# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 23:19:44 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cc2nc(oc2cc1N3CCCCC3)N4CCOCC4)c5cccc(n5)c6cnc7[nH]ccc7c6
#
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
 KFD  KFD  N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide  ligand  68  39  .  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_KFD
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
 KFD  CAL  C  CH2   0  -0.308  -0.6073   1.4298  -1.8641
 KFD  CAM  C  CH2   0  -0.447  -2.0772   1.8137  -1.9046
 KFD  CAN  C  CH2   0  -0.439  -2.3190   3.1280  -1.1727
 KFD  CAO  C  CH2   0  -0.439  -1.7243   3.0793   0.2288
 KFD  CAP  C  CH2   0  -0.292  -0.2642   2.6572   0.1914
 KFD  NAK  N  NT    0  -0.515  -0.1334   1.3724  -0.4796
 KFD  CAJ  C  CR6   0   0.219   1.1124   0.7224  -0.3312
 KFD  CAI  C  CR16  0  -0.400   2.3170   1.4216  -0.2642
 KFD  CAH  C  CR56  0   0.346   3.4573   0.6719  -0.1113
 KFD  OBM  O  O     0  -0.476   4.7522   1.0959  -0.0112
 KFD  CAG  C  CR5   0   0.753   5.4700  -0.0419   0.1330
 KFD  NAQ  N  NT    0  -0.543   6.7908   0.0870   0.3005
 KFD  CAR  C  CH2   0  -0.328   7.5070   1.3190   0.0071
 KFD  CAS  C  CH2   0  -0.189   8.6936   1.4393   0.9453
 KFD  OAT  O  O2    0  -0.482   9.5203   0.2996   0.8887
 KFD  CAU  C  CH2   0  -0.190   8.8067  -0.8610   1.2505
 KFD  CAV  C  CH2   0  -0.321   7.6237  -1.1036   0.3317
 KFD  NBL  N  N     0  -0.529   4.7776  -1.1408   0.1217
 KFD  CAF  C  CR56  0   0.188   3.4727  -0.7121  -0.0289
 KFD  CAE  C  CR16  0  -0.426   2.2823  -1.4213  -0.0915
 KFD  CAD  C  CR6   0   0.323   1.1031  -0.6911  -0.2382
 KFD  NAC  N  NH1   0  -0.749  -0.1623  -1.2789  -0.2682
 KFD  CAB  C  C     0   0.520  -0.5017  -2.5447  -0.5679
 KFD  OAA  O  O     0  -0.465   0.2781  -3.4536  -0.8047
 KFD  CAW  C  CR6   0   0.119  -1.9875  -2.7732  -0.6123
 KFD  NBB  N  N     0  -0.475  -2.7733  -1.7369  -0.3529
 KFD  CAX  C  CR16  0  -0.304  -2.4750  -4.0282  -0.9429
 KFD  CAY  C  CR16  0  -0.141  -3.8515  -4.1901  -0.9919
 KFD  CAZ  C  CR16  0  -0.334  -4.6725  -3.1124  -0.7171
 KFD  CBA  C  CR6   0   0.236  -4.0931  -1.8789  -0.4043
 KFD  CBC  C  CR6   0  -0.041  -4.9081  -0.6883  -0.1023
 KFD  CBK  C  CR16  0  -0.249  -4.4228   0.3048   0.7417
 KFD  CBJ  C  CR56  0   0.038  -5.2326   1.4033   0.9955
 KFD  CBI  C  CR15  0  -0.441  -5.1440   2.5945   1.7787
 KFD  CBH  C  CR15  0   0.003  -6.3128   3.2700   1.5851
 KFD  NBG  N  NR15  0  -0.661  -7.1240   2.5725   0.7304
 KFD  CBF  C  CR56  0   0.467  -6.4952   1.4295   0.3551
 KFD  NBE  N  N     0  -0.421  -6.9749   0.5069  -0.4630
 KFD  CBD  C  CR16  0  -0.121  -6.1827  -0.5296  -0.6749
 KFD  H1   H  HCH2  0   0.248  -0.4598   0.4548  -2.3316
 KFD  H2   H  HCH2  0   0.216  -0.0105   2.1525  -2.4436
 KFD  H3   H  HCH2  0   0.231  -2.4001   1.8871  -2.9455
 KFD  H4   H  HCH2  0   0.233  -2.6644   1.0159  -1.4405
 KFD  H5   H  HCH2  0   0.212  -1.8556   3.9468  -1.7338
 KFD  H6   H  HCH2  0   0.233  -3.3880   3.3450  -1.1214
 KFD  H7   H  HCH2  0   0.231  -1.8043   4.0537   0.7158
 KFD  H8   H  HCH2  0   0.224  -2.2831   2.3691   0.8432
 KFD  H9   H  HCH2  0   0.200   0.3218   3.4428  -0.3126
 KFD  H10  H  HCH2  0   0.246   0.1272   2.5635   1.2058
 KFD  H11  H  HCR6  0   0.275   2.3477   2.5010  -0.3311
 KFD  H12  H  HCH2  0   0.247   7.8476   1.3133  -1.0347
 KFD  H13  H  HCH2  0   0.276   6.8611   2.1836   0.1429
 KFD  H14  H  HCH2  0   0.249   9.2978   2.3003   0.6577
 KFD  H15  H  HCH2  0   0.213   8.3316   1.6046   1.9693
 KFD  H16  H  HCH2  0   0.249   9.4949  -1.7043   1.1886
 KFD  H17  H  HCH2  0   0.212   8.4502  -0.7877   2.2871
 KFD  H18  H  HCH2  0   0.274   7.0451  -1.9468   0.7031
 KFD  H19  H  HCH2  0   0.245   7.9670  -1.3480  -0.6800
 KFD  H20  H  HCR6  0   0.273   2.2771  -2.4961  -0.0079
 KFD  H21  H  HNH1  0   0.420  -0.9309  -0.6262  -0.1373
 KFD  H22  H  HCR6  0   0.276  -1.8051  -4.8491  -1.1528
 KFD  H23  H  HCR6  0   0.281  -4.2810  -5.1524  -1.2356
 KFD  H24  H  HCR6  0   0.276  -5.7467  -3.2332  -0.7271
 KFD  H25  H  HCR6  0   0.260  -3.4428   0.2074   1.1906
 KFD  H26  H  HCR5  0   0.251  -4.3232   2.9113   2.4011
 KFD  H27  H  HCR5  0   0.291  -6.6378   4.2117   1.9961
 KFD  H28  H  HNR5  0   0.413  -8.0429   2.8573   0.4328
 KFD  H29  H  HCR6  0   0.257  -6.5644  -1.2793  -1.3592

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
 KFD  NBE  CBD  aromatic  1.322  0.020  1.322
 KFD  NBE  CBF  aromatic  1.323  0.020  1.323
 KFD  CBD  CBC  aromatic  1.406  0.020  1.406
 KFD  NBG  CBF  aromatic  1.357  0.020  1.357
 KFD  NBG  CBH  aromatic  1.369  0.020  1.369
 KFD  CBF  CBJ  aromatic  1.416  0.020  1.416
 KFD  CAZ  CAY  aromatic  1.382  0.020  1.382
 KFD  CAZ  CBA  aromatic  1.398  0.020  1.398
 KFD  CBC  CBA  single    1.474  0.020  1.474
 KFD  CBC  CBK  aromatic  1.391  0.020  1.391
 KFD  CAY  CAX  aromatic  1.387  0.020  1.387
 KFD  CBA  NBB  aromatic  1.328  0.020  1.328
 KFD  CBH  CBI  aromatic  1.364  0.020  1.364
 KFD  CBJ  CBK  aromatic  1.388  0.020  1.388
 KFD  CBJ  CBI  aromatic  1.428  0.020  1.428
 KFD  CAX  CAW  aromatic  1.386  0.020  1.386
 KFD  NBB  CAW  aromatic  1.326  0.020  1.326
 KFD  CAW  CAB  single    1.504  0.020  1.504
 KFD  CAB  OAA  double    1.221  0.020  1.221
 KFD  CAB  NAC  single    1.344  0.020  1.344
 KFD  CAO  CAP  single    1.520  0.020  1.520
 KFD  CAO  CAN  single    1.523  0.020  1.523
 KFD  NAC  CAD  single    1.396  0.020  1.396
 KFD  CAP  NAK  single    1.455  0.020  1.455
 KFD  CAN  CAM  single    1.524  0.020  1.524
 KFD  NAK  CAJ  single    1.413  0.020  1.413
 KFD  NAK  CAL  single    1.464  0.020  1.464
 KFD  CAM  CAL  single    1.520  0.020  1.520
 KFD  CAD  CAJ  aromatic  1.417  0.020  1.417
 KFD  CAD  CAE  aromatic  1.395  0.020  1.395
 KFD  CAJ  CAI  aromatic  1.394  0.020  1.394
 KFD  CAE  CAF  aromatic  1.387  0.020  1.387
 KFD  CAI  CAH  aromatic  1.373  0.020  1.373
 KFD  CAF  CAH  aromatic  1.387  0.020  1.387
 KFD  CAF  NBL  aromatic  1.382  0.020  1.382
 KFD  CAH  OBM  aromatic  1.366  0.020  1.366
 KFD  NBL  CAG  aromatic  1.299  0.020  1.299
 KFD  OBM  CAG  aromatic  1.353  0.020  1.353
 KFD  CAG  NAQ  single    1.338  0.020  1.338
 KFD  CAR  NAQ  single    1.455  0.020  1.455
 KFD  CAR  CAS  single    1.518  0.020  1.518
 KFD  NAQ  CAV  single    1.453  0.020  1.453
 KFD  CAV  CAU  single    1.517  0.020  1.517
 KFD  CAS  OAT  single    1.409  0.020  1.409
 KFD  CAU  OAT  single    1.410  0.020  1.410
 KFD  CAL  H1   single    0.970  0.020  1.090
 KFD  CAL  H2   single    0.970  0.020  1.090
 KFD  CAM  H3   single    0.970  0.020  1.090
 KFD  CAM  H4   single    0.970  0.020  1.090
 KFD  CAN  H5   single    0.970  0.020  1.090
 KFD  CAN  H6   single    0.970  0.020  1.090
 KFD  CAO  H7   single    0.970  0.020  1.090
 KFD  CAO  H8   single    0.970  0.020  1.090
 KFD  CAP  H9   single    0.970  0.020  1.090
 KFD  CAP  H10  single    0.970  0.020  1.090
 KFD  CAI  H11  single    0.930  0.020  1.080
 KFD  CAR  H12  single    0.970  0.020  1.090
 KFD  CAR  H13  single    0.970  0.020  1.090
 KFD  CAS  H14  single    0.970  0.020  1.090
 KFD  CAS  H15  single    0.970  0.020  1.090
 KFD  CAU  H16  single    0.970  0.020  1.090
 KFD  CAU  H17  single    0.970  0.020  1.090
 KFD  CAV  H18  single    0.970  0.020  1.090
 KFD  CAV  H19  single    0.970  0.020  1.090
 KFD  CAE  H20  single    0.930  0.020  1.080
 KFD  NAC  H21  single    0.860  0.020  1.020
 KFD  CAX  H22  single    0.930  0.020  1.080
 KFD  CAY  H23  single    0.930  0.020  1.080
 KFD  CAZ  H24  single    0.930  0.020  1.080
 KFD  CBK  H25  single    0.930  0.020  1.080
 KFD  CBI  H26  single    0.930  0.020  1.080
 KFD  CBH  H27  single    0.930  0.020  1.080
 KFD  NBG  H28  single    0.860  0.020  1.020
 KFD  CBD  H29  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
 KFD  H2   CAL  H1   106.70  3.000
 KFD  H2   CAL  NAK  110.35  3.000
 KFD  H1   CAL  NAK  109.05  3.000
 KFD  H2   CAL  CAM  110.13  3.000
 KFD  H1   CAL  CAM  110.18  3.000
 KFD  NAK  CAL  CAM  110.37  3.000
 KFD  H4   CAM  H3   107.13  3.000
 KFD  H4   CAM  CAN  109.88  3.000
 KFD  H3   CAM  CAN  110.67  3.000
 KFD  H4   CAM  CAL  108.88  3.000
 KFD  H3   CAM  CAL  109.17  3.000
 KFD  CAN  CAM  CAL  111.01  3.000
 KFD  H6   CAN  H5   106.83  3.000
 KFD  H6   CAN  CAO  110.20  3.000
 KFD  H5   CAN  CAO  109.26  3.000
 KFD  H6   CAN  CAM  110.45  3.000
 KFD  H5   CAN  CAM  109.37  3.000
 KFD  CAO  CAN  CAM  110.64  3.000
 KFD  H8   CAO  H7   106.96  3.000
 KFD  H8   CAO  CAP  108.93  3.000
 KFD  H7   CAO  CAP  109.21  3.000
 KFD  H8   CAO  CAN  109.78  3.000
 KFD  H7   CAO  CAN  110.68  3.000
 KFD  CAP  CAO  CAN  111.17  3.000
 KFD  H10  CAP  H9   107.19  3.000
 KFD  H10  CAP  NAK  108.69  3.000
 KFD  H9   CAP  NAK  111.75  3.000
 KFD  H10  CAP  CAO  110.21  3.000
 KFD  H9   CAP  CAO  108.91  3.000
 KFD  NAK  CAP  CAO  110.05  3.000
 KFD  CAJ  NAK  CAP  115.91  3.000
 KFD  CAJ  NAK  CAL  113.74  3.000
 KFD  CAP  NAK  CAL  111.85  3.000
 KFD  CAD  CAJ  CAI  120.19  3.000
 KFD  CAI  CAJ  NAK  122.41  3.000
 KFD  CAD  CAJ  NAK  117.39  3.000
 KFD  H11  CAI  CAH  121.87  3.000
 KFD  H11  CAI  CAJ  121.46  3.000
 KFD  CAH  CAI  CAJ  116.67  3.000
 KFD  CAF  CAH  OBM  107.15  3.000
 KFD  OBM  CAH  CAI  128.74  3.000
 KFD  CAF  CAH  CAI  124.11  3.000
 KFD  CAG  OBM  CAH  104.46  3.000
 KFD  NBL  CAG  NAQ  127.52  3.000
 KFD  NAQ  CAG  OBM  117.14  3.000
 KFD  NBL  CAG  OBM  115.32  3.000
 KFD  CAV  NAQ  CAR  114.58  3.000
 KFD  CAV  NAQ  CAG  119.31  3.000
 KFD  CAR  NAQ  CAG  122.85  3.000
 KFD  H13  CAR  H12  107.90  3.000
 KFD  H13  CAR  CAS  108.91  3.000
 KFD  H12  CAR  CAS  110.19  3.000
 KFD  H13  CAR  NAQ  110.83  3.000
 KFD  H12  CAR  NAQ  109.89  3.000
 KFD  CAS  CAR  NAQ  109.11  3.000
 KFD  H15  CAS  H14  108.04  3.000
 KFD  H15  CAS  OAT  110.63  3.000
 KFD  H14  CAS  OAT  107.64  3.000
 KFD  H15  CAS  CAR  109.30  3.000
 KFD  H14  CAS  CAR  109.44  3.000
 KFD  OAT  CAS  CAR  111.70  3.000
 KFD  CAU  OAT  CAS  111.02  3.000
 KFD  H17  CAU  H16  108.06  3.000
 KFD  H17  CAU  CAV  109.21  3.000
 KFD  H16  CAU  CAV  109.52  3.000
 KFD  H17  CAU  OAT  110.57  3.000
 KFD  H16  CAU  OAT  107.62  3.000
 KFD  CAV  CAU  OAT  111.77  3.000
 KFD  H19  CAV  H18  107.99  3.000
 KFD  H19  CAV  CAU  110.51  3.000
 KFD  H18  CAV  CAU  109.38  3.000
 KFD  H19  CAV  NAQ  110.02  3.000
 KFD  H18  CAV  NAQ  109.72  3.000
 KFD  CAU  CAV  NAQ  109.20  3.000
 KFD  CAF  NBL  CAG  104.00  3.000
 KFD  CAE  CAF  NBL  131.06  3.000
 KFD  NBL  CAF  CAH  109.06  3.000
 KFD  CAE  CAF  CAH  119.88  3.000
 KFD  H20  CAE  CAD  121.74  3.000
 KFD  H20  CAE  CAF  120.69  3.000
 KFD  CAD  CAE  CAF  117.56  3.000
 KFD  NAC  CAD  CAE  123.26  3.000
 KFD  CAE  CAD  CAJ  121.58  3.000
 KFD  NAC  CAD  CAJ  115.14  3.000
 KFD  H21  NAC  CAB  116.25  3.000
 KFD  H21  NAC  CAD  114.35  3.000
 KFD  CAB  NAC  CAD  129.07  3.000
 KFD  CAW  CAB  OAA  120.81  3.000
 KFD  OAA  CAB  NAC  125.66  3.000
 KFD  CAW  CAB  NAC  113.52  3.000
 KFD  CAX  CAW  NBB  123.07  3.000
 KFD  NBB  CAW  CAB  117.45  3.000
 KFD  CAX  CAW  CAB  119.47  3.000
 KFD  CBA  NBB  CAW  119.84  3.000
 KFD  H22  CAX  CAY  121.33  3.000
 KFD  H22  CAX  CAW  121.08  3.000
 KFD  CAY  CAX  CAW  117.59  3.000
 KFD  H23  CAY  CAZ  120.17  3.000
 KFD  H23  CAY  CAX  120.39  3.000
 KFD  CAZ  CAY  CAX  119.44  3.000
 KFD  H24  CAZ  CBA  120.83  3.000
 KFD  H24  CAZ  CAY  120.08  3.000
 KFD  CBA  CAZ  CAY  119.09  3.000
 KFD  CBC  CBA  CAZ  121.96  3.000
 KFD  CBC  CBA  NBB  117.07  3.000
 KFD  CAZ  CBA  NBB  120.97  3.000
 KFD  CBD  CBC  CBK  118.87  3.000
 KFD  CBK  CBC  CBA  120.54  3.000
 KFD  CBD  CBC  CBA  120.58  3.000
 KFD  H25  CBK  CBJ  121.58  3.000
 KFD  H25  CBK  CBC  120.23  3.000
 KFD  CBJ  CBK  CBC  118.19  3.000
 KFD  CBF  CBJ  CBI  106.73  3.000
 KFD  CBI  CBJ  CBK  136.38  3.000
 KFD  CBF  CBJ  CBK  116.89  3.000
 KFD  H26  CBI  CBH  126.10  3.000
 KFD  H26  CBI  CBJ  127.52  3.000
 KFD  CBH  CBI  CBJ  106.38  3.000
 KFD  H27  CBH  NBG  120.30  3.000
 KFD  H27  CBH  CBI  129.58  3.000
 KFD  NBG  CBH  CBI  110.12  3.000
 KFD  H28  NBG  CBF  125.39  3.000
 KFD  H28  NBG  CBH  125.52  3.000
 KFD  CBF  NBG  CBH  109.09  3.000
 KFD  NBE  CBF  NBG  126.17  3.000
 KFD  NBG  CBF  CBJ  107.67  3.000
 KFD  NBE  CBF  CBJ  126.16  3.000
 KFD  CBD  NBE  CBF  115.39  3.000
 KFD  H29  CBD  NBE  115.62  3.000
 KFD  H29  CBD  CBC  119.86  3.000
 KFD  NBE  CBD  CBC  124.50  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
 KFD  CONST_01  CAF  CAE  CAD  CAJ     0.00   0.0  0
 KFD  CONST_02  CAF  CAH  CAI  CAJ     0.00   0.0  0
 KFD  CONST_03  OBM  CAH  CAI  CAJ   180.00   0.0  0
 KFD  CONST_04  CAE  CAD  CAJ  CAI     0.00   0.0  0
 KFD  CONST_05  CAE  CAF  CAH  CAI     0.00   0.0  0
 KFD  CONST_06  NBL  CAF  CAH  CAI   180.00   0.0  0
 KFD  CONST_07  CAG  OBM  CAH  CAI   180.00   0.0  0
 KFD  CONST_08  CAD  CAJ  CAI  CAH     0.00   0.0  0
 KFD  CONST_09  CAD  CAE  CAF  CAH     0.00   0.0  0
 KFD  CONST_10  CAG  NBL  CAF  CAH     0.00   0.0  0
 KFD  CONST_11  NBL  CAG  OBM  CAH     0.00   0.0  0
 KFD  CONST_12  CAE  CAF  CAH  OBM   180.00   0.0  0
 KFD  CONST_13  NBL  CAF  CAH  OBM     0.00   0.0  0
 KFD  CONST_14  CAF  NBL  CAG  OBM     0.00   0.0  0
 KFD  CONST_15  CAE  CAF  NBL  CAG   180.00   0.0  0
 KFD  CONST_16  CAF  CAH  OBM  CAG     0.00   0.0  0
 KFD  CONST_17  CAD  CAE  CAF  NBL   180.00   0.0  0
 KFD  CONST_18  CAZ  CAY  CAX  CAW     0.00   0.0  0
 KFD  CONST_19  CAZ  CBA  NBB  CAW     0.00   0.0  0
 KFD  CONST_20  CBC  CBA  NBB  CAW   180.00   0.0  0
 KFD  CONST_21  CAY  CAZ  CBA  NBB     0.00   0.0  0
 KFD  CONST_24  CAY  CAX  CAW  NBB     0.00   0.0  0
 KFD  CONST_25  CBA  CAZ  CAY  CAX     0.00   0.0  0
 KFD  CONST_26  CBA  NBB  CAW  CAX     0.00   0.0  0
 KFD  CONST_27  CBC  CBA  CAZ  CAY   180.00   0.0  0
 KFD  CONST_30  NBE  CBD  CBC  CBA   180.00   0.0  0
 KFD  CONST_31  CBJ  CBK  CBC  CBA   180.00   0.0  0
 KFD  CONST_32  CBF  NBE  CBD  CBC     0.00   0.0  0
 KFD  CONST_33  CBF  CBJ  CBK  CBC     0.00   0.0  0
 KFD  CONST_34  CBI  CBJ  CBK  CBC   180.00   0.0  0
 KFD  CONST_35  NBE  CBD  CBC  CBK     0.00   0.0  0
 KFD  CONST_36  NBE  CBF  CBJ  CBK     0.00   0.0  0
 KFD  CONST_37  NBG  CBF  CBJ  CBK   180.00   0.0  0
 KFD  CONST_38  CBH  CBI  CBJ  CBK   180.00   0.0  0
 KFD  CONST_39  CBD  NBE  CBF  CBJ     0.00   0.0  0
 KFD  CONST_40  CBH  NBG  CBF  CBJ     0.00   0.0  0
 KFD  CONST_41  CBD  CBC  CBK  CBJ     0.00   0.0  0
 KFD  CONST_42  NBG  CBH  CBI  CBJ     0.00   0.0  0
 KFD  CONST_43  CBF  NBG  CBH  CBI     0.00   0.0  0
 KFD  CONST_44  NBE  CBF  CBJ  CBI   180.00   0.0  0
 KFD  CONST_45  NBG  CBF  CBJ  CBI     0.00   0.0  0
 KFD  CONST_46  NBE  CBF  NBG  CBH   180.00   0.0  0
 KFD  CONST_47  CBF  CBJ  CBI  CBH     0.00   0.0  0
 KFD  CONST_48  CBD  NBE  CBF  NBG   180.00   0.0  0
 KFD  CONST_49  CAE  CAD  CAJ  NAK   180.00   0.0  0
 KFD  CONST_50  CAH  CAI  CAJ  NAK   180.00   0.0  0
 KFD  CONST_51  NAQ  CAG  OBM  CAH   180.00   0.0  0
 KFD  CONST_52  CAF  NBL  CAG  NAQ   180.00   0.0  0
 KFD  CONST_53  NAC  CAD  CAJ  NAK     0.00   0.0  0
 KFD  CONST_54  NAC  CAD  CAJ  CAI   180.00   0.0  0
 KFD  CONST_55  NAC  CAD  CAE  CAF   180.00   0.0  0
 KFD  CONST_56  CAY  CAX  CAW  CAB   180.00   0.0  0
 KFD  CONST_57  CBA  NBB  CAW  CAB   180.00   0.0  0
 KFD  CONST_58  H11  CAI  CAJ  NAK     0.00   0.0  0
 KFD  CONST_59  H20  CAE  CAD  CAJ   180.00   0.0  0
 KFD  CONST_60  H23  CAY  CAX  CAW   180.00   0.0  0
 KFD  CONST_61  H24  CAZ  CBA  NBB   180.00   0.0  0
 KFD  CONST_62  H22  CAX  CAW  NBB   180.00   0.0  0
 KFD  CONST_63  H29  CBD  CBC  CBA     0.00   0.0  0
 KFD  CONST_64  H25  CBK  CBC  CBA     0.00   0.0  0
 KFD  CONST_65  H26  CBI  CBJ  CBK     0.00   0.0  0
 KFD  CONST_66  H28  NBG  CBF  CBJ   180.00   0.0  0
 KFD  CONST_67  H27  CBH  CBI  CBJ   180.00   0.0  0
 KFD  CONST_68  CAW  CAB  NAC  CAD   180.00   0.0  0
 KFD  CONST_71  H21  NAC  CAD  CAJ     0.00   0.0  0
 KFD  CONST_72  OAA  CAB  NAC  CAD     0.00   0.0  0
 KFD  Var_01    CAO  CAP  NAK  CAL    60.76  30.0  1
 KFD  Var_02    CAD  CAJ  NAK  CAL   -83.91  30.0  2
 KFD  Var_03    CAO  CAN  CAM  CAL   -52.10  30.0  1
 KFD  Var_04    CAP  CAO  CAN  CAM    52.52  30.0  1
 KFD  Var_05    CAP  NAK  CAL  CAM   -60.60  30.0  1
 KFD  Var_06    NAK  CAP  CAO  CAN   -56.40  30.0  1
 KFD  Var_07    NAK  CAL  CAM  CAN    55.65  30.0  1
 KFD  Var_08    CAR  NAQ  CAG  OBM   -15.66  30.0  2
 KFD  Var_09    CAS  CAR  NAQ  CAG   148.89  30.0  1
 KFD  Var_10    CAU  CAV  NAQ  CAG  -148.23  30.0  1
 KFD  Var_11    OAT  CAS  CAR  NAQ    54.56  30.0  1
 KFD  Var_12    OAT  CAU  CAV  NAQ   -54.29  30.0  1
 KFD  Var_13    CAV  CAU  OAT  CAS    59.74  30.0  1
 KFD  Var_14    CAX  CAW  CAB  NAC   178.41  30.0  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
 KFD  plan-1  CAB  0.020
 KFD  plan-1  CAW  0.020
 KFD  plan-1  NBB  0.020
 KFD  plan-1  CAX  0.020
 KFD  plan-1  CAY  0.020
 KFD  plan-1  CAZ  0.020
 KFD  plan-1  CBA  0.020
 KFD  plan-1  CBC  0.020
 KFD  plan-1  H22  0.020
 KFD  plan-1  H23  0.020
 KFD  plan-1  H24  0.020
 KFD  plan-2  NAK  0.020
 KFD  plan-2  CAJ  0.020
 KFD  plan-2  CAI  0.020
 KFD  plan-2  CAH  0.020
 KFD  plan-2  OBM  0.020
 KFD  plan-2  CAG  0.020
 KFD  plan-2  NAQ  0.020
 KFD  plan-2  NBL  0.020
 KFD  plan-2  CAF  0.020
 KFD  plan-2  CAE  0.020
 KFD  plan-2  CAD  0.020
 KFD  plan-2  NAC  0.020
 KFD  plan-2  H11  0.020
 KFD  plan-2  H20  0.020
 KFD  plan-3  CBA  0.020
 KFD  plan-3  CBC  0.020
 KFD  plan-3  CBK  0.020
 KFD  plan-3  CBJ  0.020
 KFD  plan-3  CBI  0.020
 KFD  plan-3  CBH  0.020
 KFD  plan-3  NBG  0.020
 KFD  plan-3  CBF  0.020
 KFD  plan-3  NBE  0.020
 KFD  plan-3  CBD  0.020
 KFD  plan-3  H25  0.020
 KFD  plan-3  H26  0.020
 KFD  plan-3  H27  0.020
 KFD  plan-3  H28  0.020
 KFD  plan-3  H29  0.020
 KFD  plan-4  CAD  0.020
 KFD  plan-4  NAC  0.020
 KFD  plan-4  CAB  0.020
 KFD  plan-4  OAA  0.020
 KFD  plan-4  CAW  0.020
 KFD  plan-4  H21  0.020

