# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 14:33:31 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
#
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
 KFK  KFK  1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine  ligand  62  33  .  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_KFK
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
 KFK  FAY  F  F     0  -0.305  -2.5616  -5.8085   0.8905
 KFK  CAN  C  CR6   0   0.386  -1.6788  -4.8797   0.5102
 KFK  CAM  C  CR6   0   0.352  -2.1388  -3.7659  -0.1689
 KFK  FAX  F  F     0  -0.299  -3.4446  -3.6364  -0.4128
 KFK  CAO  C  CR16  0  -0.411  -0.3389  -5.0217   0.7987
 KFK  CAP  C  CR16  0  -0.295   0.5422  -4.0324   0.3855
 KFK  CAQ  C  CR6   0  -0.027   0.1055  -2.9097  -0.3109
 KFK  CAI  C  CR6   0   0.185  -1.2591  -2.7787  -0.5906
 KFK  OAH  O  O2    0  -0.489  -1.7575  -1.7153  -1.2613
 KFK  CAG  C  CH2   0  -0.145  -1.8747  -0.5154  -0.4902
 KFK  CAF  C  CH2   0  -0.571  -2.2678   0.6218  -1.4161
 KFK  CAD  C  CR5   0  -0.223  -2.2412   1.9213  -0.6813
 KFK  CAE  C  CR5   0   0.261  -1.1451   2.8000  -0.5519
 KFK  CAL  C  CH3   0  -0.759   0.1978   2.6583  -1.1818
 KFK  NAA  N  N     0  -0.316  -1.4505   3.8243   0.2222
 KFK  NAB  N  NR5   0  -0.322  -2.7139   3.6227   0.6036
 KFK  CAK  C  CH3   0  -0.523  -3.3926   4.6038   1.4125
 KFK  CAC  C  CR5   0   0.407  -3.2385   2.4935   0.0840
 KFK  CAJ  C  CH3   0  -0.751  -4.6306   2.0499   0.3560
 KFK  CAR  C  CR6   0   0.027   1.0566  -1.8568  -0.7325
 KFK  CAW  C  CR16  0  -0.272   1.1986  -1.5356  -2.1050
 KFK  CAV  C  CR16  0  -0.300   2.0548  -0.5537  -2.5425
 KFK  CAU  C  CR56  0   0.444   2.7751   0.1431  -1.5651
 KFK  NBB  N  NR5   0  -0.387   3.6373   1.1830  -1.6492
 KFK  CBC  C  CH3   0  -0.526   4.0080   1.9236  -2.8275
 KFK  NBA  N  N     0  -0.260   4.0398   1.5845  -0.4393
 KFK  CAZ  C  CR5   0   0.226   3.4713   0.8076   0.4514
 KFK  CAT  C  CR56  0  -0.104   2.6484  -0.1531  -0.1985
 KFK  CAS  C  CR16  0  -0.362   1.7893  -1.1759   0.2181
 KFK  CBD  C  CH2   0  -0.361   3.6879   1.0017   1.9171
 KFK  NBE  N  NT    0  -0.401   2.9293   2.1240   2.4471
 KFK  CBF  C  CH3   0  -0.531   1.5019   1.8919   2.4002
 KFK  CBG  C  CH3   0  -0.523   3.3567   2.4401   3.7931
 KFK  H1   H  HCR6  0   0.292   0.0120  -5.8975   1.3273
 KFK  H2   H  HCR6  0   0.271   1.5969  -4.1443   0.5989
 KFK  H3   H  HCH2  0   0.230  -2.6252  -0.6472   0.2968
 KFK  H4   H  HCH2  0   0.229  -0.9217  -0.2844  -0.0052
 KFK  H5   H  HCH2  0   0.250  -1.5664   0.6536  -2.2542
 KFK  H6   H  HCH2  0   0.254  -3.2565   0.4298  -1.8411
 KFK  H7   H  HCH3  0   0.248   0.1590   2.8508  -2.2562
 KFK  H8   H  HCH3  0   0.247   0.9171   3.3483  -0.7428
 KFK  H9   H  HCH3  0   0.244   0.5822   1.6461  -1.0572
 KFK  H10  H  HCH3  0   0.251  -3.9731   5.2949   0.8004
 KFK  H11  H  HCH3  0   0.255  -4.0632   4.1140   2.1154
 KFK  H12  H  HCH3  0   0.265  -2.6528   5.1666   1.9742
 KFK  H13  H  HCH3  0   0.257  -5.3616   2.8154   0.0903
 KFK  H14  H  HCH3  0   0.260  -4.8641   1.1578  -0.2226
 KFK  H15  H  HCH3  0   0.258  -4.7815   1.8068   1.4095
 KFK  H16  H  HCR6  0   0.256   0.6211  -2.0886  -2.8340
 KFK  H17  H  HCR6  0   0.274   2.1476  -0.3246  -3.5959
 KFK  H18  H  HCH3  0   0.253   3.3100   2.7392  -3.0209
 KFK  H19  H  HCH3  0   0.268   5.0052   2.3336  -2.6932
 KFK  H20  H  HCH3  0   0.258   4.0193   1.2598  -3.6887
 KFK  H21  H  HCR6  0   0.254   1.6702  -1.4080   1.2699
 KFK  H22  H  HCH2  0   0.213   3.4478   0.0612   2.4410
 KFK  H23  H  HCH2  0   0.257   4.7477   1.1956   2.0993
 KFK  H25  H  HCH3  0   0.191   1.1819   1.0388   3.0202
 KFK  H26  H  HCH3  0   0.235   0.9700   2.7765   2.7526
 KFK  H27  H  HCH3  0   0.247   1.1702   1.7032   1.3793
 KFK  H28  H  HCH3  0   0.234   4.4179   2.6936   3.8016
 KFK  H29  H  HCH3  0   0.235   2.8028   3.3039   4.1626
 KFK  H30  H  HCH3  0   0.193   3.2026   1.6149   4.5060

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
 KFK  CBC  NBB  single    1.440  0.020  1.440
 KFK  CBG  NBE  single    1.447  0.020  1.447
 KFK  NBA  NBB  aromatic  1.337  0.020  1.337
 KFK  NBA  CAZ  aromatic  1.312  0.020  1.312
 KFK  NBB  CAU  aromatic  1.353  0.020  1.353
 KFK  CAZ  CBD  single    1.494  0.020  1.494
 KFK  CAZ  CAT  aromatic  1.422  0.020  1.422
 KFK  CAU  CAV  aromatic  1.400  0.020  1.400
 KFK  CAU  CAT  aromatic  1.404  0.020  1.404
 KFK  NBE  CBD  single    1.455  0.020  1.455
 KFK  NBE  CBF  single    1.447  0.020  1.447
 KFK  CAV  CAW  aromatic  1.374  0.020  1.374
 KFK  CAT  CAS  aromatic  1.399  0.020  1.399
 KFK  CAJ  CAC  single    1.486  0.020  1.486
 KFK  CAK  NAB  single    1.441  0.020  1.441
 KFK  CAW  CAR  aromatic  1.417  0.020  1.417
 KFK  CAS  CAR  aromatic  1.380  0.020  1.380
 KFK  CAC  NAB  aromatic  1.349  0.020  1.349
 KFK  CAC  CAD  aromatic  1.381  0.020  1.381
 KFK  NAB  NAA  aromatic  1.335  0.020  1.335
 KFK  CAR  CAQ  single    1.480  0.020  1.480
 KFK  CAD  CAF  single    1.493  0.020  1.493
 KFK  CAD  CAE  aromatic  1.411  0.020  1.411
 KFK  NAA  CAE  aromatic  1.320  0.020  1.320
 KFK  CAF  CAG  single    1.518  0.020  1.518
 KFK  CAQ  CAP  aromatic  1.391  0.020  1.391
 KFK  CAQ  CAI  aromatic  1.399  0.020  1.399
 KFK  CAG  OAH  single    1.431  0.020  1.431
 KFK  CAE  CAL  single    1.490  0.020  1.490
 KFK  OAH  CAI  single    1.352  0.020  1.352
 KFK  CAP  CAO  aromatic  1.388  0.020  1.388
 KFK  CAI  CAM  aromatic  1.388  0.020  1.388
 KFK  CAO  CAN  aromatic  1.378  0.020  1.378
 KFK  CAM  CAN  aromatic  1.383  0.020  1.383
 KFK  CAM  FAX  single    1.335  0.020  1.335
 KFK  CAN  FAY  single    1.337  0.020  1.337
 KFK  CAO  H1   single    0.930  0.020  1.080
 KFK  CAP  H2   single    0.930  0.020  1.080
 KFK  CAG  H3   single    0.970  0.020  1.090
 KFK  CAG  H4   single    0.970  0.020  1.090
 KFK  CAF  H5   single    0.970  0.020  1.090
 KFK  CAF  H6   single    0.970  0.020  1.090
 KFK  CAL  H7   single    0.970  0.020  1.090
 KFK  CAL  H8   single    0.970  0.020  1.090
 KFK  CAL  H9   single    0.970  0.020  1.090
 KFK  CAK  H10  single    0.970  0.020  1.090
 KFK  CAK  H11  single    0.970  0.020  1.090
 KFK  CAK  H12  single    0.970  0.020  1.090
 KFK  CAJ  H13  single    0.970  0.020  1.090
 KFK  CAJ  H14  single    0.970  0.020  1.090
 KFK  CAJ  H15  single    0.970  0.020  1.090
 KFK  CAW  H16  single    0.930  0.020  1.080
 KFK  CAV  H17  single    0.930  0.020  1.080
 KFK  CBC  H18  single    0.970  0.020  1.090
 KFK  CBC  H19  single    0.970  0.020  1.090
 KFK  CBC  H20  single    0.970  0.020  1.090
 KFK  CAS  H21  single    0.930  0.020  1.080
 KFK  CBD  H22  single    0.970  0.020  1.090
 KFK  CBD  H23  single    0.970  0.020  1.090
 KFK  CBF  H25  single    0.970  0.020  1.090
 KFK  CBF  H26  single    0.970  0.020  1.090
 KFK  CBF  H27  single    0.970  0.020  1.090
 KFK  CBG  H28  single    0.970  0.020  1.090
 KFK  CBG  H29  single    0.970  0.020  1.090
 KFK  CBG  H30  single    0.970  0.020  1.090

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
 KFK  CAO  CAN  CAM  120.60  3.000
 KFK  CAM  CAN  FAY  118.66  3.000
 KFK  CAO  CAN  FAY  120.73  3.000
 KFK  CAI  CAM  FAX  119.71  3.000
 KFK  FAX  CAM  CAN  119.55  3.000
 KFK  CAI  CAM  CAN  120.74  3.000
 KFK  H1   CAO  CAP  121.12  3.000
 KFK  H1   CAO  CAN  120.09  3.000
 KFK  CAP  CAO  CAN  118.79  3.000
 KFK  H2   CAP  CAQ  119.22  3.000
 KFK  H2   CAP  CAO  119.11  3.000
 KFK  CAQ  CAP  CAO  121.66  3.000
 KFK  CAR  CAQ  CAI  120.21  3.000
 KFK  CAI  CAQ  CAP  118.80  3.000
 KFK  CAR  CAQ  CAP  120.99  3.000
 KFK  OAH  CAI  CAQ  122.16  3.000
 KFK  OAH  CAI  CAM  118.45  3.000
 KFK  CAQ  CAI  CAM  119.39  3.000
 KFK  CAG  OAH  CAI  114.98  3.000
 KFK  H4   CAG  H3   107.68  3.000
 KFK  H4   CAG  CAF  109.74  3.000
 KFK  H3   CAG  CAF  110.54  3.000
 KFK  H4   CAG  OAH  110.16  3.000
 KFK  H3   CAG  OAH  110.02  3.000
 KFK  CAF  CAG  OAH  108.70  3.000
 KFK  H6   CAF  H5   106.70  3.000
 KFK  H6   CAF  CAD  111.12  3.000
 KFK  H5   CAF  CAD  109.91  3.000
 KFK  H6   CAF  CAG  109.86  3.000
 KFK  H5   CAF  CAG  108.85  3.000
 KFK  CAD  CAF  CAG  110.31  3.000
 KFK  CAC  CAD  CAE  104.61  3.000
 KFK  CAE  CAD  CAF  126.95  3.000
 KFK  CAC  CAD  CAF  128.34  3.000
 KFK  NAA  CAE  CAL  122.02  3.000
 KFK  CAL  CAE  CAD  127.03  3.000
 KFK  NAA  CAE  CAD  110.94  3.000
 KFK  H9   CAL  H8   108.02  3.000
 KFK  H9   CAL  H7   106.77  3.000
 KFK  H8   CAL  H7   107.95  3.000
 KFK  H9   CAL  CAE  110.97  3.000
 KFK  H8   CAL  CAE  111.39  3.000
 KFK  H7   CAL  CAE  111.54  3.000
 KFK  NAB  NAA  CAE  105.62  3.000
 KFK  CAC  NAB  CAK  127.06  3.000
 KFK  CAC  NAB  NAA  112.60  3.000
 KFK  CAK  NAB  NAA  120.21  3.000
 KFK  H12  CAK  H11  108.60  3.000
 KFK  H12  CAK  H10  108.93  3.000
 KFK  H11  CAK  H10  108.66  3.000
 KFK  H12  CAK  NAB  108.80  3.000
 KFK  H11  CAK  NAB  110.27  3.000
 KFK  H10  CAK  NAB  111.53  3.000
 KFK  CAJ  CAC  NAB  122.93  3.000
 KFK  NAB  CAC  CAD  106.22  3.000
 KFK  CAJ  CAC  CAD  130.85  3.000
 KFK  H15  CAJ  H14  107.51  3.000
 KFK  H15  CAJ  H13  107.37  3.000
 KFK  H14  CAJ  H13  107.56  3.000
 KFK  H15  CAJ  CAC  111.87  3.000
 KFK  H14  CAJ  CAC  110.38  3.000
 KFK  H13  CAJ  CAC  111.93  3.000
 KFK  CAS  CAR  CAW  120.15  3.000
 KFK  CAS  CAR  CAQ  119.74  3.000
 KFK  CAW  CAR  CAQ  120.11  3.000
 KFK  H16  CAW  CAV  118.90  3.000
 KFK  H16  CAW  CAR  118.90  3.000
 KFK  CAV  CAW  CAR  122.20  3.000
 KFK  H17  CAV  CAU  122.02  3.000
 KFK  H17  CAV  CAW  120.97  3.000
 KFK  CAU  CAV  CAW  117.00  3.000
 KFK  CAT  CAU  NBB  106.26  3.000
 KFK  CAT  CAU  CAV  121.88  3.000
 KFK  NBB  CAU  CAV  131.82  3.000
 KFK  NBA  NBB  CBC  120.56  3.000
 KFK  NBA  NBB  CAU  111.49  3.000
 KFK  CBC  NBB  CAU  127.59  3.000
 KFK  H20  CBC  H19  108.58  3.000
 KFK  H20  CBC  H18  108.82  3.000
 KFK  H19  CBC  H18  109.09  3.000
 KFK  H20  CBC  NBB  109.67  3.000
 KFK  H19  CBC  NBB  109.22  3.000
 KFK  H18  CBC  NBB  111.40  3.000
 KFK  CAZ  NBA  NBB  107.83  3.000
 KFK  CBD  CAZ  CAT  128.31  3.000
 KFK  CAT  CAZ  NBA  109.91  3.000
 KFK  CBD  CAZ  NBA  121.76  3.000
 KFK  CAS  CAT  CAZ  135.48  3.000
 KFK  CAS  CAT  CAU  119.96  3.000
 KFK  CAZ  CAT  CAU  104.49  3.000
 KFK  H21  CAS  CAT  120.86  3.000
 KFK  H21  CAS  CAR  120.31  3.000
 KFK  CAT  CAS  CAR  118.80  3.000
 KFK  H23  CBD  H22  106.44  3.000
 KFK  H23  CBD  NBE  107.95  3.000
 KFK  H22  CBD  NBE  111.79  3.000
 KFK  H23  CBD  CAZ  109.10  3.000
 KFK  H22  CBD  CAZ  108.88  3.000
 KFK  NBE  CBD  CAZ  112.46  3.000
 KFK  CBG  NBE  CBF  110.89  3.000
 KFK  CBF  NBE  CBD  112.26  3.000
 KFK  CBG  NBE  CBD  110.70  3.000
 KFK  H27  CBF  H26  107.13  3.000
 KFK  H27  CBF  H25  107.74  3.000
 KFK  H26  CBF  H25  107.72  3.000
 KFK  H27  CBF  NBE  111.00  3.000
 KFK  H26  CBF  NBE  109.91  3.000
 KFK  H25  CBF  NBE  113.11  3.000
 KFK  H30  CBG  H29  107.65  3.000
 KFK  H30  CBG  H28  107.76  3.000
 KFK  H29  CBG  H28  107.89  3.000
 KFK  H30  CBG  NBE  113.40  3.000
 KFK  H29  CBG  NBE  109.76  3.000
 KFK  H28  CBG  NBE  110.20  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
 KFK  CONST_01  CAQ  CAP  CAO  CAN     0.00   0.0  0
 KFK  CONST_02  CAQ  CAI  CAM  CAN     0.00   0.0  0
 KFK  CONST_03  CAR  CAQ  CAI  CAM   180.00   0.0  0
 KFK  CONST_04  CAP  CAQ  CAI  CAM     0.00   0.0  0
 KFK  CONST_05  CAP  CAO  CAN  CAM     0.00   0.0  0
 KFK  CONST_06  CAR  CAQ  CAP  CAO   180.00   0.0  0
 KFK  CONST_07  CAI  CAQ  CAP  CAO     0.00   0.0  0
 KFK  CONST_08  CAI  CAM  CAN  CAO     0.00   0.0  0
 KFK  CONST_11  CAV  CAW  CAR  CAQ   180.00   0.0  0
 KFK  CONST_12  CAT  CAS  CAR  CAQ   180.00   0.0  0
 KFK  CONST_15  NAA  NAB  CAC  CAD     0.00   0.0  0
 KFK  CONST_16  NAB  NAA  CAE  CAD     0.00   0.0  0
 KFK  CONST_17  NAB  CAC  CAD  CAE     0.00   0.0  0
 KFK  CONST_18  CAC  NAB  NAA  CAE     0.00   0.0  0
 KFK  CONST_19  CAC  CAD  CAE  NAA     0.00   0.0  0
 KFK  CONST_20  CAU  CAV  CAW  CAR     0.00   0.0  0
 KFK  CONST_21  CAZ  CAT  CAS  CAR   180.00   0.0  0
 KFK  CONST_22  CAU  CAT  CAS  CAR     0.00   0.0  0
 KFK  CONST_23  NBB  CAU  CAV  CAW   180.00   0.0  0
 KFK  CONST_24  CAT  CAU  CAV  CAW     0.00   0.0  0
 KFK  CONST_25  CAT  CAS  CAR  CAW     0.00   0.0  0
 KFK  CONST_26  NBA  NBB  CAU  CAV   180.00   0.0  0
 KFK  CONST_27  CAZ  CAT  CAU  CAV   180.00   0.0  0
 KFK  CONST_28  CAS  CAT  CAU  CAV     0.00   0.0  0
 KFK  CONST_29  CAS  CAR  CAW  CAV     0.00   0.0  0
 KFK  CONST_30  CAZ  NBA  NBB  CAU     0.00   0.0  0
 KFK  CONST_31  NBA  CAZ  CAT  CAU     0.00   0.0  0
 KFK  CONST_32  CAT  CAZ  NBA  NBB     0.00   0.0  0
 KFK  CONST_33  CAZ  CAT  CAU  NBB     0.00   0.0  0
 KFK  CONST_34  CAS  CAT  CAU  NBB   180.00   0.0  0
 KFK  CONST_35  CAT  CAU  NBB  NBA     0.00   0.0  0
 KFK  CONST_36  CAS  CAT  CAZ  NBA   180.00   0.0  0
 KFK  CONST_37  CAP  CAO  CAN  FAY   180.00   0.0  0
 KFK  CONST_38  CAI  CAM  CAN  FAY   180.00   0.0  0
 KFK  CONST_39  OAH  CAI  CAM  CAN   180.00   0.0  0
 KFK  CONST_40  CAQ  CAI  CAM  FAX   180.00   0.0  0
 KFK  CONST_41  CAO  CAN  CAM  FAX   180.00   0.0  0
 KFK  CONST_42  OAH  CAI  CAQ  CAP   180.00   0.0  0
 KFK  CONST_43  CAR  CAQ  CAI  OAH     0.00   0.0  0
 KFK  CONST_44  NAB  CAC  CAD  CAF   180.00   0.0  0
 KFK  CONST_45  NAA  CAE  CAD  CAF   180.00   0.0  0
 KFK  CONST_46  CAK  NAB  CAC  CAD   180.00   0.0  0
 KFK  CONST_47  CAJ  CAC  CAD  CAE   180.00   0.0  0
 KFK  CONST_48  CAK  NAB  NAA  CAE   180.00   0.0  0
 KFK  CONST_49  CAC  CAD  CAE  CAL   180.00   0.0  0
 KFK  CONST_50  NAB  NAA  CAE  CAL   180.00   0.0  0
 KFK  CONST_51  CAJ  CAC  NAB  NAA   180.00   0.0  0
 KFK  CONST_52  CBC  NBB  CAU  CAV     0.00   0.0  0
 KFK  CONST_53  CBD  CAZ  CAT  CAU   180.00   0.0  0
 KFK  CONST_54  CBD  CAZ  NBA  NBB   180.00   0.0  0
 KFK  CONST_55  CAZ  NBA  NBB  CBC   180.00   0.0  0
 KFK  CONST_56  CAT  CAU  NBB  CBC   180.00   0.0  0
 KFK  CONST_57  CBD  CAZ  CAT  CAS     0.00   0.0  0
 KFK  CONST_58  H2   CAP  CAO  CAN   180.00   0.0  0
 KFK  CONST_59  H1   CAO  CAN  CAM   180.00   0.0  0
 KFK  CONST_60  H16  CAW  CAR  CAQ     0.00   0.0  0
 KFK  CONST_61  H21  CAS  CAR  CAQ     0.00   0.0  0
 KFK  CONST_62  H17  CAV  CAW  CAR   180.00   0.0  0
 KFK  Var_01    CAC  CAD  CAF  CAG   -85.63  30.0  2
 KFK  Var_02    NBE  CBD  CAZ  NBA    76.41  30.0  2
 KFK  Var_03    H13  CAJ  CAC  CAD  -124.27  30.0  2
 KFK  Var_04    H7   CAL  CAE  CAD    72.04  30.0  2
 KFK  Var_05    H10  CAK  NAB  NAA    94.49  30.0  2
 KFK  Var_06    H18  CBC  NBB  CAU    86.53  30.0  2
 KFK  Var_07    CAF  CAG  OAH  CAI   172.57  30.0  2
 KFK  Var_08    CAD  CAF  CAG  OAH  -173.24  30.0  1
 KFK  Var_09    CBG  NBE  CBD  CAZ  -168.95  30.0  2
 KFK  Var_10    H28  CBG  NBE  CBD    59.38  30.0  3
 KFK  Var_11    H25  CBF  NBE  CBD    62.77  30.0  3

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
 KFK  plan-1  CAF  0.020
 KFK  plan-1  CAD  0.020
 KFK  plan-1  CAE  0.020
 KFK  plan-1  CAL  0.020
 KFK  plan-1  NAA  0.020
 KFK  plan-1  NAB  0.020
 KFK  plan-1  CAK  0.020
 KFK  plan-1  CAC  0.020
 KFK  plan-1  CAJ  0.020
 KFK  plan-2  FAY  0.020
 KFK  plan-2  CAN  0.020
 KFK  plan-2  CAM  0.020
 KFK  plan-2  FAX  0.020
 KFK  plan-2  CAO  0.020
 KFK  plan-2  CAP  0.020
 KFK  plan-2  CAQ  0.020
 KFK  plan-2  CAI  0.020
 KFK  plan-2  OAH  0.020
 KFK  plan-2  CAR  0.020
 KFK  plan-2  H1   0.020
 KFK  plan-2  H2   0.020
 KFK  plan-3  CAQ  0.020
 KFK  plan-3  CAR  0.020
 KFK  plan-3  CAW  0.020
 KFK  plan-3  CAV  0.020
 KFK  plan-3  CAU  0.020
 KFK  plan-3  NBB  0.020
 KFK  plan-3  CBC  0.020
 KFK  plan-3  NBA  0.020
 KFK  plan-3  CAZ  0.020
 KFK  plan-3  CAT  0.020
 KFK  plan-3  CAS  0.020
 KFK  plan-3  CBD  0.020
 KFK  plan-3  H16  0.020
 KFK  plan-3  H17  0.020
 KFK  plan-3  H21  0.020

