# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 08:18:30 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  69  41  .  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_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  -0.253    7.5908   0.4739  -0.4263
 KNW  C14  C   CR6    0  -0.066    0.1759  -3.3579   0.2821
 KNW  C5   C   CH2    0  -0.460    8.0116   1.9354  -0.4477
 KNW  C6   C   CH2    0  -0.584    9.5218   2.0602  -0.5741
 KNW  C11  C   CR16   0  -0.355    4.7230  -3.6772   0.3117
 KNW  C7   C   C      0   0.416   10.0612   3.4991  -0.6780
 KNW  C8   C   CR6    0   0.356    5.7452  -1.0458   0.0165
 KNW  C9   C   CR16   0  -0.391    6.5993  -2.1452   0.1766
 KNW  C10  C   CR16   0  -0.258    6.0860  -3.4241   0.3320
 KNW  C12  C   CR6    0   0.260    3.8543  -2.6001   0.1469
 KNW  C13  C   C      0   0.528    1.6262  -3.6845   0.4058
 KNW  N1   N   NT     0  -0.530    6.1853   0.2582  -0.1248
 KNW  C3   C   CH2    0  -0.303    5.2130   1.2014  -0.6423
 KNW  C1   C   CH1    0  -0.110    3.8878   0.9932   0.0609
 KNW  C15  C   CR16   0  -0.249   -0.7339  -4.4146   0.1946
 KNW  C16  C   CR16   0  -0.337   -2.0873  -4.1836   0.0717
 KNW  C17  C   CR6    0   0.395   -2.5802  -2.8752   0.0505
 KNW  C18  C   CH2    0  -0.177   -4.4714  -1.4336  -0.0515
 KNW  C19  C   CH2    0  -0.460   -5.9707  -1.5598  -0.2107
 KNW  C2   C   C      0   0.390    2.7799   1.9622  -0.3987
 KNW  C20  C   CH2    0  -0.425   -6.6473  -0.1968  -0.1210
 KNW  C21  C   CH2    0  -0.511   -8.1573  -0.2987  -0.3423
 KNW  C22  C   CR6    0   0.240   -8.8405   1.0321  -0.2231
 KNW  C23  C   CR16   0  -0.491   -9.1263   1.7661  -1.3720
 KNW  C24  C   CR6    0   0.559   -9.7268   3.0048  -1.2759
 KNW  C25  C   CR16   0  -0.439  -10.0669   3.5647  -0.0609
 KNW  C26  C   CR16   0  -0.174   -9.7861   2.8468   1.0907
 KNW  C27  C   CR6    0  -0.143   -9.1813   1.6021   1.0027
 KNW  C28  C   CR16   0  -0.369   -1.6866  -1.8105   0.1593
 KNW  C29  C   CR16   0  -0.285   -0.3270  -2.0588   0.2698
 KNW  C30  C   CR6    0   0.212    4.3674  -1.3076   0.0082
 KNW  F1   F   F      0  -0.312   -9.9902   3.6841  -2.4021
 KNW  O1   O   O      0  -0.581    1.6561   1.4807  -0.6065
 KNW  O2   O   OC    -1  -0.607    3.1321   3.1543  -0.4775
 KNW  O3   O   O      0  -0.607    9.2350   4.4322  -0.6892
 KNW  O4   O   OC    -1  -0.632   11.3035   3.6098  -0.7446
 KNW  O5   O   O      0  -0.473    2.0040  -4.7868   0.7737
 KNW  O6   O   O2     0  -0.469   -3.9071  -2.7392  -0.0729
 KNW  O7   O   O2     0  -0.492    3.4450  -0.3331  -0.1572
 KNW  CL1  CL  CL     0  -0.130   -8.8565   0.7445   2.4782
 KNW  H1   H   HCH2   0   0.207    7.8628   0.0060  -1.3850
 KNW  H2   H   HCH2   0   0.228    8.1843  -0.0305   0.3407
 KNW  H3   H   HCH2   0   0.225    7.5409   2.4587  -1.2815
 KNW  H4   H   HCH2   0   0.220    7.6715   2.4279   0.4672
 KNW  H5   H   HCH2   0   0.222   10.0102   1.5729   0.2773
 KNW  H6   H   HCH2   0   0.222    9.8660   1.5042  -1.4543
 KNW  H7   H   HCR6   0   0.265    4.3505  -4.6826   0.4175
 KNW  H8   H   HCR6   0   0.263    7.6712  -2.0126   0.1775
 KNW  H9   H   HCR6   0   0.248    6.7738  -4.2507   0.4541
 KNW  H10  H   HNH1   0   0.423    2.0351  -1.8222  -0.2607
 KNW  H11  H   HCH2   0   0.258    5.5440   2.2152  -0.4376
 KNW  H12  H   HCH2   0   0.224    5.0820   1.1082  -1.7307
 KNW  H13  H   HCH1   0   0.241    4.0467   1.1435   1.1392
 KNW  H14  H   HCR6   0   0.260   -0.3743  -5.4348   0.2142
 KNW  H15  H   HCR6   0   0.268   -2.7781  -5.0131  -0.0086
 KNW  H16  H   HCH2   0   0.228   -4.0544  -0.8282  -0.8636
 KNW  H17  H   HCH2   0   0.227   -4.2249  -0.9372   0.8938
 KNW  H18  H   HCH2   0   0.236   -6.1994  -2.0237  -1.1742
 KNW  H19  H   HCH2   0   0.236   -6.3693  -2.2169   0.5672
 KNW  H20  H   HCH2   0   0.232   -6.4447   0.2460   0.8577
 KNW  H21  H   HCH2   0   0.235   -6.2212   0.4830  -0.8646
 KNW  H22  H   HCH2   0   0.257   -8.3461  -0.7025  -1.3388
 KNW  H23  H   HCH2   0   0.250   -8.5855  -1.0089   0.3688
 KNW  H24  H   HCR6   0   0.281   -8.8781   1.3595  -2.3448
 KNW  H25  H   HCR6   0   0.289  -10.5414   4.5353  -0.0063
 KNW  H26  H   HCR6   0   0.289  -10.0395   3.2618   2.0563
 KNW  H27  H   HCR6   0   0.288   -2.0277  -0.7847   0.1634
 KNW  H28  H   HCR6   0   0.253    0.3203  -1.1941   0.3665
 KNW  N2   N   NH1    0  -0.759    2.4600  -2.6769   0.0636

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   deloc     1.246  0.020  1.246
 KNW  C7   O4   deloc     1.249  0.020  1.249
 KNW  C7   C6   single    1.540  0.020  1.540
 KNW  C4   N1   single    1.454  0.020  1.454
 KNW  C4   C5   single    1.521  0.020  1.521
 KNW  C6   C5   single    1.521  0.020  1.521
 KNW  C9   C10  aromatic  1.387  0.020  1.387
 KNW  C9   C8   aromatic  1.401  0.020  1.401
 KNW  N1   C3   single    1.450  0.020  1.450
 KNW  N1   C8   single    1.383  0.020  1.383
 KNW  C10  C11  aromatic  1.386  0.020  1.386
 KNW  C3   C1   single    1.515  0.020  1.515
 KNW  C8   C30  aromatic  1.403  0.020  1.403
 KNW  O1   C2   deloc     1.240  0.020  1.240
 KNW  C1   C2   single    1.542  0.020  1.542
 KNW  C1   O7   single    1.415  0.020  1.415
 KNW  C11  C12  aromatic  1.394  0.020  1.394
 KNW  C30  C12  aromatic  1.398  0.020  1.398
 KNW  C30  O7   single    1.352  0.020  1.352
 KNW  C2   O2   deloc     1.246  0.020  1.246
 KNW  C12  N2   single    1.399  0.020  1.399
 KNW  N2   C13  single    1.352  0.020  1.352
 KNW  O5   C13  double    1.222  0.020  1.222
 KNW  C13  C14  single    1.492  0.020  1.492
 KNW  C14  C15  aromatic  1.397  0.020  1.397
 KNW  C14  C29  aromatic  1.393  0.020  1.393
 KNW  C15  C16  aromatic  1.378  0.020  1.378
 KNW  C29  C28  aromatic  1.387  0.020  1.387
 KNW  C16  C17  aromatic  1.398  0.020  1.398
 KNW  C28  C17  aromatic  1.394  0.020  1.394
 KNW  C17  O6   single    1.340  0.020  1.340
 KNW  O6   C18  single    1.422  0.020  1.422
 KNW  C18  C19  single    1.513  0.020  1.513
 KNW  C19  C20  single    1.524  0.020  1.524
 KNW  C20  C21  single    1.529  0.020  1.529
 KNW  CL1  C27  single    1.737  0.020  1.737
 KNW  C21  C22  single    1.501  0.020  1.501
 KNW  C27  C22  aromatic  1.394  0.020  1.394
 KNW  C27  C26  aromatic  1.387  0.020  1.387
 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

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   106.31  3.000
 KNW  H2   C4   N1   108.12  3.000
 KNW  H1   C4   N1   110.88  3.000
 KNW  H2   C4   C5   107.64  3.000
 KNW  H1   C4   C5   109.13  3.000
 KNW  N1   C4   C5   114.39  3.000
 KNW  C29  C14  C15  118.02  3.000
 KNW  C29  C14  C13  123.77  3.000
 KNW  C15  C14  C13  118.21  3.000
 KNW  H4   C5   H3   106.82  3.000
 KNW  H4   C5   C6   109.97  3.000
 KNW  H3   C5   C6   109.00  3.000
 KNW  H4   C5   C4   109.57  3.000
 KNW  H3   C5   C4   110.62  3.000
 KNW  C6   C5   C4   110.78  3.000
 KNW  H6   C6   H5   104.97  3.000
 KNW  H6   C6   C7   108.03  3.000
 KNW  H5   C6   C7   108.16  3.000
 KNW  H6   C6   C5   109.69  3.000
 KNW  H5   C6   C5   109.98  3.000
 KNW  C7   C6   C5   115.47  3.000
 KNW  H7   C11  C12  121.16  3.000
 KNW  H7   C11  C10  120.58  3.000
 KNW  C12  C11  C10  118.26  3.000
 KNW  O4   C7   O3   126.34  3.000
 KNW  O4   C7   C6   115.77  3.000
 KNW  O3   C7   C6   117.89  3.000
 KNW  C30  C8   N1   119.20  3.000
 KNW  C30  C8   C9   116.93  3.000
 KNW  N1   C8   C9   123.87  3.000
 KNW  H8   C9   C10  118.72  3.000
 KNW  H8   C9   C8   120.57  3.000
 KNW  C10  C9   C8   120.71  3.000
 KNW  H9   C10  C9   118.80  3.000
 KNW  H9   C10  C11  119.14  3.000
 KNW  C9   C10  C11  122.05  3.000
 KNW  C30  C12  N2   114.25  3.000
 KNW  N2   C12  C11  125.87  3.000
 KNW  C30  C12  C11  119.85  3.000
 KNW  O5   C13  N2   123.92  3.000
 KNW  O5   C13  C14  121.53  3.000
 KNW  N2   C13  C14  114.55  3.000
 KNW  C3   N1   C8   115.86  3.000
 KNW  C8   N1   C4   117.95  3.000
 KNW  C3   N1   C4   118.54  3.000
 KNW  H12  C3   H11  107.57  3.000
 KNW  H12  C3   C1   110.09  3.000
 KNW  H11  C3   C1   107.91  3.000
 KNW  H12  C3   N1   112.20  3.000
 KNW  H11  C3   N1   109.61  3.000
 KNW  C1   C3   N1   109.36  3.000
 KNW  H13  C1   O7   108.92  3.000
 KNW  H13  C1   C2   108.06  3.000
 KNW  O7   C1   C2   108.55  3.000
 KNW  H13  C1   C3   108.05  3.000
 KNW  O7   C1   C3   109.33  3.000
 KNW  C2   C1   C3   113.82  3.000
 KNW  H14  C15  C16  119.08  3.000
 KNW  H14  C15  C14  119.71  3.000
 KNW  C16  C15  C14  121.20  3.000
 KNW  H15  C16  C17  119.40  3.000
 KNW  H15  C16  C15  120.31  3.000
 KNW  C17  C16  C15  120.29  3.000
 KNW  O6   C17  C28  124.36  3.000
 KNW  O6   C17  C16  116.46  3.000
 KNW  C28  C17  C16  119.17  3.000
 KNW  H17  C18  H16  107.66  3.000
 KNW  H17  C18  O6   109.85  3.000
 KNW  H16  C18  O6   110.19  3.000
 KNW  H17  C18  C19  110.57  3.000
 KNW  H16  C18  C19  110.20  3.000
 KNW  O6   C18  C19  108.36  3.000
 KNW  H19  C19  H18  107.19  3.000
 KNW  H19  C19  C20  109.49  3.000
 KNW  H18  C19  C20  109.77  3.000
 KNW  H19  C19  C18  109.66  3.000
 KNW  H18  C19  C18  109.59  3.000
 KNW  C20  C19  C18  111.05  3.000
 KNW  O2   C2   O1   128.11  3.000
 KNW  O2   C2   C1   114.66  3.000
 KNW  O1   C2   C1   117.19  3.000
 KNW  H21  C20  H20  106.54  3.000
 KNW  H21  C20  C21  109.12  3.000
 KNW  H20  C20  C21  109.85  3.000
 KNW  H21  C20  C19  110.05  3.000
 KNW  H20  C20  C19  109.43  3.000
 KNW  C21  C20  C19  111.72  3.000
 KNW  H23  C21  H22  106.62  3.000
 KNW  H23  C21  C22  110.26  3.000
 KNW  H22  C21  C22  108.77  3.000
 KNW  H23  C21  C20  109.64  3.000
 KNW  H22  C21  C20  109.12  3.000
 KNW  C22  C21  C20  112.26  3.000
 KNW  C27  C22  C23  117.36  3.000
 KNW  C23  C22  C21  119.68  3.000
 KNW  C27  C22  C21  122.93  3.000
 KNW  H24  C23  C24  119.95  3.000
 KNW  H24  C23  C22  119.73  3.000
 KNW  C24  C23  C22  120.32  3.000
 KNW  F1   C24  C25  119.03  3.000
 KNW  F1   C24  C23  118.78  3.000
 KNW  C25  C24  C23  122.19  3.000
 KNW  H25  C25  C26  120.78  3.000
 KNW  H25  C25  C24  121.10  3.000
 KNW  C26  C25  C24  118.12  3.000
 KNW  H26  C26  C27  120.23  3.000
 KNW  H26  C26  C25  119.72  3.000
 KNW  C27  C26  C25  120.05  3.000
 KNW  CL1  C27  C26  118.08  3.000
 KNW  C26  C27  C22  121.97  3.000
 KNW  CL1  C27  C22  119.95  3.000
 KNW  H27  C28  C29  118.62  3.000
 KNW  H27  C28  C17  121.51  3.000
 KNW  C29  C28  C17  119.86  3.000
 KNW  H28  C29  C28  116.72  3.000
 KNW  H28  C29  C14  121.82  3.000
 KNW  C28  C29  C14  121.44  3.000
 KNW  O7   C30  C12  115.36  3.000
 KNW  O7   C30  C8   122.44  3.000
 KNW  C12  C30  C8   122.19  3.000
 KNW  C18  O6   C17  119.00  3.000
 KNW  C30  O7   C1   116.31  3.000
 KNW  H10  N2   C13  116.97  3.000
 KNW  H10  N2   C12  113.12  3.000
 KNW  C13  N2   C12  129.83  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_44  C30  C12  N2   C13  180.00   0.0  0
 KNW  CONST_45  H10  N2   C12  C11  180.00   0.0  0
 KNW  CONST_46  O5   C13  N2   C12    0.00   0.0  0
 KNW  Var_01    C1   C3   N1   C8    45.04  30.0  1
 KNW  Var_02    C3   N1   C8   C9   163.56  30.0  1
 KNW  Var_03    C15  C14  C13  N2   159.98  30.0  2
 KNW  Var_04    C28  C17  O6   C18   -2.11  30.0  2
 KNW  Var_05    C27  C22  C21  C20  -81.18  30.0  2
 KNW  Var_06    N1   C4   C5   C6   172.00  30.0  1
 KNW  Var_07    C19  C18  O6   C17  179.88  30.0  3
 KNW  Var_08    C22  C21  C20  C19  178.60  30.0  3
 KNW  Var_09    C7   C6   C5   C4   177.04  30.0  2
 KNW  Var_10    O3   C7   C6   C5    -1.98  30.0  3
 KNW  Var_11    C21  C20  C19  C18  177.45  30.0  3
 KNW  Var_12    O6   C18  C19  C20  176.95  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-6  C1   0.020
 KNW  plan-6  C2   0.020
 KNW  plan-6  O1   0.020
 KNW  plan-6  O2   0.020

