# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 02:32:11 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C
#
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
 KHY  KHY  (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol  ligand  71  43  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KHY
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
 KHY  C10   C   CR66  0   0.176  -0.2769  -0.6587  -0.3010
 KHY  C13   C   CR6   0   0.039  -2.7124  -0.7961  -0.3161
 KHY  C17   C   CH2   0  -0.459  -6.7168  -0.2241   1.7817
 KHY  C20   C   CH2   0  -0.326  -4.8413   1.3579   0.2511
 KHY  C21   C   CT    0   1.042  -8.6314   0.6578   0.4011
 KHY  C28   C   CR15  0  -0.238   3.4140  -3.1512  -0.2324
 KHY  C01   C   CH3   0  -0.416  -3.7333  -0.4567  -3.8054
 KHY  C03   C   CR6   0   0.471  -2.6118  -0.6448  -1.7371
 KHY  C05   C   CR66  0   0.175  -0.3342  -0.5268  -1.7057
 KHY  C06   C   CR16  0  -0.280   0.8744  -0.4073  -2.4190
 KHY  C07   C   CR16  0  -0.270   2.0774  -0.4164  -1.7664
 KHY  C08   C   CR6   0   0.043   2.1402  -0.5473  -0.3649
 KHY  C09   C   CR16  0  -0.365   0.9722  -0.6694   0.3474
 KHY  C11   C   CR6   0  -0.033  -1.5291  -0.7859   0.3628
 KHY  C14   C   CH2   0  -0.378  -4.0369  -0.9335   0.3871
 KHY  C16   C   CH2   0  -0.330  -5.2805   0.0751   2.2134
 KHY  C18   C   CH1   0  -0.484  -7.2230   0.9067   0.8808
 KHY  C19   C   CH2   0  -0.460  -6.2570   1.1398  -0.2859
 KHY  C25   C   CT    0   0.089   3.4786  -0.6194   0.3729
 KHY  C27   C   CR5   0   0.313   3.9294  -2.0492   0.3865
 KHY  C30   C   CR5   0   0.423   5.1368  -3.8328   0.8256
 KHY  C31   C   CH3   0  -0.765   6.1999  -4.6957   1.4040
 KHY  C34   C   CR6   0   0.176   4.5026   0.2761  -0.3342
 KHY  C35   C   CR16  0  -0.350   5.3806  -0.2182  -1.2855
 KHY  C36   C   CR16  0  -0.061   6.2682   0.6498  -1.9098
 KHY  C38   C   CR6   0  -0.009   5.4770   2.4122  -0.7374
 KHY  C39   C   CR16  0  -0.360   4.5577   1.6395  -0.0549
 KHY  C40   C   CT    0   1.056   5.6041   3.8931  -0.4998
 KHY  F22   F   F     0  -0.316  -9.4946   0.4959   1.4176
 KHY  F23   F   F     0  -0.316  -9.1046   1.6747  -0.3384
 KHY  F24   F   F     0  -0.316  -8.7343  -0.4442  -0.3608
 KHY  F41   F   F     0  -0.309   5.3924   4.5815  -1.6260
 KHY  F42   F   F     0  -0.299   4.7360   4.3403   0.4102
 KHY  F43   F   F     0  -0.309   6.8303   4.2107  -0.0729
 KHY  N04   N   N     0  -0.500  -1.5001  -0.5166  -2.3910
 KHY  N15   N   NT    0  -0.390  -4.3657   0.2861   1.1079
 KHY  N29   N   N     0  -0.461   4.1698  -4.2502   0.0438
 KHY  N32   N   NR5   0  -0.472   5.0441  -2.5003   1.0581
 KHY  N37   N   N     0  -0.416   6.3215   1.9430  -1.6445
 KHY  O02   O   O2    0  -0.460  -3.7663  -0.6350  -2.3948
 KHY  O26   O   OH1   0  -0.649   3.3424  -0.2335   1.7199
 KHY  CL12  CL  CL    0  -0.095  -1.5371  -0.9548   2.0786
 KHY  H171  H   HCH2  0   0.241  -6.7507  -1.1822   1.2546
 KHY  H172  H   HCH2  0   0.255  -7.3433  -0.3236   2.6700
 KHY  H202  H   HCH2  0   0.250  -4.1455   1.4982  -0.5782
 KHY  H201  H   HCH2  0   0.237  -4.8199   2.2868   0.8313
 KHY  H281  H   HCR5  0   0.254   2.5428  -3.2036  -0.8673
 KHY  H011  H   HCH3  0   0.250  -4.7702  -0.4761  -4.1290
 KHY  H013  H   HCH3  0   0.234  -3.2843   0.4991  -4.0762
 KHY  H012  H   HCH3  0   0.234  -3.1816  -1.2573  -4.2984
 KHY  H061  H   HCR6  0   0.268   0.8317  -0.3095  -3.4958
 KHY  H071  H   HCR6  0   0.271   2.9837  -0.3248  -2.3498
 KHY  H091  H   HCR6  0   0.265   1.0035  -0.7944   1.4207
 KHY  H142  H   HCH2  0   0.250  -4.8062  -1.2460  -0.3254
 KHY  H141  H   HCH2  0   0.262  -3.9572  -1.7451   1.1139
 KHY  H162  H   HCH2  0   0.236  -5.2744   0.9802   2.8301
 KHY  H161  H   HCH2  0   0.247  -4.8996  -0.7340   2.8395
 KHY  H181  H   HCH1  0   0.276  -7.2646   1.8250   1.4804
 KHY  H191  H   HCH2  0   0.255  -6.5515   2.0165  -0.8652
 KHY  H192  H   HCH2  0   0.239  -6.2688   0.2864  -0.9684
 KHY  H313  H   HCH3  0   0.259   7.1978  -4.3885   1.0869
 KHY  H311  H   HCH3  0   0.260   6.1846  -4.6858   2.4949
 KHY  H312  H   HCH3  0   0.269   6.0435  -5.7197   1.0738
 KHY  H331  H   HCH3  0   0.264   5.4782  -1.5797   2.8991
 KHY  H332  H   HCH3  0   0.268   6.8587  -2.2743   2.0426
 KHY  H333  H   HCH3  0   0.260   6.1541  -0.7716   1.4772
 KHY  H351  H   HCR6  0   0.293   5.3884  -1.2666  -1.5523
 KHY  H361  H   HCR6  0   0.283   6.9622   0.2741  -2.6520
 KHY  H391  H   HCR6  0   0.275   3.9011   2.0946   0.6728
 KHY  H261  H   HOH1  0   0.464   2.8486   0.5928   1.7819
 KHY  C33   C   CH3   0  -0.529   5.9234  -1.7368   1.9192

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
 KHY  C01  O02   single    1.422  0.020  1.422
 KHY  F42  C40   single    1.335  0.020  1.335
 KHY  O02  C03   single    1.329  0.020  1.329
 KHY  N04  C03   aromatic  1.296  0.020  1.296
 KHY  N04  C05   aromatic  1.352  0.020  1.352
 KHY  C06  C05   aromatic  1.408  0.020  1.408
 KHY  C06  C07   aromatic  1.369  0.020  1.369
 KHY  N37  C36   aromatic  1.321  0.020  1.321
 KHY  N37  C38   aromatic  1.325  0.020  1.325
 KHY  C36  C35   aromatic  1.390  0.020  1.390
 KHY  F41  C40   single    1.337  0.020  1.337
 KHY  C03  C13   aromatic  1.433  0.020  1.433
 KHY  C40  C38   single    1.505  0.020  1.505
 KHY  C40  F43   single    1.337  0.020  1.337
 KHY  C05  C10   aromatic  1.412  0.020  1.412
 KHY  C07  C08   aromatic  1.409  0.020  1.409
 KHY  C38  C39   aromatic  1.381  0.020  1.381
 KHY  C35  C34   aromatic  1.386  0.020  1.386
 KHY  C20  C19   single    1.530  0.020  1.530
 KHY  C20  N15   single    1.452  0.020  1.452
 KHY  F23  C21   single    1.343  0.020  1.343
 KHY  C39  C34   aromatic  1.393  0.020  1.393
 KHY  C19  C18   single    1.533  0.020  1.533
 KHY  C34  C25   single    1.533  0.020  1.533
 KHY  C13  C14   single    1.506  0.020  1.506
 KHY  C13  C11   aromatic  1.364  0.020  1.364
 KHY  F24  C21   single    1.344  0.020  1.344
 KHY  C10  C11   aromatic  1.423  0.020  1.423
 KHY  C10  C09   aromatic  1.407  0.020  1.407
 KHY  C08  C09   aromatic  1.373  0.020  1.373
 KHY  C08  C25   single    1.530  0.020  1.530
 KHY  C21  C18   single    1.509  0.020  1.509
 KHY  C21  F22   single    1.343  0.020  1.343
 KHY  C14  N15   single    1.454  0.020  1.454
 KHY  C11  CL12  single    1.724  0.020  1.724
 KHY  N15  C16   single    1.450  0.020  1.450
 KHY  C25  C27   single    1.499  0.020  1.499
 KHY  C25  O26   single    1.408  0.020  1.408
 KHY  C18  C17   single    1.532  0.020  1.532
 KHY  C28  C27   aromatic  1.365  0.020  1.365
 KHY  C28  N29   aromatic  1.362  0.020  1.362
 KHY  C27  N32   aromatic  1.377  0.020  1.377
 KHY  C16  C17   single    1.529  0.020  1.529
 KHY  N29  C30   aromatic  1.312  0.020  1.312
 KHY  N32  C30   aromatic  1.356  0.020  1.356
 KHY  N32  C33   single    1.448  0.020  1.448
 KHY  C30  C31   single    1.486  0.020  1.486
 KHY  C17  H171  single    0.970  0.020  1.090
 KHY  C17  H172  single    0.970  0.020  1.090
 KHY  C20  H202  single    0.970  0.020  1.090
 KHY  C20  H201  single    0.970  0.020  1.090
 KHY  C28  H281  single    0.930  0.020  1.080
 KHY  C01  H011  single    0.970  0.020  1.090
 KHY  C01  H013  single    0.970  0.020  1.090
 KHY  C01  H012  single    0.970  0.020  1.090
 KHY  C06  H061  single    0.930  0.020  1.080
 KHY  C07  H071  single    0.930  0.020  1.080
 KHY  C09  H091  single    0.930  0.020  1.080
 KHY  C14  H142  single    0.970  0.020  1.090
 KHY  C14  H141  single    0.970  0.020  1.090
 KHY  C16  H162  single    0.970  0.020  1.090
 KHY  C16  H161  single    0.970  0.020  1.090
 KHY  C18  H181  single    0.970  0.020  1.090
 KHY  C19  H191  single    0.970  0.020  1.090
 KHY  C19  H192  single    0.970  0.020  1.090
 KHY  C31  H313  single    0.970  0.020  1.090
 KHY  C31  H311  single    0.970  0.020  1.090
 KHY  C31  H312  single    0.970  0.020  1.090
 KHY  C33  H331  single    0.970  0.020  1.090
 KHY  C33  H332  single    0.970  0.020  1.090
 KHY  C33  H333  single    0.970  0.020  1.090
 KHY  C35  H351  single    0.930  0.020  1.080
 KHY  C36  H361  single    0.930  0.020  1.080
 KHY  C39  H391  single    0.930  0.020  1.080
 KHY  O26  H261  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
 KHY  C11   C10  C09   124.43  3.000
 KHY  C09   C10  C05   119.67  3.000
 KHY  C11   C10  C05   115.90  3.000
 KHY  C14   C13  C11   122.08  3.000
 KHY  C11   C13  C03   115.59  3.000
 KHY  C14   C13  C03   122.32  3.000
 KHY  H172  C17  H171  107.13  3.000
 KHY  H172  C17  C18   110.87  3.000
 KHY  H171  C17  C18   110.66  3.000
 KHY  H172  C17  C16   109.10  3.000
 KHY  H171  C17  C16   109.66  3.000
 KHY  C18   C17  C16   109.39  3.000
 KHY  H201  C20  H202  106.32  3.000
 KHY  H201  C20  N15   107.87  3.000
 KHY  H202  C20  N15   109.53  3.000
 KHY  H201  C20  C19   108.96  3.000
 KHY  H202  C20  C19   109.97  3.000
 KHY  N15   C20  C19   113.89  3.000
 KHY  F24   C21  F23   106.37  3.000
 KHY  F24   C21  F22   106.33  3.000
 KHY  F23   C21  F22   106.34  3.000
 KHY  F22   C21  C18   112.28  3.000
 KHY  F24   C21  C18   112.78  3.000
 KHY  F23   C21  C18   112.27  3.000
 KHY  H281  C28  N29   121.87  3.000
 KHY  H281  C28  C27   127.64  3.000
 KHY  N29   C28  C27   110.48  3.000
 KHY  H012  C01  H013  108.85  3.000
 KHY  H012  C01  H011  109.58  3.000
 KHY  H013  C01  H011  109.56  3.000
 KHY  H012  C01  O02   111.60  3.000
 KHY  H013  C01  O02   111.46  3.000
 KHY  H011  C01  O02   105.73  3.000
 KHY  O02   C03  N04   119.66  3.000
 KHY  N04   C03  C13   124.83  3.000
 KHY  O02   C03  C13   115.51  3.000
 KHY  N04   C05  C06   118.84  3.000
 KHY  C06   C05  C10   118.49  3.000
 KHY  N04   C05  C10   122.67  3.000
 KHY  H061  C06  C07   120.65  3.000
 KHY  H061  C06  C05   118.54  3.000
 KHY  C07   C06  C05   120.81  3.000
 KHY  H071  C07  C08   120.47  3.000
 KHY  H071  C07  C06   118.60  3.000
 KHY  C08   C07  C06   120.93  3.000
 KHY  C25   C08  C09   119.32  3.000
 KHY  C25   C08  C07   121.53  3.000
 KHY  C09   C08  C07   119.09  3.000
 KHY  H091  C09  C08   120.04  3.000
 KHY  H091  C09  C10   118.94  3.000
 KHY  C08   C09  C10   121.01  3.000
 KHY  CL12  C11  C13   119.37  3.000
 KHY  CL12  C11  C10   118.50  3.000
 KHY  C13   C11  C10   122.13  3.000
 KHY  H141  C14  H142  105.80  3.000
 KHY  H141  C14  N15   108.05  3.000
 KHY  H142  C14  N15   113.78  3.000
 KHY  H141  C14  C13   108.32  3.000
 KHY  H142  C14  C13   109.90  3.000
 KHY  N15   C14  C13   110.72  3.000
 KHY  H161  C16  H162  106.72  3.000
 KHY  H161  C16  N15   108.96  3.000
 KHY  H162  C16  N15   107.78  3.000
 KHY  H161  C16  C17   110.15  3.000
 KHY  H162  C16  C17   109.02  3.000
 KHY  N15   C16  C17   113.94  3.000
 KHY  H181  C18  C19   108.21  3.000
 KHY  H181  C18  C21   106.05  3.000
 KHY  C19   C18  C21   111.81  3.000
 KHY  H181  C18  C17   107.99  3.000
 KHY  C21   C18  C17   111.95  3.000
 KHY  C19   C18  C17   110.59  3.000
 KHY  H192  C19  H191  107.04  3.000
 KHY  H192  C19  C18   110.48  3.000
 KHY  H191  C19  C18   110.87  3.000
 KHY  H192  C19  C20   109.91  3.000
 KHY  H191  C19  C20   108.75  3.000
 KHY  C18   C19  C20   109.74  3.000
 KHY  O26   C25  C34   110.24  3.000
 KHY  O26   C25  C27   106.37  3.000
 KHY  C34   C25  C27   111.12  3.000
 KHY  O26   C25  C08   111.34  3.000
 KHY  C27   C25  C08   108.20  3.000
 KHY  C34   C25  C08   109.53  3.000
 KHY  N32   C27  C25   124.06  3.000
 KHY  N32   C27  C28   105.21  3.000
 KHY  C25   C27  C28   130.72  3.000
 KHY  N32   C30  N29   111.38  3.000
 KHY  N32   C30  C31   123.55  3.000
 KHY  N29   C30  C31   125.06  3.000
 KHY  H312  C31  H311  108.07  3.000
 KHY  H312  C31  H313  107.96  3.000
 KHY  H311  C31  H313  107.51  3.000
 KHY  H312  C31  C30   109.01  3.000
 KHY  H311  C31  C30   111.95  3.000
 KHY  H313  C31  C30   112.18  3.000
 KHY  C39   C34  C35   117.51  3.000
 KHY  C39   C34  C25   120.37  3.000
 KHY  C35   C34  C25   122.11  3.000
 KHY  H351  C35  C36   119.34  3.000
 KHY  H351  C35  C34   121.30  3.000
 KHY  C36   C35  C34   119.36  3.000
 KHY  H361  C36  N37   116.82  3.000
 KHY  H361  C36  C35   120.02  3.000
 KHY  N37   C36  C35   123.16  3.000
 KHY  N37   C38  C40   113.74  3.000
 KHY  C40   C38  C39   121.91  3.000
 KHY  N37   C38  C39   124.35  3.000
 KHY  H391  C39  C38   120.10  3.000
 KHY  H391  C39  C34   121.56  3.000
 KHY  C38   C39  C34   118.35  3.000
 KHY  F43   C40  F42   107.41  3.000
 KHY  F43   C40  F41   106.98  3.000
 KHY  F42   C40  F41   107.39  3.000
 KHY  F43   C40  C38   111.20  3.000
 KHY  F41   C40  C38   111.12  3.000
 KHY  F42   C40  C38   112.48  3.000
 KHY  C05   N04  C03   118.88  3.000
 KHY  C16   N15  C14   113.47  3.000
 KHY  C16   N15  C20   110.52  3.000
 KHY  C14   N15  C20   113.61  3.000
 KHY  C30   N29  C28   105.85  3.000
 KHY  C33   N32  C30   125.35  3.000
 KHY  C33   N32  C27   127.49  3.000
 KHY  C30   N32  C27   107.07  3.000
 KHY  C38   N37  C36   117.28  3.000
 KHY  C03   O02  C01   118.14  3.000
 KHY  H261  O26  C25   110.23  3.000
 KHY  H333  C33  H332  107.64  3.000
 KHY  H333  C33  H331  108.97  3.000
 KHY  H332  C33  H331  108.77  3.000
 KHY  H333  C33  N32   110.81  3.000
 KHY  H332  C33  N32   109.24  3.000
 KHY  H331  C33  N32   111.30  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
 KHY  CONST_01  C03   N04  C05  C10     0.00   0.0  0
 KHY  CONST_02  C07   C06  C05  C10     0.00   0.0  0
 KHY  CONST_03  C03   C13  C11  C10     0.00   0.0  0
 KHY  CONST_04  C07   C08  C09  C10     0.00   0.0  0
 KHY  CONST_05  C05   N04  C03  C13     0.00   0.0  0
 KHY  CONST_06  C05   C10  C11  C13     0.00   0.0  0
 KHY  CONST_07  C09   C10  C11  C13   180.00   0.0  0
 KHY  CONST_08  C30   N32  C27  C28     0.00   0.0  0
 KHY  CONST_09  N32   C30  N29  C28     0.00   0.0  0
 KHY  CONST_10  C06   C05  N04  C03   180.00   0.0  0
 KHY  CONST_11  C08   C07  C06  C05     0.00   0.0  0
 KHY  CONST_12  C08   C09  C10  C05     0.00   0.0  0
 KHY  CONST_13  C11   C10  C05  C06   180.00   0.0  0
 KHY  CONST_14  C09   C10  C05  C06     0.00   0.0  0
 KHY  CONST_15  C09   C08  C07  C06     0.00   0.0  0
 KHY  CONST_16  N04   C05  C06  C07   180.00   0.0  0
 KHY  CONST_17  C11   C10  C09  C08   180.00   0.0  0
 KHY  CONST_18  N04   C05  C10  C09   180.00   0.0  0
 KHY  CONST_19  N04   C03  C13  C11     0.00   0.0  0
 KHY  CONST_20  N04   C05  C10  C11     0.00   0.0  0
 KHY  CONST_21  C30   N29  C28  C27     0.00   0.0  0
 KHY  CONST_22  N29   C30  N32  C27     0.00   0.0  0
 KHY  CONST_23  N37   C36  C35  C34     0.00   0.0  0
 KHY  CONST_24  N37   C38  C39  C34     0.00   0.0  0
 KHY  CONST_25  C38   N37  C36  C35     0.00   0.0  0
 KHY  CONST_26  C38   C39  C34  C35     0.00   0.0  0
 KHY  CONST_27  C39   C38  N37  C36     0.00   0.0  0
 KHY  CONST_28  C39   C34  C35  C36     0.00   0.0  0
 KHY  CONST_29  N32   C27  C28  N29     0.00   0.0  0
 KHY  CONST_30  C14   C13  C11  C10   180.00   0.0  0
 KHY  CONST_31  C25   C08  C09  C10   180.00   0.0  0
 KHY  CONST_32  C33   N32  C27  C28   180.00   0.0  0
 KHY  CONST_33  C31   C30  N29  C28   180.00   0.0  0
 KHY  CONST_34  CL12  C11  C13  C03   180.00   0.0  0
 KHY  CONST_35  O02   C03  N04  C05   180.00   0.0  0
 KHY  CONST_36  CL12  C11  C10  C05   180.00   0.0  0
 KHY  CONST_37  C25   C08  C07  C06   180.00   0.0  0
 KHY  CONST_38  CL12  C11  C10  C09     0.00   0.0  0
 KHY  CONST_39  O02   C03  C13  C11   180.00   0.0  0
 KHY  CONST_40  N04   C03  C13  C14   180.00   0.0  0
 KHY  CONST_41  C36   C35  C34  C25   180.00   0.0  0
 KHY  CONST_42  C38   C39  C34  C25   180.00   0.0  0
 KHY  CONST_43  N29   C28  C27  C25   180.00   0.0  0
 KHY  CONST_44  C30   N32  C27  C25   180.00   0.0  0
 KHY  CONST_45  C31   C30  N32  C27   180.00   0.0  0
 KHY  CONST_46  N29   C30  N32  C33   180.00   0.0  0
 KHY  CONST_47  C40   C38  C39  C34   180.00   0.0  0
 KHY  CONST_48  C40   C38  N37  C36   180.00   0.0  0
 KHY  CONST_49  H061  C06  C05  C10   180.00   0.0  0
 KHY  CONST_50  H071  C07  C06  C05   180.00   0.0  0
 KHY  CONST_51  H091  C09  C10  C05   180.00   0.0  0
 KHY  CONST_52  H281  C28  N29  C30   180.00   0.0  0
 KHY  CONST_53  H361  C36  C35  C34   180.00   0.0  0
 KHY  CONST_54  H391  C39  C34  C35   180.00   0.0  0
 KHY  CONST_55  H351  C35  C34  C39   180.00   0.0  0
 KHY  Var_01    C20   N15  C16  C17    56.54  30.0  1
 KHY  Var_02    C19   C20  N15  C16   -55.99  30.0  1
 KHY  Var_03    N15   C20  C19  C18    55.15  30.0  1
 KHY  Var_04    N15   C16  C17  C18   -56.01  30.0  1
 KHY  Var_05    N15   C14  C13  C03  -106.90  30.0  2
 KHY  Var_06    N04   C03  O02  C01    -1.17  30.0  2
 KHY  Var_07    F42   C40  C38  C39    -0.63  30.0  3
 KHY  Var_08    H331  C33  N32  C27    77.47  30.0  2
 KHY  Var_09    H313  C31  C30  N29   119.54  30.0  2
 KHY  Var_10    H011  C01  O02  C03  -179.72  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
 KHY  chir_01  C18  C19  C21  C17  negativ
 KHY  chir_02  C25  C08  C27  C34  negativ

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
 KHY  plan-1  C28   0.020
 KHY  plan-1  C25   0.020
 KHY  plan-1  C27   0.020
 KHY  plan-1  C30   0.020
 KHY  plan-1  C31   0.020
 KHY  plan-1  N29   0.020
 KHY  plan-1  N32   0.020
 KHY  plan-1  H281  0.020
 KHY  plan-1  C33   0.020
 KHY  plan-2  C25   0.020
 KHY  plan-2  C34   0.020
 KHY  plan-2  C35   0.020
 KHY  plan-2  C36   0.020
 KHY  plan-2  C38   0.020
 KHY  plan-2  C39   0.020
 KHY  plan-2  C40   0.020
 KHY  plan-2  N37   0.020
 KHY  plan-2  H351  0.020
 KHY  plan-2  H361  0.020
 KHY  plan-2  H391  0.020
 KHY  plan-3  C10   0.020
 KHY  plan-3  C13   0.020
 KHY  plan-3  C03   0.020
 KHY  plan-3  C05   0.020
 KHY  plan-3  C06   0.020
 KHY  plan-3  C07   0.020
 KHY  plan-3  C08   0.020
 KHY  plan-3  C09   0.020
 KHY  plan-3  C11   0.020
 KHY  plan-3  C14   0.020
 KHY  plan-3  C25   0.020
 KHY  plan-3  N04   0.020
 KHY  plan-3  O02   0.020
 KHY  plan-3  CL12  0.020
 KHY  plan-3  H061  0.020
 KHY  plan-3  H071  0.020
 KHY  plan-3  H091  0.020

