# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:46:04 2021
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N
#
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
 KGZ  KGZ  1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide  ligand  70  37  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KGZ
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
 KGZ  C4   C  CR15  0   0.092  39.9460  22.6006  244.9936
 KGZ  C14  C  CH2   0  -0.316  40.1011  21.5367  238.7563
 KGZ  C5   C  CR5   0  -0.377  40.3870  23.2201  246.1456
 KGZ  C6   C  C     0   0.495  39.6325  23.7029  247.3053
 KGZ  C11  C  CH2   0  -0.463  45.8058  25.5060  247.8070
 KGZ  C7   C  CR5   0   0.563  41.7948  23.2878  245.9727
 KGZ  C8   C  C     0   0.580  44.0068  23.9815  246.7986
 KGZ  C9   C  CH1   0  -0.444  44.6249  24.5905  248.0050
 KGZ  C10  C  CH2   0  -0.463  46.0190  24.1526  248.3747
 KGZ  C12  C  CH2   0  -0.480  39.7494  21.2198  242.4721
 KGZ  C13  C  CH2   0  -0.293  39.7927  20.7625  241.0211
 KGZ  N2   N  NR5   0  -0.306  41.0233  22.3459  244.2512
 KGZ  C3   C  CT    0   0.005  41.1143  21.7289  242.9345
 KGZ  N3   N  NH2   0  -0.819  38.3006  23.5689  247.2665
 KGZ  C1   C  CSP   0   0.136  41.7960  19.6515  244.0897
 KGZ  C2   C  CH2   0  -0.556  42.1406  20.5822  243.0294
 KGZ  O1   O  O     0  -0.505  40.2157  24.2059  248.2673
 KGZ  N4   N  NH1   0  -0.750  42.6562  23.8310  246.9014
 KGZ  O2   O  O     0  -0.459  44.6482  23.6511  245.8198
 KGZ  N5   N  N     0  -0.299  42.1639  22.7605  244.8288
 KGZ  N6   N  NT    0  -0.415  40.2291  21.8444  240.1643
 KGZ  C15  C  CR6   0   0.059  38.6655  21.4082  238.3194
 KGZ  C16  C  CR16  0  -0.264  37.6891  22.2827  238.7886
 KGZ  C17  C  CR16  0  -0.311  36.3767  22.1847  238.3540
 KGZ  C18  C  CR6   0   0.089  35.9897  21.2181  237.4210
 KGZ  C19  C  C     0   0.061  34.5999  21.1241  236.9217
 KGZ  C20  C  C1    0  -0.285  34.3587  20.8289  235.6389
 KGZ  C21  C  CH2   0  -0.464  32.9949  20.6404  235.0508
 KGZ  C22  C  CH2   0  -0.445  31.9138  20.5174  236.1164
 KGZ  C23  C  CH2   0  -0.441  32.1290  21.5554  237.2083
 KGZ  C24  C  CH2   0  -0.496  33.4721  21.3462  237.8978
 KGZ  C25  C  CR16  0  -0.302  36.9724  20.3355  236.9676
 KGZ  C26  C  CR16  0  -0.295  38.2839  20.4297  237.4087
 KGZ  C27  C  CH2   0  -0.355  41.5631  22.2814  240.5055
 KGZ  C28  C  CH1   0   0.252  41.6358  22.7726  241.9347
 KGZ  F1   F  F     0  -0.365  40.8475  23.9068  242.0701
 KGZ  H1   H  HCR5  0   0.315  38.9513  22.3309  244.6820
 KGZ  H2   H  HCH2  0   0.217  40.6503  20.6231  238.4740
 KGZ  H3   H  HCH2  0   0.258  40.5663  22.3532  238.1948
 KGZ  H5   H  HCH2  0   0.260  46.1242  25.6906  246.7894
 KGZ  H6   H  HCH1  0   0.282  43.9584  24.8288  248.8256
 KGZ  H7   H  HCH2  0   0.260  46.4837  23.4034  247.7474
 KGZ  H8   H  HCH2  0   0.265  46.2334  24.0594  249.4307
 KGZ  H9   H  HCH2  0   0.273  39.0068  22.0156  242.5490
 KGZ  H10  H  HCH2  0   0.275  39.4085  20.3979  243.1060
 KGZ  H11  H  HCH2  0   0.268  38.7863  20.4569  240.7344
 KGZ  H12  H  HCH2  0   0.214  40.4307  19.8684  240.9121
 KGZ  H13  H  HNH2  0   0.409  37.7410  23.8969  248.0367
 KGZ  H14  H  HNH2  0   0.412  37.8104  23.1887  246.4761
 KGZ  H15  H  HCH2  0   0.332  42.1978  20.0275  242.0929
 KGZ  H16  H  HCH2  0   0.341  43.1382  20.9739  243.2336
 KGZ  H17  H  HNH1  0   0.422  42.1869  24.1591  247.7368
 KGZ  H19  H  HCR6  0   0.246  37.9584  23.0444  239.5102
 KGZ  H20  H  HCR6  0   0.247  35.6528  22.8917  238.7392
 KGZ  H21  H  H     0   0.234  35.1960  20.7206  234.9558
 KGZ  H22  H  HCH2  0   0.233  32.7738  21.4791  234.3799
 KGZ  H23  H  HCH2  0   0.239  33.0008  19.7546  234.4089
 KGZ  H24  H  HCH2  0   0.232  30.9258  20.6260  235.6647
 KGZ  H25  H  HCH2  0   0.218  31.9475  19.5170  236.5595
 KGZ  H26  H  HCH2  0   0.220  32.0988  22.5569  236.7672
 KGZ  H27  H  HCH2  0   0.233  31.3260  21.5137  237.9467
 KGZ  H28  H  HCH2  0   0.244  33.6851  22.2046  238.5393
 KGZ  H29  H  HCH2  0   0.239  33.4181  20.4866  238.5760
 KGZ  H30  H  HCR6  0   0.246  36.7041  19.5457  236.2768
 KGZ  H31  H  HCR6  0   0.247  39.0184  19.7204  237.0444
 KGZ  H32  H  HCH2  0   0.221  42.3242  21.4945  240.3654
 KGZ  H33  H  HCH2  0   0.275  41.8576  23.1020  239.8466
 KGZ  H34  H  HCH1  0   0.249  42.6640  23.0491  242.1813
 KGZ  H4   H  HCH2  0   0.265  45.8699  26.3616  248.4658
 KGZ  N1   N  NS    0  -0.257  41.5207  18.9192  244.9327

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
 KGZ  C21  C20  single    1.497  0.020  1.497
 KGZ  C21  C22  single    1.523  0.020  1.523
 KGZ  C20  C19  double    1.338  0.020  1.338
 KGZ  C22  C23  single    1.522  0.020  1.522
 KGZ  C23  C24  single    1.524  0.020  1.524
 KGZ  C19  C24  single    1.508  0.020  1.508
 KGZ  C19  C18  single    1.480  0.020  1.480
 KGZ  C18  C25  aromatic  1.397  0.020  1.397
 KGZ  C18  C17  aromatic  1.398  0.020  1.398
 KGZ  C25  C26  aromatic  1.387  0.020  1.387
 KGZ  C17  C16  aromatic  1.386  0.020  1.386
 KGZ  C26  C15  aromatic  1.390  0.020  1.390
 KGZ  C16  C15  aromatic  1.392  0.020  1.392
 KGZ  C15  C14  single    1.506  0.020  1.506
 KGZ  C14  N6   single    1.447  0.020  1.447
 KGZ  N6   C27  single    1.445  0.020  1.445
 KGZ  N6   C13  single    1.447  0.020  1.447
 KGZ  C27  C28  single    1.513  0.020  1.513
 KGZ  C13  C12  single    1.522  0.020  1.522
 KGZ  C28  F1   single    1.388  0.020  1.388
 KGZ  C28  C3   single    1.537  0.020  1.537
 KGZ  C12  C3   single    1.528  0.020  1.528
 KGZ  C2   C3   single    1.542  0.020  1.542
 KGZ  C2   C1   single    1.452  0.020  1.452
 KGZ  C3   N2   single    1.457  0.020  1.457
 KGZ  C1   N1   triple    1.150  0.020  1.150
 KGZ  N2   N5   aromatic  1.344  0.020  1.344
 KGZ  N2   C4   aromatic  1.333  0.020  1.333
 KGZ  N5   C7   aromatic  1.313  0.020  1.313
 KGZ  C4   C5   aromatic  1.380  0.020  1.380
 KGZ  O2   C8   double    1.216  0.020  1.216
 KGZ  C7   C5   aromatic  1.420  0.020  1.420
 KGZ  C7   N4   single    1.378  0.020  1.378
 KGZ  C5   C6   single    1.465  0.020  1.465
 KGZ  C8   N4   single    1.363  0.020  1.363
 KGZ  C8   C9   single    1.486  0.020  1.486
 KGZ  C10  C11  single    1.483  0.020  1.483
 KGZ  C10  C9   single    1.507  0.020  1.507
 KGZ  C11  C9   single    1.507  0.020  1.507
 KGZ  C6   N3   single    1.339  0.020  1.339
 KGZ  C6   O1   double    1.232  0.020  1.232
 KGZ  C4   H1   single    0.930  0.020  1.080
 KGZ  C14  H2   single    0.970  0.020  1.090
 KGZ  C14  H3   single    0.970  0.020  1.090
 KGZ  C11  H4   single    0.970  0.020  1.090
 KGZ  C11  H5   single    0.970  0.020  1.090
 KGZ  C9   H6   single    0.970  0.020  1.090
 KGZ  C10  H7   single    0.970  0.020  1.090
 KGZ  C10  H8   single    0.970  0.020  1.090
 KGZ  C12  H9   single    0.970  0.020  1.090
 KGZ  C12  H10  single    0.970  0.020  1.090
 KGZ  C13  H11  single    0.970  0.020  1.090
 KGZ  C13  H12  single    0.970  0.020  1.090
 KGZ  N3   H13  single    0.860  0.020  1.020
 KGZ  N3   H14  single    0.860  0.020  1.020
 KGZ  C2   H15  single    0.970  0.020  1.090
 KGZ  C2   H16  single    0.970  0.020  1.090
 KGZ  N4   H17  single    0.860  0.020  1.020
 KGZ  C16  H19  single    0.930  0.020  1.080
 KGZ  C17  H20  single    0.930  0.020  1.080
 KGZ  C20  H21  single    0.930  0.020  1.080
 KGZ  C21  H22  single    0.970  0.020  1.090
 KGZ  C21  H23  single    0.970  0.020  1.090
 KGZ  C22  H24  single    0.970  0.020  1.090
 KGZ  C22  H25  single    0.970  0.020  1.090
 KGZ  C23  H26  single    0.970  0.020  1.090
 KGZ  C23  H27  single    0.970  0.020  1.090
 KGZ  C24  H28  single    0.970  0.020  1.090
 KGZ  C24  H29  single    0.970  0.020  1.090
 KGZ  C25  H30  single    0.930  0.020  1.080
 KGZ  C26  H31  single    0.930  0.020  1.080
 KGZ  C27  H32  single    0.970  0.020  1.090
 KGZ  C27  H33  single    0.970  0.020  1.090
 KGZ  C28  H34  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
 KGZ  H1   C4   N2   122.53  3.000
 KGZ  H1   C4   C5   130.47  3.000
 KGZ  N2   C4   C5   107.00  3.000
 KGZ  H3   C14  H2   105.96  3.000
 KGZ  H3   C14  C15  108.66  3.000
 KGZ  H2   C14  C15  109.25  3.000
 KGZ  H3   C14  N6   107.63  3.000
 KGZ  H2   C14  N6   112.42  3.000
 KGZ  C15  C14  N6   112.63  3.000
 KGZ  C7   C5   C6   126.24  3.000
 KGZ  C6   C5   C4   130.08  3.000
 KGZ  C7   C5   C4   103.68  3.000
 KGZ  O1   C6   N3   122.29  3.000
 KGZ  O1   C6   C5   120.57  3.000
 KGZ  N3   C6   C5   117.14  3.000
 KGZ  H5   C11  H4   114.86  3.000
 KGZ  H5   C11  C10  118.25  3.000
 KGZ  H4   C11  C10  118.69  3.000
 KGZ  H5   C11  C9   117.23  3.000
 KGZ  H4   C11  C9   116.54  3.000
 KGZ  C10  C11  C9    60.53  3.000
 KGZ  N5   C7   N4   124.74  3.000
 KGZ  N4   C7   C5   123.81  3.000
 KGZ  N5   C7   C5   111.45  3.000
 KGZ  O2   C8   N4   123.60  3.000
 KGZ  N4   C8   C9   113.34  3.000
 KGZ  O2   C8   C9   123.06  3.000
 KGZ  H6   C9   C10  116.55  3.000
 KGZ  H6   C9   C8   116.68  3.000
 KGZ  C10  C9   C8   117.69  3.000
 KGZ  H6   C9   C11  116.60  3.000
 KGZ  C10  C9   C11   58.94  3.000
 KGZ  C8   C9   C11  117.91  3.000
 KGZ  H8   C10  H7   114.92  3.000
 KGZ  H8   C10  C9   116.60  3.000
 KGZ  H7   C10  C9   117.14  3.000
 KGZ  H8   C10  C11  118.74  3.000
 KGZ  H7   C10  C11  118.15  3.000
 KGZ  C9   C10  C11   60.53  3.000
 KGZ  H10  C12  H9   107.18  3.000
 KGZ  H10  C12  C3   110.71  3.000
 KGZ  H9   C12  C3   110.08  3.000
 KGZ  H10  C12  C13  109.64  3.000
 KGZ  H9   C12  C13  107.80  3.000
 KGZ  C3   C12  C13  111.29  3.000
 KGZ  H12  C13  H11  106.30  3.000
 KGZ  H12  C13  N6   111.89  3.000
 KGZ  H11  C13  N6   109.40  3.000
 KGZ  H12  C13  C12  110.73  3.000
 KGZ  H11  C13  C12  107.98  3.000
 KGZ  N6   C13  C12  110.38  3.000
 KGZ  N5   N2   C3   117.77  3.000
 KGZ  N5   N2   C4   112.81  3.000
 KGZ  C3   N2   C4   129.40  3.000
 KGZ  C28  C3   C2   108.62  3.000
 KGZ  C2   C3   N2   107.51  3.000
 KGZ  C28  C3   N2   108.76  3.000
 KGZ  N2   C3   C12  111.02  3.000
 KGZ  C2   C3   C12  111.42  3.000
 KGZ  C28  C3   C12  109.42  3.000
 KGZ  H14  N3   H13  116.99  3.000
 KGZ  H14  N3   C6   123.08  3.000
 KGZ  H13  N3   C6   119.86  3.000
 KGZ  C2   C1   N1   180.00  3.000
 KGZ  H16  C2   H15  107.18  3.000
 KGZ  H16  C2   C1   108.08  3.000
 KGZ  H15  C2   C1   108.28  3.000
 KGZ  H16  C2   C3   110.68  3.000
 KGZ  H15  C2   C3   111.14  3.000
 KGZ  C1   C2   C3   111.33  3.000
 KGZ  H17  N4   C8   119.06  3.000
 KGZ  H17  N4   C7   113.20  3.000
 KGZ  C8   N4   C7   127.74  3.000
 KGZ  N2   N5   C7   105.06  3.000
 KGZ  C27  N6   C13  111.39  3.000
 KGZ  C13  N6   C14  112.98  3.000
 KGZ  C27  N6   C14  112.07  3.000
 KGZ  C26  C15  C16  118.06  3.000
 KGZ  C16  C15  C14  121.14  3.000
 KGZ  C26  C15  C14  120.78  3.000
 KGZ  H19  C16  C17  119.60  3.000
 KGZ  H19  C16  C15  119.47  3.000
 KGZ  C17  C16  C15  120.93  3.000
 KGZ  H20  C17  C18  120.25  3.000
 KGZ  H20  C17  C16  118.39  3.000
 KGZ  C18  C17  C16  121.35  3.000
 KGZ  C25  C18  C19  120.74  3.000
 KGZ  C25  C18  C17  117.31  3.000
 KGZ  C19  C18  C17  121.95  3.000
 KGZ  C24  C19  C20  121.21  3.000
 KGZ  C24  C19  C18  118.33  3.000
 KGZ  C20  C19  C18  120.45  3.000
 KGZ  H21  C20  C21  116.28  3.000
 KGZ  H21  C20  C19  119.08  3.000
 KGZ  C21  C20  C19  124.64  3.000
 KGZ  H23  C21  H22  105.15  3.000
 KGZ  H23  C21  C22  110.43  3.000
 KGZ  H22  C21  C22  110.29  3.000
 KGZ  H23  C21  C20  109.12  3.000
 KGZ  H22  C21  C20  109.13  3.000
 KGZ  C22  C21  C20  112.46  3.000
 KGZ  H25  C22  H24  106.63  3.000
 KGZ  H25  C22  C23  109.18  3.000
 KGZ  H24  C22  C23  110.91  3.000
 KGZ  H25  C22  C21  109.59  3.000
 KGZ  H24  C22  C21  110.17  3.000
 KGZ  C23  C22  C21  110.28  3.000
 KGZ  H27  C23  H26  106.69  3.000
 KGZ  H27  C23  C24  109.69  3.000
 KGZ  H26  C23  C24  109.40  3.000
 KGZ  H27  C23  C22  110.80  3.000
 KGZ  H26  C23  C22  109.33  3.000
 KGZ  C24  C23  C22  110.83  3.000
 KGZ  H29  C24  H28  105.22  3.000
 KGZ  H29  C24  C23  110.12  3.000
 KGZ  H28  C24  C23  109.24  3.000
 KGZ  H29  C24  C19  108.77  3.000
 KGZ  H28  C24  C19  110.49  3.000
 KGZ  C23  C24  C19  112.73  3.000
 KGZ  H30  C25  C26  119.12  3.000
 KGZ  H30  C25  C18  119.58  3.000
 KGZ  C26  C25  C18  121.28  3.000
 KGZ  H31  C26  C25  119.30  3.000
 KGZ  H31  C26  C15  119.65  3.000
 KGZ  C25  C26  C15  121.05  3.000
 KGZ  H33  C27  H32  105.84  3.000
 KGZ  H33  C27  C28  108.23  3.000
 KGZ  H32  C27  C28  108.56  3.000
 KGZ  H33  C27  N6   109.49  3.000
 KGZ  H32  C27  N6   113.03  3.000
 KGZ  C28  C27  N6   111.45  3.000
 KGZ  H34  C28  F1   107.80  3.000
 KGZ  H34  C28  C27  109.91  3.000
 KGZ  F1   C28  C27  109.28  3.000
 KGZ  H34  C28  C3   110.14  3.000
 KGZ  F1   C28  C3   107.39  3.000
 KGZ  C27  C28  C3   112.20  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
 KGZ  CONST_01  C7   N5   N2   C4      0.00   0.0  0
 KGZ  CONST_02  N5   C7   C5   C4      0.00   0.0  0
 KGZ  CONST_03  N5   N2   C4   C5      0.00   0.0  0
 KGZ  CONST_04  N2   N5   C7   C5      0.00   0.0  0
 KGZ  CONST_05  N2   C4   C5   C7      0.00   0.0  0
 KGZ  CONST_06  C18  C25  C26  C15     0.00   0.0  0
 KGZ  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 KGZ  CONST_08  C25  C18  C17  C16     0.00   0.0  0
 KGZ  CONST_09  C25  C26  C15  C16     0.00   0.0  0
 KGZ  CONST_10  C26  C25  C18  C17     0.00   0.0  0
 KGZ  CONST_11  C26  C15  C16  C17     0.00   0.0  0
 KGZ  CONST_12  C3   N2   C4   C5    180.00   0.0  0
 KGZ  CONST_13  C3   N2   N5   C7    180.00   0.0  0
 KGZ  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 KGZ  CONST_15  C26  C25  C18  C19   180.00   0.0  0
 KGZ  CONST_16  N4   C7   C5   C4    180.00   0.0  0
 KGZ  CONST_17  C25  C26  C15  C14   180.00   0.0  0
 KGZ  CONST_18  C17  C16  C15  C14   180.00   0.0  0
 KGZ  CONST_19  N2   C4   C5   C6    180.00   0.0  0
 KGZ  CONST_20  N5   C7   C5   C6    180.00   0.0  0
 KGZ  CONST_21  N4   C7   N5   N2    180.00   0.0  0
 KGZ  CONST_22  H1   C4   C5   C7    180.00   0.0  0
 KGZ  CONST_23  H30  C25  C26  C15   180.00   0.0  0
 KGZ  CONST_24  H20  C17  C16  C15   180.00   0.0  0
 KGZ  CONST_25  H31  C26  C15  C16   180.00   0.0  0
 KGZ  CONST_26  H19  C16  C17  C18   180.00   0.0  0
 KGZ  CONST_27  C9   C8   N4   C7    180.00   0.0  0
 KGZ  CONST_28  C8   N4   C7   C5    180.00   0.0  0
 KGZ  CONST_29  N5   C7   N4   C8      0.00   0.0  0
 KGZ  CONST_30  H17  N4   C7   C5      0.00   0.0  0
 KGZ  CONST_31  O2   C8   N4   C7      0.00   0.0  0
 KGZ  CONST_32  H13  N3   C6   C5    180.00   0.0  0
 KGZ  CONST_33  H14  N3   C6   C5      0.00   0.0  0
 KGZ  Var_01    C27  N6   C13  C12    61.48  30.0  1
 KGZ  Var_02    C28  C27  N6   C13   -59.85  30.0  1
 KGZ  Var_03    N6   C13  C12  C3    -57.79  30.0  1
 KGZ  Var_04    C20  C19  C18  C17   141.68  30.0  2
 KGZ  Var_05    C21  C20  C19  C18   176.67  30.0  1
 KGZ  Var_06    C23  C24  C19  C18   166.13  30.0  1
 KGZ  Var_07    C22  C21  C20  C19   -12.56  30.0  1
 KGZ  Var_08    C22  C23  C24  C19    46.21  30.0  1
 KGZ  Var_09    C23  C22  C21  C20    43.50  30.0  1
 KGZ  Var_10    C24  C23  C22  C21   -61.30  30.0  1
 KGZ  Var_11    C8   C9   C10  C11   107.52  30.0  1
 KGZ  Var_12    C15  C14  N6   C13    67.18  30.0  2
 KGZ  Var_13    C26  C15  C14  N6   -140.81  30.0  2
 KGZ  Var_14    H4   C11  C10  C9    106.01  30.0  1
 KGZ  Var_15    N3   C6   C5   C4     -1.78  30.0  2
 KGZ  Var_16    O2   C8   C9   C11    34.64  30.0  2
 KGZ  Var_17    C3   C2   C1   N1    -32.05  30.0  2

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
 KGZ  chir_02  C3   C12  C28  N2   negativ
 KGZ  chir_03  C28  F1   C3   C27  negativ
 KGZ  chir_04  C9   C8   C10  C11  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
 KGZ  plan-1  C4   0.020
 KGZ  plan-1  C5   0.020
 KGZ  plan-1  C6   0.020
 KGZ  plan-1  C7   0.020
 KGZ  plan-1  N2   0.020
 KGZ  plan-1  C3   0.020
 KGZ  plan-1  N4   0.020
 KGZ  plan-1  N5   0.020
 KGZ  plan-1  H1   0.020
 KGZ  plan-2  C5   0.020
 KGZ  plan-2  C6   0.020
 KGZ  plan-2  N3   0.020
 KGZ  plan-2  O1   0.020
 KGZ  plan-2  H13  0.020
 KGZ  plan-2  H14  0.020
 KGZ  plan-3  C14  0.020
 KGZ  plan-3  C15  0.020
 KGZ  plan-3  C16  0.020
 KGZ  plan-3  C17  0.020
 KGZ  plan-3  C18  0.020
 KGZ  plan-3  C19  0.020
 KGZ  plan-3  C25  0.020
 KGZ  plan-3  C26  0.020
 KGZ  plan-3  H19  0.020
 KGZ  plan-3  H20  0.020
 KGZ  plan-3  H30  0.020
 KGZ  plan-3  H31  0.020
 KGZ  plan-4  C7   0.020
 KGZ  plan-4  C8   0.020
 KGZ  plan-4  C9   0.020
 KGZ  plan-4  N4   0.020
 KGZ  plan-4  O2   0.020
 KGZ  plan-4  H17  0.020

