# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 19:01:42 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  70  43  .  2022-07-25  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_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  -0.253    7.7516   0.7986  -0.3736
 KNZ  C14  C  CR6    0  -0.291    0.7132  -3.1873   0.1635
 KNZ  C5   C  CH2    0  -0.460    8.0565   2.2409   0.0040
 KNZ  C6   C  CH2    0  -0.583    9.5579   2.4824   0.0189
 KNZ  C11  C  CR16   0  -0.331    5.2245  -3.6077  -0.7354
 KNZ  C7   C  C      0   0.415    9.9971   3.9219   0.3438
 KNZ  C8   C  CR6    0   0.339    6.0248  -0.9134  -0.3936
 KNZ  C9   C  CR16   0  -0.384    6.9608  -1.9486  -0.4959
 KNZ  C10  C  CR16   0  -0.273    6.5638  -3.2721  -0.6481
 KNZ  C12  C  CR6    0   0.195    4.2783  -2.5945  -0.6471
 KNZ  C13  C  C      0   0.502    2.1778  -3.4525   0.2341
 KNZ  N1   N  NT     0  -0.527    6.3603   0.4158  -0.2137
 KNZ  C3   C  CH2    0  -0.311    5.3265   1.3676  -0.5655
 KNZ  C1   C  CH1    0  -0.108    4.0123   0.9320   0.0541
 KNZ  C15  C  CR6    0   0.567   -0.2260  -4.1888   0.3848
 KNZ  C16  C  CR16   0  -0.508   -1.5792  -3.9524   0.3983
 KNZ  C17  C  CR6    0   0.416   -2.0437  -2.6486   0.2040
 KNZ  C18  C  CH2    0  -0.177   -3.9223  -1.1910   0.0874
 KNZ  C19  C  CH2    0  -0.468   -5.4274  -1.3053   0.1958
 KNZ  C2   C  C      0   0.391    2.8505   1.8974  -0.2586
 KNZ  C20  C  CH2    0  -0.468   -6.0884   0.0604   0.0448
 KNZ  C21  C  CH2    0  -0.175   -7.5941  -0.0569   0.1388
 KNZ  C22  C  CR6    0   0.261   -9.4748   1.3883   0.0898
 KNZ  C23  C  CR16   0  -0.387  -10.3992   0.3549   0.2193
 KNZ  C24  C  CR16   0  -0.241  -11.7592   0.6390   0.2601
 KNZ  C25  C  CR16   0  -0.429  -12.2297   1.9385   0.1752
 KNZ  C26  C  CR6    0   0.401  -11.3050   2.9584   0.0481
 KNZ  C27  C  CR6    0   0.315   -9.9524   2.6968   0.0047
 KNZ  C28  C  CR16   0  -0.392   -1.1312  -1.6161  -0.0124
 KNZ  C29  C  CR16   0  -0.263    0.2258  -1.8976  -0.0357
 KNZ  C30  C  CR6    0   0.279    4.6633  -1.2688  -0.4709
 KNZ  F1   F  F      0  -0.308  -11.7099   4.2304  -0.0329
 KNZ  F2   F  F      0  -0.304   -9.0825   3.7052  -0.1175
 KNZ  F3   F  F      0  -0.298    0.1932  -5.4469   0.5596
 KNZ  O1   O  O      0  -0.574    1.7811   1.4078  -0.6532
 KNZ  O2   O  OC    -1  -0.607    3.1109   3.0976  -0.0496
 KNZ  O3   O  O      0  -0.608    9.1157   4.8011   0.4029
 KNZ  O4   O  OC    -1  -0.631   11.2234   4.0911   0.5094
 KNZ  O5   O  O      0  -0.460    2.6791  -4.1352   1.1094
 KNZ  O6   O  O2     0  -0.468   -3.3714  -2.4932   0.2411
 KNZ  O7   O  O2     0  -0.463    3.6682  -0.3652  -0.3981
 KNZ  O8   O  O2     0  -0.469   -8.1445   1.2505   0.0384
 KNZ  H1   H  HCH2   0   0.206    8.0982   0.6124  -1.4018
 KNZ  H2   H  HCH2   0   0.229    8.3517   0.1530   0.2727
 KNZ  H3   H  HCH2   0   0.225    7.5888   2.9322  -0.6983
 KNZ  H4   H  HCH2   0   0.219    7.6341   2.4579   0.9892
 KNZ  H5   H  HCH2   0   0.220   10.0366   1.8044   0.7337
 KNZ  H6   H  HCH2   0   0.224    9.9832   2.2143  -0.9562
 KNZ  H7   H  HCR6   0   0.251    4.9101  -4.6317  -0.8828
 KNZ  H8   H  HCR6   0   0.266    8.0188  -1.7318  -0.4619
 KNZ  H9   H  HCR6   0   0.249    7.3202  -4.0423  -0.7193
 KNZ  H10  H  HNH1   0   0.408    2.3776  -2.2795  -1.4015
 KNZ  H11  H  HCH2   0   0.261    5.5742   2.3444  -0.1618
 KNZ  H12  H  HCH2   0   0.225    5.2157   1.4766  -1.6547
 KNZ  H13  H  HCH1   0   0.240    4.1468   0.9033   1.1449
 KNZ  H14  H  HCR6   0   0.290   -2.2766  -4.7655   0.5549
 KNZ  H15  H  HCH2   0   0.231   -3.6381  -0.7724  -0.8841
 KNZ  H16  H  HCH2   0   0.231   -3.5335  -0.5244   0.8647
 KNZ  H17  H  HCH2   0   0.241   -5.7987  -1.9868  -0.5744
 KNZ  H18  H  HCH2   0   0.241   -5.6893  -1.7386   1.1650
 KNZ  H19  H  HCH2   0   0.241   -5.7253   0.7361   0.8239
 KNZ  H20  H  HCH2   0   0.242   -5.8177   0.5016  -0.9184
 KNZ  H21  H  HCH2   0   0.231   -7.9784  -0.6905  -0.6678
 KNZ  H22  H  HCH2   0   0.230   -7.8860  -0.5141   1.0907
 KNZ  H23  H  HCR6   0   0.295  -10.0725  -0.6731   0.2893
 KNZ  H24  H  HCR6   0   0.276  -12.4635  -0.1750   0.3605
 KNZ  H25  H  HCR6   0   0.288  -13.2870   2.1635   0.2065
 KNZ  H26  H  HCR6   0   0.289   -1.4545  -0.5957  -0.1605
 KNZ  H27  H  HCR6   0   0.297    0.9180  -1.0751  -0.1863
 KNZ  N2   N  NH1    0  -0.710    2.8916  -2.8480  -0.7450

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   deloc     1.246  0.020  1.246
 KNZ  C7   O4   deloc     1.249  0.020  1.249
 KNZ  C7   C6   single    1.540  0.020  1.540
 KNZ  C4   N1   single    1.452  0.020  1.452
 KNZ  C4   C5   single    1.522  0.020  1.522
 KNZ  C6   C5   single    1.521  0.020  1.521
 KNZ  N1   C3   single    1.449  0.020  1.449
 KNZ  N1   C8   single    1.383  0.020  1.383
 KNZ  C9   C8   aromatic  1.399  0.020  1.399
 KNZ  C9   C10  aromatic  1.390  0.020  1.390
 KNZ  C3   C1   single    1.517  0.020  1.517
 KNZ  C8   C30  aromatic  1.409  0.020  1.409
 KNZ  O1   C2   deloc     1.241  0.020  1.241
 KNZ  C10  C11  aromatic  1.384  0.020  1.384
 KNZ  C1   C2   single    1.543  0.020  1.543
 KNZ  C1   O7   single    1.416  0.020  1.416
 KNZ  C2   O2   deloc     1.246  0.020  1.246
 KNZ  C30  O7   single    1.346  0.020  1.346
 KNZ  C30  C12  aromatic  1.392  0.020  1.392
 KNZ  C11  C12  aromatic  1.389  0.020  1.389
 KNZ  C12  N2   single    1.413  0.020  1.413
 KNZ  N2   C13  single    1.354  0.020  1.354
 KNZ  O5   C13  double    1.218  0.020  1.218
 KNZ  C13  C14  single    1.490  0.020  1.490
 KNZ  F3   C15  single    1.338  0.020  1.338
 KNZ  C14  C15  aromatic  1.391  0.020  1.391
 KNZ  C14  C29  aromatic  1.393  0.020  1.393
 KNZ  C15  C16  aromatic  1.374  0.020  1.374
 KNZ  C29  C28  aromatic  1.386  0.020  1.386
 KNZ  C16  C17  aromatic  1.398  0.020  1.398
 KNZ  C28  C17  aromatic  1.395  0.020  1.395
 KNZ  C17  O6   single    1.337  0.020  1.337
 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    1.337  0.020  1.337
 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    0.890  0.020  1.040
 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

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   106.23  3.000
 KNZ  H2   C4   N1   107.78  3.000
 KNZ  H1   C4   N1   111.10  3.000
 KNZ  H2   C4   C5   107.64  3.000
 KNZ  H1   C4   C5   109.20  3.000
 KNZ  N1   C4   C5   114.50  3.000
 KNZ  C29  C14  C15  116.95  3.000
 KNZ  C29  C14  C13  121.03  3.000
 KNZ  C15  C14  C13  121.88  3.000
 KNZ  H4   C5   H3   106.77  3.000
 KNZ  H4   C5   C6   109.94  3.000
 KNZ  H3   C5   C6   109.21  3.000
 KNZ  H4   C5   C4   109.52  3.000
 KNZ  H3   C5   C4   110.79  3.000
 KNZ  C6   C5   C4   110.54  3.000
 KNZ  H6   C6   H5   105.03  3.000
 KNZ  H6   C6   C7   107.79  3.000
 KNZ  H5   C6   C7   108.44  3.000
 KNZ  H6   C6   C5   109.58  3.000
 KNZ  H5   C6   C5   109.84  3.000
 KNZ  C7   C6   C5   115.61  3.000
 KNZ  H7   C11  C12  120.09  3.000
 KNZ  H7   C11  C10  121.32  3.000
 KNZ  C12  C11  C10  118.59  3.000
 KNZ  O4   C7   O3   126.34  3.000
 KNZ  O4   C7   C6   115.76  3.000
 KNZ  O3   C7   C6   117.89  3.000
 KNZ  C30  C8   N1   118.95  3.000
 KNZ  C30  C8   C9   117.10  3.000
 KNZ  N1   C8   C9   123.95  3.000
 KNZ  H8   C9   C10  118.30  3.000
 KNZ  H8   C9   C8   120.27  3.000
 KNZ  C10  C9   C8   121.43  3.000
 KNZ  H9   C10  C9   119.04  3.000
 KNZ  H9   C10  C11  120.00  3.000
 KNZ  C9   C10  C11  120.95  3.000
 KNZ  C30  C12  N2   116.81  3.000
 KNZ  N2   C12  C11  122.22  3.000
 KNZ  C30  C12  C11  120.96  3.000
 KNZ  O5   C13  N2   123.56  3.000
 KNZ  O5   C13  C14  122.57  3.000
 KNZ  N2   C13  C14  113.85  3.000
 KNZ  C3   N1   C8   115.27  3.000
 KNZ  C8   N1   C4   118.14  3.000
 KNZ  C3   N1   C4   118.94  3.000
 KNZ  H12  C3   H11  107.58  3.000
 KNZ  H12  C3   C1   110.22  3.000
 KNZ  H11  C3   C1   107.71  3.000
 KNZ  H12  C3   N1   112.17  3.000
 KNZ  H11  C3   N1   109.76  3.000
 KNZ  C1   C3   N1   109.29  3.000
 KNZ  H13  C1   O7   108.82  3.000
 KNZ  H13  C1   C2   108.04  3.000
 KNZ  O7   C1   C2   109.00  3.000
 KNZ  H13  C1   C3   107.86  3.000
 KNZ  O7   C1   C3   110.07  3.000
 KNZ  C2   C1   C3   112.95  3.000
 KNZ  F3   C15  C16  117.99  3.000
 KNZ  C16  C15  C14  122.88  3.000
 KNZ  F3   C15  C14  119.11  3.000
 KNZ  H14  C16  C17  120.44  3.000
 KNZ  H14  C16  C15  120.44  3.000
 KNZ  C17  C16  C15  119.11  3.000
 KNZ  O6   C17  C28  124.59  3.000
 KNZ  O6   C17  C16  115.76  3.000
 KNZ  C28  C17  C16  119.65  3.000
 KNZ  H16  C18  H15  107.74  3.000
 KNZ  H16  C18  O6   110.06  3.000
 KNZ  H15  C18  O6   110.19  3.000
 KNZ  H16  C18  C19  110.37  3.000
 KNZ  H15  C18  C19  110.52  3.000
 KNZ  O6   C18  C19  107.96  3.000
 KNZ  H18  C19  H17  107.21  3.000
 KNZ  H18  C19  C20  109.81  3.000
 KNZ  H17  C19  C20  109.96  3.000
 KNZ  H18  C19  C18  109.36  3.000
 KNZ  H17  C19  C18  109.53  3.000
 KNZ  C20  C19  C18  110.88  3.000
 KNZ  O2   C2   O1   127.87  3.000
 KNZ  O2   C2   C1   114.30  3.000
 KNZ  O1   C2   C1   117.82  3.000
 KNZ  H20  C20  H19  107.23  3.000
 KNZ  H20  C20  C21  109.41  3.000
 KNZ  H19  C20  C21  109.52  3.000
 KNZ  H20  C20  C19  109.96  3.000
 KNZ  H19  C20  C19  109.82  3.000
 KNZ  C21  C20  C19  110.84  3.000
 KNZ  H22  C21  H21  107.75  3.000
 KNZ  H22  C21  O8   109.99  3.000
 KNZ  H21  C21  O8   110.13  3.000
 KNZ  H22  C21  C20  110.57  3.000
 KNZ  H21  C21  C20  110.38  3.000
 KNZ  O8   C21  C20  108.03  3.000
 KNZ  O8   C22  C27  115.75  3.000
 KNZ  C27  C22  C23  118.31  3.000
 KNZ  O8   C22  C23  125.94  3.000
 KNZ  H23  C23  C24  119.22  3.000
 KNZ  H23  C23  C22  120.74  3.000
 KNZ  C24  C23  C22  120.04  3.000
 KNZ  H24  C24  C25  119.40  3.000
 KNZ  H24  C24  C23  119.10  3.000
 KNZ  C25  C24  C23  121.50  3.000
 KNZ  H25  C25  C26  120.21  3.000
 KNZ  H25  C25  C24  121.71  3.000
 KNZ  C26  C25  C24  118.08  3.000
 KNZ  F1   C26  C27  118.40  3.000
 KNZ  F1   C26  C25  120.31  3.000
 KNZ  C27  C26  C25  121.28  3.000
 KNZ  F2   C27  C26  119.88  3.000
 KNZ  C26  C27  C22  120.79  3.000
 KNZ  F2   C27  C22  119.34  3.000
 KNZ  H26  C28  C29  118.84  3.000
 KNZ  H26  C28  C17  121.64  3.000
 KNZ  C29  C28  C17  119.52  3.000
 KNZ  H27  C29  C28  118.21  3.000
 KNZ  H27  C29  C14  119.88  3.000
 KNZ  C28  C29  C14  121.88  3.000
 KNZ  O7   C30  C12  116.22  3.000
 KNZ  C12  C30  C8   120.96  3.000
 KNZ  O7   C30  C8   122.81  3.000
 KNZ  C18  O6   C17  119.21  3.000
 KNZ  C30  O7   C1   116.91  3.000
 KNZ  C22  O8   C21  118.47  3.000
 KNZ  H10  N2   C13  116.96  3.000
 KNZ  H10  N2   C12  116.35  3.000
 KNZ  C13  N2   C12  123.18  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
 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  Var_01    C1   C3   N1   C8     47.72  30.0  1
 KNZ  Var_02    C3   N1   C8   C9    160.53  30.0  1
 KNZ  Var_03    C15  C14  C13  N2    138.20  30.0  2
 KNZ  Var_04    C28  C17  O6   C18    -1.74  30.0  2
 KNZ  Var_05    C27  C22  O8   C21   179.14  30.0  2
 KNZ  Var_06    N1   C4   C5   C6    170.90  30.0  1
 KNZ  Var_07    C19  C18  O6   C17  -178.95  30.0  3
 KNZ  Var_08    H21  C21  O8   C22    59.01  30.0  1
 KNZ  Var_09    C7   C6   C5   C4    178.11  30.0  1
 KNZ  Var_10    O3   C7   C6   C5     -8.70  30.0  3
 KNZ  Var_11    C21  C20  C19  C18   179.40  30.0  1
 KNZ  Var_12    O8   C21  C20  C19   177.97  30.0  3
 KNZ  Var_13    O6   C18  C19  C20   179.80  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-6  C1   0.020
 KNZ  plan-6  C2   0.020
 KNZ  plan-6  O1   0.020
 KNZ  plan-6  O2   0.020

