# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:08:41 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)n1
#
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
 G7Q  G7Q  (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide  ligand  53  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G7Q
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
 G7Q  N    N  NT    0  -0.431  -0.7637   2.4441  -0.0474
 G7Q  CA   C  CH1   0  -0.186   0.6335   2.5523   0.3129
 G7Q  C    C  C     0   0.538   1.4430   1.4821  -0.3960
 G7Q  O    O  O     0  -0.437   1.2970   1.1783  -1.5632
 G7Q  CB   C  CH2   0  -0.280   1.1960   3.9077  -0.1357
 G7Q  CAA  C  CH3   0  -0.772   6.2623  -1.9757   2.1276
 G7Q  CAF  C  CR15  0  -0.501   4.6013  -1.6450  -1.3082
 G7Q  CAG  C  CH2   0  -0.305  -0.9554   4.8902   0.0310
 G7Q  CAH  C  CH2   0  -0.420  -2.5203   0.7922  -0.5815
 G7Q  CAI  C  CH2   0  -0.438  -4.1713  -0.9338  -1.3392
 G7Q  CAJ  C  CH2   0  -0.448  -3.8206  -0.5854   1.1172
 G7Q  CAK  C  CH2   0  -0.290  -1.5280   3.5636   0.4833
 G7Q  CAL  C  CH2   0  -0.285  -1.3662   1.1726   0.3371
 G7Q  CAM  C  CH2   0  -0.559  -4.8393  -2.2789  -1.0666
 G7Q  CAN  C  CH2   0  -0.555  -4.4882  -1.9287   1.4031
 G7Q  CAV  C  CR5   0   0.224   4.9475  -1.4707  -0.0032
 G7Q  CAW  C  CR5   0   0.298   3.2956  -0.0389  -0.0846
 G7Q  CAX  C  CH1   0  -0.240  -3.1545  -0.5595  -0.2597
 G7Q  CBA  C  CT    0   0.757  -5.4589  -2.3010   0.3094
 G7Q  FAD  F  F     0  -0.357  -6.0001  -3.5375   0.5634
 G7Q  FAE  F  F     0  -0.360  -6.5303  -1.4366   0.3391
 G7Q  NAP  N  N     0  -0.436   4.1971  -0.5540   0.6811
 G7Q  NAQ  N  NH1   0  -0.600   0.4249   4.9702   0.4666
 G7Q  NAR  N  NH1   0  -0.694   2.4042   0.8989   0.3712
 G7Q  OAB  O  O     0  -0.398   6.7091  -3.0045   0.0276
 G7Q  SAS  S  S2    0   0.269   3.2845  -0.6323  -1.7162
 G7Q  H2   H  HCH1  0   0.240   0.7883   2.4627   1.4029
 G7Q  H3   H  HCH2  0   0.251   2.2370   3.9881   0.1833
 G7Q  H4   H  HCH2  0   0.210   1.1796   3.9394  -1.2359
 G7Q  H5   H  HCH3  0   0.261   5.9391  -0.9899   2.4508
 G7Q  H6   H  HCH3  0   0.276   5.6759  -2.7095   2.6870
 G7Q  H7   H  HCH3  0   0.265   7.3100  -2.1262   2.3819
 G7Q  H8   H  HCR5  0   0.317   5.0442  -2.3087  -2.0339
 G7Q  H9   H  HCH2  0   0.198  -1.0637   4.9779  -1.0612
 G7Q  H10  H  HCH2  0   0.239  -1.5275   5.7015   0.4842
 G7Q  H11  H  HCH2  0   0.219  -3.3005   1.5603  -0.5620
 G7Q  H12  H  HCH2  0   0.229  -2.1359   0.7692  -1.6055
 G7Q  H13  H  HCH2  0   0.244  -3.6819  -0.9711  -2.3150
 G7Q  H14  H  HCH2  0   0.225  -4.9317  -0.1485  -1.4081
 G7Q  H15  H  HCH2  0   0.225  -4.5586   0.2218   1.1794
 G7Q  H16  H  HCH2  0   0.249  -3.0897  -0.3939   1.9044
 G7Q  H17  H  HCH2  0   0.244  -2.5606   3.4804   0.1422
 G7Q  H18  H  HCH2  0   0.197  -1.5503   3.5418   1.5859
 G7Q  H19  H  HCH2  0   0.238  -0.6189   0.3773   0.2796
 G7Q  H20  H  HCH2  0   0.214  -1.6884   1.2000   1.3888
 G7Q  H21  H  HCH2  0   0.263  -5.5990  -2.4979  -1.8212
 G7Q  H22  H  HCH2  0   0.248  -4.0926  -3.0762  -1.1152
 G7Q  H23  H  HCH2  0   0.248  -3.7260  -2.7112   1.4574
 G7Q  H24  H  HCH2  0   0.264  -5.0017  -1.9126   2.3677
 G7Q  H25  H  HCH1  0   0.218  -2.3606  -1.3202  -0.2669
 G7Q  H26  H  HNH1  0   0.361   0.8234   5.8632   0.2078
 G7Q  H28  H  HNH1  0   0.433   2.4938   1.1522   1.3459
 G7Q  CAT  C  C     0   0.332   6.0430  -2.2119   0.6612

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
 G7Q  FAD  CBA  single    1.373  0.020  1.373
 G7Q  CBA  CAM  single    1.509  0.020  1.509
 G7Q  CBA  FAE  single    1.377  0.020  1.377
 G7Q  CBA  CAN  single    1.509  0.020  1.509
 G7Q  CAM  CAI  single    1.527  0.020  1.527
 G7Q  CAN  CAJ  single    1.527  0.020  1.527
 G7Q  CAI  CAX  single    1.529  0.020  1.529
 G7Q  CAJ  CAX  single    1.530  0.020  1.530
 G7Q  CAX  CAH  single    1.527  0.020  1.527
 G7Q  CAA  CAT  single    1.501  0.020  1.501
 G7Q  CAH  CAL  single    1.523  0.020  1.523
 G7Q  CAT  CAV  single    1.480  0.020  1.480
 G7Q  CAT  OAB  double    1.214  0.020  1.214
 G7Q  CAF  CAV  aromatic  1.361  0.020  1.361
 G7Q  CAF  SAS  aromatic  1.711  0.020  1.711
 G7Q  CAV  NAP  aromatic  1.368  0.020  1.368
 G7Q  CAL  N    single    1.459  0.020  1.459
 G7Q  SAS  CAW  aromatic  1.736  0.020  1.736
 G7Q  NAP  CAW  aromatic  1.290  0.020  1.290
 G7Q  CAW  NAR  single    1.372  0.020  1.372
 G7Q  NAR  C    single    1.361  0.020  1.361
 G7Q  N    CAK  single    1.456  0.020  1.456
 G7Q  N    CA   single    1.447  0.020  1.447
 G7Q  C    CA   single    1.518  0.020  1.518
 G7Q  C    O    double    1.215  0.020  1.215
 G7Q  CAK  CAG  single    1.514  0.020  1.514
 G7Q  CA   CB   single    1.534  0.020  1.534
 G7Q  CAG  NAQ  single    1.450  0.020  1.450
 G7Q  CB   NAQ  single    1.444  0.020  1.444
 G7Q  CA   H2   single    0.970  0.020  1.090
 G7Q  CB   H3   single    0.970  0.020  1.090
 G7Q  CB   H4   single    0.970  0.020  1.090
 G7Q  CAA  H5   single    0.970  0.020  1.090
 G7Q  CAA  H6   single    0.970  0.020  1.090
 G7Q  CAA  H7   single    0.970  0.020  1.090
 G7Q  CAF  H8   single    0.930  0.020  1.080
 G7Q  CAG  H9   single    0.970  0.020  1.090
 G7Q  CAG  H10  single    0.970  0.020  1.090
 G7Q  CAH  H11  single    0.970  0.020  1.090
 G7Q  CAH  H12  single    0.970  0.020  1.090
 G7Q  CAI  H13  single    0.970  0.020  1.090
 G7Q  CAI  H14  single    0.970  0.020  1.090
 G7Q  CAJ  H15  single    0.970  0.020  1.090
 G7Q  CAJ  H16  single    0.970  0.020  1.090
 G7Q  CAK  H17  single    0.970  0.020  1.090
 G7Q  CAK  H18  single    0.970  0.020  1.090
 G7Q  CAL  H19  single    0.970  0.020  1.090
 G7Q  CAL  H20  single    0.970  0.020  1.090
 G7Q  CAM  H21  single    0.970  0.020  1.090
 G7Q  CAM  H22  single    0.970  0.020  1.090
 G7Q  CAN  H23  single    0.970  0.020  1.090
 G7Q  CAN  H24  single    0.970  0.020  1.090
 G7Q  CAX  H25  single    0.970  0.020  1.090
 G7Q  NAQ  H26  single    0.890  0.020  1.040
 G7Q  NAR  H28  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
 G7Q  CAL  N    CAK  110.94  3.000
 G7Q  CAK  N    CA   111.02  3.000
 G7Q  CAL  N    CA   113.47  3.000
 G7Q  H2   CA   CB   107.99  3.000
 G7Q  H2   CA   C    109.21  3.000
 G7Q  CB   CA   C    106.90  3.000
 G7Q  H2   CA   N    112.02  3.000
 G7Q  CB   CA   N    110.32  3.000
 G7Q  C    CA   N    110.24  3.000
 G7Q  NAR  C    O    121.28  3.000
 G7Q  O    C    CA   124.13  3.000
 G7Q  NAR  C    CA   114.55  3.000
 G7Q  H4   CB   H3   107.70  3.000
 G7Q  H4   CB   NAQ  112.80  3.000
 G7Q  H3   CB   NAQ  109.45  3.000
 G7Q  H4   CB   CA   108.19  3.000
 G7Q  H3   CB   CA   109.22  3.000
 G7Q  NAQ  CB   CA   109.40  3.000
 G7Q  H7   CAA  H6   107.69  3.000
 G7Q  H7   CAA  H5   110.01  3.000
 G7Q  H6   CAA  H5   107.29  3.000
 G7Q  H7   CAA  CAT  110.31  3.000
 G7Q  H6   CAA  CAT  108.41  3.000
 G7Q  H5   CAA  CAT  112.94  3.000
 G7Q  H8   CAF  SAS  121.33  3.000
 G7Q  H8   CAF  CAV  128.27  3.000
 G7Q  SAS  CAF  CAV  110.41  3.000
 G7Q  H10  CAG  H9   107.53  3.000
 G7Q  H10  CAG  NAQ  109.48  3.000
 G7Q  H9   CAG  NAQ  112.78  3.000
 G7Q  H10  CAG  CAK  109.21  3.000
 G7Q  H9   CAG  CAK  109.20  3.000
 G7Q  NAQ  CAG  CAK  108.58  3.000
 G7Q  H12  CAH  H11  106.37  3.000
 G7Q  H12  CAH  CAX  108.93  3.000
 G7Q  H11  CAH  CAX  108.73  3.000
 G7Q  H12  CAH  CAL  107.67  3.000
 G7Q  H11  CAH  CAL  110.73  3.000
 G7Q  CAX  CAH  CAL  114.11  3.000
 G7Q  H14  CAI  H13  106.22  3.000
 G7Q  H14  CAI  CAX  109.30  3.000
 G7Q  H13  CAI  CAX  109.94  3.000
 G7Q  H14  CAI  CAM  109.82  3.000
 G7Q  H13  CAI  CAM  109.00  3.000
 G7Q  CAX  CAI  CAM  112.37  3.000
 G7Q  H16  CAJ  H15  106.32  3.000
 G7Q  H16  CAJ  CAX  110.78  3.000
 G7Q  H15  CAJ  CAX  109.39  3.000
 G7Q  H16  CAJ  CAN  108.19  3.000
 G7Q  H15  CAJ  CAN  110.07  3.000
 G7Q  CAX  CAJ  CAN  111.95  3.000
 G7Q  H18  CAK  H17  106.98  3.000
 G7Q  H18  CAK  CAG  108.88  3.000
 G7Q  H17  CAK  CAG  109.36  3.000
 G7Q  H18  CAK  N    111.09  3.000
 G7Q  H17  CAK  N    108.93  3.000
 G7Q  CAG  CAK  N    111.49  3.000
 G7Q  H20  CAL  H19  105.59  3.000
 G7Q  H20  CAL  CAH  111.15  3.000
 G7Q  H19  CAL  CAH  107.73  3.000
 G7Q  H20  CAL  N    110.56  3.000
 G7Q  H19  CAL  N    109.76  3.000
 G7Q  CAH  CAL  N    111.81  3.000
 G7Q  H22  CAM  H21  107.33  3.000
 G7Q  H22  CAM  CBA  108.07  3.000
 G7Q  H21  CAM  CBA  109.96  3.000
 G7Q  H22  CAM  CAI  109.61  3.000
 G7Q  H21  CAM  CAI  110.94  3.000
 G7Q  CBA  CAM  CAI  110.82  3.000
 G7Q  H24  CAN  H23  107.11  3.000
 G7Q  H24  CAN  CBA  109.94  3.000
 G7Q  H23  CAN  CBA  107.92  3.000
 G7Q  H24  CAN  CAJ  110.96  3.000
 G7Q  H23  CAN  CAJ  109.51  3.000
 G7Q  CBA  CAN  CAJ  111.26  3.000
 G7Q  NAP  CAV  CAT  121.13  3.000
 G7Q  NAP  CAV  CAF  115.20  3.000
 G7Q  CAT  CAV  CAF  123.67  3.000
 G7Q  SAS  CAW  NAR  122.80  3.000
 G7Q  NAR  CAW  NAP  121.99  3.000
 G7Q  SAS  CAW  NAP  115.20  3.000
 G7Q  H25  CAX  CAJ  107.97  3.000
 G7Q  H25  CAX  CAI  107.82  3.000
 G7Q  CAJ  CAX  CAI  109.98  3.000
 G7Q  H25  CAX  CAH  108.13  3.000
 G7Q  CAJ  CAX  CAH  112.67  3.000
 G7Q  CAI  CAX  CAH  110.11  3.000
 G7Q  FAE  CBA  FAD  104.75  3.000
 G7Q  FAE  CBA  CAN  109.27  3.000
 G7Q  FAD  CBA  CAN  109.97  3.000
 G7Q  CAN  CBA  CAM  113.15  3.000
 G7Q  FAE  CBA  CAM  109.26  3.000
 G7Q  FAD  CBA  CAM  110.09  3.000
 G7Q  CAW  NAP  CAV  110.73  3.000
 G7Q  H26  NAQ  CAG  110.30  3.000
 G7Q  H26  NAQ  CB   109.42  3.000
 G7Q  CAG  NAQ  CB   110.03  3.000
 G7Q  H28  NAR  CAW  115.72  3.000
 G7Q  H28  NAR  C    119.91  3.000
 G7Q  CAW  NAR  C    124.37  3.000
 G7Q  CAW  SAS  CAF   88.47  3.000
 G7Q  OAB  CAT  CAV  119.93  3.000
 G7Q  OAB  CAT  CAA  122.16  3.000
 G7Q  CAV  CAT  CAA  117.89  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
 G7Q  CONST_01  CAW  NAP  CAV  CAF     0.00   0.0  0
 G7Q  CONST_02  NAP  CAW  SAS  CAF     0.00   0.0  0
 G7Q  CONST_03  CAW  SAS  CAF  CAV     0.00   0.0  0
 G7Q  CONST_04  SAS  CAW  NAP  CAV     0.00   0.0  0
 G7Q  CONST_05  SAS  CAF  CAV  NAP     0.00   0.0  0
 G7Q  CONST_06  NAR  CAW  SAS  CAF   180.00   0.0  0
 G7Q  CONST_07  SAS  CAF  CAV  CAT   180.00   0.0  0
 G7Q  CONST_08  CAW  NAP  CAV  CAT   180.00   0.0  0
 G7Q  CONST_09  NAR  CAW  NAP  CAV   180.00   0.0  0
 G7Q  CONST_10  H8   CAF  SAS  CAW   180.00   0.0  0
 G7Q  CONST_11  CAW  NAR  C    CA    180.00   0.0  0
 G7Q  CONST_12  SAS  CAW  NAR  C       0.00   0.0  0
 G7Q  CONST_13  NAP  CAW  NAR  C     180.00   0.0  0
 G7Q  CONST_14  H28  NAR  CAW  NAP     0.00   0.0  0
 G7Q  CONST_15  CAW  NAR  C    O       0.00   0.0  0
 G7Q  Var_01    NAQ  CAG  CAK  N     -58.20  30.0  1
 G7Q  Var_02    CAG  CAK  N    CA     55.84  30.0  1
 G7Q  Var_03    CAG  NAQ  CB   CA    -61.44  30.0  1
 G7Q  Var_04    CAK  CAG  NAQ  CB     61.33  30.0  1
 G7Q  Var_05    CAN  CBA  CAM  CAI   -53.67  30.0  1
 G7Q  Var_06    CAM  CBA  CAN  CAJ    53.85  30.0  1
 G7Q  Var_07    CBA  CAM  CAI  CAX    54.48  30.0  1
 G7Q  Var_08    CBA  CAN  CAJ  CAX   -54.37  30.0  1
 G7Q  Var_09    CAX  CAH  CAL  N     177.69  30.0  1
 G7Q  Var_10    CAH  CAL  N    CA   -152.07  30.0  1
 G7Q  Var_11    CAF  CAV  CAT  CAA  -176.52  30.0  2
 G7Q  Var_12    H5   CAA  CAT  CAV   -27.31  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
 G7Q  chir_01  CA   N    C    CB   negativ
 G7Q  chir_02  CAX  CAI  CAJ  CAH  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
 G7Q  plan-1  CAF  0.020
 G7Q  plan-1  CAV  0.020
 G7Q  plan-1  CAW  0.020
 G7Q  plan-1  NAP  0.020
 G7Q  plan-1  NAR  0.020
 G7Q  plan-1  SAS  0.020
 G7Q  plan-1  H8   0.020
 G7Q  plan-1  CAT  0.020
 G7Q  plan-2  CA   0.020
 G7Q  plan-2  C    0.020
 G7Q  plan-2  O    0.020
 G7Q  plan-2  CAW  0.020
 G7Q  plan-2  NAR  0.020
 G7Q  plan-2  H28  0.020
 G7Q  plan-3  CAA  0.020
 G7Q  plan-3  CAV  0.020
 G7Q  plan-3  OAB  0.020
 G7Q  plan-3  CAT  0.020

