# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:07:43 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C\1Nc2ccc3ncsc3c2C\1=C/Nc4ccc5C[S](=O)(=O)Cc5c4
#
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
 45K  45K  (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one  ligand  39  26  .  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_45K
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
 45K  N1   N  N     0  -0.371   6.0065  -2.2228  -0.0889
 45K  N2   N  NH1   0  -0.730  -0.1512   0.8865   0.1125
 45K  N3   N  NR15  0  -0.769   3.6751   2.7402  -0.0364
 45K  OAA  O  O     0  -0.488   1.4302   3.2825   0.0354
 45K  OAB  O  OS    0  -0.667  -7.5599   0.1464   0.3379
 45K  OAC  O  OS    0  -0.675  -6.1777  -0.0908  -1.7429
 45K  CAD  C  C1    0  -0.007   1.0546   0.3116   0.0736
 45K  CAE  C  CR16  0  -0.323  -1.5227  -1.1400   0.2420
 45K  CAF  C  CR16  0  -0.283  -2.7818  -1.7139   0.3072
 45K  CAG  C  CR16  0  -0.334   6.3902   0.2088  -0.1152
 45K  CAH  C  CR16  0  -0.297   5.8271   1.4729  -0.1028
 45K  CAI  C  CR15  0  -0.217   5.0253  -3.0447  -0.0507
 45K  CAJ  C  CR16  0  -0.402  -2.5253   1.0538   0.1839
 45K  CAK  C  CH2   0  -0.649  -5.3277  -1.4021   0.4109
 45K  CAL  C  CH2   0  -0.653  -5.0682   1.2260   0.2854
 45K  SAP  S  S2    0   0.167   3.4321  -2.3407   0.0005
 45K  CAQ  C  CR6   0   0.429  -1.3866   0.2477   0.1813
 45K  CAR  C  CR56  0   0.060  -3.9141  -0.9161   0.3294
 45K  CAS  C  CR56  0   0.107  -3.7751   0.4709   0.2659
 45K  CAT  C  CR5   0   0.541   2.3377   2.4570   0.0110
 45K  CAU  C  CR5   0  -0.195   2.2327   0.9956   0.0240
 45K  CAV  C  CR56  0   0.338   5.5652  -0.9179  -0.0806
 45K  CAW  C  CR56  0   0.347   4.4415   1.5877  -0.0553
 45K  CAX  C  CR56  0  -0.436   4.1650  -0.7761  -0.0332
 45K  CAY  C  CR56  0   0.183   3.5816   0.4828  -0.0196
 45K  SAZ  S  S     0   1.213  -6.2523  -0.0147  -0.2865
 45K  H1   H  HNR5  0   0.413   4.0459   3.6779  -0.0515
 45K  H2   H  H     0   0.279   1.0686  -0.7706   0.0816
 45K  H3   H  HCR6  0   0.282  -0.6630  -1.7950   0.2371
 45K  H4   H  HCR6  0   0.272  -2.8700  -2.7917   0.3439
 45K  H5   H  HCR6  0   0.268   7.4642   0.0859  -0.1513
 45K  H6   H  HCR6  0   0.274   6.4553   2.3530  -0.1300
 45K  H7   H  HCR5  0   0.307   5.1338  -4.1208  -0.0489
 45K  H8   H  HCR6  0   0.280  -2.4287   2.1313   0.1248
 45K  H9   H  HCH2  0   0.327  -5.5370  -2.3032  -0.1658
 45K  H10  H  HCH2  0   0.322  -5.6662  -1.5434   1.4397
 45K  H11  H  HCH2  0   0.327  -5.3605   1.5229   1.2948
 45K  H12  H  HCH2  0   0.329  -5.1010   2.0934  -0.3738
 45K  H14  H  HNH1  0   0.428  -0.1619   1.9011   0.0989

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
 45K  N3   CAW  single    1.384  0.020  1.384
 45K  N3   CAT  single    1.368  0.020  1.368
 45K  CAH  CAW  aromatic  1.391  0.020  1.391
 45K  CAH  CAG  aromatic  1.384  0.020  1.384
 45K  OAA  CAT  double    1.227  0.020  1.227
 45K  CAW  CAY  aromatic  1.401  0.020  1.401
 45K  CAT  CAU  single    1.465  0.020  1.465
 45K  CAG  CAV  aromatic  1.397  0.020  1.397
 45K  CAY  CAU  single    1.444  0.020  1.444
 45K  CAY  CAX  aromatic  1.388  0.020  1.388
 45K  CAU  CAD  double    1.363  0.020  1.363
 45K  CAV  CAX  aromatic  1.408  0.020  1.408
 45K  CAV  N1   aromatic  1.378  0.020  1.378
 45K  CAX  SAP  aromatic  1.728  0.020  1.728
 45K  N2   CAD  single    1.336  0.020  1.336
 45K  N2   CAQ  single    1.393  0.020  1.393
 45K  N1   CAI  aromatic  1.281  0.020  1.281
 45K  CAE  CAQ  aromatic  1.396  0.020  1.396
 45K  CAE  CAF  aromatic  1.385  0.020  1.385
 45K  CAQ  CAJ  aromatic  1.395  0.020  1.395
 45K  SAP  CAI  aromatic  1.743  0.020  1.743
 45K  CAF  CAR  aromatic  1.385  0.020  1.385
 45K  CAJ  CAS  aromatic  1.381  0.020  1.381
 45K  CAR  CAS  aromatic  1.395  0.020  1.395
 45K  CAR  CAK  single    1.497  0.020  1.497
 45K  CAS  CAL  single    1.498  0.020  1.498
 45K  OAB  SAZ  double    1.458  0.020  1.458
 45K  CAK  SAZ  single    1.807  0.020  1.807
 45K  CAL  SAZ  single    1.808  0.020  1.808
 45K  SAZ  OAC  double    1.460  0.020  1.460
 45K  N3   H1   single    0.860  0.020  1.020
 45K  CAD  H2   single    0.930  0.020  1.080
 45K  CAE  H3   single    0.930  0.020  1.080
 45K  CAF  H4   single    0.930  0.020  1.080
 45K  CAG  H5   single    0.930  0.020  1.080
 45K  CAH  H6   single    0.930  0.020  1.080
 45K  CAI  H7   single    0.930  0.020  1.080
 45K  CAJ  H8   single    0.930  0.020  1.080
 45K  CAK  H9   single    0.970  0.020  1.090
 45K  CAK  H10  single    0.970  0.020  1.090
 45K  CAL  H11  single    0.970  0.020  1.090
 45K  CAL  H12  single    0.970  0.020  1.090
 45K  N2   H14  single    0.860  0.020  1.020

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
 45K  CAV  N1   CAI  111.25  3.000
 45K  H14  N2   CAQ  116.74  3.000
 45K  H14  N2   CAD  116.06  3.000
 45K  CAQ  N2   CAD  127.20  3.000
 45K  H1   N3   CAW  124.78  3.000
 45K  H1   N3   CAT  123.54  3.000
 45K  CAW  N3   CAT  111.68  3.000
 45K  H2   CAD  CAU  119.40  3.000
 45K  H2   CAD  N2   116.20  3.000
 45K  CAU  CAD  N2   124.40  3.000
 45K  H3   CAE  CAQ  121.66  3.000
 45K  H3   CAE  CAF  118.16  3.000
 45K  CAQ  CAE  CAF  120.17  3.000
 45K  H4   CAF  CAR  120.43  3.000
 45K  H4   CAF  CAE  119.24  3.000
 45K  CAR  CAF  CAE  120.33  3.000
 45K  H5   CAG  CAV  119.71  3.000
 45K  H5   CAG  CAH  120.54  3.000
 45K  CAV  CAG  CAH  119.75  3.000
 45K  H6   CAH  CAW  120.81  3.000
 45K  H6   CAH  CAG  120.44  3.000
 45K  CAW  CAH  CAG  118.75  3.000
 45K  H7   CAI  SAP  119.58  3.000
 45K  H7   CAI  N1   124.18  3.000
 45K  SAP  CAI  N1   116.24  3.000
 45K  H8   CAJ  CAS  120.23  3.000
 45K  H8   CAJ  CAQ  120.12  3.000
 45K  CAS  CAJ  CAQ  119.65  3.000
 45K  H10  CAK  H9   109.38  3.000
 45K  H10  CAK  SAZ  107.71  3.000
 45K  H9   CAK  SAZ  109.40  3.000
 45K  H10  CAK  CAR  112.70  3.000
 45K  H9   CAK  CAR  114.89  3.000
 45K  SAZ  CAK  CAR  102.29  3.000
 45K  H12  CAL  H11  109.55  3.000
 45K  H12  CAL  SAZ  109.58  3.000
 45K  H11  CAL  SAZ  107.68  3.000
 45K  H12  CAL  CAS  114.79  3.000
 45K  H11  CAL  CAS  112.34  3.000
 45K  SAZ  CAL  CAS  102.44  3.000
 45K  CAX  SAP  CAI   88.71  3.000
 45K  CAJ  CAQ  CAE  119.66  3.000
 45K  CAJ  CAQ  N2   117.33  3.000
 45K  CAE  CAQ  N2   123.01  3.000
 45K  CAS  CAR  CAK  114.79  3.000
 45K  CAK  CAR  CAF  125.85  3.000
 45K  CAS  CAR  CAF  119.36  3.000
 45K  CAR  CAS  CAL  114.49  3.000
 45K  CAL  CAS  CAJ  124.70  3.000
 45K  CAR  CAS  CAJ  120.81  3.000
 45K  CAU  CAT  OAA  128.16  3.000
 45K  CAU  CAT  N3   106.07  3.000
 45K  OAA  CAT  N3   125.77  3.000
 45K  CAY  CAU  CAT  106.68  3.000
 45K  CAY  CAU  CAD  129.07  3.000
 45K  CAT  CAU  CAD  124.24  3.000
 45K  CAX  CAV  CAG  120.46  3.000
 45K  CAX  CAV  N1   114.46  3.000
 45K  CAG  CAV  N1   125.08  3.000
 45K  CAY  CAW  CAH  123.18  3.000
 45K  CAY  CAW  N3   108.45  3.000
 45K  CAH  CAW  N3   128.36  3.000
 45K  CAY  CAX  CAV  120.65  3.000
 45K  CAV  CAX  SAP  109.34  3.000
 45K  CAY  CAX  SAP  130.01  3.000
 45K  CAX  CAY  CAW  117.21  3.000
 45K  CAX  CAY  CAU  135.67  3.000
 45K  CAW  CAY  CAU  107.11  3.000
 45K  CAL  SAZ  CAK   94.00  3.000
 45K  CAL  SAZ  OAC  108.53  3.000
 45K  CAK  SAZ  OAC  108.58  3.000
 45K  OAC  SAZ  OAB  118.60  3.000
 45K  CAL  SAZ  OAB  112.09  3.000
 45K  CAK  SAZ  OAB  112.23  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
 45K  CONST_01  CAH  CAG  CAV  N1    180.00   0.0  0
 45K  CONST_02  CAY  CAX  CAV  N1    180.00   0.0  0
 45K  CONST_03  SAP  CAX  CAV  N1      0.00   0.0  0
 45K  CONST_04  CAX  SAP  CAI  N1      0.00   0.0  0
 45K  CONST_05  CAS  CAJ  CAQ  CAE     0.00   0.0  0
 45K  CONST_06  CAS  CAR  CAF  CAE     0.00   0.0  0
 45K  CONST_07  CAJ  CAQ  CAE  CAF     0.00   0.0  0
 45K  CONST_08  CAJ  CAS  CAR  CAF     0.00   0.0  0
 45K  CONST_09  CAY  CAW  CAH  CAG     0.00   0.0  0
 45K  CONST_10  CAY  CAX  CAV  CAG     0.00   0.0  0
 45K  CONST_11  SAP  CAX  CAV  CAG   180.00   0.0  0
 45K  CONST_12  CAI  N1   CAV  CAG   180.00   0.0  0
 45K  CONST_13  CAX  CAY  CAW  CAH     0.00   0.0  0
 45K  CONST_14  CAX  CAV  CAG  CAH     0.00   0.0  0
 45K  CONST_15  CAX  CAV  N1   CAI     0.00   0.0  0
 45K  CONST_16  CAY  CAX  SAP  CAI   180.00   0.0  0
 45K  CONST_17  CAV  CAX  SAP  CAI     0.00   0.0  0
 45K  CONST_18  CAW  CAY  CAX  SAP   180.00   0.0  0
 45K  CONST_19  CAV  N1   CAI  SAP     0.00   0.0  0
 45K  CONST_20  CAR  CAF  CAE  CAQ     0.00   0.0  0
 45K  CONST_21  CAR  CAS  CAJ  CAQ     0.00   0.0  0
 45K  CONST_22  CAW  CAH  CAG  CAV     0.00   0.0  0
 45K  CONST_23  CAW  CAY  CAX  CAV     0.00   0.0  0
 45K  CONST_24  CAW  N3   CAT  CAU     0.00   0.0  0
 45K  CONST_25  CAF  CAE  CAQ  N2    180.00   0.0  0
 45K  CONST_26  CAS  CAJ  CAQ  N2    180.00   0.0  0
 45K  CONST_27  CAW  N3   CAT  OAA   180.00   0.0  0
 45K  CONST_28  H5   CAG  CAV  N1      0.00   0.0  0
 45K  CONST_29  H6   CAH  CAW  N3      0.00   0.0  0
 45K  CONST_30  H8   CAJ  CAQ  CAE   180.00   0.0  0
 45K  CONST_31  H3   CAE  CAQ  CAJ   180.00   0.0  0
 45K  CONST_32  H4   CAF  CAR  CAK     0.00   0.0  0
 45K  CONST_33  H7   CAI  N1   CAV   180.00   0.0  0
 45K  CONST_34  H1   N3   CAT  CAU   180.00   0.0  0
 45K  CONST_35  CAE  CAQ  N2   CAD     0.00   0.0  0
 45K  CONST_36  CAJ  CAQ  N2   CAD   180.00   0.0  0
 45K  CONST_37  CAU  CAD  N2   CAQ   180.00   0.0  0
 45K  CONST_38  H14  N2   CAQ  CAE   180.00   0.0  0
 45K  CONST_39  H2   CAD  N2   CAQ     0.00   0.0  0
 45K  Var_01    SAZ  CAK  CAR  CAF  -157.08  30.0  1
 45K  Var_02    SAZ  CAL  CAS  CAJ   157.30  30.0  1
 45K  Var_03    CAS  CAL  SAZ  CAK    30.56  30.0  1
 45K  Var_04    CAR  CAK  SAZ  CAL   -30.61  30.0  1
 45K  Var_05    CAT  CAU  CAD  N2      0.21  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
 45K  plan-1  N1   0.020
 45K  plan-1  N3   0.020
 45K  plan-1  OAA  0.020
 45K  plan-1  CAD  0.020
 45K  plan-1  CAG  0.020
 45K  plan-1  CAH  0.020
 45K  plan-1  CAI  0.020
 45K  plan-1  SAP  0.020
 45K  plan-1  CAT  0.020
 45K  plan-1  CAU  0.020
 45K  plan-1  CAV  0.020
 45K  plan-1  CAW  0.020
 45K  plan-1  CAX  0.020
 45K  plan-1  CAY  0.020
 45K  plan-1  H1   0.020
 45K  plan-1  H5   0.020
 45K  plan-1  H6   0.020
 45K  plan-1  H7   0.020
 45K  plan-2  N2   0.020
 45K  plan-2  CAE  0.020
 45K  plan-2  CAF  0.020
 45K  plan-2  CAJ  0.020
 45K  plan-2  CAK  0.020
 45K  plan-2  CAL  0.020
 45K  plan-2  CAQ  0.020
 45K  plan-2  CAR  0.020
 45K  plan-2  CAS  0.020
 45K  plan-2  H3   0.020
 45K  plan-2  H4   0.020
 45K  plan-2  H8   0.020
 45K  plan-3  N2   0.020
 45K  plan-3  CAD  0.020
 45K  plan-3  CAQ  0.020
 45K  plan-3  H14  0.020

