# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 21:33:18 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
#
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
 AE7  AE7  (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one  ligand  41  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AE7
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
 AE7  NAL  N  NR15  0  -0.664  -2.8508  -0.4035   0.7690
 AE7  CAW  C  CR56  0   0.469  -4.0697   0.0544   0.3686
 AE7  CAJ  C  CR16  0  -0.327  -5.1721   0.3806   1.1620
 AE7  CAF  C  CR16  0  -0.236  -6.3333   0.8168   0.5468
 AE7  CAG  C  CR16  0  -0.289  -6.4332   0.9511  -0.8394
 AE7  CAK  C  CR16  0  -0.251  -5.3442   0.6406  -1.6398
 AE7  CAX  C  CR56  0  -0.275  -4.1875   0.2118  -1.0179
 AE7  SAO  S  S3    0   0.265  -2.6927  -0.3257  -1.7886
 AE7  CAU  C  CR5   0  -0.127  -1.8298  -0.0781  -0.2290
 AE7  NAZ  N  NR5   0  -0.362  -0.6823  -0.8744  -0.1323
 AE7  CAS  C  CR5   0   0.625   0.5417  -0.3163  -0.0141
 AE7  OAC  O  OH1   0  -0.605   0.6779   0.9926   0.0242
 AE7  NAM  N  N     0  -0.329  -0.6143  -2.2333  -0.1643
 AE7  CAQ  C  CR5   0   0.277   0.6614  -2.5127  -0.0528
 AE7  CAA  C  CH3   0  -0.749   1.1491  -3.9191  -0.0344
 AE7  CAV  C  CR5   0  -0.236   1.4607  -1.3401   0.0421
 AE7  CAY  C  CR15  0  -0.097   2.9267  -1.2459   0.1962
 AE7  OAN  O  O     0  -0.457   3.3013  -1.0527   1.5861
 AE7  CAP  C  CR5   0   0.545   4.0570   0.0400   1.7537
 AE7  OAB  O  O     0  -0.428   4.4730   0.3746   2.8315
 AE7  CAR  C  CR56  0  -0.123   4.2411   0.6753   0.4432
 AE7  CAT  C  CR56  0   0.135   3.5664  -0.0781  -0.4941
 AE7  CAI  C  CR16  0  -0.314   3.5546   0.2914  -1.8266
 AE7  CAE  C  CR16  0  -0.236   4.2492   1.4406  -2.1809
 AE7  CAD  C  CR16  0  -0.259   4.9327   2.2019  -1.2295
 AE7  CAH  C  CR16  0  -0.287   4.9360   1.8263   0.1044
 AE7  H1   H  HCR6  0   0.272  -5.1156   0.2955   2.2395
 AE7  H2   H  HCR6  0   0.267  -7.1854   1.0707   1.1641
 AE7  H3   H  HCR6  0   0.264  -7.3531   1.2983  -1.2879
 AE7  H5   H  HCR6  0   0.281  -5.3954   0.7342  -2.7164
 AE7  H8   H  HCH3  0   0.250   1.9213  -4.0837  -0.7871
 AE7  H9   H  HCH3  0   0.251   1.5822  -4.1748   0.9340
 AE7  H10  H  HCH3  0   0.256   0.3324  -4.6116  -0.2302
 AE7  H11  H  HCR5  0   0.292   3.3941  -2.1819  -0.1252
 AE7  H12  H  HCR6  0   0.264   3.0202  -0.2861  -2.5697
 AE7  H13  H  HCR6  0   0.272   4.2602   1.7565  -3.2159
 AE7  H14  H  HCR6  0   0.270   5.4604   3.0933  -1.5409
 AE7  H15  H  HCR6  0   0.270   5.4602   2.4089   0.8506
 AE7  H16  H  HNR5  0   0.397  -2.5776  -0.1789   1.7163
 AE7  H18  H  HSH1  0   0.259  -3.0150  -1.6560  -1.8937
 AE7  H6   H  HOH1  0   0.469  -0.2394   1.3425  -0.0821

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
 AE7  NAL  CAW  single    1.362  0.020  1.362
 AE7  NAL  CAU  single    1.464  0.020  1.464
 AE7  CAW  CAJ  aromatic  1.397  0.020  1.397
 AE7  CAW  CAX  aromatic  1.400  0.020  1.400
 AE7  CAJ  CAF  aromatic  1.385  0.020  1.385
 AE7  CAF  CAG  aromatic  1.396  0.020  1.396
 AE7  CAG  CAK  aromatic  1.387  0.020  1.387
 AE7  CAK  CAX  aromatic  1.382  0.020  1.382
 AE7  CAX  SAO  single    1.766  0.020  1.766
 AE7  SAO  CAU  double    1.800  0.020  1.800
 AE7  CAU  NAZ  single    1.400  0.020  1.400
 AE7  NAZ  CAS  aromatic  1.350  0.020  1.350
 AE7  NAZ  NAM  aromatic  1.361  0.020  1.361
 AE7  CAS  OAC  single    1.317  0.020  1.317
 AE7  CAS  CAV  aromatic  1.377  0.020  1.377
 AE7  NAM  CAQ  aromatic  1.311  0.020  1.311
 AE7  CAQ  CAA  single    1.489  0.020  1.489
 AE7  CAQ  CAV  aromatic  1.422  0.020  1.422
 AE7  CAV  CAY  single    1.477  0.020  1.477
 AE7  CAY  OAN  single    1.452  0.020  1.452
 AE7  CAY  CAT  single    1.500  0.020  1.500
 AE7  OAN  CAP  single    1.339  0.020  1.339
 AE7  CAP  OAB  double    1.203  0.020  1.203
 AE7  CAP  CAR  single    1.468  0.020  1.468
 AE7  CAR  CAT  aromatic  1.379  0.020  1.379
 AE7  CAR  CAH  aromatic  1.387  0.020  1.387
 AE7  CAT  CAI  aromatic  1.383  0.020  1.383
 AE7  CAI  CAE  aromatic  1.389  0.020  1.389
 AE7  CAE  CAD  aromatic  1.397  0.020  1.397
 AE7  CAD  CAH  aromatic  1.386  0.020  1.386
 AE7  CAJ  H1   single    0.930  0.020  1.080
 AE7  CAF  H2   single    0.930  0.020  1.080
 AE7  CAG  H3   single    0.930  0.020  1.080
 AE7  CAK  H5   single    0.930  0.020  1.080
 AE7  CAA  H8   single    0.970  0.020  1.090
 AE7  CAA  H9   single    0.970  0.020  1.090
 AE7  CAA  H10  single    0.970  0.020  1.090
 AE7  CAY  H11  single    0.970  0.020  1.090
 AE7  CAI  H12  single    0.930  0.020  1.080
 AE7  CAE  H13  single    0.930  0.020  1.080
 AE7  CAD  H14  single    0.930  0.020  1.080
 AE7  CAH  H15  single    0.930  0.020  1.080
 AE7  NAL  H16  single    0.890  0.020  1.040
 AE7  SAO  H18  single    1.200  0.020  1.300
 AE7  OAC  H6   single    0.850  0.020  0.980

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
 AE7  H16  NAL  CAU  113.62  3.000
 AE7  H16  NAL  CAW  116.26  3.000
 AE7  CAU  NAL  CAW  110.42  3.000
 AE7  CAX  CAW  CAJ  118.02  3.000
 AE7  CAX  CAW  NAL  113.83  3.000
 AE7  CAJ  CAW  NAL  128.15  3.000
 AE7  H1   CAJ  CAF  120.73  3.000
 AE7  H1   CAJ  CAW  120.39  3.000
 AE7  CAF  CAJ  CAW  118.88  3.000
 AE7  H2   CAF  CAG  119.16  3.000
 AE7  H2   CAF  CAJ  118.73  3.000
 AE7  CAG  CAF  CAJ  122.10  3.000
 AE7  H3   CAG  CAK  120.06  3.000
 AE7  H3   CAG  CAF  120.25  3.000
 AE7  CAK  CAG  CAF  119.69  3.000
 AE7  H5   CAK  CAX  120.96  3.000
 AE7  H5   CAK  CAG  121.19  3.000
 AE7  CAX  CAK  CAG  117.85  3.000
 AE7  SAO  CAX  CAK  127.36  3.000
 AE7  SAO  CAX  CAW  109.07  3.000
 AE7  CAK  CAX  CAW  123.44  3.000
 AE7  H18  SAO  CAU  108.20  3.000
 AE7  H18  SAO  CAX   97.45  3.000
 AE7  CAU  SAO  CAX   89.18  3.000
 AE7  NAZ  CAU  SAO  112.00  3.000
 AE7  NAZ  CAU  NAL  113.45  3.000
 AE7  SAO  CAU  NAL  103.05  3.000
 AE7  NAM  NAZ  CAS  111.68  3.000
 AE7  NAM  NAZ  CAU  127.39  3.000
 AE7  CAS  NAZ  CAU  120.92  3.000
 AE7  CAV  CAS  OAC  131.99  3.000
 AE7  CAV  CAS  NAZ  107.53  3.000
 AE7  OAC  CAS  NAZ  120.48  3.000
 AE7  H6   OAC  CAS  104.66  3.000
 AE7  CAQ  NAM  NAZ  105.04  3.000
 AE7  CAV  CAQ  CAA  126.43  3.000
 AE7  CAV  CAQ  NAM  112.14  3.000
 AE7  CAA  CAQ  NAM  121.42  3.000
 AE7  H10  CAA  H9   107.96  3.000
 AE7  H10  CAA  H8   108.12  3.000
 AE7  H9   CAA  H8   107.22  3.000
 AE7  H10  CAA  CAQ  110.67  3.000
 AE7  H9   CAA  CAQ  111.25  3.000
 AE7  H8   CAA  CAQ  111.47  3.000
 AE7  CAY  CAV  CAQ  128.12  3.000
 AE7  CAY  CAV  CAS  128.27  3.000
 AE7  CAQ  CAV  CAS  103.60  3.000
 AE7  H11  CAY  CAT  110.40  3.000
 AE7  H11  CAY  OAN  106.54  3.000
 AE7  CAT  CAY  OAN  103.11  3.000
 AE7  H11  CAY  CAV  109.79  3.000
 AE7  CAT  CAY  CAV  115.15  3.000
 AE7  OAN  CAY  CAV  111.36  3.000
 AE7  CAP  OAN  CAY  111.95  3.000
 AE7  CAR  CAP  OAB  129.51  3.000
 AE7  CAR  CAP  OAN  108.19  3.000
 AE7  OAB  CAP  OAN  122.30  3.000
 AE7  CAH  CAR  CAT  122.19  3.000
 AE7  CAH  CAR  CAP  129.81  3.000
 AE7  CAT  CAR  CAP  108.00  3.000
 AE7  CAI  CAT  CAR  120.87  3.000
 AE7  CAI  CAT  CAY  130.39  3.000
 AE7  CAR  CAT  CAY  108.74  3.000
 AE7  H12  CAI  CAE  120.88  3.000
 AE7  H12  CAI  CAT  121.55  3.000
 AE7  CAE  CAI  CAT  117.56  3.000
 AE7  H13  CAE  CAD  119.16  3.000
 AE7  H13  CAE  CAI  119.38  3.000
 AE7  CAD  CAE  CAI  121.46  3.000
 AE7  H14  CAD  CAH  119.96  3.000
 AE7  H14  CAD  CAE  119.45  3.000
 AE7  CAH  CAD  CAE  120.59  3.000
 AE7  H15  CAH  CAD  121.26  3.000
 AE7  H15  CAH  CAR  121.41  3.000
 AE7  CAD  CAH  CAR  117.33  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
 AE7  CONST_01  CAG  CAF  CAJ  CAW    0.00   0.0  0
 AE7  CONST_02  CAG  CAK  CAX  CAW    0.00   0.0  0
 AE7  CONST_03  CAK  CAX  CAW  CAJ    0.00   0.0  0
 AE7  CONST_04  CAK  CAG  CAF  CAJ    0.00   0.0  0
 AE7  CONST_05  CAX  CAW  CAJ  CAF    0.00   0.0  0
 AE7  CONST_06  CAX  CAK  CAG  CAF    0.00   0.0  0
 AE7  CONST_07  CAQ  CAV  CAS  NAZ    0.00   0.0  0
 AE7  CONST_08  CAV  CAQ  NAM  NAZ    0.00   0.0  0
 AE7  CONST_09  CAQ  NAM  NAZ  CAS    0.00   0.0  0
 AE7  CONST_10  NAM  CAQ  CAV  CAS    0.00   0.0  0
 AE7  CONST_11  CAV  CAS  NAZ  NAM    0.00   0.0  0
 AE7  CONST_12  CAE  CAI  CAT  CAR    0.00   0.0  0
 AE7  CONST_13  CAE  CAD  CAH  CAR    0.00   0.0  0
 AE7  CONST_14  CAD  CAH  CAR  CAT    0.00   0.0  0
 AE7  CONST_15  CAD  CAE  CAI  CAT    0.00   0.0  0
 AE7  CONST_16  CAH  CAR  CAT  CAI    0.00   0.0  0
 AE7  CONST_17  CAH  CAD  CAE  CAI    0.00   0.0  0
 AE7  CONST_18  CAV  CAS  NAZ  CAU  180.00   0.0  0
 AE7  CONST_19  CAQ  NAM  NAZ  CAU  180.00   0.0  0
 AE7  CONST_20  CAY  CAV  CAS  NAZ  180.00   0.0  0
 AE7  CONST_21  CAY  CAV  CAQ  NAM  180.00   0.0  0
 AE7  CONST_28  OAC  CAS  NAZ  CAU    0.00   0.0  0
 AE7  CONST_29  CAA  CAQ  NAM  NAZ  180.00   0.0  0
 AE7  CONST_30  CAA  CAQ  CAV  CAS  180.00   0.0  0
 AE7  CONST_31  NAM  NAZ  CAS  OAC  180.00   0.0  0
 AE7  CONST_32  CAQ  CAV  CAS  OAC  180.00   0.0  0
 AE7  CONST_33  CAY  CAV  CAS  OAC    0.00   0.0  0
 AE7  CONST_34  CAY  CAV  CAQ  CAA    0.00   0.0  0
 AE7  CONST_35  H1   CAJ  CAW  NAL    0.00   0.0  0
 AE7  CONST_36  H2   CAF  CAJ  CAW  180.00   0.0  0
 AE7  CONST_37  H5   CAK  CAX  CAW  180.00   0.0  0
 AE7  CONST_38  H3   CAG  CAF  CAJ  180.00   0.0  0
 AE7  CONST_39  H12  CAI  CAT  CAY    0.00   0.0  0
 AE7  CONST_40  H15  CAH  CAR  CAP    0.00   0.0  0
 AE7  CONST_41  H14  CAD  CAH  CAR  180.00   0.0  0
 AE7  CONST_42  H13  CAE  CAI  CAT  180.00   0.0  0
 AE7  CONST_43  H16  NAL  CAU  SAO  180.00   0.0  0
 AE7  Var_01    CAR  CAP  OAN  CAY    0.20  30.0  1
 AE7  Var_02    CAT  CAR  CAP  OAN    0.16  30.0  1
 AE7  Var_03    H8   CAA  CAQ  NAM  126.44  30.0  2

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
 AE7  chir_01  CAY  CAV  OAN  CAT  positiv

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
 AE7  plan-1  NAL  0.020
 AE7  plan-1  CAW  0.020
 AE7  plan-1  CAJ  0.020
 AE7  plan-1  CAF  0.020
 AE7  plan-1  CAG  0.020
 AE7  plan-1  CAK  0.020
 AE7  plan-1  CAX  0.020
 AE7  plan-1  SAO  0.020
 AE7  plan-1  CAU  0.020
 AE7  plan-1  NAZ  0.020
 AE7  plan-1  CAS  0.020
 AE7  plan-1  OAC  0.020
 AE7  plan-1  NAM  0.020
 AE7  plan-1  CAQ  0.020
 AE7  plan-1  CAA  0.020
 AE7  plan-1  CAV  0.020
 AE7  plan-1  CAY  0.020
 AE7  plan-1  H1   0.020
 AE7  plan-1  H2   0.020
 AE7  plan-1  H3   0.020
 AE7  plan-1  H5   0.020
 AE7  plan-1  H16  0.020
 AE7  plan-1  H18  0.020
 AE7  plan-2  CAY  0.020
 AE7  plan-2  CAP  0.020
 AE7  plan-2  CAR  0.020
 AE7  plan-2  CAT  0.020
 AE7  plan-2  CAI  0.020
 AE7  plan-2  CAE  0.020
 AE7  plan-2  CAD  0.020
 AE7  plan-2  CAH  0.020
 AE7  plan-2  H12  0.020
 AE7  plan-2  H13  0.020
 AE7  plan-2  H14  0.020
 AE7  plan-2  H15  0.020
 AE7  plan-3  OAN  0.020
 AE7  plan-3  CAP  0.020
 AE7  plan-3  OAB  0.020
 AE7  plan-3  CAR  0.020

