# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:37:09 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
#
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
 XZ2  XZ2  2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide  ligand  43  27  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZ2
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
 XZ2  CL    CL  CL    0  -0.090  -5.5041  -1.7791  -1.9656
 XZ2  CAA   C   CH3   0  -0.539   2.6736  -2.7767   2.0664
 XZ2  CAB   C   CH3   0  -0.547   0.4234  -2.5544   1.1425
 XZ2  OAC   O   O     0  -0.495   0.1975   3.6449  -0.6851
 XZ2  OAD   O   OS    0  -0.648   1.5053  -2.4579  -1.5710
 XZ2  OAE   O   OS    0  -0.648   3.8188  -2.7008  -0.6205
 XZ2  OAF   O   OH1   0  -0.620   4.8279   1.9997   1.2594
 XZ2  OAG   O   OH1   0  -0.597   2.8235   3.5985   0.5767
 XZ2  FAH   F   F     0  -0.294  -5.6894  -1.0168   0.8286
 XZ2  CAJ   C   CR16  0  -0.400  -3.9624   0.5763   0.8512
 XZ2  CAK   C   CR16  0  -0.259  -2.9746   1.2591   0.1620
 XZ2  CAL   C   CR16  0  -0.369   3.6675   0.0883   0.3713
 XZ2  CAM   C   CR16  0  -0.260  -3.5325   0.0763  -1.8491
 XZ2  CAN   C   CH2   0  -0.386  -1.6677   1.7563  -1.9339
 XZ2  CAO   C   CH2   0  -0.271   0.2046   0.1773  -1.3418
 XZ2  CAP   C   CR5   0   0.621   0.4228   2.4460  -0.8005
 XZ2  CAQ   C   CR6   0   0.302   3.7685   1.4392   0.6547
 XZ2  CAR   C   CR6   0   0.602  -4.7316  -0.3535   0.1785
 XZ2  CAS   C   CR6   0   0.289   2.7167   2.3028   0.2969
 XZ2  CAT   C   CR6   0   0.087  -2.7528   1.0171  -1.1915
 XZ2  CAU   C   CR6   0  -0.213  -4.5264  -0.6087  -1.1652
 XZ2  CAV   C   CR56  0   0.112   1.5098   0.3900  -0.6308
 XZ2  CAW   C   CR6   0  -0.331   2.5412  -0.4512  -0.2639
 XZ2  CAX   C   CR56  0  -0.194   1.6247   1.7408  -0.3399
 XZ2  NAY   N   N     0  -0.534   1.8272  -2.8454   0.8798
 XZ2  NAZ   N   NR5   0  -0.506  -0.3673   1.5099  -1.3632
 XZ2  HAA   H   HCH3  0   0.272   2.2402  -3.4329   2.8187
 XZ2  HAAA  H   HCH3  0   0.269   3.6762  -3.1335   1.8499
 XZ2  HAAB  H   HCH3  0   0.237   2.7309  -1.7681   2.4881
 XZ2  HAB   H   HCH3  0   0.234   0.2540  -1.5151   1.4446
 XZ2  HABA  H   HCH3  0   0.269  -0.1900  -2.7881   0.2766
 XZ2  HABB  H   HCH3  0   0.277   0.1000  -3.1969   1.9588
 XZ2  HOAF  H   HOH1  0   0.483   5.4952   1.3339   1.4626
 XZ2  HOAG  H   HOH1  0   0.481   2.0299   4.0637   0.2629
 XZ2  HAJ   H   HCR6  0   0.294  -4.1419   0.7625   1.9019
 XZ2  HAK   H   HCR6  0   0.272  -2.3748   1.9894   0.6904
 XZ2  HAL   H   HCR6  0   0.305   4.4937  -0.5574   0.6440
 XZ2  HAM   H   HCR6  0   0.290  -3.3686  -0.1319  -2.8988
 XZ2  HAN   H   HCH2  0   0.283  -1.6667   1.4623  -2.9863
 XZ2  HANA  H   HCH2  0   0.291  -1.8475   2.8312  -1.9027
 XZ2  HAO   H   HCH2  0   0.291   0.3445  -0.2010  -2.3567
 XZ2  HAOA  H   HCH2  0   0.267  -0.4569  -0.5160  -0.8182
 XZ2  SBA   S   S     0   1.370   2.4598  -2.1998  -0.5056

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
 XZ2  CAU  CL    single    1.722  0.020  1.722
 XZ2  NAY  CAA   single    1.459  0.020  1.459
 XZ2  CAA  HAA   single    0.970  0.020  1.090
 XZ2  CAA  HAAA  single    0.970  0.020  1.090
 XZ2  CAA  HAAB  single    0.970  0.020  1.090
 XZ2  CAB  NAY   single    1.458  0.020  1.458
 XZ2  CAB  HAB   single    0.970  0.020  1.090
 XZ2  CAB  HABA  single    0.970  0.020  1.090
 XZ2  CAB  HABB  single    0.970  0.020  1.090
 XZ2  CAP  OAC   double    1.225  0.020  1.225
 XZ2  OAD  SBA   double    1.453  0.020  1.453
 XZ2  SBA  OAE   double    1.453  0.020  1.453
 XZ2  CAQ  OAF   single    1.342  0.020  1.342
 XZ2  OAF  HOAF  single    0.850  0.020  0.980
 XZ2  CAS  OAG   single    1.330  0.020  1.330
 XZ2  OAG  HOAG  single    0.850  0.020  0.980
 XZ2  FAH  CAR   single    1.334  0.020  1.334
 XZ2  CAJ  CAK   aromatic  1.385  0.020  1.385
 XZ2  CAJ  CAR   aromatic  1.382  0.020  1.382
 XZ2  CAJ  HAJ   single    0.930  0.020  1.080
 XZ2  CAK  CAT   aromatic  1.393  0.020  1.393
 XZ2  CAK  HAK   single    0.930  0.020  1.080
 XZ2  CAW  CAL   aromatic  1.401  0.020  1.401
 XZ2  CAL  CAQ   aromatic  1.384  0.020  1.384
 XZ2  CAL  HAL   single    0.930  0.020  1.080
 XZ2  CAT  CAM   aromatic  1.388  0.020  1.388
 XZ2  CAU  CAM   aromatic  1.387  0.020  1.387
 XZ2  CAM  HAM   single    0.930  0.020  1.080
 XZ2  CAT  CAN   single    1.508  0.020  1.508
 XZ2  CAN  NAZ   single    1.441  0.020  1.441
 XZ2  CAN  HAN   single    0.970  0.020  1.090
 XZ2  CAN  HANA  single    0.970  0.020  1.090
 XZ2  CAO  NAZ   single    1.450  0.020  1.450
 XZ2  CAO  CAV   single    1.501  0.020  1.501
 XZ2  CAO  HAO   single    0.970  0.020  1.090
 XZ2  CAO  HAOA  single    0.970  0.020  1.090
 XZ2  NAZ  CAP   single    1.348  0.020  1.348
 XZ2  CAP  CAX   single    1.468  0.020  1.468
 XZ2  CAQ  CAS   aromatic  1.407  0.020  1.407
 XZ2  CAR  CAU   aromatic  1.383  0.020  1.383
 XZ2  CAX  CAS   aromatic  1.383  0.020  1.383
 XZ2  CAW  CAV   aromatic  1.381  0.020  1.381
 XZ2  CAV  CAX   aromatic  1.387  0.020  1.387
 XZ2  SBA  CAW   single    1.767  0.020  1.767
 XZ2  NAY  SBA   single    1.654  0.020  1.654

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
 XZ2  HAAB  CAA  HAAA  109.34  3.000
 XZ2  HAAB  CAA  HAA   108.06  3.000
 XZ2  HAAA  CAA  HAA   107.91  3.000
 XZ2  HAAB  CAA  NAY   112.77  3.000
 XZ2  HAAA  CAA  NAY   110.98  3.000
 XZ2  HAA   CAA  NAY   107.62  3.000
 XZ2  HABB  CAB  HABA  107.64  3.000
 XZ2  HABB  CAB  HAB   107.90  3.000
 XZ2  HABA  CAB  HAB   109.66  3.000
 XZ2  HABB  CAB  NAY   107.67  3.000
 XZ2  HABA  CAB  NAY   110.92  3.000
 XZ2  HAB   CAB  NAY   112.84  3.000
 XZ2  HOAF  OAF  CAQ   110.65  3.000
 XZ2  HOAG  OAG  CAS   109.44  3.000
 XZ2  HAJ   CAJ  CAR   119.76  3.000
 XZ2  HAJ   CAJ  CAK   121.12  3.000
 XZ2  CAR   CAJ  CAK   119.12  3.000
 XZ2  HAK   CAK  CAT   120.22  3.000
 XZ2  HAK   CAK  CAJ   119.01  3.000
 XZ2  CAT   CAK  CAJ   120.78  3.000
 XZ2  HAL   CAL  CAW   119.84  3.000
 XZ2  HAL   CAL  CAQ   118.32  3.000
 XZ2  CAW   CAL  CAQ   121.83  3.000
 XZ2  HAM   CAM  CAU   119.43  3.000
 XZ2  HAM   CAM  CAT   120.32  3.000
 XZ2  CAU   CAM  CAT   120.25  3.000
 XZ2  HANA  CAN  HAN   107.03  3.000
 XZ2  HANA  CAN  NAZ   107.82  3.000
 XZ2  HAN   CAN  NAZ   109.55  3.000
 XZ2  HANA  CAN  CAT   110.51  3.000
 XZ2  HAN   CAN  CAT   110.05  3.000
 XZ2  NAZ   CAN  CAT   111.75  3.000
 XZ2  HAOA  CAO  HAO   107.65  3.000
 XZ2  HAOA  CAO  NAZ   110.58  3.000
 XZ2  HAO   CAO  NAZ   110.80  3.000
 XZ2  HAOA  CAO  CAV   112.92  3.000
 XZ2  HAO   CAO  CAV   112.20  3.000
 XZ2  NAZ   CAO  CAV   102.69  3.000
 XZ2  NAZ   CAP  CAX   106.10  3.000
 XZ2  CAX   CAP  OAC   126.23  3.000
 XZ2  NAZ   CAP  OAC   127.67  3.000
 XZ2  CAS   CAQ  CAL   119.49  3.000
 XZ2  CAS   CAQ  OAF   116.63  3.000
 XZ2  CAL   CAQ  OAF   123.88  3.000
 XZ2  CAU   CAR  CAJ   120.98  3.000
 XZ2  CAU   CAR  FAH   119.22  3.000
 XZ2  CAJ   CAR  FAH   119.80  3.000
 XZ2  CAX   CAS  CAQ   117.25  3.000
 XZ2  CAX   CAS  OAG   123.78  3.000
 XZ2  CAQ   CAS  OAG   118.97  3.000
 XZ2  CAN   CAT  CAM   120.21  3.000
 XZ2  CAN   CAT  CAK   120.51  3.000
 XZ2  CAM   CAT  CAK   119.27  3.000
 XZ2  CAR   CAU  CAM   119.61  3.000
 XZ2  CAR   CAU  CL    119.51  3.000
 XZ2  CAM   CAU  CL    120.88  3.000
 XZ2  CAX   CAV  CAW   118.42  3.000
 XZ2  CAX   CAV  CAO   108.02  3.000
 XZ2  CAW   CAV  CAO   133.55  3.000
 XZ2  SBA   CAW  CAV   122.15  3.000
 XZ2  SBA   CAW  CAL   118.69  3.000
 XZ2  CAV   CAW  CAL   119.10  3.000
 XZ2  CAV   CAX  CAS   123.90  3.000
 XZ2  CAV   CAX  CAP   109.54  3.000
 XZ2  CAS   CAX  CAP   126.57  3.000
 XZ2  SBA   NAY  CAB   116.19  3.000
 XZ2  SBA   NAY  CAA   116.16  3.000
 XZ2  CAB   NAY  CAA   113.75  3.000
 XZ2  CAP   NAZ  CAO   113.63  3.000
 XZ2  CAP   NAZ  CAN   125.13  3.000
 XZ2  CAO   NAZ  CAN   121.24  3.000
 XZ2  NAY   SBA  CAW   106.81  3.000
 XZ2  NAY   SBA  OAE   106.82  3.000
 XZ2  CAW   SBA  OAE   107.99  3.000
 XZ2  NAY   SBA  OAD   107.07  3.000
 XZ2  CAW   SBA  OAD   107.83  3.000
 XZ2  OAE   SBA  OAD   119.67  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
 XZ2  CONST_01  CAM  CAT  CAK  CAJ     0.00   0.0  0
 XZ2  CONST_02  CAM  CAU  CAR  CAJ     0.00   0.0  0
 XZ2  CONST_03  CAU  CAR  CAJ  CAK     0.00   0.0  0
 XZ2  CONST_04  CAU  CAM  CAT  CAK     0.00   0.0  0
 XZ2  CONST_05  CAX  CAV  CAW  CAL     0.00   0.0  0
 XZ2  CONST_06  CAX  CAS  CAQ  CAL     0.00   0.0  0
 XZ2  CONST_07  CAV  CAW  CAL  CAQ     0.00   0.0  0
 XZ2  CONST_08  CAV  CAX  CAS  CAQ     0.00   0.0  0
 XZ2  CONST_09  CAT  CAK  CAJ  CAR     0.00   0.0  0
 XZ2  CONST_10  CAT  CAM  CAU  CAR     0.00   0.0  0
 XZ2  CONST_11  CAW  CAL  CAQ  CAS     0.00   0.0  0
 XZ2  CONST_12  CAW  CAV  CAX  CAS     0.00   0.0  0
 XZ2  CONST_13  CAX  CAP  NAZ  CAO     0.00   0.0  0
 XZ2  CONST_14  CAT  CAM  CAU  CL    180.00   0.0  0
 XZ2  CONST_15  CAJ  CAR  CAU  CL    180.00   0.0  0
 XZ2  CONST_16  CAW  CAL  CAQ  OAF   180.00   0.0  0
 XZ2  CONST_17  CAX  CAS  CAQ  OAF   180.00   0.0  0
 XZ2  CONST_18  CAL  CAQ  CAS  OAG   180.00   0.0  0
 XZ2  CONST_19  CAP  CAX  CAS  OAG     0.00   0.0  0
 XZ2  CONST_20  CAV  CAX  CAS  OAG   180.00   0.0  0
 XZ2  CONST_21  CAK  CAJ  CAR  FAH   180.00   0.0  0
 XZ2  CONST_22  CAM  CAU  CAR  FAH   180.00   0.0  0
 XZ2  CONST_23  CAN  CAT  CAK  CAJ   180.00   0.0  0
 XZ2  CONST_24  CAU  CAM  CAT  CAN   180.00   0.0  0
 XZ2  CONST_25  SBA  CAW  CAV  CAO     0.00   0.0  0
 XZ2  CONST_26  SBA  CAW  CAL  CAQ   180.00   0.0  0
 XZ2  CONST_27  SBA  CAW  CAV  CAX   180.00   0.0  0
 XZ2  CONST_28  CAO  NAZ  CAP  OAC   180.00   0.0  0
 XZ2  CONST_29  CAX  CAP  NAZ  CAN   180.00   0.0  0
 XZ2  CONST_30  HAM  CAM  CAT  CAK   180.00   0.0  0
 XZ2  CONST_31  HAK  CAK  CAT  CAM   180.00   0.0  0
 XZ2  CONST_32  HAL  CAL  CAQ  CAS   180.00   0.0  0
 XZ2  CONST_33  HAJ  CAJ  CAK  CAT   180.00   0.0  0
 XZ2  CONST_34  CAN  NAZ  CAP  OAC     0.00   0.0  0
 XZ2  Var_01    NAZ  CAN  CAT  CAK    60.05  30.0  2
 XZ2  Var_02    CAT  CAN  NAZ  CAO    62.56  30.0  2
 XZ2  Var_03    HAO  CAO  NAZ  CAP  -118.69  30.0  1
 XZ2  Var_04    CAL  CAW  SBA  OAD  -159.37  30.0  2
 XZ2  Var_05    CAW  SBA  NAY  CAA   -68.70  30.0  3
 XZ2  Var_06    HAB  CAB  NAY  CAA    66.56  30.0  3
 XZ2  Var_07    HAA  CAA  NAY  CAB    54.25  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
 XZ2  plan-1  CL   0.020
 XZ2  plan-1  FAH  0.020
 XZ2  plan-1  CAJ  0.020
 XZ2  plan-1  CAK  0.020
 XZ2  plan-1  CAM  0.020
 XZ2  plan-1  CAN  0.020
 XZ2  plan-1  CAR  0.020
 XZ2  plan-1  CAT  0.020
 XZ2  plan-1  CAU  0.020
 XZ2  plan-1  HAJ  0.020
 XZ2  plan-1  HAK  0.020
 XZ2  plan-1  HAM  0.020
 XZ2  plan-2  OAC  0.020
 XZ2  plan-2  OAF  0.020
 XZ2  plan-2  OAG  0.020
 XZ2  plan-2  CAL  0.020
 XZ2  plan-2  CAN  0.020
 XZ2  plan-2  CAO  0.020
 XZ2  plan-2  CAP  0.020
 XZ2  plan-2  CAQ  0.020
 XZ2  plan-2  CAS  0.020
 XZ2  plan-2  CAV  0.020
 XZ2  plan-2  CAW  0.020
 XZ2  plan-2  CAX  0.020
 XZ2  plan-2  NAZ  0.020
 XZ2  plan-2  HAL  0.020
 XZ2  plan-2  SBA  0.020

