# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 00:57:35 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]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(OCCCCc4cc(F)ccc4Cl)cc3)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
 KNW  KNW  '(2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid'  ligand  71  41  .  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_KNW
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
 KNW  C4   C   CH2   0  -0.265    7.5574   0.8600  -1.1749
 KNW  C14  C   CR6   0   0.068    0.2651  -3.1755   0.0258
 KNW  C5   C   CH2   0  -0.430    8.1405   1.3276   0.1565
 KNW  C6   C   CH2   0  -0.574    9.6063   1.6958   0.0080
 KNW  C11  C   CR16  0  -0.284    4.8027  -3.2820   0.1484
 KNW  C7   C   C     0   0.505   10.2420   2.1616   1.2882
 KNW  C8   C   CR6   0   0.423    5.7612  -0.7443  -0.6621
 KNW  C9   C   CR16  0  -0.410    6.6470  -1.7862  -0.3537
 KNW  C10  C   CR16  0  -0.318    6.1600  -3.0238   0.0330
 KNW  C12  C   CR6   0   0.271    3.9040  -2.2526  -0.1300
 KNW  C13  C   C     0   0.540    1.7297  -3.4483  -0.0087
 KNW  N1   N   NT    0  -0.517    6.1633   0.4961  -1.0840
 KNW  C3   C   CH2   0  -0.325    5.1869   1.5164  -1.3821
 KNW  C1   C   CH1   0  -0.063    3.9223   1.2592  -0.5742
 KNW  C15  C   CR16  0  -0.289   -0.5803  -4.1852   0.4924
 KNW  C16  C   CR16  0  -0.379   -1.9436  -3.9985   0.5625
 KNW  C17  C   CR6   0   0.435   -2.5114  -2.7889   0.1499
 KNW  C18  C   CH2   0  -0.251   -4.4733  -1.4501  -0.0415
 KNW  C19  C   CH2   0  -0.450   -5.9433  -1.5740   0.2961
 KNW  C2   C   C     0   0.524    2.7864   2.1860  -0.9501
 KNW  C20  C   CH2   0  -0.402   -6.6805  -0.2677   0.0295
 KNW  C21  C   CH2   0  -0.488   -8.1631  -0.3698   0.3919
 KNW  C22  C   CR6   0   0.124   -8.8921   0.9243   0.1777
 KNW  C23  C   CR16  0  -0.328   -9.6103   1.1287  -0.9979
 KNW  C24  C   CR6   0   0.422  -10.2599   2.3264  -1.2179
 KNW  C25  C   CR16  0  -0.401  -10.2297   3.3586  -0.3020
 KNW  C26  C   CR16  0  -0.108   -9.5169   3.1701   0.8714
 KNW  C27  C   CR6   0  -0.122   -8.8603   1.9704   1.0995
 KNW  C28  C   CR16  0  -0.384   -1.6838  -1.7836  -0.3480
 KNW  C29  C   CR16  0  -0.273   -0.3126  -1.9835  -0.4032
 KNW  C30  C   CR6   0   0.157    4.3910  -1.0119  -0.5403
 KNW  F1   F   F     0  -0.356  -10.9457   2.4897  -2.3590
 KNW  O1   O   O     0  -0.542    1.7106   1.8174  -1.3339
 KNW  O2   O   OH1   0  -0.581    3.1392   3.4496  -0.7836
 KNW  O3   O   O     0  -0.503    9.6759   2.2707   2.3472
 KNW  O4   O   OH1   0  -0.467   11.5296   2.4496   1.1224
 KNW  O5   O   O     0  -0.590    2.1634  -4.5881  -0.0161
 KNW  O6   O   O2    0  -0.448   -3.8416  -2.6867   0.2647
 KNW  O7   O   O2    0  -0.446    3.4672  -0.0477  -0.8167
 KNW  CL1  CL  CL    0  -0.120   -7.9836   1.7892   2.5881
 KNW  H1   H   HCH2  0   0.197    7.6482   1.6545  -1.9189
 KNW  H2   H   HCH2  0   0.252    8.1356   0.0226  -1.5728
 KNW  H3   H   HCH2  0   0.236    7.5696   2.1885   0.5133
 KNW  H4   H   HCH2  0   0.253    8.0244   0.5391   0.9033
 KNW  H5   H   HCH2  0   0.234   10.1838   0.8451  -0.3685
 KNW  H6   H   HCH2  0   0.260    9.7333   2.4869  -0.7384
 KNW  H7   H   HCR6  0   0.282    4.4575  -4.2497   0.4703
 KNW  H8   H   HCR6  0   0.289    7.7158  -1.6381  -0.4158
 KNW  H9   H   HCR6  0   0.255    6.8656  -3.8125   0.2598
 KNW  H10  H   HNH1  0   0.428    2.0468  -1.4517   0.0485
 KNW  H11  H   HCH2  0   0.245    5.5941   2.4917  -1.1126
 KNW  H12  H   HCH2  0   0.296    4.9460   1.5440  -2.4518
 KNW  H13  H   HCH1  0   0.324    4.1409   1.3990   0.4942
 KNW  H14  H   HCR6  0   0.269   -0.1623  -5.1272   0.8210
 KNW  H15  H   HCR6  0   0.279   -2.5830  -4.7852   0.9431
 KNW  H16  H   HCH2  0   0.263   -4.3433  -1.2092  -1.1024
 KNW  H17  H   HCH2  0   0.231   -4.0196  -0.6406   0.5415
 KNW  H18  H   HCH2  0   0.252   -6.3917  -2.3804  -0.2910
 KNW  H19  H   HCH2  0   0.215   -6.0514  -1.8455   1.3502
 KNW  H20  H   HCH2  0   0.197   -6.2149   0.5385   0.6025
 KNW  H21  H   HCH2  0   0.251   -6.5864   0.0076  -1.0250
 KNW  H22  H   HCH2  0   0.248   -8.6285  -1.1465  -0.2184
 KNW  H23  H   HCH2  0   0.225   -8.2637  -0.6905   1.4313
 KNW  H24  H   HCR6  0   0.286   -9.6601   0.3432  -1.7419
 KNW  H25  H   HCR6  0   0.258  -10.7488   4.2887  -0.4915
 KNW  H26  H   HCR6  0   0.302   -9.4766   3.9615   1.6071
 KNW  H27  H   HCR6  0   0.296   -2.0845  -0.8450  -0.7042
 KNW  H28  H   HCR6  0   0.255    0.2861  -1.1814  -0.8201
 KNW  H29  H   HOH1  0   0.525    2.4092   4.0405  -1.0243
 KNW  H30  H   HOH1  0   0.487   11.9128   2.7449   1.9619
 KNW  N2   N   NH1   0  -0.741    2.5142  -2.3428  -0.0073

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
 KNW  O3   C7   double    1.206  0.020  1.206
 KNW  C7   O4   single    1.330  0.020  1.330
 KNW  C7   C6   single    1.503  0.020  1.503
 KNW  C4   N1   single    1.444  0.020  1.444
 KNW  C4   C5   single    1.527  0.020  1.527
 KNW  C6   C5   single    1.519  0.020  1.519
 KNW  C9   C10  aromatic  1.385  0.020  1.385
 KNW  C9   C8   aromatic  1.402  0.020  1.402
 KNW  N1   C3   single    1.443  0.020  1.443
 KNW  N1   C8   single    1.371  0.020  1.371
 KNW  C10  C11  aromatic  1.387  0.020  1.387
 KNW  C3   C1   single    1.522  0.020  1.522
 KNW  C8   C30  aromatic  1.401  0.020  1.401
 KNW  O1   C2   double    1.200  0.020  1.200
 KNW  C1   C2   single    1.513  0.020  1.513
 KNW  C1   O7   single    1.405  0.020  1.405
 KNW  C11  C12  aromatic  1.395  0.020  1.395
 KNW  C30  C12  aromatic  1.395  0.020  1.395
 KNW  C30  O7   single    1.364  0.020  1.364
 KNW  C2   O2   single    1.322  0.020  1.322
 KNW  C12  N2   single    1.398  0.020  1.398
 KNW  N2   C13  single    1.356  0.020  1.356
 KNW  O5   C13  double    1.220  0.020  1.220
 KNW  C13  C14  single    1.490  0.020  1.490
 KNW  C14  C15  aromatic  1.397  0.020  1.397
 KNW  C14  C29  aromatic  1.392  0.020  1.392
 KNW  C15  C16  aromatic  1.378  0.020  1.378
 KNW  C29  C28  aromatic  1.387  0.020  1.387
 KNW  C16  C17  aromatic  1.399  0.020  1.399
 KNW  C28  C17  aromatic  1.394  0.020  1.394
 KNW  C17  O6   single    1.339  0.020  1.339
 KNW  O6   C18  single    1.422  0.020  1.422
 KNW  C18  C19  single    1.513  0.020  1.513
 KNW  C19  C20  single    1.523  0.020  1.523
 KNW  C20  C21  single    1.530  0.020  1.530
 KNW  CL1  C27  single    1.737  0.020  1.737
 KNW  C21  C22  single    1.501  0.020  1.501
 KNW  C27  C22  aromatic  1.395  0.020  1.395
 KNW  C27  C26  aromatic  1.386  0.020  1.386
 KNW  C22  C23  aromatic  1.393  0.020  1.393
 KNW  C26  C25  aromatic  1.386  0.020  1.386
 KNW  C23  C24  aromatic  1.380  0.020  1.380
 KNW  C25  C24  aromatic  1.380  0.020  1.380
 KNW  C24  F1   single    1.341  0.020  1.341
 KNW  C4   H1   single    0.970  0.020  1.090
 KNW  C4   H2   single    0.970  0.020  1.090
 KNW  C5   H3   single    0.970  0.020  1.090
 KNW  C5   H4   single    0.970  0.020  1.090
 KNW  C6   H5   single    0.970  0.020  1.090
 KNW  C6   H6   single    0.970  0.020  1.090
 KNW  C11  H7   single    0.930  0.020  1.080
 KNW  C9   H8   single    0.930  0.020  1.080
 KNW  C10  H9   single    0.930  0.020  1.080
 KNW  N2   H10  single    0.860  0.020  1.020
 KNW  C3   H11  single    0.970  0.020  1.090
 KNW  C3   H12  single    0.970  0.020  1.090
 KNW  C1   H13  single    0.970  0.020  1.090
 KNW  C15  H14  single    0.930  0.020  1.080
 KNW  C16  H15  single    0.930  0.020  1.080
 KNW  C18  H16  single    0.970  0.020  1.090
 KNW  C18  H17  single    0.970  0.020  1.090
 KNW  C19  H18  single    0.970  0.020  1.090
 KNW  C19  H19  single    0.970  0.020  1.090
 KNW  C20  H20  single    0.970  0.020  1.090
 KNW  C20  H21  single    0.970  0.020  1.090
 KNW  C21  H22  single    0.970  0.020  1.090
 KNW  C21  H23  single    0.970  0.020  1.090
 KNW  C23  H24  single    0.930  0.020  1.080
 KNW  C25  H25  single    0.930  0.020  1.080
 KNW  C26  H26  single    0.930  0.020  1.080
 KNW  C28  H27  single    0.930  0.020  1.080
 KNW  C29  H28  single    0.930  0.020  1.080
 KNW  O2   H29  single    0.850  0.020  0.980
 KNW  O4   H30  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
 KNW  H2   C4   H1   105.39  3.000
 KNW  H2   C4   N1   109.93  3.000
 KNW  H1   C4   N1   107.85  3.000
 KNW  H2   C4   C5   110.50  3.000
 KNW  H1   C4   C5   109.84  3.000
 KNW  N1   C4   C5   113.02  3.000
 KNW  C29  C14  C15  118.07  3.000
 KNW  C29  C14  C13  123.87  3.000
 KNW  C15  C14  C13  118.04  3.000
 KNW  H4   C5   H3   106.86  3.000
 KNW  H4   C5   C6   110.15  3.000
 KNW  H3   C5   C6   110.19  3.000
 KNW  H4   C5   C4   109.54  3.000
 KNW  H3   C5   C4   109.05  3.000
 KNW  C6   C5   C4   110.95  3.000
 KNW  H6   C6   H5   105.41  3.000
 KNW  H6   C6   C7   107.92  3.000
 KNW  H5   C6   C7   108.08  3.000
 KNW  H6   C6   C5   110.72  3.000
 KNW  H5   C6   C5   110.75  3.000
 KNW  C7   C6   C5   113.58  3.000
 KNW  H7   C11  C12  121.10  3.000
 KNW  H7   C11  C10  120.40  3.000
 KNW  C12  C11  C10  118.48  3.000
 KNW  O4   C7   O3   122.99  3.000
 KNW  O4   C7   C6   111.74  3.000
 KNW  O3   C7   C6   125.27  3.000
 KNW  C30  C8   N1   119.11  3.000
 KNW  C30  C8   C9   117.18  3.000
 KNW  N1   C8   C9   123.71  3.000
 KNW  H8   C9   C10  119.09  3.000
 KNW  H8   C9   C8   120.69  3.000
 KNW  C10  C9   C8   120.23  3.000
 KNW  H9   C10  C9   118.72  3.000
 KNW  H9   C10  C11  119.02  3.000
 KNW  C9   C10  C11  122.26  3.000
 KNW  C30  C12  N2   115.49  3.000
 KNW  N2   C12  C11  125.13  3.000
 KNW  C30  C12  C11  119.36  3.000
 KNW  O5   C13  N2   123.80  3.000
 KNW  O5   C13  C14  121.38  3.000
 KNW  N2   C13  C14  114.80  3.000
 KNW  C3   N1   C8   120.32  3.000
 KNW  C8   N1   C4   122.06  3.000
 KNW  C3   N1   C4   117.53  3.000
 KNW  H12  C3   H11  107.48  3.000
 KNW  H12  C3   C1   109.84  3.000
 KNW  H11  C3   C1   109.27  3.000
 KNW  H12  C3   N1   111.58  3.000
 KNW  H11  C3   N1   109.18  3.000
 KNW  C1   C3   N1   109.45  3.000
 KNW  H13  C1   O7   110.51  3.000
 KNW  H13  C1   C2   108.22  3.000
 KNW  O7   C1   C2   106.48  3.000
 KNW  H13  C1   C3   109.21  3.000
 KNW  O7   C1   C3   109.55  3.000
 KNW  C2   C1   C3   112.84  3.000
 KNW  H14  C15  C16  119.01  3.000
 KNW  H14  C15  C14  119.80  3.000
 KNW  C16  C15  C14  121.18  3.000
 KNW  H15  C16  C17  119.49  3.000
 KNW  H15  C16  C15  120.25  3.000
 KNW  C17  C16  C15  120.26  3.000
 KNW  O6   C17  C28  124.42  3.000
 KNW  O6   C17  C16  116.36  3.000
 KNW  C28  C17  C16  119.21  3.000
 KNW  H17  C18  H16  107.67  3.000
 KNW  H17  C18  O6   110.12  3.000
 KNW  H16  C18  O6   110.30  3.000
 KNW  H17  C18  C19  110.12  3.000
 KNW  H16  C18  C19  110.44  3.000
 KNW  O6   C18  C19  108.20  3.000
 KNW  H19  C19  H18  107.09  3.000
 KNW  H19  C19  C20  109.49  3.000
 KNW  H18  C19  C20  109.87  3.000
 KNW  H19  C19  C18  109.34  3.000
 KNW  H18  C19  C18  109.81  3.000
 KNW  C20  C19  C18  111.15  3.000
 KNW  O2   C2   O1   124.95  3.000
 KNW  O2   C2   C1   110.71  3.000
 KNW  O1   C2   C1   124.34  3.000
 KNW  H21  C20  H20  106.44  3.000
 KNW  H21  C20  C21  109.18  3.000
 KNW  H20  C20  C21  109.74  3.000
 KNW  H21  C20  C19  110.05  3.000
 KNW  H20  C20  C19  109.55  3.000
 KNW  C21  C20  C19  111.73  3.000
 KNW  H23  C21  H22  106.49  3.000
 KNW  H23  C21  C22  110.13  3.000
 KNW  H22  C21  C22  109.06  3.000
 KNW  H23  C21  C20  109.53  3.000
 KNW  H22  C21  C20  109.16  3.000
 KNW  C22  C21  C20  112.30  3.000
 KNW  C27  C22  C23  117.35  3.000
 KNW  C23  C22  C21  119.84  3.000
 KNW  C27  C22  C21  122.78  3.000
 KNW  H24  C23  C24  119.89  3.000
 KNW  H24  C23  C22  119.80  3.000
 KNW  C24  C23  C22  120.31  3.000
 KNW  F1   C24  C25  118.99  3.000
 KNW  F1   C24  C23  118.81  3.000
 KNW  C25  C24  C23  122.20  3.000
 KNW  H25  C25  C26  120.80  3.000
 KNW  H25  C25  C24  121.08  3.000
 KNW  C26  C25  C24  118.12  3.000
 KNW  H26  C26  C27  120.25  3.000
 KNW  H26  C26  C25  119.71  3.000
 KNW  C27  C26  C25  120.04  3.000
 KNW  CL1  C27  C26  118.05  3.000
 KNW  C26  C27  C22  121.97  3.000
 KNW  CL1  C27  C22  119.97  3.000
 KNW  H27  C28  C29  118.59  3.000
 KNW  H27  C28  C17  121.59  3.000
 KNW  C29  C28  C17  119.82  3.000
 KNW  H28  C29  C28  117.04  3.000
 KNW  H28  C29  C14  121.52  3.000
 KNW  C28  C29  C14  121.43  3.000
 KNW  O7   C30  C12  116.88  3.000
 KNW  O7   C30  C8   120.65  3.000
 KNW  C12  C30  C8   122.48  3.000
 KNW  H29  O2   C2   110.50  3.000
 KNW  H30  O4   C7   109.94  3.000
 KNW  C18  O6   C17  119.29  3.000
 KNW  C30  O7   C1   113.79  3.000
 KNW  H10  N2   C13  116.92  3.000
 KNW  H10  N2   C12  114.13  3.000
 KNW  C13  N2   C12  128.89  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
 KNW  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 KNW  CONST_02  C17  C28  C29  C14     0.00   0.0  0
 KNW  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 KNW  CONST_04  C8   C30  C12  C11     0.00   0.0  0
 KNW  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 KNW  CONST_06  C12  C30  C8   C9      0.00   0.0  0
 KNW  CONST_07  C30  C8   C9   C10     0.00   0.0  0
 KNW  CONST_08  C30  C12  C11  C10     0.00   0.0  0
 KNW  CONST_09  C28  C29  C14  C15     0.00   0.0  0
 KNW  CONST_10  C28  C17  C16  C15     0.00   0.0  0
 KNW  CONST_11  C29  C14  C15  C16     0.00   0.0  0
 KNW  CONST_12  C29  C28  C17  C16     0.00   0.0  0
 KNW  CONST_13  C25  C26  C27  C22     0.00   0.0  0
 KNW  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 KNW  CONST_15  C26  C27  C22  C23     0.00   0.0  0
 KNW  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 KNW  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 KNW  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 KNW  CONST_19  N2   C12  C30  C8    180.00   0.0  0
 KNW  CONST_20  N2   C12  C11  C10   180.00   0.0  0
 KNW  CONST_21  C16  C15  C14  C13   180.00   0.0  0
 KNW  CONST_22  C28  C29  C14  C13   180.00   0.0  0
 KNW  CONST_23  O7   C30  C12  N2      0.00   0.0  0
 KNW  CONST_24  O6   C17  C16  C15   180.00   0.0  0
 KNW  CONST_25  C26  C27  C22  C21   180.00   0.0  0
 KNW  CONST_26  C24  C23  C22  C21   180.00   0.0  0
 KNW  CONST_27  F1   C24  C23  C22   180.00   0.0  0
 KNW  CONST_28  CL1  C27  C22  C23   180.00   0.0  0
 KNW  CONST_29  CL1  C27  C26  C25   180.00   0.0  0
 KNW  CONST_30  F1   C24  C25  C26   180.00   0.0  0
 KNW  CONST_31  O6   C17  C28  C29   180.00   0.0  0
 KNW  CONST_32  H15  C16  C15  C14   180.00   0.0  0
 KNW  CONST_33  H27  C28  C29  C14   180.00   0.0  0
 KNW  CONST_34  H8   C9   C10  C11   180.00   0.0  0
 KNW  CONST_35  H9   C10  C9   C8    180.00   0.0  0
 KNW  CONST_36  H7   C11  C10  C9    180.00   0.0  0
 KNW  CONST_37  H28  C29  C14  C15   180.00   0.0  0
 KNW  CONST_38  H14  C15  C16  C17   180.00   0.0  0
 KNW  CONST_39  H26  C26  C27  C22   180.00   0.0  0
 KNW  CONST_40  H25  C25  C24  C23   180.00   0.0  0
 KNW  CONST_41  H24  C23  C24  C25   180.00   0.0  0
 KNW  CONST_42  C12  N2   C13  C14   180.00   0.0  0
 KNW  CONST_46  O5   C13  N2   C12     0.00   0.0  0
 KNW  CONST_47  H29  O2   C2   C1    180.00   0.0  0
 KNW  CONST_48  H30  O4   C7   C6    180.00   0.0  0
 KNW  Var_01    C1   C3   N1   C8     26.57  30.0  1
 KNW  Var_02    C3   N1   C8   C9    179.99  30.0  1
 KNW  Var_03    C15  C14  C13  N2   -157.84  30.0  2
 KNW  Var_04    C28  C17  O6   C18    -4.84  30.0  2
 KNW  Var_05    C27  C22  C21  C20   -81.05  30.0  2
 KNW  Var_06    N1   C4   C5   C6    179.92  30.0  1
 KNW  Var_07    C19  C18  O6   C17  -174.73  30.0  3
 KNW  Var_08    C22  C21  C20  C19   178.08  30.0  3
 KNW  Var_09    C7   C6   C5   C4   -179.82  30.0  1
 KNW  Var_10    O3   C7   C6   C5     -1.28  30.0  3
 KNW  Var_11    C21  C20  C19  C18  -178.89  30.0  3
 KNW  Var_12    O6   C18  C19  C20   178.40  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
 KNW  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
 KNW  plan-1  C14  0.020
 KNW  plan-1  C13  0.020
 KNW  plan-1  C15  0.020
 KNW  plan-1  C16  0.020
 KNW  plan-1  C17  0.020
 KNW  plan-1  C28  0.020
 KNW  plan-1  C29  0.020
 KNW  plan-1  O6   0.020
 KNW  plan-1  H14  0.020
 KNW  plan-1  H15  0.020
 KNW  plan-1  H27  0.020
 KNW  plan-1  H28  0.020
 KNW  plan-2  C21  0.020
 KNW  plan-2  C22  0.020
 KNW  plan-2  C23  0.020
 KNW  plan-2  C24  0.020
 KNW  plan-2  C25  0.020
 KNW  plan-2  C26  0.020
 KNW  plan-2  C27  0.020
 KNW  plan-2  F1   0.020
 KNW  plan-2  CL1  0.020
 KNW  plan-2  H24  0.020
 KNW  plan-2  H25  0.020
 KNW  plan-2  H26  0.020
 KNW  plan-3  C11  0.020
 KNW  plan-3  C8   0.020
 KNW  plan-3  C9   0.020
 KNW  plan-3  C10  0.020
 KNW  plan-3  C12  0.020
 KNW  plan-3  N1   0.020
 KNW  plan-3  C30  0.020
 KNW  plan-3  O7   0.020
 KNW  plan-3  H7   0.020
 KNW  plan-3  H8   0.020
 KNW  plan-3  H9   0.020
 KNW  plan-3  N2   0.020
 KNW  plan-4  C14  0.020
 KNW  plan-4  C12  0.020
 KNW  plan-4  C13  0.020
 KNW  plan-4  O5   0.020
 KNW  plan-4  H10  0.020
 KNW  plan-4  N2   0.020
 KNW  plan-5  C6   0.020
 KNW  plan-5  C7   0.020
 KNW  plan-5  O3   0.020
 KNW  plan-5  O4   0.020
 KNW  plan-5  H30  0.020
 KNW  plan-6  C1   0.020
 KNW  plan-6  C2   0.020
 KNW  plan-6  O1   0.020
 KNW  plan-6  O2   0.020
 KNW  plan-6  H29  0.020

