# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 02:36:13 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4
#
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
 1A9  1A9  3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide  ligand  57  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1A9
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
 1A9  CAP  C  CH2   0  -0.425   6.6444  -2.0687  -0.5000
 1A9  CAM  C  CH2   0  -0.427   7.9604  -2.8136  -0.2946
 1A9  CAL  C  CH2   0  -0.429   9.1486  -1.8586  -0.3023
 1A9  CAN  C  CH2   0  -0.432   8.9696  -0.7555   0.7347
 1A9  CAQ  C  CH2   0  -0.413   7.6543  -0.0128   0.5268
 1A9  CBE  C  CH1   0  -0.227   6.4482  -0.9544   0.5301
 1A9  CAR  C  CH2   0  -0.404   5.1631  -0.1591   0.3093
 1A9  CAO  C  CH2   0  -0.604   3.8907  -0.9817   0.4736
 1A9  CAX  C  C     0   0.572   2.6379  -0.1394   0.3779
 1A9  OAA  O  O     0  -0.465   2.5736   0.9926   0.8213
 1A9  NAS  N  NH1   0  -0.762   1.5916  -0.7700  -0.2243
 1A9  CAY  C  CR6   0   0.414   0.2926  -0.3164  -0.4434
 1A9  CAI  C  CR16  0  -0.358  -0.5876  -1.2152  -1.0506
 1A9  CAJ  C  CR16  0  -0.379  -0.1613   0.9551  -0.0952
 1A9  CBA  C  CR6   0   0.106  -1.4795   1.3197  -0.3647
 1A9  CBB  C  CR5   0   0.482  -1.9797   2.6313   0.0501
 1A9  CAH  C  CR15  0  -0.595  -3.2116   2.9053   0.5123
 1A9  SAW  S  S2    0   0.118  -3.3743   4.5790   0.9418
 1A9  CBD  C  CR5   0   0.358  -1.6929   4.9131   0.4735
 1A9  OAB  O  O     0  -0.446  -1.1527   5.9939   0.5285
 1A9  NAU  N  NR15  0  -0.687  -1.1555   3.7411   0.0407
 1A9  CAK  C  CR16  0  -0.343  -2.3478   0.4279  -0.9795
 1A9  CAZ  C  CR6   0   0.275  -1.8941  -0.8415  -1.3063
 1A9  NAT  N  NC1   0  -0.790  -2.7844  -1.7909  -1.8789
 1A9  SBF  S  S     0   1.361  -3.5205  -2.8366  -0.8046
 1A9  OAC  O  OS    0  -0.637  -4.5576  -3.5107  -1.5588
 1A9  OAD  O  OS    0  -0.638  -2.4635  -3.5747  -0.1418
 1A9  CBC  C  CR5   0  -0.436  -4.2576  -1.8246   0.4092
 1A9  SAV  S  S2    0   0.317  -3.3937  -1.4186   1.8338
 1A9  CAF  C  CR15  0  -0.446  -4.6275  -0.3432   2.3086
 1A9  CAE  C  CR15  0  -0.180  -5.6552  -0.2982   1.4094
 1A9  CAG  C  CR15  0  -0.162  -5.4415  -1.1516   0.3019
 1A9  H1   H  HCH2  0   0.204   6.6292  -1.6296  -1.5054
 1A9  H2   H  HCH2  0   0.230   5.8146  -2.7787  -0.4603
 1A9  H3   H  HCH2  0   0.207   7.9293  -3.3492   0.6610
 1A9  H4   H  HCH2  0   0.225   8.0814  -3.5750  -1.0693
 1A9  H5   H  HCH2  0   0.224  10.0785  -2.4043  -0.1240
 1A9  H6   H  HCH2  0   0.206   9.2383  -1.4060  -1.2961
 1A9  H7   H  HCH2  0   0.207   8.9806  -1.1950   1.7383
 1A9  H8   H  HCH2  0   0.223   7.5259   0.7471   1.3031
 1A9  H9   H  HCH1  0   0.206   6.3969  -1.4226   1.5236
 1A9  H10  H  HCH2  0   0.232   5.1417   0.6734   1.0170
 1A9  H11  H  HCH2  0   0.222   5.1835   0.2865  -0.6913
 1A9  H12  H  HCH2  0   0.261   3.8557  -1.7965  -0.2519
 1A9  H13  H  HCH2  0   0.277   3.8846  -1.4565   1.4617
 1A9  H14  H  HNH1  0   0.420   1.7752  -1.7039  -0.5577
 1A9  H15  H  HCR6  0   0.285  -0.2491  -2.2029  -1.3362
 1A9  H16  H  HCR6  0   0.289   0.4979   1.6444   0.4070
 1A9  H17  H  HCR5  0   0.302  -4.0165   2.2040   0.6656
 1A9  H18  H  HCR6  0   0.274  -3.3671   0.7158  -1.2036
 1A9  H19  H  HNC1  0   0.422  -3.4710  -1.3824  -2.5074
 1A9  H20  H  HCR5  0   0.318  -4.5423   0.1958   3.2401
 1A9  H21  H  HCR5  0   0.288  -6.5335   0.3170   1.5375
 1A9  H22  H  HCR5  0   0.301  -6.1262  -1.2561  -0.5276
 1A9  H23  H  HCH2  0   0.225   9.8074  -0.0552   0.6940
 1A9  H24  H  HCH2  0   0.204   7.6858   0.5253  -0.4288
 1A9  H25  H  HNR5  0   0.431  -0.2189   3.7273  -0.3391

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
 1A9  CBE  CAR  single    1.527  0.020  1.527
 1A9  CBE  CAQ  single    1.530  0.020  1.530
 1A9  CBE  CAP  single    1.530  0.020  1.530
 1A9  CAR  CAO  single    1.524  0.020  1.524
 1A9  CAQ  CAN  single    1.525  0.020  1.525
 1A9  OAA  CAX  double    1.217  0.020  1.217
 1A9  CAL  CAN  single    1.525  0.020  1.525
 1A9  CAL  CAM  single    1.524  0.020  1.524
 1A9  SAW  CAH  single    1.736  0.020  1.736
 1A9  SAW  CBD  single    1.777  0.020  1.777
 1A9  CAM  CAP  single    1.526  0.020  1.526
 1A9  CAH  CBB  double    1.344  0.020  1.344
 1A9  CAO  CAX  single    1.513  0.020  1.513
 1A9  CAX  NAS  single    1.362  0.020  1.362
 1A9  CBD  OAB  double    1.210  0.020  1.210
 1A9  CBD  NAU  single    1.360  0.020  1.360
 1A9  CBB  NAU  single    1.382  0.020  1.382
 1A9  CBB  CBA  single    1.464  0.020  1.464
 1A9  CAJ  CBA  aromatic  1.394  0.020  1.394
 1A9  CAJ  CAY  aromatic  1.394  0.020  1.394
 1A9  NAS  CAY  single    1.393  0.020  1.393
 1A9  CBA  CAK  aromatic  1.388  0.020  1.388
 1A9  CAY  CAI  aromatic  1.397  0.020  1.397
 1A9  CAK  CAZ  aromatic  1.387  0.020  1.387
 1A9  CAI  CAZ  aromatic  1.383  0.020  1.383
 1A9  CAZ  NAT  single    1.422  0.020  1.422
 1A9  NAT  SBF  single    1.670  0.020  1.670
 1A9  SAV  CBC  aromatic  1.715  0.020  1.715
 1A9  SAV  CAF  aromatic  1.704  0.020  1.704
 1A9  OAD  SBF  double    1.450  0.020  1.450
 1A9  SBF  CBC  single    1.744  0.020  1.744
 1A9  SBF  OAC  double    1.449  0.020  1.449
 1A9  CBC  CAG  aromatic  1.366  0.020  1.366
 1A9  CAF  CAE  aromatic  1.366  0.020  1.366
 1A9  CAG  CAE  aromatic  1.414  0.020  1.414
 1A9  CAP  H1   single    0.970  0.020  1.090
 1A9  CAP  H2   single    0.970  0.020  1.090
 1A9  CAM  H3   single    0.970  0.020  1.090
 1A9  CAM  H4   single    0.970  0.020  1.090
 1A9  CAL  H5   single    0.970  0.020  1.090
 1A9  CAL  H6   single    0.970  0.020  1.090
 1A9  CAN  H7   single    0.970  0.020  1.090
 1A9  CAQ  H8   single    0.970  0.020  1.090
 1A9  CBE  H9   single    0.970  0.020  1.090
 1A9  CAR  H10  single    0.970  0.020  1.090
 1A9  CAR  H11  single    0.970  0.020  1.090
 1A9  CAO  H12  single    0.970  0.020  1.090
 1A9  CAO  H13  single    0.970  0.020  1.090
 1A9  NAS  H14  single    0.860  0.020  1.020
 1A9  CAI  H15  single    0.930  0.020  1.080
 1A9  CAJ  H16  single    0.930  0.020  1.080
 1A9  CAH  H17  single    0.930  0.020  1.080
 1A9  CAK  H18  single    0.930  0.020  1.080
 1A9  NAT  H19  single    0.890  0.020  1.040
 1A9  CAF  H20  single    0.930  0.020  1.080
 1A9  CAE  H21  single    0.930  0.020  1.080
 1A9  CAG  H22  single    0.930  0.020  1.080
 1A9  CAN  H23  single    0.970  0.020  1.090
 1A9  CAQ  H24  single    0.970  0.020  1.090
 1A9  NAU  H25  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
 1A9  H2   CAP  H1   106.42  3.000
 1A9  H2   CAP  CBE  110.57  3.000
 1A9  H1   CAP  CBE  108.88  3.000
 1A9  H2   CAP  CAM  109.44  3.000
 1A9  H1   CAP  CAM  109.31  3.000
 1A9  CBE  CAP  CAM  112.05  3.000
 1A9  H4   CAM  H3   106.31  3.000
 1A9  H4   CAM  CAL  110.28  3.000
 1A9  H3   CAM  CAL  109.43  3.000
 1A9  H4   CAM  CAP  109.88  3.000
 1A9  H3   CAM  CAP  109.36  3.000
 1A9  CAL  CAM  CAP  111.45  3.000
 1A9  H6   CAL  H5   106.53  3.000
 1A9  H6   CAL  CAN  109.13  3.000
 1A9  H5   CAL  CAN  110.50  3.000
 1A9  H6   CAL  CAM  109.10  3.000
 1A9  H5   CAL  CAM  110.46  3.000
 1A9  CAN  CAL  CAM  111.00  3.000
 1A9  H23  CAN  H7   106.47  3.000
 1A9  H23  CAN  CAQ  110.13  3.000
 1A9  H7   CAN  CAQ  109.20  3.000
 1A9  H23  CAN  CAL  110.39  3.000
 1A9  H7   CAN  CAL  109.36  3.000
 1A9  CAQ  CAN  CAL  111.16  3.000
 1A9  H24  CAQ  H8   106.31  3.000
 1A9  H24  CAQ  CBE  109.04  3.000
 1A9  H8   CAQ  CBE  109.48  3.000
 1A9  H24  CAQ  CAN  109.44  3.000
 1A9  H8   CAQ  CAN  110.05  3.000
 1A9  CBE  CAQ  CAN  112.33  3.000
 1A9  H9   CBE  CAR  108.24  3.000
 1A9  H9   CBE  CAQ  107.50  3.000
 1A9  CAR  CBE  CAQ  110.03  3.000
 1A9  H9   CBE  CAP  107.71  3.000
 1A9  CAQ  CBE  CAP  110.22  3.000
 1A9  CAR  CBE  CAP  112.94  3.000
 1A9  H11  CAR  H10  106.38  3.000
 1A9  H11  CAR  CAO  109.49  3.000
 1A9  H10  CAR  CAO  108.97  3.000
 1A9  H11  CAR  CBE  109.15  3.000
 1A9  H10  CAR  CBE  108.64  3.000
 1A9  CAO  CAR  CBE  113.94  3.000
 1A9  H13  CAO  H12  106.00  3.000
 1A9  H13  CAO  CAX  107.07  3.000
 1A9  H12  CAO  CAX  110.31  3.000
 1A9  H13  CAO  CAR  109.61  3.000
 1A9  H12  CAO  CAR  110.98  3.000
 1A9  CAX  CAO  CAR  112.58  3.000
 1A9  NAS  CAX  OAA  123.43  3.000
 1A9  NAS  CAX  CAO  113.98  3.000
 1A9  OAA  CAX  CAO  122.58  3.000
 1A9  H14  NAS  CAY  114.79  3.000
 1A9  H14  NAS  CAX  115.79  3.000
 1A9  CAY  NAS  CAX  129.42  3.000
 1A9  CAJ  CAY  CAI  119.35  3.000
 1A9  CAI  CAY  NAS  116.51  3.000
 1A9  CAJ  CAY  NAS  124.13  3.000
 1A9  H15  CAI  CAZ  119.56  3.000
 1A9  H15  CAI  CAY  120.31  3.000
 1A9  CAZ  CAI  CAY  120.12  3.000
 1A9  H16  CAJ  CBA  120.07  3.000
 1A9  H16  CAJ  CAY  120.03  3.000
 1A9  CBA  CAJ  CAY  119.87  3.000
 1A9  CAK  CBA  CBB  119.17  3.000
 1A9  CAK  CBA  CAJ  120.60  3.000
 1A9  CBB  CBA  CAJ  120.19  3.000
 1A9  NAU  CBB  CAH  112.65  3.000
 1A9  NAU  CBB  CBA  120.91  3.000
 1A9  CAH  CBB  CBA  126.40  3.000
 1A9  H17  CAH  SAW  121.46  3.000
 1A9  H17  CAH  CBB  126.90  3.000
 1A9  SAW  CAH  CBB  111.57  3.000
 1A9  CBD  SAW  CAH   91.57  3.000
 1A9  NAU  CBD  OAB  127.45  3.000
 1A9  NAU  CBD  SAW  107.20  3.000
 1A9  OAB  CBD  SAW  125.35  3.000
 1A9  H25  NAU  CBD  119.83  3.000
 1A9  H25  NAU  CBB  122.96  3.000
 1A9  CBD  NAU  CBB  117.01  3.000
 1A9  H18  CAK  CAZ  120.17  3.000
 1A9  H18  CAK  CBA  120.64  3.000
 1A9  CAZ  CAK  CBA  119.19  3.000
 1A9  NAT  CAZ  CAK  120.07  3.000
 1A9  NAT  CAZ  CAI  119.05  3.000
 1A9  CAK  CAZ  CAI  120.85  3.000
 1A9  H19  NAT  SBF  110.59  3.000
 1A9  H19  NAT  CAZ  113.80  3.000
 1A9  SBF  NAT  CAZ  115.79  3.000
 1A9  CBC  SBF  OAD  106.59  3.000
 1A9  CBC  SBF  OAC  109.25  3.000
 1A9  OAD  SBF  OAC  121.54  3.000
 1A9  OAC  SBF  NAT  105.78  3.000
 1A9  CBC  SBF  NAT  105.70  3.000
 1A9  OAD  SBF  NAT  106.95  3.000
 1A9  CAG  CBC  SAV  112.65  3.000
 1A9  CAG  CBC  SBF  126.70  3.000
 1A9  SAV  CBC  SBF  120.18  3.000
 1A9  CAF  SAV  CBC   90.92  3.000
 1A9  H20  CAF  CAE  127.64  3.000
 1A9  H20  CAF  SAV  119.89  3.000
 1A9  CAE  CAF  SAV  112.46  3.000
 1A9  H21  CAE  CAG  124.02  3.000
 1A9  H21  CAE  CAF  123.53  3.000
 1A9  CAG  CAE  CAF  112.45  3.000
 1A9  H22  CAG  CAE  124.31  3.000
 1A9  H22  CAG  CBC  124.17  3.000
 1A9  CAE  CAG  CBC  111.52  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
 1A9  CONST_01  CAK  CBA  CAJ  CAY     0.00   0.0  0
 1A9  CONST_02  CAK  CAZ  CAI  CAY     0.00   0.0  0
 1A9  CONST_03  CBA  CAJ  CAY  CAI     0.00   0.0  0
 1A9  CONST_04  CBA  CAK  CAZ  CAI     0.00   0.0  0
 1A9  CONST_05  CAZ  CAK  CBA  CAJ     0.00   0.0  0
 1A9  CONST_06  CAZ  CAI  CAY  CAJ     0.00   0.0  0
 1A9  CONST_07  CAE  CAF  SAV  CBC     0.00   0.0  0
 1A9  CONST_08  CAF  CAE  CAG  CBC     0.00   0.0  0
 1A9  CONST_09  CAE  CAG  CBC  SAV     0.00   0.0  0
 1A9  CONST_10  CAG  CAE  CAF  SAV     0.00   0.0  0
 1A9  CONST_11  CAG  CBC  SAV  CAF     0.00   0.0  0
 1A9  CONST_12  CBB  CBA  CAJ  CAY   180.00   0.0  0
 1A9  CONST_13  CAZ  CAK  CBA  CBB   180.00   0.0  0
 1A9  CONST_14  CBA  CAJ  CAY  NAS   180.00   0.0  0
 1A9  CONST_15  CAZ  CAI  CAY  NAS   180.00   0.0  0
 1A9  CONST_16  NAT  CAZ  CAI  CAY   180.00   0.0  0
 1A9  CONST_17  NAT  CAZ  CAK  CBA   180.00   0.0  0
 1A9  CONST_18  CAF  SAV  CBC  SBF   180.00   0.0  0
 1A9  CONST_19  CAE  CAG  CBC  SBF   180.00   0.0  0
 1A9  CONST_20  H16  CAJ  CAY  CAI   180.00   0.0  0
 1A9  CONST_21  H18  CAK  CAZ  CAI   180.00   0.0  0
 1A9  CONST_22  H15  CAI  CAY  CAJ   180.00   0.0  0
 1A9  CONST_23  H20  CAF  SAV  CBC   180.00   0.0  0
 1A9  CONST_24  H21  CAE  CAG  CBC   180.00   0.0  0
 1A9  CONST_25  H22  CAG  CBC  SAV   180.00   0.0  0
 1A9  CONST_26  CAJ  CAY  NAS  CAX     0.00   0.0  0
 1A9  CONST_27  CAI  CAY  NAS  CAX   180.00   0.0  0
 1A9  CONST_30  H14  NAS  CAY  CAI     0.00   0.0  0
 1A9  CONST_32  CAY  NAS  CAX  CAO   180.00   0.0  0
 1A9  CONST_33  CAY  NAS  CAX  OAA     0.00   0.0  0
 1A9  Var_01    CAN  CAL  CAM  CAP    55.36  30.0  1
 1A9  Var_02    CAQ  CAN  CAL  CAM   -55.28  30.0  1
 1A9  Var_03    CBE  CAQ  CAN  CAL    55.51  30.0  1
 1A9  Var_04    CBE  CAP  CAM  CAL   -55.37  30.0  1
 1A9  Var_05    CAH  CBB  CBA  CAJ  -142.94  30.0  2
 1A9  Var_06    CBC  SBF  NAT  CAZ    53.07  30.0  3
 1A9  Var_07    SAV  CBC  SBF  NAT   -91.93  30.0  2
 1A9  Var_08    CAX  CAO  CAR  CBE   174.59  30.0  3
 1A9  Var_09    OAA  CAX  CAO  CAR   -36.51  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
 1A9  chir_01  CBE  CAR  CAQ  CAP  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
 1A9  plan-1  CBA  0.020
 1A9  plan-1  CBB  0.020
 1A9  plan-1  CAH  0.020
 1A9  plan-1  SAW  0.020
 1A9  plan-1  CBD  0.020
 1A9  plan-1  OAB  0.020
 1A9  plan-1  NAU  0.020
 1A9  plan-1  H17  0.020
 1A9  plan-1  H25  0.020
 1A9  plan-2  SBF  0.020
 1A9  plan-2  CBC  0.020
 1A9  plan-2  SAV  0.020
 1A9  plan-2  CAF  0.020
 1A9  plan-2  CAE  0.020
 1A9  plan-2  CAG  0.020
 1A9  plan-2  H20  0.020
 1A9  plan-2  H21  0.020
 1A9  plan-2  H22  0.020
 1A9  plan-3  NAS  0.020
 1A9  plan-3  CAY  0.020
 1A9  plan-3  CAI  0.020
 1A9  plan-3  CAJ  0.020
 1A9  plan-3  CBA  0.020
 1A9  plan-3  CBB  0.020
 1A9  plan-3  CAK  0.020
 1A9  plan-3  CAZ  0.020
 1A9  plan-3  NAT  0.020
 1A9  plan-3  H15  0.020
 1A9  plan-3  H16  0.020
 1A9  plan-3  H18  0.020
 1A9  plan-4  CAZ  0.020
 1A9  plan-4  NAT  0.020
 1A9  plan-4  SBF  0.020
 1A9  plan-4  H19  0.020
 1A9  plan-5  CAO  0.020
 1A9  plan-5  CAX  0.020
 1A9  plan-5  OAA  0.020
 1A9  plan-5  NAS  0.020
 1A9  plan-5  CAY  0.020
 1A9  plan-5  H14  0.020

