# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 02:30:05 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
#
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
 KNZ  KNZ  '(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid'  ligand  72  43  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KNZ
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
 KNZ  C4   C  CH2   0  -0.321    7.7966   1.1704  -1.1568
 KNZ  C14  C  CR6   0  -0.285    0.7689  -2.9221   0.3510
 KNZ  C5   C  CH2   0  -0.433    8.3159   1.6105   0.2097
 KNZ  C6   C  CH2   0  -0.589    9.7642   2.0584   0.1180
 KNZ  C11  C  CR16  0  -0.336    5.2750  -3.2138  -0.2150
 KNZ  C7   C  C     0   0.553   10.3442   2.4962   1.4339
 KNZ  C8   C  CR6   0   0.389    6.0886  -0.5684  -0.8011
 KNZ  C9   C  CR16  0  -0.372    7.0236  -1.5616  -0.4820
 KNZ  C10  C  CR16  0  -0.263    6.6132  -2.8561  -0.2000
 KNZ  C12  C  CR6   0   0.238    4.3278  -2.2323  -0.4899
 KNZ  C13  C  C     0   0.512    2.2432  -3.1065   0.4635
 KNZ  N1   N  NT    0  -0.542    6.4257   0.7201  -1.1246
 KNZ  C3   C  CH2   0  -0.285    5.3951   1.6678  -1.4723
 KNZ  C1   C  CH1   0  -0.098    4.1126   1.3028  -0.7365
 KNZ  C15  C  CR6   0   0.568   -0.1210  -3.9522   0.6424
 KNZ  C16  C  CR16  0  -0.506   -1.4849  -3.7874   0.6238
 KNZ  C17  C  CR6   0   0.416   -2.0165  -2.5311   0.3213
 KNZ  C18  C  CH2   0  -0.177   -3.9620  -1.1774   0.1144
 KNZ  C19  C  CH2   0  -0.469   -5.4581  -1.3447   0.2687
 KNZ  C2   C  C     0   0.520    2.9342   2.1658  -1.1336
 KNZ  C20  C  CH2   0  -0.469   -6.1715  -0.0108   0.0785
 KNZ  C21  C  CH2   0  -0.175   -7.6693  -0.1711   0.2219
 KNZ  C22  C  CR6   0   0.262   -9.5902   1.2216   0.2126
 KNZ  C23  C  CR16  0  -0.387  -10.4817   0.1673   0.3936
 KNZ  C24  C  CR16  0  -0.241  -11.8449   0.4184   0.4963
 KNZ  C25  C  CR16  0  -0.429  -12.3511   1.7052   0.4236
 KNZ  C26  C  CR6   0   0.401  -11.4589   2.7460   0.2455
 KNZ  C27  C  CR6   0   0.315  -10.1037   2.5173   0.1405
 KNZ  C28  C  CR16  0  -0.384   -1.1568  -1.4731   0.0248
 KNZ  C29  C  CR16  0  -0.243    0.2119  -1.6842   0.0390
 KNZ  C30  C  CR6   0   0.226    4.7321  -0.9329  -0.7735
 KNZ  F1   F  F     0  -0.307  -11.8980   4.0075   0.1752
 KNZ  F2   F  F     0  -0.304   -9.2663   3.5460  -0.0293
 KNZ  F3   F  F     0  -0.296    0.3568  -5.1675   0.9253
 KNZ  O1   O  O     0  -0.413    1.8950   1.7409  -1.5580
 KNZ  O2   O  OH1   0  -0.589    3.2030   3.4454  -0.9320
 KNZ  O3   O  O     0  -0.443    9.7509   2.5206   2.4830
 KNZ  O4   O  OH1   0  -0.597   11.6166   2.8637   1.3124
 KNZ  O5   O  O     0  -0.453    2.7557  -3.7335   1.3710
 KNZ  O6   O  O2    0  -0.466   -3.3497  -2.4410   0.3409
 KNZ  O7   O  O2    0  -0.476    3.7560  -0.0225  -1.0344
 KNZ  O8   O  O2    0  -0.468   -8.2609   1.1160   0.0989
 KNZ  H1   H  HCH2  0   0.266    7.8591   2.0029  -1.8607
 KNZ  H2   H  HCH2  0   0.248    8.4354   0.3877  -1.5749
 KNZ  H3   H  HCH2  0   0.241    7.6914   2.4250   0.5843
 KNZ  H4   H  HCH2  0   0.241    8.2206   0.7877   0.9212
 KNZ  H5   H  HCH2  0   0.280   10.3935   1.2553  -0.2797
 KNZ  H6   H  HCH2  0   0.282    9.8696   2.8865  -0.5904
 KNZ  H7   H  HCR6  0   0.258    4.9708  -4.2296  -0.0135
 KNZ  H8   H  HCR6  0   0.261    8.0800  -1.3329  -0.4588
 KNZ  H9   H  HCR6  0   0.254    7.3624  -3.6033   0.0268
 KNZ  H10  H  HNH1  0   0.412    2.4158  -2.0000  -1.2242
 KNZ  H11  H  HCH2  0   0.270    5.7149   2.6664  -1.1736
 KNZ  H12  H  HCH2  0   0.255    5.2096   1.6892  -2.5536
 KNZ  H13  H  HCH1  0   0.293    4.2746   1.4235   0.3445
 KNZ  H14  H  HCR6  0   0.292   -2.1392  -4.6216   0.8431
 KNZ  H15  H  HCH2  0   0.232   -3.7177  -0.8126  -0.8891
 KNZ  H16  H  HCH2  0   0.231   -3.5867  -0.4439   0.8361
 KNZ  H17  H  HCH2  0   0.242   -5.8234  -2.0740  -0.4594
 KNZ  H18  H  HCH2  0   0.242   -5.6770  -1.7430   1.2632
 KNZ  H19  H  HCH2  0   0.242   -5.8111   0.7096   0.8178
 KNZ  H20  H  HCH2  0   0.242   -5.9428   0.3985  -0.9093
 KNZ  H21  H  HCH2  0   0.230   -8.0577  -0.8414  -0.5524
 KNZ  H22  H  HCH2  0   0.230   -7.9193  -0.6060   1.1959
 KNZ  H23  H  HCR6  0   0.293  -10.1267  -0.8519   0.4553
 KNZ  H24  H  HCR6  0   0.276  -12.5232  -0.4118   0.6360
 KNZ  H25  H  HCR6  0   0.288  -13.4110   1.9046   0.5028
 KNZ  H26  H  HCR6  0   0.292   -1.5309  -0.4878  -0.2123
 KNZ  H27  H  HCR6  0   0.271    0.8608  -0.8425  -0.1747
 KNZ  H28  H  HOH1  0   0.492    2.4452   3.9942  -1.1856
 KNZ  H29  H  HOH1  0   0.479   11.9649   3.1388   2.1734
 KNZ  N2   N  NH1   0  -0.725    2.9456  -2.4894  -0.5198

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
 KNZ  O3   C7   double    1.205  0.020  1.205
 KNZ  C7   O4   single    1.330  0.020  1.330
 KNZ  C7   C6   single    1.503  0.020  1.503
 KNZ  C4   N1   single    1.443  0.020  1.443
 KNZ  C4   C5   single    1.527  0.020  1.527
 KNZ  C6   C5   single    1.519  0.020  1.519
 KNZ  N1   C3   single    1.443  0.020  1.443
 KNZ  N1   C8   single    1.371  0.020  1.371
 KNZ  C9   C8   aromatic  1.401  0.020  1.401
 KNZ  C9   C10  aromatic  1.387  0.020  1.387
 KNZ  C3   C1   single    1.523  0.020  1.523
 KNZ  C8   C30  aromatic  1.405  0.020  1.405
 KNZ  O1   C2   double    1.200  0.020  1.200
 KNZ  C10  C11  aromatic  1.385  0.020  1.385
 KNZ  C1   C2   single    1.514  0.020  1.514
 KNZ  C1   O7   single    1.404  0.020  1.404
 KNZ  C2   O2   single    1.323  0.020  1.323
 KNZ  C30  O7   single    1.360  0.020  1.360
 KNZ  C30  C12  aromatic  1.390  0.020  1.390
 KNZ  C11  C12  aromatic  1.391  0.020  1.391
 KNZ  C12  N2   single    1.406  0.020  1.406
 KNZ  N2   C13  single    1.357  0.020  1.357
 KNZ  O5   C13  double    1.216  0.020  1.216
 KNZ  C13  C14  single    1.490  0.020  1.490
 KNZ  F3   C15  single    1.336  0.020  1.336
 KNZ  C14  C15  aromatic  1.392  0.020  1.392
 KNZ  C14  C29  aromatic  1.393  0.020  1.393
 KNZ  C15  C16  aromatic  1.374  0.020  1.374
 KNZ  C29  C28  aromatic  1.385  0.020  1.385
 KNZ  C16  C17  aromatic  1.397  0.020  1.397
 KNZ  C28  C17  aromatic  1.395  0.020  1.395
 KNZ  C17  O6   single    1.336  0.020  1.336
 KNZ  O6   C18  single    1.422  0.020  1.422
 KNZ  C18  C19  single    1.513  0.020  1.513
 KNZ  C20  C19  single    1.525  0.020  1.525
 KNZ  C20  C21  single    1.513  0.020  1.513
 KNZ  C21  O8   single    1.422  0.020  1.422
 KNZ  O8   C22  single    1.338  0.020  1.338
 KNZ  F2   C27  single    1.337  0.020  1.337
 KNZ  C22  C27  aromatic  1.396  0.020  1.396
 KNZ  C22  C23  aromatic  1.393  0.020  1.393
 KNZ  C27  C26  aromatic  1.378  0.020  1.378
 KNZ  C23  C24  aromatic  1.390  0.020  1.390
 KNZ  C26  F1   single    1.338  0.020  1.338
 KNZ  C26  C25  aromatic  1.382  0.020  1.382
 KNZ  C24  C25  aromatic  1.385  0.020  1.385
 KNZ  C4   H1   single    0.970  0.020  1.090
 KNZ  C4   H2   single    0.970  0.020  1.090
 KNZ  C5   H3   single    0.970  0.020  1.090
 KNZ  C5   H4   single    0.970  0.020  1.090
 KNZ  C6   H5   single    0.970  0.020  1.090
 KNZ  C6   H6   single    0.970  0.020  1.090
 KNZ  C11  H7   single    0.930  0.020  1.080
 KNZ  C9   H8   single    0.930  0.020  1.080
 KNZ  C10  H9   single    0.930  0.020  1.080
 KNZ  N2   H10  single    0.860  0.020  1.020
 KNZ  C3   H11  single    0.970  0.020  1.090
 KNZ  C3   H12  single    0.970  0.020  1.090
 KNZ  C1   H13  single    0.970  0.020  1.090
 KNZ  C16  H14  single    0.930  0.020  1.080
 KNZ  C18  H15  single    0.970  0.020  1.090
 KNZ  C18  H16  single    0.970  0.020  1.090
 KNZ  C19  H17  single    0.970  0.020  1.090
 KNZ  C19  H18  single    0.970  0.020  1.090
 KNZ  C20  H19  single    0.970  0.020  1.090
 KNZ  C20  H20  single    0.970  0.020  1.090
 KNZ  C21  H21  single    0.970  0.020  1.090
 KNZ  C21  H22  single    0.970  0.020  1.090
 KNZ  C23  H23  single    0.930  0.020  1.080
 KNZ  C24  H24  single    0.930  0.020  1.080
 KNZ  C25  H25  single    0.930  0.020  1.080
 KNZ  C28  H26  single    0.930  0.020  1.080
 KNZ  C29  H27  single    0.930  0.020  1.080
 KNZ  O2   H28  single    0.850  0.020  0.980
 KNZ  O4   H29  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
 KNZ  H2   C4   H1   105.42  3.000
 KNZ  H2   C4   N1   109.88  3.000
 KNZ  H1   C4   N1   107.85  3.000
 KNZ  H2   C4   C5   110.48  3.000
 KNZ  H1   C4   C5   109.74  3.000
 KNZ  N1   C4   C5   113.15  3.000
 KNZ  C29  C14  C15  116.68  3.000
 KNZ  C29  C14  C13  121.50  3.000
 KNZ  C15  C14  C13  121.68  3.000
 KNZ  H4   C5   H3   106.76  3.000
 KNZ  H4   C5   C6   110.17  3.000
 KNZ  H3   C5   C6   110.24  3.000
 KNZ  H4   C5   C4   109.65  3.000
 KNZ  H3   C5   C4   109.11  3.000
 KNZ  C6   C5   C4   110.82  3.000
 KNZ  H6   C6   H5   105.33  3.000
 KNZ  H6   C6   C7   108.00  3.000
 KNZ  H5   C6   C7   108.05  3.000
 KNZ  H6   C6   C5   110.72  3.000
 KNZ  H5   C6   C5   110.71  3.000
 KNZ  C7   C6   C5   113.64  3.000
 KNZ  H7   C11  C12  120.59  3.000
 KNZ  H7   C11  C10  120.88  3.000
 KNZ  C12  C11  C10  118.53  3.000
 KNZ  O4   C7   O3   123.02  3.000
 KNZ  O4   C7   C6   111.69  3.000
 KNZ  O3   C7   C6   125.29  3.000
 KNZ  C30  C8   N1   119.08  3.000
 KNZ  C30  C8   C9   117.13  3.000
 KNZ  N1   C8   C9   123.79  3.000
 KNZ  H8   C9   C10  118.83  3.000
 KNZ  H8   C9   C8   120.47  3.000
 KNZ  C10  C9   C8   120.70  3.000
 KNZ  H9   C10  C9   118.83  3.000
 KNZ  H9   C10  C11  119.52  3.000
 KNZ  C9   C10  C11  121.64  3.000
 KNZ  C30  C12  N2   116.90  3.000
 KNZ  N2   C12  C11  122.98  3.000
 KNZ  C30  C12  C11  120.11  3.000
 KNZ  O5   C13  N2   123.84  3.000
 KNZ  O5   C13  C14  122.49  3.000
 KNZ  N2   C13  C14  113.66  3.000
 KNZ  C3   N1   C8   119.92  3.000
 KNZ  C8   N1   C4   122.15  3.000
 KNZ  C3   N1   C4   117.92  3.000
 KNZ  H12  C3   H11  107.56  3.000
 KNZ  H12  C3   C1   109.78  3.000
 KNZ  H11  C3   C1   109.52  3.000
 KNZ  H12  C3   N1   111.78  3.000
 KNZ  H11  C3   N1   109.04  3.000
 KNZ  C1   C3   N1   109.13  3.000
 KNZ  H13  C1   O7   110.46  3.000
 KNZ  H13  C1   C2   108.06  3.000
 KNZ  O7   C1   C2   106.54  3.000
 KNZ  H13  C1   C3   108.94  3.000
 KNZ  O7   C1   C3   109.73  3.000
 KNZ  C2   C1   C3   113.09  3.000
 KNZ  F3   C15  C16  117.83  3.000
 KNZ  C16  C15  C14  122.89  3.000
 KNZ  F3   C15  C14  119.26  3.000
 KNZ  H14  C16  C17  120.44  3.000
 KNZ  H14  C16  C15  120.32  3.000
 KNZ  C17  C16  C15  119.23  3.000
 KNZ  O6   C17  C28  124.52  3.000
 KNZ  O6   C17  C16  115.91  3.000
 KNZ  C28  C17  C16  119.57  3.000
 KNZ  H16  C18  H15  107.71  3.000
 KNZ  H16  C18  O6   110.03  3.000
 KNZ  H15  C18  O6   110.23  3.000
 KNZ  H16  C18  C19  110.22  3.000
 KNZ  H15  C18  C19  110.53  3.000
 KNZ  O6   C18  C19  108.13  3.000
 KNZ  H18  C19  H17  107.20  3.000
 KNZ  H18  C19  C20  109.79  3.000
 KNZ  H17  C19  C20  110.13  3.000
 KNZ  H18  C19  C18  109.32  3.000
 KNZ  H17  C19  C18  109.64  3.000
 KNZ  C20  C19  C18  110.68  3.000
 KNZ  O2   C2   O1   124.91  3.000
 KNZ  O2   C2   C1   110.69  3.000
 KNZ  O1   C2   C1   124.40  3.000
 KNZ  H20  C20  H19  107.17  3.000
 KNZ  H20  C20  C21  109.41  3.000
 KNZ  H19  C20  C21  109.40  3.000
 KNZ  H20  C20  C19  110.02  3.000
 KNZ  H19  C20  C19  109.75  3.000
 KNZ  C21  C20  C19  111.02  3.000
 KNZ  H22  C21  H21  107.74  3.000
 KNZ  H22  C21  O8   109.95  3.000
 KNZ  H21  C21  O8   110.20  3.000
 KNZ  H22  C21  C20  110.62  3.000
 KNZ  H21  C21  C20  110.42  3.000
 KNZ  O8   C21  C20  107.92  3.000
 KNZ  O8   C22  C27  115.75  3.000
 KNZ  C27  C22  C23  118.30  3.000
 KNZ  O8   C22  C23  125.95  3.000
 KNZ  H23  C23  C24  119.22  3.000
 KNZ  H23  C23  C22  120.73  3.000
 KNZ  C24  C23  C22  120.04  3.000
 KNZ  H24  C24  C25  119.41  3.000
 KNZ  H24  C24  C23  119.09  3.000
 KNZ  C25  C24  C23  121.51  3.000
 KNZ  H25  C25  C26  120.21  3.000
 KNZ  H25  C25  C24  121.73  3.000
 KNZ  C26  C25  C24  118.06  3.000
 KNZ  F1   C26  C27  118.38  3.000
 KNZ  F1   C26  C25  120.33  3.000
 KNZ  C27  C26  C25  121.29  3.000
 KNZ  F2   C27  C26  119.84  3.000
 KNZ  C26  C27  C22  120.79  3.000
 KNZ  F2   C27  C22  119.36  3.000
 KNZ  H26  C28  C29  118.91  3.000
 KNZ  H26  C28  C17  121.67  3.000
 KNZ  C29  C28  C17  119.42  3.000
 KNZ  H27  C29  C28  118.11  3.000
 KNZ  H27  C29  C14  119.66  3.000
 KNZ  C28  C29  C14  122.20  3.000
 KNZ  O7   C30  C12  117.14  3.000
 KNZ  C12  C30  C8   121.83  3.000
 KNZ  O7   C30  C8   121.04  3.000
 KNZ  H28  O2   C2   110.41  3.000
 KNZ  H29  O4   C7   109.95  3.000
 KNZ  C18  O6   C17  119.14  3.000
 KNZ  C30  O7   C1   114.12  3.000
 KNZ  C22  O8   C21  118.52  3.000
 KNZ  H10  N2   C13  117.07  3.000
 KNZ  H10  N2   C12  116.27  3.000
 KNZ  C13  N2   C12  125.21  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
 KNZ  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 KNZ  CONST_02  C17  C28  C29  C14     0.00   0.0  0
 KNZ  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 KNZ  CONST_04  C8   C30  C12  C11     0.00   0.0  0
 KNZ  CONST_05  C12  C30  C8   C9      0.00   0.0  0
 KNZ  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 KNZ  CONST_07  C30  C8   C9   C10     0.00   0.0  0
 KNZ  CONST_08  C30  C12  C11  C10     0.00   0.0  0
 KNZ  CONST_09  C28  C29  C14  C15     0.00   0.0  0
 KNZ  CONST_10  C28  C17  C16  C15     0.00   0.0  0
 KNZ  CONST_11  C29  C14  C15  C16     0.00   0.0  0
 KNZ  CONST_12  C29  C28  C17  C16     0.00   0.0  0
 KNZ  CONST_13  C25  C26  C27  C22     0.00   0.0  0
 KNZ  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 KNZ  CONST_15  C26  C27  C22  C23     0.00   0.0  0
 KNZ  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 KNZ  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 KNZ  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 KNZ  CONST_19  N2   C12  C30  C8    180.00   0.0  0
 KNZ  CONST_20  N2   C12  C11  C10   180.00   0.0  0
 KNZ  CONST_21  C16  C15  C14  C13   180.00   0.0  0
 KNZ  CONST_22  C28  C29  C14  C13   180.00   0.0  0
 KNZ  CONST_23  O7   C30  C12  N2      0.00   0.0  0
 KNZ  CONST_24  O6   C17  C16  C15   180.00   0.0  0
 KNZ  CONST_25  F3   C15  C16  C17   180.00   0.0  0
 KNZ  CONST_26  F1   C26  C27  C22   180.00   0.0  0
 KNZ  CONST_27  F2   C27  C22  C23   180.00   0.0  0
 KNZ  CONST_28  O8   C22  C23  C24   180.00   0.0  0
 KNZ  CONST_29  F1   C26  C25  C24   180.00   0.0  0
 KNZ  CONST_30  F2   C27  C26  C25   180.00   0.0  0
 KNZ  CONST_31  O8   C22  C27  C26   180.00   0.0  0
 KNZ  CONST_32  F3   C15  C14  C29   180.00   0.0  0
 KNZ  CONST_33  O6   C17  C28  C29   180.00   0.0  0
 KNZ  CONST_34  H14  C16  C15  C14   180.00   0.0  0
 KNZ  CONST_35  H26  C28  C29  C14   180.00   0.0  0
 KNZ  CONST_36  H8   C9   C10  C11   180.00   0.0  0
 KNZ  CONST_37  H9   C10  C9   C8    180.00   0.0  0
 KNZ  CONST_38  H7   C11  C10  C9    180.00   0.0  0
 KNZ  CONST_39  H27  C29  C14  C15   180.00   0.0  0
 KNZ  CONST_40  H24  C24  C23  C22   180.00   0.0  0
 KNZ  CONST_41  H25  C25  C24  C23   180.00   0.0  0
 KNZ  CONST_42  H23  C23  C24  C25   180.00   0.0  0
 KNZ  CONST_47  O5   C13  N2   C12     0.00   0.0  0
 KNZ  CONST_48  H28  O2   C2   C1    180.00   0.0  0
 KNZ  CONST_49  H29  O4   C7   C6    180.00   0.0  0
 KNZ  Var_01    C1   C3   N1   C8     29.89  30.0  1
 KNZ  Var_02    C3   N1   C8   C9    178.45  30.0  1
 KNZ  Var_03    C15  C14  C13  N2    141.31  30.0  2
 KNZ  Var_04    C28  C17  O6   C18    -3.37  30.0  2
 KNZ  Var_05    C27  C22  O8   C21   177.32  30.0  2
 KNZ  Var_06    N1   C4   C5   C6    179.38  30.0  1
 KNZ  Var_07    C19  C18  O6   C17  -176.85  30.0  3
 KNZ  Var_08    H21  C21  O8   C22    60.29  30.0  1
 KNZ  Var_09    C7   C6   C5   C4   -179.54  30.0  1
 KNZ  Var_10    O3   C7   C6   C5     -0.80  30.0  3
 KNZ  Var_11    C21  C20  C19  C18   179.61  30.0  1
 KNZ  Var_12    O8   C21  C20  C19   177.18  30.0  3
 KNZ  Var_13    O6   C18  C19  C20   178.29  30.0  1

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
 KNZ  chir_01  C1  C3  C2  O7  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
 KNZ  plan-1  C14  0.020
 KNZ  plan-1  C13  0.020
 KNZ  plan-1  C15  0.020
 KNZ  plan-1  C16  0.020
 KNZ  plan-1  C17  0.020
 KNZ  plan-1  C28  0.020
 KNZ  plan-1  C29  0.020
 KNZ  plan-1  F3   0.020
 KNZ  plan-1  O6   0.020
 KNZ  plan-1  H14  0.020
 KNZ  plan-1  H26  0.020
 KNZ  plan-1  H27  0.020
 KNZ  plan-2  C22  0.020
 KNZ  plan-2  C23  0.020
 KNZ  plan-2  C24  0.020
 KNZ  plan-2  C25  0.020
 KNZ  plan-2  C26  0.020
 KNZ  plan-2  C27  0.020
 KNZ  plan-2  F1   0.020
 KNZ  plan-2  F2   0.020
 KNZ  plan-2  O8   0.020
 KNZ  plan-2  H23  0.020
 KNZ  plan-2  H24  0.020
 KNZ  plan-2  H25  0.020
 KNZ  plan-3  C11  0.020
 KNZ  plan-3  C8   0.020
 KNZ  plan-3  C9   0.020
 KNZ  plan-3  C10  0.020
 KNZ  plan-3  C12  0.020
 KNZ  plan-3  N1   0.020
 KNZ  plan-3  C30  0.020
 KNZ  plan-3  O7   0.020
 KNZ  plan-3  H7   0.020
 KNZ  plan-3  H8   0.020
 KNZ  plan-3  H9   0.020
 KNZ  plan-3  N2   0.020
 KNZ  plan-4  C14  0.020
 KNZ  plan-4  C12  0.020
 KNZ  plan-4  C13  0.020
 KNZ  plan-4  O5   0.020
 KNZ  plan-4  H10  0.020
 KNZ  plan-4  N2   0.020
 KNZ  plan-5  C6   0.020
 KNZ  plan-5  C7   0.020
 KNZ  plan-5  O3   0.020
 KNZ  plan-5  O4   0.020
 KNZ  plan-5  H29  0.020
 KNZ  plan-6  C1   0.020
 KNZ  plan-6  C2   0.020
 KNZ  plan-6  O1   0.020
 KNZ  plan-6  O2   0.020
 KNZ  plan-6  H28  0.020

