.3037   0.9984
 DT9  HAB   H  HCH3  0   0.226   3.0999  -3.3394  -0.6700
 DT9  HABA  H  HCH3  0   0.260   4.3328  -3.5007   0.5936
 DT9  HABB  H  HCH3  0   0.227   2.6244  -3.3579   1.0419
 DT9  HAC   H  HCH3  0   0.240  -0.3470  -2.3037  -2.2781
 DT9  HACA  H  HCH3  0   0.241  -2.0585  -1.9183  -2.4572
 DT9  HACB  H  HCH3  0   0.230  -0.8234  -0.7867  -3.0297
 DT9  HNAD  H  HNC2  0   0.414  -4.5315  -1.0735  -0.3508
 DT9  HNAA  H  HNC2  0   0.418  -4.2935  -1.3942   1.2729
 DT9  HAG   H  HCR6  0   0.275   2.0314   2.5374   0.0111
 DT9  HAH   H  HCR6  0   0.275   1.0730  -2.2817  -0.2707
 DT9  HAI   H  HCH2  0   0.259  -0.1053   2.9078  -1.2448
 DT9  HAIA  H  HCH2  0   0.251  -0.8594   2.5159   0.2818
 DT9  HAJ   H  HCH2  0   0.282  -2.5264   2.1546  -1.4722
 DT9  HAJA  H  HCH2  0   0.269  -1.3946   1.2476  -2.4390
 DT9  HAQ   H  HCH1  0   0.274  -1.3564  -1.6163  -0.1436

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
 DT9  CAA  OAK   single    1.412  0.020  1.412
 DT9  CAB  OAL   single    1.412  0.020  1.412
 DT9  CAC  CAQ   single    1.527  0.020  1.527
 DT9  NAD  SAS   single    1.646  0.020  1.646
 DT9  OAE  SAS   double    1.455  0.020  1.455
 DT9  OAF  SAS   double    1.455  0.020  1.455
 DT9  CAG  CAM   aromatic  1.401  0.020  1.401
 DT9  CAG  CAN   aromatic  1.381  0.020  1.381
 DT9  CAH  CAO   aromatic  1.380  0.020  1.380
 DT9  CAH  CAP   aromatic  1.400  0.020  1.400
 DT9  CAI  CAJ   single    1.516  0.020  1.516
 DT9  CAI  CAM   single    1.505  0.020  1.505
 DT9  CAJ  NAR   single    1.462  0.020  1.462
 DT9  OAK  CAN   single    1.346  0.020  1.346
 DT9  OAL  CAO   single    1.347  0.020  1.347
 DT9  CAM  CAP   aromatic  1.384  0.020  1.384
 DT9  CAN  CAO   aromatic  1.412  0.020  1.412
 DT9  CAP  CAQ   single    1.514  0.020  1.514
 DT9  CAQ  NAR   single    1.469  0.020  1.469
 DT9  NAR  SAS   single    1.650  0.020  1.650
 DT9  CAA  HAA   single    0.970  0.020  1.090
 DT9  CAA  HAAA  single    0.970  0.020  1.090
 DT9  CAA  HAAB  single    0.970  0.020  1.090
 DT9  CAB  HAB   single    0.970  0.020  1.090
 DT9  CAB  HABA  single    0.970  0.020  1.090
 DT9  CAB  HABB  single    0.970  0.020  1.090
 DT9  CAC  HAC   single    0.970  0.020  1.090
 DT9  CAC  HACA  single    0.970  0.020  1.090
 DT9  CAC  HACB  single    0.970  0.020  1.090
 DT9  NAD  HNAD  single    0.890  0.020  1.040
 DT9  NAD  HNAA  single    0.890  0.020  1.040
 DT9  CAG  HAG   single    0.930  0.020  1.080
 DT9  CAH  HAH   single    0.930  0.020  1.080
 DT9  CAI  HAI   single    0.970  0.020  1.090
 DT9  CAI  HAIA  single    0.970  0.020  1.090
 DT9  CAJ  HAJ   single    0.970  0.020  1.090
 DT9  CAJ  HAJA  single    0.970  0.020  1.090
 DT9  CAQ  HAQ   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
 DT9  HAAB  CAA  HAAA  108.82  3.000
 DT9  HAAB  CAA  HAA   108.71  3.000
 DT9  HAAA  CAA  HAA   108.70  3.000
 DT9  HAAB  CAA  OAK   106.54  3.000
 DT9  HAAA  CAA  OAK   111.88  3.000
 DT9  HAA   CAA  OAK   112.08  3.000
 DT9  HABB  CAB  HABA  108.71  3.000
 DT9  HABB  CAB  HAB   108.68  3.000
 DT9  HABA  CAB  HAB   108.76  3.000
 DT9  HABB  CAB  OAL   112.01  3.000
 DT9  HABA  CAB  OAL   106.59  3.000
 DT9  HAB   CAB  OAL   111.99  3.000
 DT9  HACB  CAC  HACA  108.58  3.000
 DT9  HACB  CAC  HAC   107.54  3.000
 DT9  HACA  CAC  HAC   108.01  3.000
 DT9  HACB  CAC  CAQ   112.03  3.000
 DT9  HACA  CAC  CAQ   110.16  3.000
 DT9  HAC   CAC  CAQ   110.40  3.000
 DT9  HNAA  NAD  HNAD  111.10  3.000
 DT9  HNAA  NAD  SAS   112.07  3.000
 DT9  HNAD  NAD  SAS   113.00  3.000
 DT9  HAG   CAG  CAN   120.30  3.000
 DT9  HAG   CAG  CAM   118.10  3.000
 DT9  CAN   CAG  CAM   121.60  3.000
 DT9  HAH   CAH  CAP   118.44  3.000
 DT9  HAH   CAH  CAO   120.06  3.000
 DT9  CAP   CAH  CAO   121.50  3.000
 DT9  HAIA  CAI  HAI   106.01  3.000
 DT9  HAIA  CAI  CAM   110.07  3.000
 DT9  HAI   CAI  CAM   110.30  3.000
 DT9  HAIA  CAI  CAJ   110.07  3.000
 DT9  HAI   CAI  CAJ   109.21  3.000
 DT9  CAM   CAI  CAJ   111.06  3.000
 DT9  HAJA  CAJ  HAJ   106.37  3.000
 DT9  HAJA  CAJ  NAR   106.41  3.000
 DT9  HAJ   CAJ  NAR   110.02  3.000
 DT9  HAJA  CAJ  CAI   110.11  3.000
 DT9  HAJ   CAJ  CAI   111.92  3.000
 DT9  NAR   CAJ  CAI   111.72  3.000
 DT9  CAN   OAK  CAA   118.06  3.000
 DT9  CAO   OAL  CAB   118.01  3.000
 DT9  CAP   CAM  CAI   121.44  3.000
 DT9  CAP   CAM  CAG   119.18  3.000
 DT9  CAI   CAM  CAG   119.37  3.000
 DT9  CAO   CAN  OAK   115.63  3.000
 DT9  CAO   CAN  CAG   119.14  3.000
 DT9  OAK   CAN  CAG   125.23  3.000
 DT9  CAN   CAO  OAL   115.65  3.000
 DT9  CAN   CAO  CAH   119.12  3.000
 DT9  OAL   CAO  CAH   125.23  3.000
 DT9  CAQ   CAP  CAM   122.50  3.000
 DT9  CAQ   CAP  CAH   118.03  3.000
 DT9  CAM   CAP  CAH   119.47  3.000
 DT9  HAQ   CAQ  NAR   107.87  3.000
 DT9  HAQ   CAQ  CAP   108.28  3.000
 DT9  NAR   CAQ  CAP   111.68  3.000
 DT9  HAQ   CAQ  CAC   106.87  3.000
 DT9  NAR   CAQ  CAC   109.46  3.000
 DT9  CAP   CAQ  CAC   112.45  3.000
 DT9  SAS   NAR  CAQ   116.08  3.000
 DT9  SAS   NAR  CAJ   117.12  3.000
 DT9  CAQ   NAR  CAJ   113.66  3.000
 DT9  NAR   SAS  OAF   113.65  3.000
 DT9  NAR   SAS  OAE   106.53  3.000
 DT9  OAF   SAS  OAE   117.36  3.000
 DT9  NAR   SAS  NAD    98.90  3.000
 DT9  OAF   SAS  NAD   105.50  3.000
 DT9  OAE   SAS  NAD   113.50  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
 DT9  CONST_01  CAH   CAP  CAM  CAG    0.00   0.0  0
 DT9  CONST_02  CAH   CAO  CAN  CAG    0.00   0.0  0
 DT9  CONST_03  CAO   CAN  CAG  CAM    0.00   0.0  0
 DT9  CONST_04  CAO   CAH  CAP  CAM    0.00   0.0  0
 DT9  CONST_05  CAP   CAM  CAG  CAN    0.00   0.0  0
 DT9  CONST_06  CAP   CAH  CAO  CAN    0.00   0.0  0
 DT9  CONST_07  OAL   CAO  CAN  CAG  180.00   0.0  0
 DT9  CONST_08  OAK   CAN  CAO  CAH  180.00   0.0  0
 DT9  CONST_09  CAM   CAG  CAN  OAK  180.00   0.0  0
 DT9  CONST_10  CAP   CAH  CAO  OAL  180.00   0.0  0
 DT9  CONST_11  HAG   CAG  CAM  CAI    0.00   0.0  0
 DT9  CONST_12  HAH   CAH  CAP  CAM  180.00   0.0  0
 DT9  Var_01    CAJ   CAI  CAM  CAG  162.95  30.0  1
 DT9  Var_02    CAQ   NAR  CAJ  CAI  -62.87  30.0  1
 DT9  Var_03    NAR   CAJ  CAI  CAM   47.00  30.0  1
 DT9  Var_04    CAG   CAN  OAK  CAA    2.16  30.0  2
 DT9  Var_05    CAH   CAO  OAL  CAB    0.63  30.0  2
 DT9  Var_06    CAJ   NAR  SAS  NAD  151.70  30.0  2
 DT9  Var_07    HAA   CAA  OAK  CAN  -62.90  30.0  3
 DT9  Var_08    HAB   CAB  OAL  CAO   61.25  30.0  3
 DT9  Var_09    HNAD  NAD  SAS  NAR  -69.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DT9  chir_01  CAQ  CAC  CAP  NAR  negativ

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
 DT9  plan-1  CAG  0.020
 DT9  plan-1  CAH  0.020
 DT9  plan-1  CAI  0.020
 DT9  plan-1  OAK  0.020
 DT9  plan-1  OAL  0.020
 DT9  plan-1  CAM  0.020
 DT9  plan-1  CAN  0.020
 DT9  plan-1  CAO  0.020
 DT9  plan-1  CAP  0.020
 DT9  plan-1  CAQ  0.020
 DT9  plan-1  HAG  0.020
 DT9  plan-1  HAH  0.020

