# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:07:36 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
#
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
 3SZ  3SZ  3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline  ligand  53  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3SZ
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
 3SZ  NAA   N  NH2   0  -0.859   5.6128  -1.6099  -1.9276
 3SZ  OAB   O  OS    0  -0.636   0.8063  -1.3738  -0.0950
 3SZ  OAC   O  OS    0  -0.648   1.0389   0.1207   1.9229
 3SZ  OAD   O  OS    0  -0.656  -3.7443   2.0984  -1.2334
 3SZ  OAE   O  OS    0  -0.657  -3.3555   2.7369   1.1682
 3SZ  CAF   C  CR16  0  -0.237   5.2617   0.5199   1.0499
 3SZ  CAG   C  CR16  0  -0.312   5.8378  -0.1885   0.0110
 3SZ  CAH   C  CR16  0  -0.291   3.8869   0.5182   1.2475
 3SZ  CAI   C  CR16  0  -0.247  -2.2885   0.0380   1.6890
 3SZ  CAJ   C  CR16  0  -0.346  -2.0337  -1.2844   2.0013
 3SZ  CAK   C  CR16  0  -0.327   3.6618  -0.9418  -0.6810
 3SZ  CAL   C  CR16  0  -0.365  -2.7286  -0.6019  -0.5978
 3SZ  CAM   C  CH2   0  -0.421  -0.4647   1.5000  -2.4157
 3SZ  CAN   C  CH2   0  -0.226  -2.2241  -4.5194   0.4198
 3SZ  CAO   C  CH2   0  -0.230  -1.8552  -4.0619  -0.9691
 3SZ  CAP   C  CH2   0  -0.310   0.8592   1.0600  -1.8073
 3SZ  CAQ   C  CH2   0  -0.336  -1.0443   2.7955  -1.8560
 3SZ  CAR   C  CH2   0  -0.355   0.8939   2.4449   0.2301
 3SZ  CAS   C  CH2   0  -0.254  -0.4859   2.9699   0.5962
 3SZ  OAT   O  O2    0  -0.474  -1.8417  -3.5399   1.3773
 3SZ  OAU   O  O2    0  -0.480  -2.5217  -2.8438  -1.2708
 3SZ  CAV   C  CR6   0   0.333   5.0483  -0.9357  -0.8742
 3SZ  CAW   C  CR6   0  -0.160   3.1086  -0.2170   0.3632
 3SZ  CAX   C  CR6   0  -0.183  -2.6294   0.3729   0.3857
 3SZ  CAY   C  CR6   0   0.350  -2.1077  -2.2679   1.0268
 3SZ  CAZ   C  CR6   0   0.346  -2.4528  -1.9201  -0.2864
 3SZ  NBA   N  N     0  -0.557   0.8324   1.1115  -0.3476
 3SZ  NBB   N  N     0  -0.570  -1.4652   2.7362  -0.4583
 3SZ  SBC   S  S     0   1.388   1.3397  -0.1770   0.5319
 3SZ  SBD   S  S     0   1.373  -2.9055   2.0665  -0.0436
 3SZ  HNAA  H  HNH2  0   0.386   6.5859  -1.8511  -1.8311
 3SZ  HNAB  H  HNH2  0   0.385   5.0699  -2.3629  -2.3181
 3SZ  HAF   H  HCR6  0   0.266   5.8960   1.0782   1.7259
 3SZ  HAG   H  HCR6  0   0.269   6.9134  -0.1728  -0.1189
 3SZ  HAH   H  HCR6  0   0.271   3.4513   1.0589   2.0752
 3SZ  HAJ   H  HCR6  0   0.273  -1.7692  -1.5636   3.0128
 3SZ  HAK   H  HCR6  0   0.280   3.0343  -1.5241  -1.3439
 3SZ  HAL   H  HCR6  0   0.287  -3.0151  -0.3558  -1.6120
 3SZ  HAM   H  HCH2  0   0.251  -0.3103   1.6356  -3.4888
 3SZ  HAMA  H  HCH2  0   0.243  -1.1936   0.6971  -2.3086
 3SZ  HAN   H  HCH2  0   0.249  -3.3004  -4.7061   0.4885
 3SZ  HANA  H  HCH2  0   0.265  -1.6976  -5.4377   0.6746
 3SZ  HAO   H  HCH2  0   0.247  -0.7720  -3.9288  -1.0569
 3SZ  HAOA  H  HCH2  0   0.264  -2.1750  -4.7952  -1.7076
 3SZ  HAP   H  HCH2  0   0.270   1.0775   0.0481  -2.1433
 3SZ  HAPA  H  HCH2  0   0.246   1.6734   1.6974  -2.1672
 3SZ  HAQ   H  HCH2  0   0.266  -0.3198   3.6098  -1.9331
 3SZ  HAQA  H  HCH2  0   0.283  -1.8915   3.1037  -2.4647
 3SZ  HAR   H  HCH2  0   0.265   1.3810   3.1054  -0.4901
 3SZ  HARA  H  HCH2  0   0.287   1.5161   2.4780   1.1243
 3SZ  HAS   H  HCH2  0   0.260  -0.8054   2.4824   1.5152
 3SZ  HASA  H  HCH2  0   0.261  -0.4085   4.0386   0.8129
 3SZ  HAI   H  HCR6  0   0.274  -2.2366   0.7853   2.4672

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
 3SZ  NAA  CAV   single    1.372  0.020  1.372
 3SZ  OAB  SBC   double    1.453  0.020  1.453
 3SZ  OAC  SBC   double    1.454  0.020  1.454
 3SZ  OAD  SBD   double    1.456  0.020  1.456
 3SZ  OAE  SBD   double    1.456  0.020  1.456
 3SZ  CAF  CAG   aromatic  1.383  0.020  1.383
 3SZ  CAF  CAH   aromatic  1.389  0.020  1.389
 3SZ  CAG  CAV   aromatic  1.402  0.020  1.402
 3SZ  CAH  CAW   aromatic  1.389  0.020  1.389
 3SZ  CAI  CAJ   aromatic  1.382  0.020  1.382
 3SZ  CAI  CAX   aromatic  1.388  0.020  1.388
 3SZ  CAJ  CAY   aromatic  1.387  0.020  1.387
 3SZ  CAK  CAV   aromatic  1.400  0.020  1.400
 3SZ  CAK  CAW   aromatic  1.386  0.020  1.386
 3SZ  CAL  CAX   aromatic  1.388  0.020  1.388
 3SZ  CAL  CAZ   aromatic  1.382  0.020  1.382
 3SZ  CAM  CAP   single    1.522  0.020  1.522
 3SZ  CAM  CAQ   single    1.526  0.020  1.526
 3SZ  CAN  CAO   single    1.508  0.020  1.508
 3SZ  CAN  OAT   single    1.422  0.020  1.422
 3SZ  CAO  OAU   single    1.421  0.020  1.421
 3SZ  CAP  NBA   single    1.461  0.020  1.461
 3SZ  CAQ  NBB   single    1.461  0.020  1.461
 3SZ  CAR  CAS   single    1.521  0.020  1.521
 3SZ  CAR  NBA   single    1.454  0.020  1.454
 3SZ  CAS  NBB   single    1.458  0.020  1.458
 3SZ  OAT  CAY   single    1.346  0.020  1.346
 3SZ  OAU  CAZ   single    1.352  0.020  1.352
 3SZ  CAW  SBC   single    1.777  0.020  1.777
 3SZ  CAX  SBD   single    1.769  0.020  1.769
 3SZ  CAY  CAZ   aromatic  1.402  0.020  1.402
 3SZ  NBA  SBC   single    1.640  0.020  1.640
 3SZ  NBB  SBD   single    1.642  0.020  1.642
 3SZ  NAA  HNAA  single    0.890  0.020  1.040
 3SZ  NAA  HNAB  single    0.890  0.020  1.040
 3SZ  CAF  HAF   single    0.930  0.020  1.080
 3SZ  CAG  HAG   single    0.930  0.020  1.080
 3SZ  CAH  HAH   single    0.930  0.020  1.080
 3SZ  CAI  HAI   single    0.930  0.020  1.080
 3SZ  CAJ  HAJ   single    0.930  0.020  1.080
 3SZ  CAK  HAK   single    0.930  0.020  1.080
 3SZ  CAL  HAL   single    0.930  0.020  1.080
 3SZ  CAM  HAM   single    0.970  0.020  1.090
 3SZ  CAM  HAMA  single    0.970  0.020  1.090
 3SZ  CAN  HAN   single    0.970  0.020  1.090
 3SZ  CAN  HANA  single    0.970  0.020  1.090
 3SZ  CAO  HAO   single    0.970  0.020  1.090
 3SZ  CAO  HAOA  single    0.970  0.020  1.090
 3SZ  CAP  HAP   single    0.970  0.020  1.090
 3SZ  CAP  HAPA  single    0.970  0.020  1.090
 3SZ  CAQ  HAQ   single    0.970  0.020  1.090
 3SZ  CAQ  HAQA  single    0.970  0.020  1.090
 3SZ  CAR  HAR   single    0.970  0.020  1.090
 3SZ  CAR  HARA  single    0.970  0.020  1.090
 3SZ  CAS  HAS   single    0.970  0.020  1.090
 3SZ  CAS  HASA  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
 3SZ  HNAB  NAA  HNAA  112.26  3.000
 3SZ  HNAB  NAA  CAV   116.31  3.000
 3SZ  HNAA  NAA  CAV   116.21  3.000
 3SZ  HAF   CAF  CAH   119.47  3.000
 3SZ  HAF   CAF  CAG   119.29  3.000
 3SZ  CAH   CAF  CAG   121.24  3.000
 3SZ  HAG   CAG  CAV   119.41  3.000
 3SZ  HAG   CAG  CAF   119.74  3.000
 3SZ  CAV   CAG  CAF   120.84  3.000
 3SZ  HAH   CAH  CAW   121.79  3.000
 3SZ  HAH   CAH  CAF   120.50  3.000
 3SZ  CAW   CAH  CAF   117.70  3.000
 3SZ  HAI   CAI  CAX   121.42  3.000
 3SZ  HAI   CAI  CAJ   119.36  3.000
 3SZ  CAX   CAI  CAJ   119.22  3.000
 3SZ  HAJ   CAJ  CAY   119.14  3.000
 3SZ  HAJ   CAJ  CAI   120.20  3.000
 3SZ  CAY   CAJ  CAI   120.66  3.000
 3SZ  HAK   CAK  CAW   120.74  3.000
 3SZ  HAK   CAK  CAV   119.46  3.000
 3SZ  CAW   CAK  CAV   119.80  3.000
 3SZ  HAL   CAL  CAZ   118.74  3.000
 3SZ  HAL   CAL  CAX   121.54  3.000
 3SZ  CAZ   CAL  CAX   119.72  3.000
 3SZ  HAMA  CAM  HAM   106.41  3.000
 3SZ  HAMA  CAM  CAQ   109.60  3.000
 3SZ  HAM   CAM  CAQ   107.97  3.000
 3SZ  HAMA  CAM  CAP   109.24  3.000
 3SZ  HAM   CAM  CAP   107.79  3.000
 3SZ  CAQ   CAM  CAP   115.42  3.000
 3SZ  HANA  CAN  HAN   108.48  3.000
 3SZ  HANA  CAN  OAT   107.06  3.000
 3SZ  HAN   CAN  OAT   109.85  3.000
 3SZ  HANA  CAN  CAO   110.68  3.000
 3SZ  HAN   CAN  CAO   110.49  3.000
 3SZ  OAT   CAN  CAO   110.20  3.000
 3SZ  HAOA  CAO  HAO   108.55  3.000
 3SZ  HAOA  CAO  OAU   107.20  3.000
 3SZ  HAO   CAO  OAU   110.05  3.000
 3SZ  HAOA  CAO  CAN   110.39  3.000
 3SZ  HAO   CAO  CAN   110.66  3.000
 3SZ  OAU   CAO  CAN   109.93  3.000
 3SZ  HAPA  CAP  HAP   106.90  3.000
 3SZ  HAPA  CAP  NBA   108.76  3.000
 3SZ  HAP   CAP  NBA   110.18  3.000
 3SZ  HAPA  CAP  CAM   110.32  3.000
 3SZ  HAP   CAP  CAM   108.65  3.000
 3SZ  NBA   CAP  CAM   111.91  3.000
 3SZ  HAQA  CAQ  HAQ   105.42  3.000
 3SZ  HAQA  CAQ  NBB   108.82  3.000
 3SZ  HAQ   CAQ  NBB   106.79  3.000
 3SZ  HAQA  CAQ  CAM   109.34  3.000
 3SZ  HAQ   CAQ  CAM   110.79  3.000
 3SZ  NBB   CAQ  CAM   115.21  3.000
 3SZ  HARA  CAR  HAR   105.55  3.000
 3SZ  HARA  CAR  NBA   112.21  3.000
 3SZ  HAR   CAR  NBA   108.15  3.000
 3SZ  HARA  CAR  CAS   108.05  3.000
 3SZ  HAR   CAR  CAS   110.77  3.000
 3SZ  NBA   CAR  CAS   111.94  3.000
 3SZ  HASA  CAS  HAS   106.94  3.000
 3SZ  HASA  CAS  NBB   110.35  3.000
 3SZ  HAS   CAS  NBB   109.98  3.000
 3SZ  HASA  CAS  CAR   108.72  3.000
 3SZ  HAS   CAS  CAR   108.36  3.000
 3SZ  NBB   CAS  CAR   112.33  3.000
 3SZ  CAY   OAT  CAN   114.99  3.000
 3SZ  CAZ   OAU  CAO   114.04  3.000
 3SZ  CAK   CAV  CAG   118.23  3.000
 3SZ  CAK   CAV  NAA   120.75  3.000
 3SZ  CAG   CAV  NAA   120.99  3.000
 3SZ  SBC   CAW  CAK   118.71  3.000
 3SZ  SBC   CAW  CAH   119.04  3.000
 3SZ  CAK   CAW  CAH   122.20  3.000
 3SZ  SBD   CAX  CAL   119.29  3.000
 3SZ  SBD   CAX  CAI   119.81  3.000
 3SZ  CAL   CAX  CAI   120.88  3.000
 3SZ  CAZ   CAY  OAT   121.81  3.000
 3SZ  CAZ   CAY  CAJ   119.71  3.000
 3SZ  OAT   CAY  CAJ   118.48  3.000
 3SZ  CAY   CAZ  OAU   121.69  3.000
 3SZ  CAY   CAZ  CAL   119.79  3.000
 3SZ  OAU   CAZ  CAL   118.52  3.000
 3SZ  SBC   NBA  CAR   119.60  3.000
 3SZ  SBC   NBA  CAP   120.15  3.000
 3SZ  CAR   NBA  CAP   115.37  3.000
 3SZ  SBD   NBB  CAS   118.17  3.000
 3SZ  SBD   NBB  CAQ   120.73  3.000
 3SZ  CAS   NBB  CAQ   119.47  3.000
 3SZ  NBA   SBC  CAW   105.94  3.000
 3SZ  NBA   SBC  OAC   106.74  3.000
 3SZ  CAW   SBC  OAC   107.54  3.000
 3SZ  NBA   SBC  OAB   107.59  3.000
 3SZ  CAW   SBC  OAB   107.82  3.000
 3SZ  OAC   SBC  OAB   120.37  3.000
 3SZ  NBB   SBD  CAX   108.36  3.000
 3SZ  NBB   SBD  OAE   107.07  3.000
 3SZ  CAX   SBD  OAE   106.68  3.000
 3SZ  NBB   SBD  OAD   106.86  3.000
 3SZ  CAX   SBD  OAD   108.01  3.000
 3SZ  OAE   SBD  OAD   119.46  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
 3SZ  CONST_01  CAK  CAV  CAG  CAF    0.00   0.0  0
 3SZ  CONST_02  CAK  CAW  CAH  CAF    0.00   0.0  0
 3SZ  CONST_03  CAW  CAH  CAF  CAG    0.00   0.0  0
 3SZ  CONST_04  CAW  CAK  CAV  CAG    0.00   0.0  0
 3SZ  CONST_05  CAV  CAG  CAF  CAH    0.00   0.0  0
 3SZ  CONST_06  CAV  CAK  CAW  CAH    0.00   0.0  0
 3SZ  CONST_07  CAZ  CAY  CAJ  CAI    0.00   0.0  0
 3SZ  CONST_08  CAZ  CAL  CAX  CAI    0.00   0.0  0
 3SZ  CONST_09  CAL  CAX  CAI  CAJ    0.00   0.0  0
 3SZ  CONST_10  CAL  CAZ  CAY  CAJ    0.00   0.0  0
 3SZ  CONST_11  CAY  CAJ  CAI  CAX    0.00   0.0  0
 3SZ  CONST_12  CAY  CAZ  CAL  CAX    0.00   0.0  0
 3SZ  CONST_13  CAF  CAG  CAV  NAA  180.00   0.0  0
 3SZ  CONST_14  CAW  CAK  CAV  NAA  180.00   0.0  0
 3SZ  CONST_15  SBC  CAW  CAH  CAF  180.00   0.0  0
 3SZ  CONST_16  SBD  CAX  CAI  CAJ  180.00   0.0  0
 3SZ  CONST_17  SBC  CAW  CAK  CAV  180.00   0.0  0
 3SZ  CONST_18  SBD  CAX  CAL  CAZ  180.00   0.0  0
 3SZ  CONST_19  HAH  CAH  CAF  CAG  180.00   0.0  0
 3SZ  CONST_20  HAK  CAK  CAV  CAG  180.00   0.0  0
 3SZ  CONST_21  HAG  CAG  CAF  CAH  180.00   0.0  0
 3SZ  CONST_22  HAL  CAL  CAX  CAI  180.00   0.0  0
 3SZ  CONST_23  HAI  CAI  CAX  CAL  180.00   0.0  0
 3SZ  CONST_24  HAJ  CAJ  CAY  OAT    0.00   0.0  0
 3SZ  CONST_25  HAF  CAF  CAG  CAV  180.00   0.0  0
 3SZ  Var_01    CAZ  CAY  OAT  CAN  -13.55  30.0  1
 3SZ  Var_02    CAY  CAZ  OAU  CAO  -17.52  30.0  1
 3SZ  Var_03    OAU  CAO  CAN  OAT  -60.15  30.0  1
 3SZ  Var_04    NBA  SBC  CAW  CAH   87.66  30.0  2
 3SZ  Var_05    NBB  SBD  CAX  CAI   87.46  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
 3SZ  plan-1  NAA   0.020
 3SZ  plan-1  CAF   0.020
 3SZ  plan-1  CAG   0.020
 3SZ  plan-1  CAH   0.020
 3SZ  plan-1  CAK   0.020
 3SZ  plan-1  CAV   0.020
 3SZ  plan-1  CAW   0.020
 3SZ  plan-1  SBC   0.020
 3SZ  plan-1  HAF   0.020
 3SZ  plan-1  HAG   0.020
 3SZ  plan-1  HAH   0.020
 3SZ  plan-1  HAK   0.020
 3SZ  plan-2  CAI   0.020
 3SZ  plan-2  CAJ   0.020
 3SZ  plan-2  CAL   0.020
 3SZ  plan-2  OAT   0.020
 3SZ  plan-2  OAU   0.020
 3SZ  plan-2  CAX   0.020
 3SZ  plan-2  CAY   0.020
 3SZ  plan-2  CAZ   0.020
 3SZ  plan-2  SBD   0.020
 3SZ  plan-2  HAJ   0.020
 3SZ  plan-2  HAL   0.020
 3SZ  plan-2  HAI   0.020
 3SZ  plan-3  NAA   0.020
 3SZ  plan-3  CAV   0.020
 3SZ  plan-3  HNAA  0.020
 3SZ  plan-3  HNAB  0.020

