# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 16:49:23 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2
#
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
 KHQ  KHQ  1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one  ligand  71  40  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KHQ
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
 KHQ  C4   C  CR16  0  -0.390   -2.4096   2.1254  -1.4913
 KHQ  C14  C  CT    0   1.028   -9.3125  -2.7507   0.5918
 KHQ  C5   C  CR6   0   0.206   -2.5720   2.1256  -0.1024
 KHQ  C6   C  CH1   0  -0.098   -3.8854   2.5246   0.5297
 KHQ  C11  C  C     0   0.573   -8.3424  -0.4956  -0.0104
 KHQ  C8   C  CH2   0  -0.276   -4.9206   0.4258  -0.0012
 KHQ  C9   C  CH2   0  -0.325   -5.9937  -0.2678  -0.8207
 KHQ  C13  C  CH2   0  -0.833   -8.1030  -1.9925   0.1109
 KHQ  N2   N  N     0  -0.511   -0.1141   1.4962  -1.2520
 KHQ  C3   C  CR16  0  -0.024   -1.1717   1.8061  -2.0031
 KHQ  C1   C  CR6   0   0.591   -0.2688   1.4953   0.0628
 KHQ  C18  C  CH2   0  -0.313   -7.3927   1.6772  -0.5746
 KHQ  C19  C  CH2   0  -0.288   -6.2992   2.3506   0.2371
 KHQ  C20  C  CH3   0  -0.692   -3.9849   4.0505   0.4911
 KHQ  C21  C  CR16  0  -0.487   -1.4863   1.8040   0.6834
 KHQ  C23  C  CR5   0   0.655    2.0645   0.8028   0.4707
 KHQ  C25  C  CR56  0   0.340    3.7761   0.3168  -0.8029
 KHQ  C26  C  CR56  0   0.185    4.0909   0.1778   0.5593
 KHQ  C27  C  CR16  0  -0.449    5.3641  -0.2305   0.9390
 KHQ  C28  C  CR6   0   0.097    6.3130  -0.4965  -0.0472
 KHQ  C29  C  CR16  0  -0.372    5.9655  -0.3433  -1.4025
 KHQ  C30  C  CR16  0  -0.292    4.7017   0.0625  -1.8008
 KHQ  C31  C  CR5   0  -0.135    7.6578  -0.9378   0.3279
 KHQ  C32  C  CR15  0   0.013    8.7251  -1.2460  -0.4965
 KHQ  C35  C  CH1   0  -0.245   12.0669  -0.8552   0.1660
 KHQ  C36  C  CH2   0  -0.490   13.2490  -0.6844  -0.7367
 KHQ  C37  C  CH2   0  -0.483   12.1361   0.3201  -0.7572
 KHQ  C39  C  CR15  0  -0.102    8.1746  -1.1673   1.6206
 KHQ  F15  F  F     0  -0.308  -10.3597  -2.6416  -0.2332
 KHQ  F16  F  F     0  -0.313   -9.0299  -4.0624   0.6771
 KHQ  F17  F  F     0  -0.308   -9.7205  -2.3727   1.8082
 KHQ  N10  N  NT    0  -0.463   -7.3048   0.2341  -0.4573
 KHQ  N22  N  NH1   0  -0.776    0.8106   1.1715   0.8558
 KHQ  N24  N  NR15  0  -0.722    2.4634   0.7218  -0.8214
 KHQ  N33  N  NR5   0  -0.265    9.7434  -1.6239   0.2932
 KHQ  N38  N  N     0  -0.281    9.4283  -1.5760   1.5820
 KHQ  N40  N  N     0  -0.531    2.9993   0.4900   1.3337
 KHQ  N7   N  NT    0  -0.429   -4.9874   1.8685  -0.1613
 KHQ  O12  O  O     0  -0.491   -9.4215  -0.0055   0.2875
 KHQ  H1   H  HCR6  0   0.260   -3.2358   2.3550  -2.1494
 KHQ  H2   H  HCH1  0   0.223   -3.8553   2.2203   1.5907
 KHQ  H3   H  HCH2  0   0.208   -5.0273   0.1278   1.0559
 KHQ  H4   H  HCH2  0   0.257   -3.9510   0.0596  -0.3416
 KHQ  H5   H  HCH2  0   0.253   -5.8246  -0.0813  -1.8857
 KHQ  H6   H  HCH2  0   0.280   -5.9205  -1.3402  -0.6648
 KHQ  H7   H  HCH2  0   0.318   -7.2841  -2.1901   0.8073
 KHQ  H8   H  HCH2  0   0.321   -7.8037  -2.4152  -0.8512
 KHQ  H9   H  HCR6  0   0.266   -1.0083   1.7941  -3.0743
 KHQ  H10  H  HCH2  0   0.271   -8.3656   2.0181  -0.2330
 KHQ  H11  H  HCH2  0   0.247   -7.2881   1.9545  -1.6283
 KHQ  H12  H  HCH2  0   0.259   -6.3746   3.4213   0.0511
 KHQ  H13  H  HCH2  0   0.204   -6.4893   2.1890   1.3114
 KHQ  H14  H  HCH3  0   0.253   -3.0594   4.4889   0.8628
 KHQ  H15  H  HCH3  0   0.235   -4.1432   4.4065  -0.5282
 KHQ  H16  H  HCH3  0   0.248   -4.7928   4.4236   1.1192
 KHQ  H17  H  HCR6  0   0.276   -1.5719   1.7806   1.7633
 KHQ  H18  H  HCR6  0   0.241    5.6014  -0.3388   1.9899
 KHQ  H19  H  HCR6  0   0.240    6.7014  -0.5475  -2.1696
 KHQ  H20  H  HCR6  0   0.264    4.4574   0.1713  -2.8493
 KHQ  H21  H  HCR5  0   0.286    8.8271  -1.2328  -1.5697
 KHQ  H22  H  HCH2  0   0.259   11.0614  -2.1908  -1.1813
 KHQ  H23  H  HCH2  0   0.273   11.3823  -2.8783   0.4042
 KHQ  H24  H  HCH1  0   0.265   12.2305  -0.6550   1.2193
 KHQ  H25  H  HCH2  0   0.256   14.1927  -0.3999  -0.2905
 KHQ  H26  H  HCH2  0   0.248   13.3429  -1.3552  -1.5823
 KHQ  H27  H  HCH2  0   0.246   11.4778   0.3341  -1.6181
 KHQ  H28  H  HCH2  0   0.255   12.3179   1.2954  -0.3251
 KHQ  H29  H  HCR5  0   0.254    7.6770  -1.0555   2.5726
 KHQ  H30  H  HNH1  0   0.423    0.6721   1.1883   1.8546
 KHQ  H31  H  HNR5  0   0.426    1.8580   0.9270  -1.6058
 KHQ  C34  C  CH2   0  -0.312   11.0915  -1.9643  -0.1151

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
 KHQ  C20  C6   single    1.530  0.020  1.530
 KHQ  C18  C19  single    1.519  0.020  1.519
 KHQ  C18  N10  single    1.451  0.020  1.451
 KHQ  C19  N7   single    1.453  0.020  1.453
 KHQ  F17  C14  single    1.338  0.020  1.338
 KHQ  C13  C14  single    1.506  0.020  1.506
 KHQ  C13  C11  single    1.521  0.020  1.521
 KHQ  N7   C6   single    1.457  0.020  1.457
 KHQ  N7   C8   single    1.453  0.020  1.453
 KHQ  C6   C5   single    1.511  0.020  1.511
 KHQ  C14  F15  single    1.338  0.020  1.338
 KHQ  C14  F16  single    1.344  0.020  1.344
 KHQ  C4   C5   aromatic  1.398  0.020  1.398
 KHQ  C4   C3   aromatic  1.377  0.020  1.377
 KHQ  N10  C11  single    1.345  0.020  1.345
 KHQ  N10  C9   single    1.450  0.020  1.450
 KHQ  C11  O12  double    1.222  0.020  1.222
 KHQ  C5   C21  aromatic  1.378  0.020  1.378
 KHQ  C3   N2   aromatic  1.334  0.020  1.334
 KHQ  C9   C8   single    1.518  0.020  1.518
 KHQ  C21  C1   aromatic  1.401  0.020  1.401
 KHQ  N2   C1   aromatic  1.324  0.020  1.324
 KHQ  C1   N22  single    1.378  0.020  1.378
 KHQ  N22  C23  single    1.363  0.020  1.363
 KHQ  N40  C23  aromatic  1.310  0.020  1.310
 KHQ  N40  C26  aromatic  1.374  0.020  1.374
 KHQ  C23  N24  aromatic  1.355  0.020  1.355
 KHQ  C36  C37  single    1.499  0.020  1.499
 KHQ  C36  C35  single    1.497  0.020  1.497
 KHQ  C26  C27  aromatic  1.390  0.020  1.390
 KHQ  C26  C25  aromatic  1.405  0.020  1.405
 KHQ  C37  C35  single    1.496  0.020  1.496
 KHQ  N24  C25  aromatic  1.374  0.020  1.374
 KHQ  C27  C28  aromatic  1.394  0.020  1.394
 KHQ  C25  C30  aromatic  1.385  0.020  1.385
 KHQ  C35  C34  single    1.504  0.020  1.504
 KHQ  C32  C31  aromatic  1.383  0.020  1.383
 KHQ  C32  N33  aromatic  1.343  0.020  1.343
 KHQ  C28  C31  single    1.464  0.020  1.464
 KHQ  C28  C29  aromatic  1.408  0.020  1.408
 KHQ  C34  N33  single    1.449  0.020  1.449
 KHQ  C30  C29  aromatic  1.386  0.020  1.386
 KHQ  C31  C39  aromatic  1.411  0.020  1.411
 KHQ  N33  N38  aromatic  1.328  0.020  1.328
 KHQ  C39  N38  aromatic  1.319  0.020  1.319
 KHQ  C4   H1   single    0.930  0.020  1.080
 KHQ  C6   H2   single    0.970  0.020  1.090
 KHQ  C8   H3   single    0.970  0.020  1.090
 KHQ  C8   H4   single    0.970  0.020  1.090
 KHQ  C9   H5   single    0.970  0.020  1.090
 KHQ  C9   H6   single    0.970  0.020  1.090
 KHQ  C13  H7   single    0.970  0.020  1.090
 KHQ  C13  H8   single    0.970  0.020  1.090
 KHQ  C3   H9   single    0.930  0.020  1.080
 KHQ  C18  H10  single    0.970  0.020  1.090
 KHQ  C18  H11  single    0.970  0.020  1.090
 KHQ  C19  H12  single    0.970  0.020  1.090
 KHQ  C19  H13  single    0.970  0.020  1.090
 KHQ  C20  H14  single    0.970  0.020  1.090
 KHQ  C20  H15  single    0.970  0.020  1.090
 KHQ  C20  H16  single    0.970  0.020  1.090
 KHQ  C21  H17  single    0.930  0.020  1.080
 KHQ  C27  H18  single    0.930  0.020  1.080
 KHQ  C29  H19  single    0.930  0.020  1.080
 KHQ  C30  H20  single    0.930  0.020  1.080
 KHQ  C32  H21  single    0.930  0.020  1.080
 KHQ  C34  H22  single    0.970  0.020  1.090
 KHQ  C34  H23  single    0.970  0.020  1.090
 KHQ  C35  H24  single    0.970  0.020  1.090
 KHQ  C36  H25  single    0.970  0.020  1.090
 KHQ  C36  H26  single    0.970  0.020  1.090
 KHQ  C37  H27  single    0.970  0.020  1.090
 KHQ  C37  H28  single    0.970  0.020  1.090
 KHQ  C39  H29  single    0.930  0.020  1.080
 KHQ  N22  H30  single    0.860  0.020  1.020
 KHQ  N24  H31  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
 KHQ  H1   C4   C3   120.67  3.000
 KHQ  H1   C4   C5   121.06  3.000
 KHQ  C3   C4   C5   118.27  3.000
 KHQ  F17  C14  F16  106.39  3.000
 KHQ  F16  C14  F15  106.45  3.000
 KHQ  F17  C14  F15  107.40  3.000
 KHQ  F16  C14  C13  110.03  3.000
 KHQ  F15  C14  C13  112.99  3.000
 KHQ  F17  C14  C13  113.14  3.000
 KHQ  C21  C5   C6   120.52  3.000
 KHQ  C21  C5   C4   118.34  3.000
 KHQ  C6   C5   C4   121.09  3.000
 KHQ  H2   C6   N7   110.63  3.000
 KHQ  H2   C6   C20  107.51  3.000
 KHQ  N7   C6   C20  112.84  3.000
 KHQ  H2   C6   C5   107.78  3.000
 KHQ  N7   C6   C5   109.88  3.000
 KHQ  C20  C6   C5   108.02  3.000
 KHQ  O12  C11  N10  123.01  3.000
 KHQ  O12  C11  C13  120.95  3.000
 KHQ  N10  C11  C13  116.05  3.000
 KHQ  H4   C8   H3   107.11  3.000
 KHQ  H4   C8   N7   109.86  3.000
 KHQ  H3   C8   N7   111.67  3.000
 KHQ  H4   C8   C9   107.85  3.000
 KHQ  H3   C8   C9   108.99  3.000
 KHQ  N7   C8   C9   111.21  3.000
 KHQ  H6   C9   H5   107.31  3.000
 KHQ  H6   C9   N10  111.51  3.000
 KHQ  H5   C9   N10  108.95  3.000
 KHQ  H6   C9   C8   109.02  3.000
 KHQ  H5   C9   C8   109.77  3.000
 KHQ  N10  C9   C8   110.23  3.000
 KHQ  H8   C13  H7   106.61  3.000
 KHQ  H8   C13  C11  110.71  3.000
 KHQ  H7   C13  C11  110.28  3.000
 KHQ  H8   C13  C14  107.84  3.000
 KHQ  H7   C13  C14  107.89  3.000
 KHQ  C11  C13  C14  113.24  3.000
 KHQ  C1   N2   C3   117.83  3.000
 KHQ  H9   C3   N2   115.76  3.000
 KHQ  H9   C3   C4   120.37  3.000
 KHQ  N2   C3   C4   123.88  3.000
 KHQ  N22  C1   C21  118.53  3.000
 KHQ  N22  C1   N2   118.70  3.000
 KHQ  C21  C1   N2   122.77  3.000
 KHQ  H11  C18  H10  107.99  3.000
 KHQ  H11  C18  N10  108.91  3.000
 KHQ  H10  C18  N10  109.95  3.000
 KHQ  H11  C18  C19  109.47  3.000
 KHQ  H10  C18  C19  109.73  3.000
 KHQ  N10  C18  C19  110.74  3.000
 KHQ  H13  C19  H12  107.36  3.000
 KHQ  H13  C19  N7   111.96  3.000
 KHQ  H12  C19  N7   109.98  3.000
 KHQ  H13  C19  C18  109.36  3.000
 KHQ  H12  C19  C18  107.14  3.000
 KHQ  N7   C19  C18  110.87  3.000
 KHQ  H16  C20  H15  108.62  3.000
 KHQ  H16  C20  H14  107.19  3.000
 KHQ  H15  C20  H14  108.10  3.000
 KHQ  H16  C20  C6   112.05  3.000
 KHQ  H15  C20  C6   111.00  3.000
 KHQ  H14  C20  C6   109.73  3.000
 KHQ  H17  C21  C1   120.36  3.000
 KHQ  H17  C21  C5   120.73  3.000
 KHQ  C1   C21  C5   118.91  3.000
 KHQ  N40  C23  N24  113.83  3.000
 KHQ  N24  C23  N22  123.83  3.000
 KHQ  N40  C23  N22  122.35  3.000
 KHQ  N24  C25  C30  133.09  3.000
 KHQ  C30  C25  C26  122.06  3.000
 KHQ  N24  C25  C26  104.85  3.000
 KHQ  N40  C26  C27  129.82  3.000
 KHQ  C27  C26  C25  119.94  3.000
 KHQ  N40  C26  C25  110.24  3.000
 KHQ  H18  C27  C28  121.22  3.000
 KHQ  H18  C27  C26  119.68  3.000
 KHQ  C28  C27  C26  119.10  3.000
 KHQ  C31  C28  C29  120.41  3.000
 KHQ  C29  C28  C27  119.49  3.000
 KHQ  C31  C28  C27  120.09  3.000
 KHQ  H19  C29  C30  118.14  3.000
 KHQ  H19  C29  C28  119.60  3.000
 KHQ  C30  C29  C28  122.26  3.000
 KHQ  H20  C30  C29  120.92  3.000
 KHQ  H20  C30  C25  121.94  3.000
 KHQ  C29  C30  C25  117.14  3.000
 KHQ  C39  C31  C32  103.13  3.000
 KHQ  C39  C31  C28  128.33  3.000
 KHQ  C32  C31  C28  128.54  3.000
 KHQ  H21  C32  N33  121.14  3.000
 KHQ  H21  C32  C31  131.57  3.000
 KHQ  N33  C32  C31  107.29  3.000
 KHQ  H24  C35  C37  116.57  3.000
 KHQ  H24  C35  C36  116.45  3.000
 KHQ  C37  C35  C36   60.12  3.000
 KHQ  H24  C35  C34  114.56  3.000
 KHQ  C37  C35  C34  119.61  3.000
 KHQ  C36  C35  C34  118.92  3.000
 KHQ  H26  C36  H25  114.15  3.000
 KHQ  H26  C36  C37  117.94  3.000
 KHQ  H25  C36  C37  118.48  3.000
 KHQ  H26  C36  C35  117.94  3.000
 KHQ  H25  C36  C35  118.03  3.000
 KHQ  C37  C36  C35   59.91  3.000
 KHQ  H28  C37  H27  114.05  3.000
 KHQ  H28  C37  C36  118.28  3.000
 KHQ  H27  C37  C36  118.06  3.000
 KHQ  H28  C37  C35  117.99  3.000
 KHQ  H27  C37  C35  118.18  3.000
 KHQ  C36  C37  C35   59.97  3.000
 KHQ  H29  C39  N38  119.72  3.000
 KHQ  H29  C39  C31  128.46  3.000
 KHQ  N38  C39  C31  111.82  3.000
 KHQ  C18  N10  C9   112.26  3.000
 KHQ  C9   N10  C11  126.37  3.000
 KHQ  C18  N10  C11  121.32  3.000
 KHQ  H30  N22  C23  114.25  3.000
 KHQ  H30  N22  C1   117.29  3.000
 KHQ  C23  N22  C1   128.45  3.000
 KHQ  H31  N24  C25  129.93  3.000
 KHQ  H31  N24  C23  123.45  3.000
 KHQ  C25  N24  C23  106.62  3.000
 KHQ  N38  N33  C34  120.18  3.000
 KHQ  N38  N33  C32  112.38  3.000
 KHQ  C34  N33  C32  127.29  3.000
 KHQ  N33  N38  C39  105.38  3.000
 KHQ  C26  N40  C23  104.46  3.000
 KHQ  C19  N7   C8   109.91  3.000
 KHQ  C8   N7   C6   111.11  3.000
 KHQ  C19  N7   C6   113.79  3.000
 KHQ  H23  C34  H22  107.39  3.000
 KHQ  H23  C34  N33  108.11  3.000
 KHQ  H22  C34  N33  107.37  3.000
 KHQ  H23  C34  C35  110.87  3.000
 KHQ  H22  C34  C35  110.73  3.000
 KHQ  N33  C34  C35  112.18  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
 KHQ  CONST_01  C1   C21  C5   C4      0.00   0.0  0
 KHQ  CONST_02  C1   N2   C3   C4      0.00   0.0  0
 KHQ  CONST_03  N2   C3   C4   C5      0.00   0.0  0
 KHQ  CONST_04  N2   C1   C21  C5      0.00   0.0  0
 KHQ  CONST_05  C21  C5   C4   C3      0.00   0.0  0
 KHQ  CONST_06  C21  C1   N2   C3      0.00   0.0  0
 KHQ  CONST_07  C27  C26  N40  C23   180.00   0.0  0
 KHQ  CONST_08  C25  C26  N40  C23     0.00   0.0  0
 KHQ  CONST_09  C26  C25  N24  C23     0.00   0.0  0
 KHQ  CONST_10  C30  C25  N24  C23   180.00   0.0  0
 KHQ  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 KHQ  CONST_12  N40  C23  N24  C25     0.00   0.0  0
 KHQ  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 KHQ  CONST_14  N24  C23  N40  C26     0.00   0.0  0
 KHQ  CONST_15  C31  C28  C27  C26   180.00   0.0  0
 KHQ  CONST_16  C29  C28  C27  C26     0.00   0.0  0
 KHQ  CONST_17  C29  C30  C25  C26     0.00   0.0  0
 KHQ  CONST_18  N24  C25  C26  C27   180.00   0.0  0
 KHQ  CONST_19  C30  C25  C26  C27     0.00   0.0  0
 KHQ  CONST_20  C32  C31  C28  C27   180.00   0.0  0
 KHQ  CONST_21  C39  C31  C28  C27     0.00   0.0  0
 KHQ  CONST_22  C30  C29  C28  C27     0.00   0.0  0
 KHQ  CONST_23  N40  C26  C27  C28   180.00   0.0  0
 KHQ  CONST_24  N33  C32  C31  C28   180.00   0.0  0
 KHQ  CONST_25  N38  C39  C31  C28   180.00   0.0  0
 KHQ  CONST_26  C32  C31  C28  C29     0.00   0.0  0
 KHQ  CONST_27  C39  C31  C28  C29   180.00   0.0  0
 KHQ  CONST_28  N24  C25  C30  C29   180.00   0.0  0
 KHQ  CONST_29  N40  C26  C25  C30   180.00   0.0  0
 KHQ  CONST_30  C31  C28  C29  C30   180.00   0.0  0
 KHQ  CONST_31  N38  N33  C32  C31     0.00   0.0  0
 KHQ  CONST_32  N33  N38  C39  C31     0.00   0.0  0
 KHQ  CONST_33  N38  C39  C31  C32     0.00   0.0  0
 KHQ  CONST_34  C39  N38  N33  C32     0.00   0.0  0
 KHQ  CONST_35  N33  C32  C31  C39     0.00   0.0  0
 KHQ  CONST_36  N40  C26  C25  N24     0.00   0.0  0
 KHQ  CONST_37  N22  C1   C21  C5    180.00   0.0  0
 KHQ  CONST_38  C3   C4   C5   C6    180.00   0.0  0
 KHQ  CONST_39  C1   C21  C5   C6    180.00   0.0  0
 KHQ  CONST_40  N22  C1   N2   C3    180.00   0.0  0
 KHQ  CONST_41  N22  C23  N24  C25   180.00   0.0  0
 KHQ  CONST_42  N22  C23  N40  C26   180.00   0.0  0
 KHQ  CONST_43  C34  N33  C32  C31   180.00   0.0  0
 KHQ  CONST_44  C39  N38  N33  C34   180.00   0.0  0
 KHQ  CONST_45  H17  C21  C5   C4    180.00   0.0  0
 KHQ  CONST_46  H9   C3   C4   C5    180.00   0.0  0
 KHQ  CONST_47  H1   C4   C3   N2    180.00   0.0  0
 KHQ  CONST_48  H18  C27  C26  C25   180.00   0.0  0
 KHQ  CONST_49  H19  C29  C30  C25   180.00   0.0  0
 KHQ  CONST_50  H31  N24  C25  C26   180.00   0.0  0
 KHQ  CONST_51  H20  C30  C25  C26   180.00   0.0  0
 KHQ  CONST_52  H21  C32  C31  C28     0.00   0.0  0
 KHQ  CONST_53  H29  C39  C31  C28     0.00   0.0  0
 KHQ  CONST_54  C13  C11  N10  C9      0.00   0.0  0
 KHQ  CONST_55  O12  C11  N10  C9    180.00   0.0  0
 KHQ  CONST_56  C18  N10  C11  C13   180.00   0.0  0
 KHQ  CONST_57  O12  C11  N10  C18     0.00   0.0  0
 KHQ  Var_01    C18  C19  N7   C8    -57.70  30.0  1
 KHQ  Var_02    C18  N10  C9   C8     54.92  30.0  1
 KHQ  Var_03    C19  C18  N10  C9    -54.90  30.0  1
 KHQ  Var_04    C19  N7   C8   C9     58.21  30.0  1
 KHQ  Var_05    N7   C19  C18  N10    55.99  30.0  1
 KHQ  Var_06    N7   C8   C9   N10   -56.52  30.0  1
 KHQ  Var_07    C23  N22  C1   N2     -1.85  30.0  2
 KHQ  Var_08    N40  C23  N22  C1   -178.45  30.0  2
 KHQ  Var_09    C35  C34  N33  C32   102.99  30.0  2
 KHQ  Var_10    C37  C36  C35  C34   109.49  30.0  1
 KHQ  Var_11    N33  C34  C35  C36  -149.04  30.0  3
 KHQ  Var_12    H27  C37  C36  C35  -108.06  30.0  1
 KHQ  Var_13    N10  C11  C13  C14  -178.93  30.0  3
 KHQ  Var_14    F17  C14  C13  C11   -61.07  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
 KHQ  chir_01  C6   C20  N7   C5   negativ
 KHQ  chir_02  C35  C36  C37  C34  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
 KHQ  plan-1  C28  0.020
 KHQ  plan-1  C31  0.020
 KHQ  plan-1  C32  0.020
 KHQ  plan-1  C39  0.020
 KHQ  plan-1  N33  0.020
 KHQ  plan-1  N38  0.020
 KHQ  plan-1  H21  0.020
 KHQ  plan-1  H29  0.020
 KHQ  plan-1  C34  0.020
 KHQ  plan-2  C4   0.020
 KHQ  plan-2  C5   0.020
 KHQ  plan-2  C6   0.020
 KHQ  plan-2  N2   0.020
 KHQ  plan-2  C3   0.020
 KHQ  plan-2  C1   0.020
 KHQ  plan-2  C21  0.020
 KHQ  plan-2  N22  0.020
 KHQ  plan-2  H1   0.020
 KHQ  plan-2  H9   0.020
 KHQ  plan-2  H17  0.020
 KHQ  plan-3  C11  0.020
 KHQ  plan-3  C9   0.020
 KHQ  plan-3  C13  0.020
 KHQ  plan-3  C18  0.020
 KHQ  plan-3  N10  0.020
 KHQ  plan-3  O12  0.020
 KHQ  plan-4  C23  0.020
 KHQ  plan-4  C25  0.020
 KHQ  plan-4  C26  0.020
 KHQ  plan-4  C27  0.020
 KHQ  plan-4  C28  0.020
 KHQ  plan-4  C29  0.020
 KHQ  plan-4  C30  0.020
 KHQ  plan-4  C31  0.020
 KHQ  plan-4  N22  0.020
 KHQ  plan-4  N24  0.020
 KHQ  plan-4  N40  0.020
 KHQ  plan-4  H18  0.020
 KHQ  plan-4  H19  0.020
 KHQ  plan-4  H20  0.020
 KHQ  plan-4  H31  0.020

