# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 01:03:26 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
#
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
 KV4  KV4  5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine  ligand  69  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KV4
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
 KV4  C8   C   CH1   0  -0.011    5.3706   2.9420  -0.0124
 KV4  C13  C   CH2   0  -0.250   -1.8686   0.2621   1.6704
 KV4  C12  C   CH2   0  -0.439   -0.8959   0.8033   0.6347
 KV4  C11  C   CH2   0  -0.426    0.5095   0.9674   1.2013
 KV4  C10  C   CH2   0  -0.545    1.4765   1.5252   0.1677
 KV4  C9   C   CH2   0  -0.579    4.0204   2.4288  -0.4864
 KV4  C14  C   CH2   0  -0.320   -4.1507  -0.4019   2.0851
 KV4  C2   C   CR56  0   0.489    8.0631  -0.9292  -0.0175
 KV4  C7   C   CH1   0  -0.008    6.2820   3.3244  -1.1699
 KV4  C6   C   CH1   0  -0.056    6.9391   1.9753  -1.4766
 KV4  C5   C   CH1   0   0.220    7.1070   1.3887  -0.0701
 KV4  C4   C   CR15  0   0.108    5.8781  -0.8172  -0.0576
 KV4  C3   C   CR56  0  -0.011    7.4831  -2.1885  -0.0349
 KV4  N5   N   NH1   0  -0.594   -3.2045   0.1253   1.1213
 KV4  S    S   S2    0  -0.016    3.1293   1.6799   0.9030
 KV4  O1   O   OH1   0  -0.668    7.2297   4.2494  -0.7085
 KV4  O    O   OH1   0  -0.651    8.1825   2.0600  -2.1060
 KV4  O2   O   O2    0  -0.491    6.0854   1.9349   0.7104
 KV4  N4   N   NR5   0  -0.540    7.0153  -0.0547  -0.0337
 KV4  N2   N   N     0  -0.453    9.3662  -0.6595   0.0186
 KV4  C1   C   CR16  0   0.041   10.0926  -1.7631   0.0367
 KV4  N1   N   N     0  -0.474    9.6794  -3.0280   0.0188
 KV4  N3   N   N     0  -0.451    6.1159  -2.0951  -0.0555
 KV4  C    C   CR6   0   0.456    8.3669  -3.2832  -0.0168
 KV4  N    N   NH2   0  -0.816    7.9459  -4.5492  -0.0454
 KV4  H1   H   HCH1  0   0.273    5.2115   3.7844   0.6657
 KV4  H2   H   HCH2  0   0.189   -1.4798  -0.6864   2.0758
 KV4  H3   H   HCH2  0   0.218   -1.9195   0.9562   2.5157
 KV4  H4   H   HCH2  0   0.221   -0.8633   0.1265  -0.2257
 KV4  H5   H   HCH2  0   0.223   -1.2630   1.7649   0.2647
 KV4  H6   H   HCH2  0   0.231    0.4801   1.6345   2.0676
 KV4  H7   H   HCH2  0   0.231    0.8751   0.0012   1.5612
 KV4  H8   H   HCH2  0   0.261    1.5309   0.8656  -0.7009
 KV4  H9   H   HCH2  0   0.261    1.1455   2.5078  -0.1750
 KV4  H10  H   HCH2  0   0.292    3.4459   3.2744  -0.8704
 KV4  H11  H   HCH2  0   0.264    4.1204   1.7023  -1.2972
 KV4  H12  H   HCH2  0   0.214   -3.8649  -1.3924   2.4714
 KV4  H13  H   HCH2  0   0.238   -4.1532   0.2693   2.9509
 KV4  H15  H   HCH1  0   0.254    5.7128   3.7110  -2.0253
 KV4  H16  H   HCH1  0   0.253    6.2419   1.3535  -2.0512
 KV4  H17  H   HCH1  0   0.267    8.0936   1.6443   0.3305
 KV4  H18  H   HCR5  0   0.292    4.8922  -0.3737  -0.0404
 KV4  H19  H   HNH1  0   0.340   -3.1708  -0.5004   0.3242
 KV4  H21  H   HOH1  0   0.450    8.0030   4.1968  -1.2830
 KV4  H22  H   HOH1  0   0.470    8.0457   2.1169  -3.0570
 KV4  H23  H   HCR6  0   0.251   11.1683  -1.6258   0.0696
 KV4  H24  H   HNH2  0   0.410    6.9662  -4.7677   0.0011
 KV4  H25  H   HNH2  0   0.403    8.6051  -5.3031   0.0443
 KV4  C15  C   CR6   0   0.081   -5.5419  -0.4697   1.5168
 KV4  C16  C   CR16  0  -0.300   -6.3014  -1.6304   1.6072
 KV4  C17  C   CR16  0  -0.295   -7.5939  -1.6813   1.1045
 KV4  C18  C   CR6   0   0.077   -8.1671  -0.5685   0.4913
 KV4  C19  C   CR16  0  -0.298   -7.3995   0.5951   0.3948
 KV4  C20  C   CR16  0  -0.273   -6.1098   0.6415   0.8955
 KV4  C21  C   CR6   0   0.104   -9.5432  -0.6188  -0.0395
 KV4  C22  C   CR16  0  -0.320   -9.8939   0.0751  -1.1984
 KV4  C23  C   CR16  0  -0.194  -11.1847   0.0337  -1.7009
 KV4  C24  C   CR6   0  -0.056  -12.1450  -0.7141  -1.0382
 KV4  C25  C   CR16  0  -0.195  -11.8286  -1.4165   0.1139
 KV4  C26  C   CR16  0  -0.319  -10.5338  -1.3623   0.6043
 KV4  CL1  CL  CL    0  -0.129  -13.7628  -0.7706  -1.6576
 KV4  H14  H   HCR6  0   0.251   -5.8778  -2.5147   2.0686
 KV4  H20  H   HCR6  0   0.253   -8.1491  -2.6089   1.1716
 KV4  H26  H   HCR6  0   0.252   -7.8204   1.4848  -0.0573
 KV4  H27  H   HCR6  0   0.248   -5.5361   1.5560   0.8108
 KV4  H28  H   HCR6  0   0.265   -9.1492   0.6472  -1.7366
 KV4  H29  H   HCR6  0   0.281  -11.4330   0.5728  -2.6050
 KV4  H30  H   HCR6  0   0.281  -12.5814  -1.9955   0.6312
 KV4  H31  H   HCR6  0   0.265  -10.3034  -1.8962   1.5173

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
 KV4  C14  N5   single    1.450  0.020  1.450
 KV4  N5   C13  single    1.451  0.020  1.451
 KV4  C13  C12  single    1.520  0.020  1.520
 KV4  C12  C11  single    1.524  0.020  1.524
 KV4  C11  C10  single    1.521  0.020  1.521
 KV4  C10  S    single    1.816  0.020  1.816
 KV4  S    C9   single    1.813  0.020  1.813
 KV4  C9   C8   single    1.520  0.020  1.520
 KV4  N3   C4   aromatic  1.300  0.020  1.300
 KV4  N3   C3   aromatic  1.371  0.020  1.371
 KV4  C4   N4   aromatic  1.369  0.020  1.369
 KV4  C8   O2   single    1.431  0.020  1.431
 KV4  C8   C7   single    1.522  0.020  1.522
 KV4  N    C    single    1.334  0.020  1.334
 KV4  O2   C5   single    1.397  0.020  1.397
 KV4  C3   C    aromatic  1.407  0.020  1.407
 KV4  C3   C2   aromatic  1.387  0.020  1.387
 KV4  C7   C6   single    1.532  0.020  1.532
 KV4  C7   O1   single    1.402  0.020  1.402
 KV4  N4   C5   single    1.447  0.020  1.447
 KV4  N4   C2   aromatic  1.365  0.020  1.365
 KV4  C6   C5   single    1.533  0.020  1.533
 KV4  C6   O    single    1.396  0.020  1.396
 KV4  C    N1   aromatic  1.338  0.020  1.338
 KV4  C2   N2   aromatic  1.331  0.020  1.331
 KV4  N1   C1   aromatic  1.331  0.020  1.331
 KV4  N2   C1   aromatic  1.321  0.020  1.321
 KV4  C8   H1   single    0.970  0.020  1.090
 KV4  C13  H2   single    0.970  0.020  1.090
 KV4  C13  H3   single    0.970  0.020  1.090
 KV4  C12  H4   single    0.970  0.020  1.090
 KV4  C12  H5   single    0.970  0.020  1.090
 KV4  C11  H6   single    0.970  0.020  1.090
 KV4  C11  H7   single    0.970  0.020  1.090
 KV4  C10  H8   single    0.970  0.020  1.090
 KV4  C10  H9   single    0.970  0.020  1.090
 KV4  C9   H10  single    0.970  0.020  1.090
 KV4  C9   H11  single    0.970  0.020  1.090
 KV4  C14  H12  single    0.970  0.020  1.090
 KV4  C14  H13  single    0.970  0.020  1.090
 KV4  C7   H15  single    0.970  0.020  1.090
 KV4  C6   H16  single    0.970  0.020  1.090
 KV4  C5   H17  single    0.970  0.020  1.090
 KV4  C4   H18  single    0.930  0.020  1.080
 KV4  N5   H19  single    0.890  0.020  1.040
 KV4  O1   H21  single    0.850  0.020  0.980
 KV4  O    H22  single    0.850  0.020  0.980
 KV4  C1   H23  single    0.930  0.020  1.080
 KV4  N    H24  single    0.860  0.020  1.020
 KV4  N    H25  single    0.860  0.020  1.020
 KV4  C14  C15  single    1.504  0.020  1.504
 KV4  C15  C16  aromatic  1.390  0.020  1.390
 KV4  C16  C17  aromatic  1.388  0.020  1.388
 KV4  C17  C18  aromatic  1.394  0.020  1.394
 KV4  C18  C19  aromatic  1.397  0.020  1.397
 KV4  C19  C20  aromatic  1.384  0.020  1.384
 KV4  C20  C15  aromatic  1.394  0.020  1.394
 KV4  C18  C21  single    1.476  0.020  1.476
 KV4  C21  C22  aromatic  1.396  0.020  1.396
 KV4  C22  C23  aromatic  1.386  0.020  1.386
 KV4  C23  C24  aromatic  1.386  0.020  1.386
 KV4  C24  C25  aromatic  1.386  0.020  1.386
 KV4  C25  C26  aromatic  1.386  0.020  1.386
 KV4  C26  C21  aromatic  1.396  0.020  1.396
 KV4  C24  CL1  single    1.733  0.020  1.733
 KV4  C16  H14  single    0.930  0.020  1.080
 KV4  C17  H20  single    0.930  0.020  1.080
 KV4  C19  H26  single    0.930  0.020  1.080
 KV4  C20  H27  single    0.930  0.020  1.080
 KV4  C22  H28  single    0.930  0.020  1.080
 KV4  C23  H29  single    0.930  0.020  1.080
 KV4  C25  H30  single    0.930  0.020  1.080
 KV4  C26  H31  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
 KV4  H1   C8   O2   107.56  3.000
 KV4  H1   C8   C7   111.43  3.000
 KV4  O2   C8   C7   105.18  3.000
 KV4  H1   C8   C9   108.92  3.000
 KV4  C7   C8   C9   112.30  3.000
 KV4  O2   C8   C9   111.32  3.000
 KV4  H3   C13  H2   106.14  3.000
 KV4  H3   C13  N5   108.00  3.000
 KV4  H2   C13  N5   112.50  3.000
 KV4  H3   C13  C12  109.27  3.000
 KV4  H2   C13  C12  109.34  3.000
 KV4  N5   C13  C12  111.40  3.000
 KV4  H5   C12  H4   106.72  3.000
 KV4  H5   C12  C11  109.91  3.000
 KV4  H4   C12  C11  109.34  3.000
 KV4  H5   C12  C13  109.18  3.000
 KV4  H4   C12  C13  109.52  3.000
 KV4  C11  C12  C13  112.02  3.000
 KV4  H7   C11  H6   106.68  3.000
 KV4  H7   C11  C10  109.57  3.000
 KV4  H6   C11  C10  109.36  3.000
 KV4  H7   C11  C12  109.60  3.000
 KV4  H6   C11  C12  109.59  3.000
 KV4  C10  C11  C12  111.90  3.000
 KV4  H9   C10  H8   108.00  3.000
 KV4  H9   C10  S    109.05  3.000
 KV4  H8   C10  S    109.16  3.000
 KV4  H9   C10  C11  110.52  3.000
 KV4  H8   C10  C11  110.52  3.000
 KV4  S    C10  C11  109.56  3.000
 KV4  H11  C9   H10  107.57  3.000
 KV4  H11  C9   S    109.81  3.000
 KV4  H10  C9   S    109.31  3.000
 KV4  H11  C9   C8   111.99  3.000
 KV4  H10  C9   C8   108.39  3.000
 KV4  S    C9   C8   109.70  3.000
 KV4  C15  C14  H13  108.91  3.000
 KV4  C15  C14  H12  109.40  3.000
 KV4  H13  C14  H12  105.93  3.000
 KV4  C15  C14  N5   111.64  3.000
 KV4  H13  C14  N5   107.70  3.000
 KV4  H12  C14  N5   113.02  3.000
 KV4  N2   C2   N4   128.47  3.000
 KV4  N2   C2   C3   126.42  3.000
 KV4  N4   C2   C3   105.11  3.000
 KV4  H15  C7   O1   111.99  3.000
 KV4  H15  C7   C6   112.12  3.000
 KV4  O1   C7   C6   110.91  3.000
 KV4  H15  C7   C8   111.75  3.000
 KV4  O1   C7   C8   108.67  3.000
 KV4  C6   C7   C8   100.83  3.000
 KV4  H16  C6   O    111.36  3.000
 KV4  H16  C6   C5   109.48  3.000
 KV4  O    C6   C5   109.83  3.000
 KV4  H16  C6   C7   109.36  3.000
 KV4  O    C6   C7   114.77  3.000
 KV4  C5   C6   C7   101.56  3.000
 KV4  H17  C5   N4   106.31  3.000
 KV4  H17  C5   O2   111.30  3.000
 KV4  N4   C5   O2   109.25  3.000
 KV4  H17  C5   C6   110.18  3.000
 KV4  N4   C5   C6   113.44  3.000
 KV4  O2   C5   C6   106.43  3.000
 KV4  H18  C4   N3   124.76  3.000
 KV4  H18  C4   N4   121.91  3.000
 KV4  N3   C4   N4   113.29  3.000
 KV4  C    C3   N3   132.83  3.000
 KV4  C    C3   C2   116.35  3.000
 KV4  N3   C3   C2   110.82  3.000
 KV4  H19  N5   C14  108.66  3.000
 KV4  H19  N5   C13  108.97  3.000
 KV4  C14  N5   C13  112.56  3.000
 KV4  C9   S    C10   99.92  3.000
 KV4  H21  O1   C7   108.04  3.000
 KV4  H22  O    C6   108.81  3.000
 KV4  C5   O2   C8   110.99  3.000
 KV4  C4   N4   C5   127.43  3.000
 KV4  C5   N4   C2   126.22  3.000
 KV4  C4   N4   C2   106.32  3.000
 KV4  C1   N2   C2   111.68  3.000
 KV4  H23  C1   N1   115.37  3.000
 KV4  H23  C1   N2   116.09  3.000
 KV4  N1   C1   N2   128.53  3.000
 KV4  C    N1   C1   119.10  3.000
 KV4  C3   N3   C4   104.45  3.000
 KV4  N    C    N1   119.41  3.000
 KV4  N1   C    C3   117.92  3.000
 KV4  N    C    C3   122.67  3.000
 KV4  H25  N    H24  118.17  3.000
 KV4  H25  N    C    120.17  3.000
 KV4  H24  N    C    120.85  3.000
 KV4  C20  C15  C16  118.17  3.000
 KV4  C20  C15  C14  120.61  3.000
 KV4  C16  C15  C14  121.22  3.000
 KV4  H14  C16  C17  119.23  3.000
 KV4  H14  C16  C15  119.70  3.000
 KV4  C17  C16  C15  121.06  3.000
 KV4  H20  C17  C18  120.01  3.000
 KV4  H20  C17  C16  119.11  3.000
 KV4  C18  C17  C16  120.87  3.000
 KV4  C21  C18  C19  121.05  3.000
 KV4  C21  C18  C17  120.96  3.000
 KV4  C19  C18  C17  117.99  3.000
 KV4  H26  C19  C20  119.05  3.000
 KV4  H26  C19  C18  119.96  3.000
 KV4  C20  C19  C18  120.98  3.000
 KV4  H27  C20  C19  119.58  3.000
 KV4  H27  C20  C15  119.49  3.000
 KV4  C19  C20  C15  120.93  3.000
 KV4  C26  C21  C22  118.00  3.000
 KV4  C26  C21  C18  120.93  3.000
 KV4  C22  C21  C18  121.07  3.000
 KV4  H28  C22  C23  118.45  3.000
 KV4  H28  C22  C21  120.19  3.000
 KV4  C23  C22  C21  121.36  3.000
 KV4  H29  C23  C24  120.65  3.000
 KV4  H29  C23  C22  120.14  3.000
 KV4  C24  C23  C22  119.22  3.000
 KV4  CL1  C24  C25  119.58  3.000
 KV4  CL1  C24  C23  119.56  3.000
 KV4  C25  C24  C23  120.86  3.000
 KV4  H30  C25  C26  120.14  3.000
 KV4  H30  C25  C24  120.67  3.000
 KV4  C26  C25  C24  119.19  3.000
 KV4  H31  C26  C25  118.56  3.000
 KV4  H31  C26  C21  120.05  3.000
 KV4  C25  C26  C21  121.38  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
 KV4  CONST_01  C4   N3   C3   C2      0.00   0.0  0
 KV4  CONST_02  N1   C    C3   C2      0.00   0.0  0
 KV4  CONST_03  N3   C4   N4   C2      0.00   0.0  0
 KV4  CONST_04  N1   C1   N2   C2      0.00   0.0  0
 KV4  CONST_05  C    C3   N3   C4    180.00   0.0  0
 KV4  CONST_06  C3   C2   N4   C4      0.00   0.0  0
 KV4  CONST_07  N2   C2   N4   C4    180.00   0.0  0
 KV4  CONST_08  N4   C4   N3   C3      0.00   0.0  0
 KV4  CONST_09  C1   N1   C    C3      0.00   0.0  0
 KV4  CONST_10  C1   N2   C2   C3      0.00   0.0  0
 KV4  CONST_11  N3   C3   C2   N4      0.00   0.0  0
 KV4  CONST_12  C    C3   C2   N4    180.00   0.0  0
 KV4  CONST_13  C1   N2   C2   N4    180.00   0.0  0
 KV4  CONST_14  N3   C3   C2   N2    180.00   0.0  0
 KV4  CONST_15  C    C3   C2   N2      0.00   0.0  0
 KV4  CONST_16  C    N1   C1   N2      0.00   0.0  0
 KV4  CONST_17  N3   C3   C    N1    180.00   0.0  0
 KV4  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 KV4  CONST_19  C18  C19  C20  C15     0.00   0.0  0
 KV4  CONST_20  C19  C20  C15  C16     0.00   0.0  0
 KV4  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 KV4  CONST_22  C21  C18  C17  C16   180.00   0.0  0
 KV4  CONST_23  C20  C15  C16  C17     0.00   0.0  0
 KV4  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 KV4  CONST_27  C23  C22  C21  C18   180.00   0.0  0
 KV4  CONST_28  C25  C26  C21  C18   180.00   0.0  0
 KV4  CONST_31  C21  C18  C19  C20   180.00   0.0  0
 KV4  CONST_32  C24  C23  C22  C21     0.00   0.0  0
 KV4  CONST_33  C24  C25  C26  C21     0.00   0.0  0
 KV4  CONST_34  C25  C26  C21  C22     0.00   0.0  0
 KV4  CONST_35  C25  C24  C23  C22     0.00   0.0  0
 KV4  CONST_36  C26  C21  C22  C23     0.00   0.0  0
 KV4  CONST_37  C26  C25  C24  C23     0.00   0.0  0
 KV4  CONST_38  N3   C4   N4   C5    180.00   0.0  0
 KV4  CONST_39  C3   C2   N4   C5    180.00   0.0  0
 KV4  CONST_40  N2   C2   N4   C5      0.00   0.0  0
 KV4  CONST_41  C17  C16  C15  C14   180.00   0.0  0
 KV4  CONST_42  C19  C20  C15  C14   180.00   0.0  0
 KV4  CONST_43  N    C    C3   C2    180.00   0.0  0
 KV4  CONST_44  N    C    N1   C1    180.00   0.0  0
 KV4  CONST_45  N    C    C3   N3      0.00   0.0  0
 KV4  CONST_46  CL1  C24  C23  C22   180.00   0.0  0
 KV4  CONST_47  CL1  C24  C25  C26   180.00   0.0  0
 KV4  CONST_48  H18  C4   N4   C2    180.00   0.0  0
 KV4  CONST_49  H23  C1   N2   C2    180.00   0.0  0
 KV4  CONST_50  H20  C17  C16  C15   180.00   0.0  0
 KV4  CONST_51  H26  C19  C20  C15   180.00   0.0  0
 KV4  CONST_52  H27  C20  C15  C16   180.00   0.0  0
 KV4  CONST_53  H14  C16  C17  C18   180.00   0.0  0
 KV4  CONST_54  H28  C22  C21  C18     0.00   0.0  0
 KV4  CONST_55  H31  C26  C21  C18     0.00   0.0  0
 KV4  CONST_56  H29  C23  C22  C21   180.00   0.0  0
 KV4  CONST_57  H30  C25  C26  C21   180.00   0.0  0
 KV4  CONST_58  H24  N    C    C3      0.00   0.0  0
 KV4  CONST_59  H25  N    C    C3    180.00   0.0  0
 KV4  Var_01    C16  C15  C14  N5    130.13  30.0  2
 KV4  Var_02    C15  C14  N5   C13   177.11  30.0  1
 KV4  Var_03    C10  C11  C12  C13  -179.29  30.0  3
 KV4  Var_04    C14  N5   C13  C12   179.43  30.0  2
 KV4  Var_05    S    C10  C11  C12  -179.48  30.0  3
 KV4  Var_06    N5   C13  C12  C11   179.37  30.0  1
 KV4  Var_07    H10  C9   S    C10    48.80  30.0  3

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
 KV4  chir_01  C8  C9  O2  C7  negativ
 KV4  chir_02  C7  O1  C8  C6  positiv
 KV4  chir_03  C6  O   C7  C5  positiv
 KV4  chir_04  C5  O2  N4  C6  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
 KV4  plan-1  C14  0.020
 KV4  plan-1  C15  0.020
 KV4  plan-1  C16  0.020
 KV4  plan-1  C17  0.020
 KV4  plan-1  C18  0.020
 KV4  plan-1  C19  0.020
 KV4  plan-1  C20  0.020
 KV4  plan-1  C21  0.020
 KV4  plan-1  H14  0.020
 KV4  plan-1  H20  0.020
 KV4  plan-1  H26  0.020
 KV4  plan-1  H27  0.020
 KV4  plan-2  C18  0.020
 KV4  plan-2  C21  0.020
 KV4  plan-2  C22  0.020
 KV4  plan-2  C23  0.020
 KV4  plan-2  C24  0.020
 KV4  plan-2  C25  0.020
 KV4  plan-2  C26  0.020
 KV4  plan-2  CL1  0.020
 KV4  plan-2  H28  0.020
 KV4  plan-2  H29  0.020
 KV4  plan-2  H30  0.020
 KV4  plan-2  H31  0.020
 KV4  plan-3  C2   0.020
 KV4  plan-3  C5   0.020
 KV4  plan-3  C4   0.020
 KV4  plan-3  C3   0.020
 KV4  plan-3  N4   0.020
 KV4  plan-3  N2   0.020
 KV4  plan-3  C1   0.020
 KV4  plan-3  N1   0.020
 KV4  plan-3  N3   0.020
 KV4  plan-3  C    0.020
 KV4  plan-3  N    0.020
 KV4  plan-3  H18  0.020
 KV4  plan-3  H23  0.020
 KV4  plan-4  C    0.020
 KV4  plan-4  N    0.020
 KV4  plan-4  H24  0.020
 KV4  plan-4  H25  0.020

