# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:37:19 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN(Cc2cc1OC)[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
 DT7  DT7  6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide  ligand  34  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DT7
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
 DT7  CAA   C  CH3   0  -0.437   4.6021   2.2683   0.1356
 DT7  CAB   C  CH3   0  -0.438   3.5576  -3.0225  -0.0968
 DT7  NAD   N  NC2   0  -0.895  -4.1950  -0.3690  -1.3449
 DT7  OAE   O  OS    0  -0.666  -4.3472   0.8170   0.8226
 DT7  OAF   O  OS    0  -0.657  -3.6214  -1.5743   0.8672
 DT7  CAG   C  CR16  0  -0.434   1.9161   1.4591  -0.0048
 DT7  CAH   C  CR16  0  -0.421   1.3822  -1.2453  -0.1280
 DT7  CAI   C  CH2   0  -0.486  -0.5303   2.0299  -0.1205
 DT7  CAJ   C  CH2   0  -0.320  -1.7993   1.4202  -0.6807
 DT7  OAK   O  O2    0  -0.465   4.2688   0.8965   0.0943
 DT7  OAL   O  O2    0  -0.465   3.7693  -1.6287  -0.0124
 DT7  CAM   C  CR6   0   0.065   0.5876   1.0249  -0.0932
 DT7  CAN   C  CR6   0   0.314   2.9667   0.5637   0.0191
 DT7  CAO   C  CR6   0   0.314   2.6929  -0.8205  -0.0443
 DT7  CAP   C  CR6   0   0.029   0.3232  -0.3300  -0.1507
 DT7  CAQ   C  CH2   0  -0.318  -1.0776  -0.8743  -0.2639
 DT7  NAR   N  N     0  -0.603  -2.0542   0.1687   0.0334
 DT7  SAS   S  S     0   1.506  -3.6258  -0.2802   0.2072
 DT7  HAA   H  HCH3  0   0.260   5.6872   2.3223   0.1777
 DT7  HAAA  H  HCH3  0   0.227   4.2573   2.7990  -0.7561
 DT7  HAAB  H  HCH3  0   0.227   4.1912   2.7638   1.0197
 DT7  HAB   H  HCH3  0   0.227   3.0607  -3.3053  -1.0289
 DT7  HABA  H  HCH3  0   0.260   4.5403  -3.4870  -0.0683
 DT7  HABB  H  HCH3  0   0.227   2.9668  -3.3981   0.7434
 DT7  HNAD  H  HNC2  0   0.418  -5.2078  -0.3122  -1.3806
 DT7  HNAA  H  HNC2  0   0.411  -3.8790  -1.1993  -1.8355
 DT7  HAG   H  HCR6  0   0.276   2.1008   2.5252   0.0398
 DT7  HAH   H  HCR6  0   0.278   1.1549  -2.3034  -0.1763
 DT7  HAI   H  HCH2  0   0.255  -0.2478   2.8926  -0.7278
 DT7  HAIA  H  HCH2  0   0.255  -0.7247   2.4076   0.8875
 DT7  HAJ   H  HCH2  0   0.274  -2.6337   2.1047  -0.5454
 DT7  HAJA  H  HCH2  0   0.247  -1.6957   1.2305  -1.7545
 DT7  HAQ   H  HCH2  0   0.251  -1.2259  -1.2830  -1.2732
 DT7  HAQA  H  HCH2  0   0.283  -1.2028  -1.6932   0.4421

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
 DT7  CAA  OAK   single    1.412  0.020  1.412
 DT7  CAB  OAL   single    1.412  0.020  1.412
 DT7  NAD  SAS   single    1.656  0.020  1.656
 DT7  OAE  SAS   double    1.450  0.020  1.450
 DT7  OAF  SAS   double    1.453  0.020  1.453
 DT7  CAG  CAM   aromatic  1.400  0.020  1.400
 DT7  CAG  CAN   aromatic  1.381  0.020  1.381
 DT7  CAH  CAO   aromatic  1.380  0.020  1.380
 DT7  CAH  CAP   aromatic  1.400  0.020  1.400
 DT7  CAI  CAJ   single    1.515  0.020  1.515
 DT7  CAI  CAM   single    1.503  0.020  1.503
 DT7  CAJ  NAR   single    1.463  0.020  1.463
 DT7  OAK  CAN   single    1.346  0.020  1.346
 DT7  OAL  CAO   single    1.346  0.020  1.346
 DT7  CAM  CAP   aromatic  1.382  0.020  1.382
 DT7  CAN  CAO   aromatic  1.412  0.020  1.412
 DT7  CAP  CAQ   single    1.507  0.020  1.507
 DT7  CAQ  NAR   single    1.459  0.020  1.459
 DT7  NAR  SAS   single    1.644  0.020  1.644
 DT7  CAA  HAA   single    0.970  0.020  1.090
 DT7  CAA  HAAA  single    0.970  0.020  1.090
 DT7  CAA  HAAB  single    0.970  0.020  1.090
 DT7  CAB  HAB   single    0.970  0.020  1.090
 DT7  CAB  HABA  single    0.970  0.020  1.090
 DT7  CAB  HABB  single    0.970  0.020  1.090
 DT7  NAD  HNAD  single    0.890  0.020  1.040
 DT7  NAD  HNAA  single    0.890  0.020  1.040
 DT7  CAG  HAG   single    0.930  0.020  1.080
 DT7  CAH  HAH   single    0.930  0.020  1.080
 DT7  CAI  HAI   single    0.970  0.020  1.090
 DT7  CAI  HAIA  single    0.970  0.020  1.090
 DT7  CAJ  HAJ   single    0.970  0.020  1.090
 DT7  CAJ  HAJA  single    0.970  0.020  1.090
 DT7  CAQ  HAQ   single    0.970  0.020  1.090
 DT7  CAQ  HAQA  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
 DT7  HAAB  CAA  HAAA  108.71  3.000
 DT7  HAAB  CAA  HAA   108.74  3.000
 DT7  HAAA  CAA  HAA   108.80  3.000
 DT7  HAAB  CAA  OAK   112.03  3.000
 DT7  HAAA  CAA  OAK   111.91  3.000
 DT7  HAA   CAA  OAK   106.55  3.000
 DT7  HABB  CAB  HABA  108.75  3.000
 DT7  HABB  CAB  HAB   108.70  3.000
 DT7  HABA  CAB  HAB   108.81  3.000
 DT7  HABB  CAB  OAL   111.97  3.000
 DT7  HABA  CAB  OAL   106.53  3.000
 DT7  HAB   CAB  OAL   111.98  3.000
 DT7  HNAA  NAD  HNAD  109.85  3.000
 DT7  HNAA  NAD  SAS   112.96  3.000
 DT7  HNAD  NAD  SAS   111.90  3.000
 DT7  HAG   CAG  CAN   120.53  3.000
 DT7  HAG   CAG  CAM   118.01  3.000
 DT7  CAN   CAG  CAM   121.46  3.000
 DT7  HAH   CAH  CAP   118.63  3.000
 DT7  HAH   CAH  CAO   120.16  3.000
 DT7  CAP   CAH  CAO   121.20  3.000
 DT7  HAIA  CAI  HAI   106.59  3.000
 DT7  HAIA  CAI  CAM   110.26  3.000
 DT7  HAI   CAI  CAM   110.23  3.000
 DT7  HAIA  CAI  CAJ   109.32  3.000
 DT7  HAI   CAI  CAJ   109.20  3.000
 DT7  CAM   CAI  CAJ   111.13  3.000
 DT7  HAJA  CAJ  HAJ   107.66  3.000
 DT7  HAJA  CAJ  NAR   110.29  3.000
 DT7  HAJ   CAJ  NAR   110.12  3.000
 DT7  HAJA  CAJ  CAI   110.67  3.000
 DT7  HAJ   CAJ  CAI   110.07  3.000
 DT7  NAR   CAJ  CAI   108.04  3.000
 DT7  CAN   OAK  CAA   118.03  3.000
 DT7  CAO   OAL  CAB   118.11  3.000
 DT7  CAP   CAM  CAI   120.83  3.000
 DT7  CAP   CAM  CAG   119.22  3.000
 DT7  CAI   CAM  CAG   119.95  3.000
 DT7  CAO   CAN  OAK   115.61  3.000
 DT7  CAO   CAN  CAG   119.16  3.000
 DT7  OAK   CAN  CAG   125.23  3.000
 DT7  CAN   CAO  OAL   115.61  3.000
 DT7  CAN   CAO  CAH   119.24  3.000
 DT7  OAL   CAO  CAH   125.16  3.000
 DT7  CAQ   CAP  CAM   122.36  3.000
 DT7  CAQ   CAP  CAH   117.92  3.000
 DT7  CAM   CAP  CAH   119.72  3.000
 DT7  HAQA  CAQ  HAQ   107.49  3.000
 DT7  HAQA  CAQ  NAR   109.18  3.000
 DT7  HAQ   CAQ  NAR   111.26  3.000
 DT7  HAQA  CAQ  CAP   109.27  3.000
 DT7  HAQ   CAQ  CAP   109.19  3.000
 DT7  NAR   CAQ  CAP   110.40  3.000
 DT7  SAS   NAR  CAQ   117.79  3.000
 DT7  SAS   NAR  CAJ   116.86  3.000
 DT7  CAQ   NAR  CAJ   113.28  3.000
 DT7  NAR   SAS  OAF   106.76  3.000
 DT7  NAR   SAS  OAE   108.29  3.000
 DT7  OAF   SAS  OAE   118.86  3.000
 DT7  NAR   SAS  NAD   104.14  3.000
 DT7  OAF   SAS  NAD   112.28  3.000
 DT7  OAE   SAS  NAD   105.51  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
 DT7  CONST_01  CAH   CAP  CAM  CAG     0.00   0.0  0
 DT7  CONST_02  CAH   CAO  CAN  CAG     0.00   0.0  0
 DT7  CONST_03  CAO   CAN  CAG  CAM     0.00   0.0  0
 DT7  CONST_04  CAO   CAH  CAP  CAM     0.00   0.0  0
 DT7  CONST_05  CAP   CAM  CAG  CAN     0.00   0.0  0
 DT7  CONST_06  CAP   CAH  CAO  CAN     0.00   0.0  0
 DT7  CONST_07  OAL   CAO  CAN  CAG   180.00   0.0  0
 DT7  CONST_08  OAK   CAN  CAO  CAH   180.00   0.0  0
 DT7  CONST_09  CAM   CAG  CAN  OAK   180.00   0.0  0
 DT7  CONST_10  CAP   CAH  CAO  OAL   180.00   0.0  0
 DT7  CONST_11  HAG   CAG  CAM  CAI     0.00   0.0  0
 DT7  CONST_12  HAH   CAH  CAP  CAM   180.00   0.0  0
 DT7  Var_01    CAJ   CAI  CAM  CAG   160.66  30.0  1
 DT7  Var_02    NAR   CAQ  CAP  CAH   166.99  30.0  1
 DT7  Var_03    CAQ   NAR  CAJ  CAI   -68.51  30.0  1
 DT7  Var_04    CAP   CAQ  NAR  CAJ    48.37  30.0  1
 DT7  Var_05    NAR   CAJ  CAI  CAM    50.63  30.0  1
 DT7  Var_06    CAG   CAN  OAK  CAA    -0.85  30.0  2
 DT7  Var_07    CAH   CAO  OAL  CAB     1.32  30.0  2
 DT7  Var_08    CAJ   NAR  SAS  NAD    57.72  30.0  3
 DT7  Var_09    HAA   CAA  OAK  CAN  -179.08  30.0  3
 DT7  Var_10    HAB   CAB  OAL  CAO    60.36  30.0  3
 DT7  Var_11    HNAD  NAD  SAS  NAR  -159.72  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
 DT7  plan-1  CAG  0.020
 DT7  plan-1  CAH  0.020
 DT7  plan-1  CAI  0.020
 DT7  plan-1  OAK  0.020
 DT7  plan-1  OAL  0.020
 DT7  plan-1  CAM  0.020
 DT7  plan-1  CAN  0.020
 DT7  plan-1  CAO  0.020
 DT7  plan-1  CAP  0.020
 DT7  plan-1  CAQ  0.020
 DT7  plan-1  HAG  0.020
 DT7  plan-1  HAH  0.020

