# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:13:53 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1
#
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
 2C7  2C7  '2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate'  ligand  45  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2C7
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
 2C7  CAE   C  CH2   0  -0.434  -5.4018   0.4830  -0.1740
 2C7  CAA   C  CH2   0  -0.430  -6.1675  -0.1003   1.0123
 2C7  CAB   C  CH2   0  -0.425  -6.4000  -1.6066   0.9906
 2C7  CAC   C  CH2   0  -0.437  -5.1642  -2.4751   0.7639
 2C7  CAD   C  CH2   0  -0.440  -4.5915  -2.3472  -0.6488
 2C7  CAG   C  CH2   0  -0.414  -3.5920  -1.2109  -0.8642
 2C7  CAF   C  CH1   0  -0.224  -3.9131   0.1163  -0.1716
 2C7  CAH   C  CH2   0  -0.523  -3.1023   1.2543  -0.8161
 2C7  CAI   C  CR5   0  -0.131  -1.6355   1.0214  -0.8672
 2C7  CAJ   C  CR15  0  -0.208  -0.8116   0.8644  -1.9034
 2C7  SAP   S  S     0   1.240  -0.6897   0.9933   0.6504
 2C7  OAO   O  OS    0  -0.648  -0.7730   2.2906   1.3097
 2C7  OAW   O  OS    0  -0.640  -0.9698  -0.1972   1.4455
 2C7  CAQ   C  CR56  0  -0.228   0.8529   0.7926  -0.2004
 2C7  CAR   C  CR16  0  -0.309   2.1035   0.6909   0.3584
 2C7  CAK   C  CR56  0   0.230   0.6081   0.7187  -1.5661
 2C7  CAL   C  CR16  0  -0.314   1.6779   0.5424  -2.4270
 2C7  CAM   C  CR16  0  -0.270   2.9599   0.4362  -1.8989
 2C7  CAS   C  CR6   0   0.327   3.1613   0.5162  -0.5293
 2C7  OAT   O  OC2   0  -0.599   4.4503   0.4742  -0.0429
 2C7  SAU   S  S     0   1.575   5.0222  -0.9390   0.5339
 2C7  OAA   O  OS    0  -0.622   6.3506  -0.5664   0.9464
 2C7  OAN   O  OS    0  -0.634   4.0650  -1.4723   1.4724
 2C7  NAV   N  NC2   0  -0.897   4.9984  -1.8797  -0.7846
 2C7  HAE   H  HCH2  0   0.220  -5.8654   0.1887  -1.1220
 2C7  HAEA  H  HCH2  0   0.231  -5.4963   1.5719  -0.1223
 2C7  HAA   H  HCH2  0   0.210  -5.6310   0.1727   1.9278
 2C7  HAAA  H  HCH2  0   0.224  -7.1415   0.3925   1.0822
 2C7  HAB   H  HCH2  0   0.221  -6.8729  -1.8927   1.9346
 2C7  HABA  H  HCH2  0   0.207  -7.1275  -1.8426   0.2060
 2C7  HAC   H  HCH2  0   0.214  -4.3963  -2.2572   1.5146
 2C7  HACA  H  HCH2  0   0.226  -5.4533  -3.5159   0.9313
 2C7  HAD   H  HCH2  0   0.229  -4.0978  -3.2807  -0.9307
 2C7  HADA  H  HCH2  0   0.213  -5.4273  -2.2397  -1.3473
 2C7  HAG   H  HCH2  0   0.223  -2.6026  -1.5366  -0.5315
 2C7  HAGA  H  HCH2  0   0.217  -3.5003  -1.0379  -1.9425
 2C7  HAF   H  HCH1  0   0.230  -3.6040   0.0413   0.8761
 2C7  HAH   H  HCH2  0   0.267  -3.4510   1.4157  -1.8401
 2C7  HAHA  H  HCH2  0   0.272  -3.2936   2.1850  -0.2720
 2C7  HAJ   H  HCR5  0   0.291  -1.1505   0.8645  -2.9313
 2C7  HAR   H  HCR6  0   0.305   2.2662   0.7686   1.4253
 2C7  HAL   H  HCR6  0   0.282   1.5258   0.4868  -3.4967
 2C7  HAM   H  HCR6  0   0.293   3.8079   0.3053  -2.5570
 2C7  HNAV  H  HNC2  0   0.436   5.8208  -1.8284  -1.3736
 2C7  HNAA  H  HNC2  0   0.440   4.6705  -2.8234  -0.6230

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
 2C7  CAE  CAA   single    1.528  0.020  1.528
 2C7  CAE  CAF   single    1.533  0.020  1.533
 2C7  CAA  CAB   single    1.524  0.020  1.524
 2C7  CAB  CAC   single    1.527  0.020  1.527
 2C7  CAC  CAD   single    1.530  0.020  1.530
 2C7  CAD  CAG   single    1.529  0.020  1.529
 2C7  CAG  CAF   single    1.531  0.020  1.531
 2C7  CAF  CAH   single    1.539  0.020  1.539
 2C7  CAH  CAI   single    1.486  0.020  1.486
 2C7  CAI  CAJ   double    1.333  0.020  1.333
 2C7  CAI  SAP   single    1.788  0.020  1.788
 2C7  CAJ  CAK   single    1.466  0.020  1.466
 2C7  SAP  OAO   double    1.458  0.020  1.458
 2C7  SAP  OAW   double    1.459  0.020  1.459
 2C7  SAP  CAQ   single    1.773  0.020  1.773
 2C7  CAQ  CAR   aromatic  1.374  0.020  1.374
 2C7  CAQ  CAK   aromatic  1.389  0.020  1.389
 2C7  CAR  CAS   aromatic  1.392  0.020  1.392
 2C7  CAK  CAL   aromatic  1.384  0.020  1.384
 2C7  CAL  CAM   aromatic  1.391  0.020  1.391
 2C7  CAM  CAS   aromatic  1.387  0.020  1.387
 2C7  CAS  OAT   single    1.378  0.020  1.378
 2C7  OAT  SAU   single    1.630  0.020  1.630
 2C7  SAU  OAA   deloc     1.440  0.020  1.440
 2C7  SAU  OAN   deloc     1.443  0.020  1.443
 2C7  SAU  NAV   single    1.620  0.020  1.620
 2C7  CAE  HAE   single    0.970  0.020  1.090
 2C7  CAE  HAEA  single    0.970  0.020  1.090
 2C7  CAA  HAA   single    0.970  0.020  1.090
 2C7  CAA  HAAA  single    0.970  0.020  1.090
 2C7  CAB  HAB   single    0.970  0.020  1.090
 2C7  CAB  HABA  single    0.970  0.020  1.090
 2C7  CAC  HAC   single    0.970  0.020  1.090
 2C7  CAC  HACA  single    0.970  0.020  1.090
 2C7  CAD  HAD   single    0.970  0.020  1.090
 2C7  CAD  HADA  single    0.970  0.020  1.090
 2C7  CAG  HAG   single    0.970  0.020  1.090
 2C7  CAG  HAGA  single    0.970  0.020  1.090
 2C7  CAF  HAF   single    0.970  0.020  1.090
 2C7  CAH  HAH   single    0.970  0.020  1.090
 2C7  CAH  HAHA  single    0.970  0.020  1.090
 2C7  CAJ  HAJ   single    0.930  0.020  1.080
 2C7  CAR  HAR   single    0.930  0.020  1.080
 2C7  CAL  HAL   single    0.930  0.020  1.080
 2C7  CAM  HAM   single    0.930  0.020  1.080
 2C7  NAV  HNAV  single    0.890  0.020  1.040
 2C7  NAV  HNAA  single    0.890  0.020  1.040

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
 2C7  HAEA  CAE  HAE   105.77  3.000
 2C7  HAEA  CAE  CAF   108.77  3.000
 2C7  HAE   CAE  CAF   110.37  3.000
 2C7  HAEA  CAE  CAA   107.45  3.000
 2C7  HAE   CAE  CAA   110.93  3.000
 2C7  CAF   CAE  CAA   113.21  3.000
 2C7  HAAA  CAA  HAA   105.69  3.000
 2C7  HAAA  CAA  CAB   108.07  3.000
 2C7  HAA   CAA  CAB   109.44  3.000
 2C7  HAAA  CAA  CAE   108.90  3.000
 2C7  HAA   CAA  CAE   107.95  3.000
 2C7  CAB   CAA  CAE   116.28  3.000
 2C7  HABA  CAB  HAB   105.94  3.000
 2C7  HABA  CAB  CAC   107.97  3.000
 2C7  HAB   CAB  CAC   109.21  3.000
 2C7  HABA  CAB  CAA   108.93  3.000
 2C7  HAB   CAB  CAA   108.19  3.000
 2C7  CAC   CAB  CAA   116.14  3.000
 2C7  HACA  CAC  HAC   105.65  3.000
 2C7  HACA  CAC  CAD   108.66  3.000
 2C7  HAC   CAC  CAD   110.71  3.000
 2C7  HACA  CAC  CAB   107.74  3.000
 2C7  HAC   CAC  CAB   110.63  3.000
 2C7  CAD   CAC  CAB   113.11  3.000
 2C7  HADA  CAD  HAD   105.32  3.000
 2C7  HADA  CAD  CAG   109.66  3.000
 2C7  HAD   CAD  CAG   107.65  3.000
 2C7  HADA  CAD  CAC   108.16  3.000
 2C7  HAD   CAD  CAC   109.63  3.000
 2C7  CAG   CAD  CAC   115.91  3.000
 2C7  HAGA  CAG  HAG   105.71  3.000
 2C7  HAGA  CAG  CAF   109.01  3.000
 2C7  HAG   CAG  CAF   108.08  3.000
 2C7  HAGA  CAG  CAD   108.10  3.000
 2C7  HAG   CAG  CAD   109.11  3.000
 2C7  CAF   CAG  CAD   116.33  3.000
 2C7  HAF   CAF  CAH   107.63  3.000
 2C7  HAF   CAF  CAG   108.31  3.000
 2C7  CAH   CAF  CAG   109.95  3.000
 2C7  HAF   CAF  CAE   106.97  3.000
 2C7  CAH   CAF  CAE   109.51  3.000
 2C7  CAG   CAF  CAE   114.22  3.000
 2C7  HAHA  CAH  HAH   106.51  3.000
 2C7  HAHA  CAH  CAI   108.83  3.000
 2C7  HAH   CAH  CAI   107.80  3.000
 2C7  HAHA  CAH  CAF   109.17  3.000
 2C7  HAH   CAH  CAF   109.47  3.000
 2C7  CAI   CAH  CAF   114.74  3.000
 2C7  SAP   CAI  CAJ   109.32  3.000
 2C7  SAP   CAI  CAH   119.69  3.000
 2C7  CAJ   CAI  CAH   130.93  3.000
 2C7  HAJ   CAJ  CAK   121.43  3.000
 2C7  HAJ   CAJ  CAI   123.00  3.000
 2C7  CAK   CAJ  CAI   115.55  3.000
 2C7  CAQ   SAP  OAW   109.65  3.000
 2C7  CAQ   SAP  OAO   111.57  3.000
 2C7  OAW   SAP  OAO   117.96  3.000
 2C7  CAQ   SAP  CAI    93.14  3.000
 2C7  OAW   SAP  CAI   111.95  3.000
 2C7  OAO   SAP  CAI   109.85  3.000
 2C7  CAK   CAQ  CAR   123.81  3.000
 2C7  CAK   CAQ  SAP   108.93  3.000
 2C7  CAR   CAQ  SAP   127.25  3.000
 2C7  HAR   CAR  CAS   121.57  3.000
 2C7  HAR   CAR  CAQ   122.19  3.000
 2C7  CAS   CAR  CAQ   116.21  3.000
 2C7  CAL   CAK  CAQ   118.81  3.000
 2C7  CAL   CAK  CAJ   128.15  3.000
 2C7  CAQ   CAK  CAJ   113.04  3.000
 2C7  HAL   CAL  CAM   120.08  3.000
 2C7  HAL   CAL  CAK   120.85  3.000
 2C7  CAM   CAL  CAK   119.07  3.000
 2C7  HAM   CAM  CAS   119.62  3.000
 2C7  HAM   CAM  CAL   120.07  3.000
 2C7  CAS   CAM  CAL   120.30  3.000
 2C7  OAT   CAS  CAM   118.85  3.000
 2C7  OAT   CAS  CAR   119.30  3.000
 2C7  CAM   CAS  CAR   121.79  3.000
 2C7  SAU   OAT  CAS   118.64  3.000
 2C7  NAV   SAU  OAN   107.76  3.000
 2C7  NAV   SAU  OAA   113.39  3.000
 2C7  OAN   SAU  OAA   121.42  3.000
 2C7  NAV   SAU  OAT   102.14  3.000
 2C7  OAN   SAU  OAT   108.54  3.000
 2C7  OAA   SAU  OAT   101.58  3.000
 2C7  HNAA  NAV  HNAV  113.77  3.000
 2C7  HNAA  NAV  SAU   114.60  3.000
 2C7  HNAV  NAV  SAU   115.60  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
 2C7  CONST_01  CAM   CAS  CAR  CAQ     0.00   0.0  0
 2C7  CONST_02  CAM   CAL  CAK  CAQ     0.00   0.0  0
 2C7  CONST_03  CAL   CAK  CAQ  CAR     0.00   0.0  0
 2C7  CONST_04  CAL   CAM  CAS  CAR     0.00   0.0  0
 2C7  CONST_05  CAS   CAR  CAQ  CAK     0.00   0.0  0
 2C7  CONST_06  CAS   CAM  CAL  CAK     0.00   0.0  0
 2C7  CONST_07  OAT   CAS  CAR  CAQ   180.00   0.0  0
 2C7  CONST_08  OAT   CAS  CAM  CAL   180.00   0.0  0
 2C7  CONST_09  HAL   CAL  CAK  CAJ     0.00   0.0  0
 2C7  CONST_10  HAR   CAR  CAQ  SAP     0.00   0.0  0
 2C7  CONST_11  HAM   CAM  CAS  CAR   180.00   0.0  0
 2C7  Var_01    CAJ   CAI  CAH  CAF   114.99  30.0  3
 2C7  Var_02    OAA   SAU  OAT  CAS  -179.30  30.0  3
 2C7  Var_03    HNAV  NAV  SAU  OAT    86.38  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
 2C7  chir_01  CAF  CAE  CAG  CAH  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
 2C7  plan-1  CAH  0.020
 2C7  plan-1  CAI  0.020
 2C7  plan-1  CAJ  0.020
 2C7  plan-1  SAP  0.020
 2C7  plan-1  OAO  0.020
 2C7  plan-1  OAW  0.020
 2C7  plan-1  CAQ  0.020
 2C7  plan-1  CAR  0.020
 2C7  plan-1  CAK  0.020
 2C7  plan-1  CAL  0.020
 2C7  plan-1  CAM  0.020
 2C7  plan-1  CAS  0.020
 2C7  plan-1  OAT  0.020
 2C7  plan-1  HAJ  0.020
 2C7  plan-1  HAR  0.020
 2C7  plan-1  HAL  0.020
 2C7  plan-1  HAM  0.020

