# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:22:22 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3
#
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
 KKF  KKF  "8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one"
  ligand  52  31  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KKF
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
 KKF  C10   C   CH2   0  -0.511  124.1560  112.3167  157.4077
 KKF  C12   C   CH2   0  -0.287  125.4597  114.4897  157.2051
 KKF  C13   C   CH2   0  -0.284  124.6332  111.3830  156.3104
 KKF  C14   C   CH2   0  -0.315  122.9041  112.6335  155.0348
 KKF  C15   C   CR5   0   0.696  123.8731  115.1335  158.7470
 KKF  C18   C   CR6   0   0.111  127.1862  114.5796  159.8095
 KKF  C19   C   C1    0  -0.417  122.7962  110.4434  153.1597
 KKF  C20   C   CR16  0  -0.268  128.5216  114.6146  159.4410
 KKF  C22   C   C1    0  -0.233  123.0302  109.7652  152.0319
 KKF  C23   C   CR6   0   0.022  129.3960  113.6203  159.8612
 KKF  C09   C   CR5   0   0.235  124.1362  113.7709  156.9342
 KKF  C11   C   CH2   0  -0.489  123.7120  113.8457  155.4716
 KKF  C21   C   CR16  0  -0.280  126.7314  113.5328  160.6071
 KKF  C24   C   CR16  0  -0.202  127.5969  112.5412  161.0292
 KKF  C25   C   CR6   0  -0.016  128.9336  112.5789  160.6540
 KKF  C26   C   CR6   0   0.162  122.1302  109.6229  150.8913
 KKF  C27   C   CR16  0  -0.321  120.8239  110.1220  150.8739
 KKF  C28   C   CR16  0  -0.311  122.5904  108.9445  149.7610
 KKF  C29   C   CR16  0  -0.184  120.0080  109.9483  149.7717
 KKF  C30   C   CR16  0  -0.196  121.7864  108.7642  148.6471
 KKF  C31   C   CR6   0  -0.052  120.4964  109.2682  148.6637
 KKF  N07   N   NT    0  -0.476  123.7173  111.4301  155.1751
 KKF  N08   N   NR5   0  -0.490  125.1988  115.0526  158.5038
 KKF  O04   O   O     0  -0.486  123.2086  114.4983  157.7673
 KKF  O05   O   O     0  -0.483  123.3114  115.6722  159.6700
 KKF  O06   O   O     0  -0.498  124.6866  109.5970  154.3031
 KKF  CL01  CL  CL    0  -0.096  131.0468  113.6873  159.3741
 KKF  CL02  CL  CL    0  -0.096  129.9968  111.3297  161.1768
 KKF  CL03  CL  CL    0  -0.119  119.4742  109.0467  147.2856
 KKF  H1    H   HCH2  0   0.268  123.1504  112.0252  157.7210
 KKF  H2    H   HCH2  0   0.272  124.8027  112.2051  158.2812
 KKF  H3    H   HCH2  0   0.271  126.3045  113.7984  157.2159
 KKF  H4    H   HCH2  0   0.264  125.6687  115.2722  156.4668
 KKF  H5    H   HCH2  0   0.262  124.6781  110.3655  156.6966
 KKF  H6    H   HCH2  0   0.241  125.6506  111.6462  155.9996
 KKF  H7    H   HCH2  0   0.273  122.6229  112.7713  153.9939
 KKF  H8    H   HCH2  0   0.251  121.9786  112.5543  155.6131
 KKF  H9    H   HCH2  0   0.273  126.7622  116.4058  158.7652
 KKF  H10   H   HCH2  0   0.286  125.7451  116.1281  160.1713
 KKF  H11   H   H     0   0.282  121.8590  110.9639  153.3087
 KKF  H12   H   HCR6  0   0.286  128.8914  115.4167  158.8145
 KKF  H13   H   H     0   0.262  123.9873  109.2634  151.9280
 KKF  H14   H   HCH2  0   0.264  124.6068  113.9032  154.8465
 KKF  H15   H   HCH2  0   0.278  123.1468  114.7611  155.2901
 KKF  H16   H   HCR6  0   0.272  125.6911  113.4874  160.9045
 KKF  H17   H   HCR6  0   0.288  127.2394  111.7319  161.6512
 KKF  H18   H   HCR6  0   0.266  120.4249  110.6508  151.7298
 KKF  H19   H   HCR6  0   0.270  123.5984  108.5481  149.7496
 KKF  H20   H   HCR6  0   0.283  118.9988  110.3372  149.7755
 KKF  H21   H   HCR6  0   0.282  122.1626  108.2364  147.7813
 KKF  C16   C   CH2   0  -0.373  126.2249  115.6357  159.3251
 KKF  C17   C   C     0   0.565  123.8119  110.4561  154.2429

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
 KKF  CL03  C31   single    1.730  0.020  1.730
 KKF  C30   C31   aromatic  1.385  0.020  1.385
 KKF  C30   C28   aromatic  1.385  0.020  1.385
 KKF  C31   C29   aromatic  1.389  0.020  1.389
 KKF  C28   C26   aromatic  1.396  0.020  1.396
 KKF  C29   C27   aromatic  1.382  0.020  1.382
 KKF  C26   C27   aromatic  1.399  0.020  1.399
 KKF  C26   C22   single    1.460  0.020  1.460
 KKF  C22   C19   double    1.337  0.020  1.337
 KKF  C19   C17   single    1.485  0.020  1.485
 KKF  C17   O06   double    1.227  0.020  1.227
 KKF  C17   N07   single    1.352  0.020  1.352
 KKF  C14   N07   single    1.459  0.020  1.459
 KKF  C14   C11   single    1.521  0.020  1.521
 KKF  N07   C13   single    1.459  0.020  1.459
 KKF  C11   C09   single    1.525  0.020  1.525
 KKF  C13   C10   single    1.518  0.020  1.518
 KKF  C09   C12   single    1.530  0.020  1.530
 KKF  C09   C10   single    1.529  0.020  1.529
 KKF  C09   O04   single    1.443  0.020  1.443
 KKF  C12   N08   single    1.439  0.020  1.439
 KKF  O04   C15   single    1.343  0.020  1.343
 KKF  C15   N08   single    1.350  0.020  1.350
 KKF  C15   O05   double    1.207  0.020  1.207
 KKF  N08   C16   single    1.438  0.020  1.438
 KKF  CL01  C23   single    1.722  0.020  1.722
 KKF  C20   C23   aromatic  1.389  0.020  1.389
 KKF  C20   C18   aromatic  1.386  0.020  1.386
 KKF  C16   C18   single    1.508  0.020  1.508
 KKF  C23   C25   aromatic  1.388  0.020  1.388
 KKF  C18   C21   aromatic  1.392  0.020  1.392
 KKF  C25   CL02  single    1.722  0.020  1.722
 KKF  C25   C24   aromatic  1.389  0.020  1.389
 KKF  C21   C24   aromatic  1.382  0.020  1.382
 KKF  C10   H1    single    0.970  0.020  1.090
 KKF  C10   H2    single    0.970  0.020  1.090
 KKF  C12   H3    single    0.970  0.020  1.090
 KKF  C12   H4    single    0.970  0.020  1.090
 KKF  C13   H5    single    0.970  0.020  1.090
 KKF  C13   H6    single    0.970  0.020  1.090
 KKF  C14   H7    single    0.970  0.020  1.090
 KKF  C14   H8    single    0.970  0.020  1.090
 KKF  C16   H9    single    0.970  0.020  1.090
 KKF  C16   H10   single    0.970  0.020  1.090
 KKF  C19   H11   single    0.930  0.020  1.080
 KKF  C20   H12   single    0.930  0.020  1.080
 KKF  C22   H13   single    0.930  0.020  1.080
 KKF  C11   H14   single    0.970  0.020  1.090
 KKF  C11   H15   single    0.970  0.020  1.090
 KKF  C21   H16   single    0.930  0.020  1.080
 KKF  C24   H17   single    0.930  0.020  1.080
 KKF  C27   H18   single    0.930  0.020  1.080
 KKF  C28   H19   single    0.930  0.020  1.080
 KKF  C29   H20   single    0.930  0.020  1.080
 KKF  C30   H21   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
 KKF  H2    C10  H1   106.76  3.000
 KKF  H2    C10  C09  110.63  3.000
 KKF  H1    C10  C09  109.29  3.000
 KKF  H2    C10  C13  109.21  3.000
 KKF  H1    C10  C13  109.42  3.000
 KKF  C09   C10  C13  111.42  3.000
 KKF  H4    C12  H3   108.13  3.000
 KKF  H4    C12  N08  111.29  3.000
 KKF  H3    C12  N08  112.28  3.000
 KKF  H4    C12  C09  112.40  3.000
 KKF  H3    C12  C09  111.94  3.000
 KKF  N08   C12  C09  100.76  3.000
 KKF  H6    C13  H5   106.66  3.000
 KKF  H6    C13  N07  110.75  3.000
 KKF  H5    C13  N07  109.38  3.000
 KKF  H6    C13  C10  110.43  3.000
 KKF  H5    C13  C10  109.35  3.000
 KKF  N07   C13  C10  110.19  3.000
 KKF  H8    C14  H7   107.25  3.000
 KKF  H8    C14  N07  111.15  3.000
 KKF  H7    C14  N07  109.93  3.000
 KKF  H8    C14  C11  110.81  3.000
 KKF  H7    C14  C11  108.15  3.000
 KKF  N07   C14  C11  109.49  3.000
 KKF  O05   C15  O04  122.57  3.000
 KKF  O05   C15  N08  128.40  3.000
 KKF  O04   C15  N08  109.03  3.000
 KKF  C21   C18  C20  119.08  3.000
 KKF  C21   C18  C16  120.15  3.000
 KKF  C20   C18  C16  120.74  3.000
 KKF  H11   C19  C22  120.79  3.000
 KKF  H11   C19  C17  119.19  3.000
 KKF  C22   C19  C17  120.00  3.000
 KKF  H12   C20  C23  119.36  3.000
 KKF  H12   C20  C18  120.11  3.000
 KKF  C23   C20  C18  120.54  3.000
 KKF  H13   C22  C26  115.07  3.000
 KKF  H13   C22  C19  118.01  3.000
 KKF  C26   C22  C19  126.92  3.000
 KKF  CL01  C23  C25  120.66  3.000
 KKF  C25   C23  C20  120.00  3.000
 KKF  CL01  C23  C20  119.33  3.000
 KKF  O04   C09  C11  110.49  3.000
 KKF  O04   C09  C12  102.53  3.000
 KKF  C11   C09  C12  112.79  3.000
 KKF  O04   C09  C10  107.99  3.000
 KKF  C12   C09  C10  112.37  3.000
 KKF  C11   C09  C10  110.32  3.000
 KKF  H15   C11  H14  106.54  3.000
 KKF  H15   C11  C09  110.18  3.000
 KKF  H14   C11  C09  108.87  3.000
 KKF  H15   C11  C14  110.23  3.000
 KKF  H14   C11  C14  108.21  3.000
 KKF  C09   C11  C14  112.60  3.000
 KKF  H16   C21  C24  119.18  3.000
 KKF  H16   C21  C18  120.17  3.000
 KKF  C24   C21  C18  120.65  3.000
 KKF  H17   C24  C25  119.59  3.000
 KKF  H17   C24  C21  120.37  3.000
 KKF  C25   C24  C21  120.04  3.000
 KKF  CL02  C25  C24  119.51  3.000
 KKF  C24   C25  C23  119.68  3.000
 KKF  CL02  C25  C23  120.80  3.000
 KKF  C28   C26  C27  118.11  3.000
 KKF  C27   C26  C22  123.42  3.000
 KKF  C28   C26  C22  118.47  3.000
 KKF  H18   C27  C29  118.32  3.000
 KKF  H18   C27  C26  120.59  3.000
 KKF  C29   C27  C26  121.09  3.000
 KKF  H19   C28  C30  118.94  3.000
 KKF  H19   C28  C26  119.54  3.000
 KKF  C30   C28  C26  121.52  3.000
 KKF  H20   C29  C31  120.46  3.000
 KKF  H20   C29  C27  120.18  3.000
 KKF  C31   C29  C27  119.35  3.000
 KKF  H21   C30  C31  120.74  3.000
 KKF  H21   C30  C28  120.35  3.000
 KKF  C31   C30  C28  118.91  3.000
 KKF  CL03  C31  C30  119.62  3.000
 KKF  C30   C31  C29  121.01  3.000
 KKF  CL03  C31  C29  119.37  3.000
 KKF  C17   N07  C14  124.54  3.000
 KKF  C14   N07  C13  116.82  3.000
 KKF  C17   N07  C13  117.99  3.000
 KKF  C16   N08  C15  124.99  3.000
 KKF  C16   N08  C12  123.00  3.000
 KKF  C15   N08  C12  111.34  3.000
 KKF  C09   O04  C15  109.95  3.000
 KKF  H10   C16  H9   107.19  3.000
 KKF  H10   C16  N08  108.21  3.000
 KKF  H9    C16  N08  110.11  3.000
 KKF  H10   C16  C18  110.34  3.000
 KKF  H9    C16  C18  110.15  3.000
 KKF  N08   C16  C18  110.76  3.000
 KKF  O06   C17  N07  121.36  3.000
 KKF  N07   C17  C19  117.48  3.000
 KKF  O06   C17  C19  121.14  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
 KKF  CONST_01  C25   C23  C20  C18     0.00   0.0  0
 KKF  CONST_02  C25   C24  C21  C18     0.00   0.0  0
 KKF  CONST_03  C24   C25  C23  C20     0.00   0.0  0
 KKF  CONST_04  C24   C21  C18  C20     0.00   0.0  0
 KKF  CONST_05  C21   C18  C20  C23     0.00   0.0  0
 KKF  CONST_06  C21   C24  C25  C23     0.00   0.0  0
 KKF  CONST_07  C31   C30  C28  C26     0.00   0.0  0
 KKF  CONST_08  C31   C29  C27  C26     0.00   0.0  0
 KKF  CONST_09  C30   C31  C29  C27     0.00   0.0  0
 KKF  CONST_10  C30   C28  C26  C27     0.00   0.0  0
 KKF  CONST_11  C29   C31  C30  C28     0.00   0.0  0
 KKF  CONST_12  C29   C27  C26  C28     0.00   0.0  0
 KKF  CONST_13  C23   C20  C18  C16   180.00   0.0  0
 KKF  CONST_14  C24   C21  C18  C16   180.00   0.0  0
 KKF  CONST_15  CL01  C23  C20  C18   180.00   0.0  0
 KKF  CONST_16  CL02  C25  C23  C20   180.00   0.0  0
 KKF  CONST_17  C30   C28  C26  C22   180.00   0.0  0
 KKF  CONST_18  C29   C27  C26  C22   180.00   0.0  0
 KKF  CONST_19  CL02  C25  C24  C21   180.00   0.0  0
 KKF  CONST_20  CL01  C23  C25  C24   180.00   0.0  0
 KKF  CONST_21  CL03  C31  C29  C27   180.00   0.0  0
 KKF  CONST_22  CL03  C31  C30  C28   180.00   0.0  0
 KKF  CONST_23  H17   C24  C21  C18   180.00   0.0  0
 KKF  CONST_24  H16   C21  C18  C20   180.00   0.0  0
 KKF  CONST_25  H17   C24  C25  C23   180.00   0.0  0
 KKF  CONST_26  H12   C20  C18  C21   180.00   0.0  0
 KKF  CONST_27  H12   C20  C23  C25   180.00   0.0  0
 KKF  CONST_28  H16   C21  C24  C25   180.00   0.0  0
 KKF  CONST_29  H21   C30  C28  C26   180.00   0.0  0
 KKF  CONST_30  H20   C29  C27  C26   180.00   0.0  0
 KKF  CONST_31  H19   C28  C26  C27   180.00   0.0  0
 KKF  CONST_32  H18   C27  C26  C28   180.00   0.0  0
 KKF  CONST_33  H21   C30  C31  C29   180.00   0.0  0
 KKF  CONST_34  H20   C29  C31  C30   180.00   0.0  0
 KKF  CONST_35  H19   C28  C30  C31   180.00   0.0  0
 KKF  CONST_36  H18   C27  C29  C31   180.00   0.0  0
 KKF  CONST_37  C19   C17  N07  C13   180.00   0.0  0
 KKF  CONST_38  O06   C17  N07  C13     0.00   0.0  0
 KKF  CONST_39  C19   C17  N07  C14     0.00   0.0  0
 KKF  CONST_40  O06   C17  N07  C14   180.00   0.0  0
 KKF  Var_01    C14   N07  C13  C10    23.38  30.0  1
 KKF  Var_02    C14   C11  C09  C10    23.26  30.0  1
 KKF  Var_03    N08   C12  C09  C10   -91.51  30.0  3
 KKF  Var_04    C15   O04  C09  C10    97.20  30.0  3
 KKF  Var_05    C14   C11  C09  C12   149.83  30.0  1
 KKF  Var_06    C13   C10  C09  C12   -90.40  30.0  1
 KKF  Var_07    C15   O04  C09  C12   -21.62  30.0  3
 KKF  Var_08    O04   C15  N08  C12     8.04  30.0  1
 KKF  Var_09    C11   C14  N07  C13    35.88  30.0  1
 KKF  Var_10    C11   C09  C10  C13    36.40  30.0  1
 KKF  Var_11    O04   C09  C10  C13   157.25  30.0  1
 KKF  Var_12    O04   C09  C11  C14   -96.08  30.0  1
 KKF  Var_13    C11   C09  O04  C15  -142.06  30.0  3
 KKF  Var_14    C09   C12  N08  C15   -20.50  30.0  1
 KKF  Var_15    N07   C14  C11  C09   -61.45  30.0  1
 KKF  Var_16    N07   C13  C10  C09   -62.33  30.0  1
 KKF  Var_17    N08   C15  O04  C09     9.54  30.0  1
 KKF  Var_18    N08   C12  C09  C11   143.03  30.0  3
 KKF  Var_19    O04   C09  C12  N08    24.19  30.0  3
 KKF  Var_20    C17   N07  C13  C10  -165.41  30.0  1
 KKF  Var_21    O05   C15  N08  C12  -171.88  30.0  1
 KKF  Var_22    C18   C16  N08  C12   -68.08  30.0  3
 KKF  Var_23    C18   C16  N08  C15   122.07  30.0  3
 KKF  Var_24    C09   C12  N08  C16   168.41  30.0  1
 KKF  Var_25    O04   C15  N08  C16   178.91  30.0  1
 KKF  Var_26    C11   C14  N07  C17  -134.69  30.0  1
 KKF  Var_27    N08   C16  C18  C20   117.00  30.0  2
 KKF  Var_28    O05   C15  O04  C09  -170.53  30.0  1
 KKF  Var_29    N08   C16  C18  C21   -61.27  30.0  2
 KKF  Var_30    H14   C11  C09  C10   -96.74  30.0  1
 KKF  Var_31    H15   C11  C09  C10   146.76  30.0  1
 KKF  Var_32    H3    C12  C09  C10    28.00  30.0  3
 KKF  Var_33    H4    C12  C09  C10   149.93  30.0  3
 KKF  Var_34    H14   C11  C09  C12    29.83  30.0  1
 KKF  Var_35    H15   C11  C09  C12   -86.67  30.0  1
 KKF  Var_36    H1    C10  C09  C12   148.55  30.0  1
 KKF  Var_37    H2    C10  C09  C12    31.29  30.0  1
 KKF  Var_38    H7    C14  N07  C13   154.55  30.0  1
 KKF  Var_39    H8    C14  N07  C13   -86.87  30.0  1
 KKF  Var_40    H5    C13  N07  C14   143.62  30.0  1
 KKF  Var_41    H6    C13  N07  C14   -99.11  30.0  1
 KKF  Var_42    H3    C12  N08  C15  -139.77  30.0  1
 KKF  Var_43    H4    C12  N08  C15    98.86  30.0  1
 KKF  Var_44    H7    C14  C11  C09   178.78  30.0  1
 KKF  Var_45    H8    C14  C11  C09    61.51  30.0  1
 KKF  Var_46    H5    C13  C10  C09   177.41  30.0  1
 KKF  Var_47    H6    C13  C10  C09    60.34  30.0  1
 KKF  Var_48    H3    C12  C09  C11   -97.46  30.0  3
 KKF  Var_49    H4    C12  C09  C11    24.46  30.0  3
 KKF  Var_50    H1    C10  C09  C11   -84.64  30.0  1
 KKF  Var_51    H2    C10  C09  C11   158.09  30.0  1
 KKF  Var_52    H14   C11  C14  N07    58.93  30.0  1
 KKF  Var_53    H15   C11  C14  N07   175.08  30.0  1
 KKF  Var_54    H1    C10  C13  N07    58.64  30.0  1
 KKF  Var_55    H2    C10  C13  N07   175.16  30.0  1
 KKF  Var_56    H14   C11  C09  O04   143.92  30.0  1
 KKF  Var_57    H15   C11  C09  O04    27.43  30.0  1
 KKF  Var_58    H3    C12  C09  O04   143.70  30.0  3
 KKF  Var_59    H4    C12  C09  O04   -94.38  30.0  3
 KKF  Var_60    H1    C10  C09  O04    36.21  30.0  1
 KKF  Var_61    H2    C10  C09  O04   -81.06  30.0  1
 KKF  Var_62    O05   C15  N08  C16    -1.02  30.0  1
 KKF  Var_63    C28   C26  C22  C19   175.81  30.0  3
 KKF  Var_64    C27   C26  C22  C19    -4.73  30.0  3
 KKF  Var_65    H9    C16  N08  C12    54.00  30.0  3
 KKF  Var_66    H10   C16  N08  C12   170.86  30.0  3
 KKF  Var_67    H9    C16  N08  C15  -115.85  30.0  3
 KKF  Var_68    H10   C16  N08  C15     1.01  30.0  3
 KKF  Var_69    H3    C12  N08  C16    49.15  30.0  1
 KKF  Var_70    H4    C12  N08  C16   -72.22  30.0  1
 KKF  Var_71    H7    C14  N07  C17   -16.03  30.0  1
 KKF  Var_72    H8    C14  N07  C17   102.56  30.0  1
 KKF  Var_73    H5    C13  N07  C17   -45.17  30.0  1
 KKF  Var_74    H6    C13  N07  C17    72.10  30.0  1
 KKF  Var_75    H9    C16  C18  C20    -5.06  30.0  2
 KKF  Var_76    H10   C16  C18  C20  -123.20  30.0  2
 KKF  Var_77    H9    C16  C18  C21   176.67  30.0  2
 KKF  Var_78    H10   C16  C18  C21    58.53  30.0  2
 KKF  Var_79    H13   C22  C26  C27   175.66  30.0  2
 KKF  Var_80    H13   C22  C26  C28    -3.80  30.0  2
 KKF  Var_81    C26   C22  C19  C17   178.34   0.0  2
 KKF  Var_82    N07   C17  C19  C22   161.63  30.0  2
 KKF  Var_83    H11   C19  C22  C26     0.13   0.0  2
 KKF  Var_84    H11   C19  C17  N07   -20.13  30.0  2
 KKF  Var_85    O06   C17  C19  C22   -19.86  30.0  2
 KKF  Var_86    H13   C22  C19  C17    -2.06   0.0  2
 KKF  Var_87    H11   C19  C17  O06   158.38  30.0  2
 KKF  Var_88    H13   C22  C19  H11   179.73   0.0  2

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
 KKF  plan-1  C18   0.020
 KKF  plan-1  C20   0.020
 KKF  plan-1  C23   0.020
 KKF  plan-1  C21   0.020
 KKF  plan-1  C24   0.020
 KKF  plan-1  C25   0.020
 KKF  plan-1  CL01  0.020
 KKF  plan-1  CL02  0.020
 KKF  plan-1  H12   0.020
 KKF  plan-1  H16   0.020
 KKF  plan-1  H17   0.020
 KKF  plan-1  C16   0.020
 KKF  plan-2  C22   0.020
 KKF  plan-2  C26   0.020
 KKF  plan-2  C27   0.020
 KKF  plan-2  C28   0.020
 KKF  plan-2  C29   0.020
 KKF  plan-2  C30   0.020
 KKF  plan-2  C31   0.020
 KKF  plan-2  CL03  0.020
 KKF  plan-2  H18   0.020
 KKF  plan-2  H19   0.020
 KKF  plan-2  H20   0.020
 KKF  plan-2  H21   0.020
 KKF  plan-3  C12   0.020
 KKF  plan-3  C15   0.020
 KKF  plan-3  N08   0.020
 KKF  plan-3  C16   0.020
 KKF  plan-4  C15   0.020
 KKF  plan-4  N08   0.020
 KKF  plan-4  O04   0.020
 KKF  plan-4  O05   0.020
 KKF  plan-5  C19   0.020
 KKF  plan-5  C22   0.020
 KKF  plan-5  C26   0.020
 KKF  plan-5  H11   0.020
 KKF  plan-5  H13   0.020
 KKF  plan-5  C17   0.020
 KKF  plan-6  C13   0.020
 KKF  plan-6  C14   0.020
 KKF  plan-6  C19   0.020
 KKF  plan-6  N07   0.020
 KKF  plan-6  O06   0.020
 KKF  plan-6  C17   0.020

