# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 02:52:29 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6
#
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
 CQE  CQE  N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide  ligand  71  43  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CQE
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
 CQE  F18   F  F     0  -0.287   3.2676   0.4337   2.1734
 CQE  C13   C  CR6   0   0.601   3.5778  -0.5158   1.2928
 CQE  C14   C  CR16  0  -0.355   2.9504  -1.7419   1.3999
 CQE  C15   C  CR16  0  -0.380   3.2524  -2.7452   0.4979
 CQE  C16   C  CR6   0   0.544   4.1767  -2.4953  -0.4999
 CQE  F19   F  F     0  -0.305   4.4736  -3.4680  -1.3692
 CQE  C17   C  CR16  0  -0.382   4.8031  -1.2755  -0.6294
 CQE  C12   C  CR6   0  -0.393   4.4966  -0.2699   0.2817
 CQE  S9    S  S     0   1.378   5.2560   1.3227   0.0530
 CQE  O10   O  OS    0  -0.623   5.4452   1.9407   1.3464
 CQE  O11   O  OS    0  -0.636   6.3754   1.1584  -0.8532
 CQE  N8    N  NC1   0  -0.790   4.1366   2.2320  -0.7801
 CQE  C5    C  CR6   0   0.082   2.8681   2.4070  -0.1750
 CQE  C6    C  CR6   0   0.564   1.8245   1.5361  -0.4607
 CQE  F7    F  F     0  -0.287   2.0280   0.5941  -1.3853
 CQE  C4    C  CR16  0  -0.249   2.6576   3.4226   0.7468
 CQE  C3    C  CR16  0  -0.263   1.4281   3.5416   1.3757
 CQE  C2    C  CR16  0  -0.255   0.4122   2.6406   1.0988
 CQE  C1    C  CR6   0  -0.214   0.5941   1.6159   0.1721
 CQE  C20   C  CR5   0   0.393  -0.4338   0.5952  -0.0761
 CQE  N21   N  N     0  -0.367  -0.0676  -0.7175   0.0088
 CQE  C22   C  CR5   0   0.107  -1.0678  -1.5174  -0.1580
 CQE  C25   C  CH1   0  -0.360  -0.9709  -3.0042  -0.0956
 CQE  C30   C  CH2   0  -0.434  -1.5624  -3.5678   1.2023
 CQE  C29   C  CH2   0  -0.317  -1.4102  -5.0890   1.2234
 CQE  C26   C  CH2   0  -0.441  -1.6061  -3.6973  -1.3034
 CQE  C27   C  CH2   0  -0.317  -1.4473  -5.2121  -1.1736
 CQE  N28   N  NT    0  -0.412  -1.9790  -5.7545   0.0645
 CQE  C37   C  CH1   0  -0.089  -3.4061  -5.8333   0.0898
 CQE  C38   C  CH2   0  -0.494  -4.0430  -7.0069  -0.5839
 CQE  C39   C  CH2   0  -0.495  -4.0205  -6.9195   0.9135
 CQE  S23   S  S2    0   0.252  -2.5694  -0.7041  -0.4386
 CQE  C24   C  CR5   0  -0.313  -1.7615   0.8159  -0.3224
 CQE  C31   C  CR6   0   0.179  -2.4885   2.0711  -0.5046
 CQE  C36   C  CR16  0  -0.476  -3.7510   2.2421   0.0383
 CQE  C32   C  CR16  0  -0.390  -1.9451   3.1239  -1.2468
 CQE  C33   C  CR16  0  -0.050  -2.6927   4.2747  -1.3852
 CQE  N34   N  N     0  -0.424  -3.9035   4.4509  -0.8623
 CQE  C35   C  CR6   0   0.548  -4.4216   3.4529  -0.1702
 CQE  N40   N  NH1   0  -0.730  -5.6806   3.5818   0.4029
 CQE  C41   C  C     0   0.511  -6.5973   4.5918   0.2875
 CQE  O42   O  O     0  -0.447  -6.4365   5.5916  -0.3792
 CQE  C43   C  CH3   0  -0.789  -7.8591   4.3539   1.0804
 CQE  H14   H  HCR6  0   0.301   2.2256  -1.9055   2.1854
 CQE  H15   H  HCR6  0   0.299   2.7759  -3.7134   0.5735
 CQE  H17   H  HCR6  0   0.316   5.5204  -1.1150  -1.4231
 CQE  H8    H  HNC1  0   0.426   4.1227   1.9923  -1.7674
 CQE  H4    H  HCR6  0   0.282   3.4606   4.1130   0.9650
 CQE  H3    H  HCR6  0   0.272   1.2668   4.3304   2.0971
 CQE  H2    H  HCR6  0   0.272  -0.5335   2.7182   1.6194
 CQE  H25   H  HCH1  0   0.258   0.1038  -3.2207  -0.1009
 CQE  H301  H  HCH2  0   0.250  -1.0560  -3.1328   2.0673
 CQE  H302  H  HCH2  0   0.228  -2.6188  -3.2912   1.2851
 CQE  H261  H  HCH2  0   0.227  -2.6681  -3.4383  -1.3752
 CQE  H262  H  HCH2  0   0.254  -1.1366  -3.3539  -2.2282
 CQE  H291  H  HCH2  0   0.229  -0.3429  -5.3350   1.2728
 CQE  H292  H  HCH2  0   0.247  -1.8680  -5.4994   2.1252
 CQE  H271  H  HCH2  0   0.247  -1.9302  -5.7145  -2.0137
 CQE  H272  H  HCH2  0   0.231  -0.3810  -5.4598  -1.2299
 CQE  H37   H  HCH1  0   0.235  -3.9752  -4.9027   0.0427
 CQE  H381  H  HCH2  0   0.246  -4.9838  -6.8526  -1.0963
 CQE  H382  H  HCH2  0   0.246  -3.3845  -7.7254  -1.0559
 CQE  H391  H  HCH2  0   0.246  -3.3475  -7.5802   1.4455
 CQE  H392  H  HCH2  0   0.247  -4.9459  -6.7053   1.4324
 CQE  H36   H  HCR6  0   0.283  -4.2137   1.4606   0.6285
 CQE  H32   H  HCR6  0   0.270  -0.9766   3.0435  -1.7187
 CQE  H33   H  HCR6  0   0.268  -2.2973   5.1068  -1.9565
 CQE  H40   H  HNH1  0   0.422  -5.9633   2.7993   0.9722
 CQE  H431  H  HCH3  0   0.254  -7.8852   3.3961   1.5960
 CQE  H432  H  HCH3  0   0.275  -7.9694   5.1458   1.8214
 CQE  H433  H  HCH3  0   0.273  -8.7187   4.4112   0.4133

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
 CQE  F18  C13   single    1.332  0.020  1.332
 CQE  C13  C14   aromatic  1.381  0.020  1.381
 CQE  C13  C12   aromatic  1.388  0.020  1.388
 CQE  C14  C15   aromatic  1.383  0.020  1.383
 CQE  C15  C16   aromatic  1.383  0.020  1.383
 CQE  C16  F19   single    1.338  0.020  1.338
 CQE  C16  C17   aromatic  1.377  0.020  1.377
 CQE  C17  C12   aromatic  1.391  0.020  1.391
 CQE  C12  S9    single    1.779  0.020  1.779
 CQE  S9   O10   double    1.446  0.020  1.446
 CQE  S9   O11   double    1.450  0.020  1.450
 CQE  S9   N8    single    1.666  0.020  1.666
 CQE  N8   C5    single    1.416  0.020  1.416
 CQE  C5   C6    aromatic  1.389  0.020  1.389
 CQE  C5   C4    aromatic  1.388  0.020  1.388
 CQE  C6   F7    single    1.336  0.020  1.336
 CQE  C6   C1    aromatic  1.386  0.020  1.386
 CQE  C4   C3    aromatic  1.386  0.020  1.386
 CQE  C3   C2    aromatic  1.386  0.020  1.386
 CQE  C2   C1    aromatic  1.393  0.020  1.393
 CQE  C1   C20   single    1.470  0.020  1.470
 CQE  C20  N21   aromatic  1.365  0.020  1.365
 CQE  C20  C24   aromatic  1.368  0.020  1.368
 CQE  N21  C22   aromatic  1.292  0.020  1.292
 CQE  C22  C25   single    1.491  0.020  1.491
 CQE  C22  S23   aromatic  1.731  0.020  1.731
 CQE  C25  C30   single    1.534  0.020  1.534
 CQE  C25  C26   single    1.531  0.020  1.531
 CQE  C30  C29   single    1.529  0.020  1.529
 CQE  C29  N28   single    1.452  0.020  1.452
 CQE  C26  C27   single    1.529  0.020  1.529
 CQE  C27  N28   single    1.452  0.020  1.452
 CQE  N28  C37   single    1.430  0.020  1.430
 CQE  C37  C38   single    1.496  0.020  1.496
 CQE  C37  C39   single    1.495  0.020  1.495
 CQE  C38  C39   single    1.500  0.020  1.500
 CQE  S23  C24   aromatic  1.725  0.020  1.725
 CQE  C24  C31   single    1.462  0.020  1.462
 CQE  C31  C36   aromatic  1.385  0.020  1.385
 CQE  C31  C32   aromatic  1.398  0.020  1.398
 CQE  C36  C35   aromatic  1.400  0.020  1.400
 CQE  C32  C33   aromatic  1.379  0.020  1.379
 CQE  C33  N34   aromatic  1.331  0.020  1.331
 CQE  N34  C35   aromatic  1.320  0.020  1.320
 CQE  C35  N40   single    1.389  0.020  1.389
 CQE  N40  C41   single    1.369  0.020  1.369
 CQE  C41  O42   double    1.212  0.020  1.212
 CQE  C41  C43   single    1.509  0.020  1.509
 CQE  C14  H14   single    0.930  0.020  1.080
 CQE  C15  H15   single    0.930  0.020  1.080
 CQE  C17  H17   single    0.930  0.020  1.080
 CQE  N8   H8    single    0.890  0.020  1.040
 CQE  C4   H4    single    0.930  0.020  1.080
 CQE  C3   H3    single    0.930  0.020  1.080
 CQE  C2   H2    single    0.930  0.020  1.080
 CQE  C25  H25   single    0.970  0.020  1.090
 CQE  C30  H301  single    0.970  0.020  1.090
 CQE  C30  H302  single    0.970  0.020  1.090
 CQE  C26  H261  single    0.970  0.020  1.090
 CQE  C26  H262  single    0.970  0.020  1.090
 CQE  C29  H291  single    0.970  0.020  1.090
 CQE  C29  H292  single    0.970  0.020  1.090
 CQE  C27  H271  single    0.970  0.020  1.090
 CQE  C27  H272  single    0.970  0.020  1.090
 CQE  C37  H37   single    0.970  0.020  1.090
 CQE  C38  H381  single    0.970  0.020  1.090
 CQE  C38  H382  single    0.970  0.020  1.090
 CQE  C39  H391  single    0.970  0.020  1.090
 CQE  C39  H392  single    0.970  0.020  1.090
 CQE  C36  H36   single    0.930  0.020  1.080
 CQE  C32  H32   single    0.930  0.020  1.080
 CQE  C33  H33   single    0.930  0.020  1.080
 CQE  N40  H40   single    0.860  0.020  1.020
 CQE  C43  H431  single    0.970  0.020  1.090
 CQE  C43  H432  single    0.970  0.020  1.090
 CQE  C43  H433  single    0.970  0.020  1.090

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
 CQE  C12   C13  C14   120.95  3.000
 CQE  C12   C13  F18   120.63  3.000
 CQE  C14   C13  F18   118.41  3.000
 CQE  H14   C14  C15   120.70  3.000
 CQE  H14   C14  C13   119.67  3.000
 CQE  C15   C14  C13   119.63  3.000
 CQE  H15   C15  C16   120.44  3.000
 CQE  H15   C15  C14   120.52  3.000
 CQE  C16   C15  C14   119.05  3.000
 CQE  C17   C16  F19   118.81  3.000
 CQE  C17   C16  C15   122.13  3.000
 CQE  F19   C16  C15   119.06  3.000
 CQE  H17   C17  C12   121.29  3.000
 CQE  H17   C17  C16   120.13  3.000
 CQE  C12   C17  C16   118.58  3.000
 CQE  S9    C12  C17   117.96  3.000
 CQE  S9    C12  C13   122.32  3.000
 CQE  C17   C12  C13   119.66  3.000
 CQE  N8    S9   O11   105.56  3.000
 CQE  N8    S9   O10   107.58  3.000
 CQE  O11   S9   O10   120.44  3.000
 CQE  N8    S9   C12   105.43  3.000
 CQE  O11   S9   C12   107.97  3.000
 CQE  O10   S9   C12   108.87  3.000
 CQE  H8    N8   C5    115.60  3.000
 CQE  H8    N8   S9    111.50  3.000
 CQE  C5    N8   S9    117.11  3.000
 CQE  C4    C5   C6    118.79  3.000
 CQE  C4    C5   N8    120.67  3.000
 CQE  C6    C5   N8    120.50  3.000
 CQE  C1    C6   F7    119.47  3.000
 CQE  C1    C6   C5    122.48  3.000
 CQE  F7    C6   C5    118.05  3.000
 CQE  H4    C4   C3    120.82  3.000
 CQE  H4    C4   C5    119.26  3.000
 CQE  C3    C4   C5    119.92  3.000
 CQE  H3    C3   C2    119.89  3.000
 CQE  H3    C3   C4    119.85  3.000
 CQE  C2    C3   C4    120.24  3.000
 CQE  H2    C2   C1    119.12  3.000
 CQE  H2    C2   C3    119.85  3.000
 CQE  C1    C2   C3    121.02  3.000
 CQE  C20   C1   C2    122.12  3.000
 CQE  C20   C1   C6    120.25  3.000
 CQE  C2    C1   C6    117.50  3.000
 CQE  C24   C20  N21   115.25  3.000
 CQE  C24   C20  C1    126.66  3.000
 CQE  N21   C20  C1    118.01  3.000
 CQE  C22   N21  C20   112.31  3.000
 CQE  S23   C22  C25   122.12  3.000
 CQE  S23   C22  N21   113.69  3.000
 CQE  C25   C22  N21   124.18  3.000
 CQE  H25   C25  C26   108.28  3.000
 CQE  H25   C25  C30   108.03  3.000
 CQE  C26   C25  C30   109.96  3.000
 CQE  H25   C25  C22   105.09  3.000
 CQE  C26   C25  C22   113.05  3.000
 CQE  C30   C25  C22   112.13  3.000
 CQE  H302  C30  H301  106.66  3.000
 CQE  H302  C30  C29   110.26  3.000
 CQE  H301  C30  C29   109.82  3.000
 CQE  H302  C30  C25   110.07  3.000
 CQE  H301  C30  C25   110.18  3.000
 CQE  C29   C30  C25   109.81  3.000
 CQE  H292  C29  H291  106.66  3.000
 CQE  H292  C29  N28   108.83  3.000
 CQE  H291  C29  N28   108.33  3.000
 CQE  H292  C29  C30   110.10  3.000
 CQE  H291  C29  C30   108.71  3.000
 CQE  N28   C29  C30   113.95  3.000
 CQE  H262  C26  H261  106.67  3.000
 CQE  H262  C26  C27   109.80  3.000
 CQE  H261  C26  C27   109.91  3.000
 CQE  H262  C26  C25   110.32  3.000
 CQE  H261  C26  C25   110.30  3.000
 CQE  C27   C26  C25   109.79  3.000
 CQE  H272  C27  H271  106.66  3.000
 CQE  H272  C27  N28   108.39  3.000
 CQE  H271  C27  N28   108.80  3.000
 CQE  H272  C27  C26   108.70  3.000
 CQE  H271  C27  C26   110.17  3.000
 CQE  N28   C27  C26   113.86  3.000
 CQE  C37   N28  C27   113.65  3.000
 CQE  C37   N28  C29   113.71  3.000
 CQE  C27   N28  C29   111.45  3.000
 CQE  H37   C37  C39   115.38  3.000
 CQE  H37   C37  C38   115.30  3.000
 CQE  C39   C37  C38    60.21  3.000
 CQE  H37   C37  N28   118.21  3.000
 CQE  C39   C37  N28   117.39  3.000
 CQE  C38   C37  N28   117.41  3.000
 CQE  H382  C38  H381  114.63  3.000
 CQE  H382  C38  C39   117.69  3.000
 CQE  H381  C38  C39   118.51  3.000
 CQE  H382  C38  C37   117.26  3.000
 CQE  H381  C38  C37   118.14  3.000
 CQE  C39   C38  C37    59.89  3.000
 CQE  H392  C39  H391  114.62  3.000
 CQE  H392  C39  C38   118.51  3.000
 CQE  H391  C39  C38   117.66  3.000
 CQE  H392  C39  C37   118.14  3.000
 CQE  H391  C39  C37   117.29  3.000
 CQE  C38   C39  C37    59.91  3.000
 CQE  C24   S23  C22    89.82  3.000
 CQE  C31   C24  S23   121.01  3.000
 CQE  C31   C24  C20   130.05  3.000
 CQE  S23   C24  C20   108.93  3.000
 CQE  C32   C31  C36   118.00  3.000
 CQE  C32   C31  C24   121.30  3.000
 CQE  C36   C31  C24   120.70  3.000
 CQE  H36   C36  C35   120.04  3.000
 CQE  H36   C36  C31   120.93  3.000
 CQE  C35   C36  C31   119.03  3.000
 CQE  H32   C32  C33   120.27  3.000
 CQE  H32   C32  C31   121.62  3.000
 CQE  C33   C32  C31   118.09  3.000
 CQE  H33   C33  N34   115.93  3.000
 CQE  H33   C33  C32   119.71  3.000
 CQE  N34   C33  C32   124.35  3.000
 CQE  C35   N34  C33   117.58  3.000
 CQE  N40   C35  N34   120.11  3.000
 CQE  N40   C35  C36   116.94  3.000
 CQE  N34   C35  C36   122.95  3.000
 CQE  H40   N40  C41   115.63  3.000
 CQE  H40   N40  C35   114.52  3.000
 CQE  C41   N40  C35   129.84  3.000
 CQE  C43   C41  O42   121.99  3.000
 CQE  C43   C41  N40   113.54  3.000
 CQE  O42   C41  N40   124.47  3.000
 CQE  H433  C43  H432  107.35  3.000
 CQE  H433  C43  H431  108.51  3.000
 CQE  H432  C43  H431  108.35  3.000
 CQE  H433  C43  C41   109.25  3.000
 CQE  H432  C43  C41   109.10  3.000
 CQE  H431  C43  C41   114.07  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
 CQE  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 CQE  CONST_02  C16   C17  C12  C13     0.00   0.0  0
 CQE  CONST_03  C17   C12  C13  C14     0.00   0.0  0
 CQE  CONST_04  C17   C16  C15  C14     0.00   0.0  0
 CQE  CONST_05  C12   C13  C14  C15     0.00   0.0  0
 CQE  CONST_06  C12   C17  C16  C15     0.00   0.0  0
 CQE  CONST_07  C2    C1   C6   C5      0.00   0.0  0
 CQE  CONST_08  C20   C1   C6   C5    180.00   0.0  0
 CQE  CONST_09  C2    C3   C4   C5      0.00   0.0  0
 CQE  CONST_10  C3    C4   C5   C6      0.00   0.0  0
 CQE  CONST_11  C3    C2   C1   C6      0.00   0.0  0
 CQE  CONST_14  C1    C6   C5   C4      0.00   0.0  0
 CQE  CONST_15  C1    C2   C3   C4      0.00   0.0  0
 CQE  CONST_16  C20   C1   C2   C3    180.00   0.0  0
 CQE  CONST_19  C22   N21  C20  C1    180.00   0.0  0
 CQE  CONST_20  S23   C24  C20  C1    180.00   0.0  0
 CQE  CONST_21  C31   C24  C20  C1      0.00   0.0  0
 CQE  CONST_22  S23   C22  N21  C20     0.00   0.0  0
 CQE  CONST_23  C22   S23  C24  C20     0.00   0.0  0
 CQE  CONST_26  S23   C24  C20  N21     0.00   0.0  0
 CQE  CONST_27  C31   C24  C20  N21   180.00   0.0  0
 CQE  CONST_28  C24   S23  C22  N21     0.00   0.0  0
 CQE  CONST_29  C24   C20  N21  C22     0.00   0.0  0
 CQE  CONST_30  C31   C24  S23  C22   180.00   0.0  0
 CQE  CONST_33  C35   C36  C31  C24   180.00   0.0  0
 CQE  CONST_34  C33   C32  C31  C24   180.00   0.0  0
 CQE  CONST_35  N34   C35  C36  C31     0.00   0.0  0
 CQE  CONST_36  N34   C33  C32  C31     0.00   0.0  0
 CQE  CONST_37  C33   C32  C31  C36     0.00   0.0  0
 CQE  CONST_38  C33   N34  C35  C36     0.00   0.0  0
 CQE  CONST_39  C35   C36  C31  C32     0.00   0.0  0
 CQE  CONST_40  C35   N34  C33  C32     0.00   0.0  0
 CQE  CONST_41  C25   C22  N21  C20   180.00   0.0  0
 CQE  CONST_42  C24   S23  C22  C25   180.00   0.0  0
 CQE  CONST_43  C15   C14  C13  F18   180.00   0.0  0
 CQE  CONST_44  C17   C12  C13  F18   180.00   0.0  0
 CQE  CONST_45  S9    C12  C13  C14   180.00   0.0  0
 CQE  CONST_46  F19   C16  C15  C14   180.00   0.0  0
 CQE  CONST_47  S9    C12  C17  C16   180.00   0.0  0
 CQE  CONST_48  C12   C17  C16  F19   180.00   0.0  0
 CQE  CONST_49  C1    C6   C5   N8    180.00   0.0  0
 CQE  CONST_50  C3    C4   C5   N8    180.00   0.0  0
 CQE  CONST_51  C4    C5   C6   F7    180.00   0.0  0
 CQE  CONST_52  C2    C1   C6   F7    180.00   0.0  0
 CQE  CONST_53  C20   C1   C6   F7      0.00   0.0  0
 CQE  CONST_54  N40   C35  C36  C31   180.00   0.0  0
 CQE  CONST_55  N40   C35  N34  C33   180.00   0.0  0
 CQE  CONST_56  H15   C15  C14  C13   180.00   0.0  0
 CQE  CONST_57  H17   C17  C12  C13   180.00   0.0  0
 CQE  CONST_58  H14   C14  C15  C16   180.00   0.0  0
 CQE  CONST_59  H3    C3   C4   C5    180.00   0.0  0
 CQE  CONST_60  H4    C4   C5   C6    180.00   0.0  0
 CQE  CONST_61  H2    C2   C1   C6    180.00   0.0  0
 CQE  CONST_62  H36   C36  C31  C24     0.00   0.0  0
 CQE  CONST_63  H32   C32  C31  C24     0.00   0.0  0
 CQE  CONST_64  H33   C33  C32  C31   180.00   0.0  0
 CQE  CONST_67  C41   N40  C35  C36   180.00   0.0  0
 CQE  CONST_68  C41   N40  C35  N34     0.00   0.0  0
 CQE  CONST_70  H40   N40  C35  C36     0.00   0.0  0
 CQE  CONST_71  O42   C41  N40  C35     0.00   0.0  0
 CQE  CONST_72  C43   C41  N40  C35   180.00   0.0  0
 CQE  Var_01    N28   C29  C30  C25   -54.98  30.0  1
 CQE  Var_02    N28   C27  C26  C25    55.40  30.0  1
 CQE  Var_03    C27   N28  C29  C30    54.39  30.0  1
 CQE  Var_04    C26   C27  N28  C29   -54.56  30.0  1
 CQE  Var_05    C38   C37  N28  C29  -149.54  30.0  3
 CQE  Var_06    C39   C38  C37  N28   107.47  30.0  1
 CQE  Var_07    O10   S9   C12  C13    34.09  30.0  2
 CQE  Var_08    C5    N8   S9   C12    58.53  30.0  3
 CQE  Var_09    H431  C43  C41  N40    -2.62  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
 CQE  chir_01  C25  C22  C30  C26  negativ
 CQE  chir_02  C37  N28  C38  C39  both

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
 CQE  plan-1  C1   0.020
 CQE  plan-1  C20  0.020
 CQE  plan-1  N21  0.020
 CQE  plan-1  C22  0.020
 CQE  plan-1  C25  0.020
 CQE  plan-1  S23  0.020
 CQE  plan-1  C24  0.020
 CQE  plan-1  C31  0.020
 CQE  plan-2  S9   0.020
 CQE  plan-2  N8   0.020
 CQE  plan-2  C5   0.020
 CQE  plan-2  H8   0.020
 CQE  plan-3  F18  0.020
 CQE  plan-3  C13  0.020
 CQE  plan-3  C14  0.020
 CQE  plan-3  C15  0.020
 CQE  plan-3  C16  0.020
 CQE  plan-3  F19  0.020
 CQE  plan-3  C17  0.020
 CQE  plan-3  C12  0.020
 CQE  plan-3  S9   0.020
 CQE  plan-3  H14  0.020
 CQE  plan-3  H15  0.020
 CQE  plan-3  H17  0.020
 CQE  plan-4  N8   0.020
 CQE  plan-4  C5   0.020
 CQE  plan-4  C6   0.020
 CQE  plan-4  F7   0.020
 CQE  plan-4  C4   0.020
 CQE  plan-4  C3   0.020
 CQE  plan-4  C2   0.020
 CQE  plan-4  C1   0.020
 CQE  plan-4  C20  0.020
 CQE  plan-4  H4   0.020
 CQE  plan-4  H3   0.020
 CQE  plan-4  H2   0.020
 CQE  plan-5  C35  0.020
 CQE  plan-5  N40  0.020
 CQE  plan-5  C41  0.020
 CQE  plan-5  O42  0.020
 CQE  plan-5  C43  0.020
 CQE  plan-5  H40  0.020
 CQE  plan-6  C24  0.020
 CQE  plan-6  C31  0.020
 CQE  plan-6  C36  0.020
 CQE  plan-6  C32  0.020
 CQE  plan-6  C33  0.020
 CQE  plan-6  N34  0.020
 CQE  plan-6  C35  0.020
 CQE  plan-6  N40  0.020
 CQE  plan-6  H36  0.020
 CQE  plan-6  H32  0.020
 CQE  plan-6  H33  0.020

