# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 04:15:28 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: N-acetyl-L-isoleucyl-N-[(1R)-2-(4-hydroxyphenyl)-1-phosphonoethyl]-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(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
 K26  K26  N-acetyl-L-isoleucyl-N-[(1R)-2-(4-hydroxyphenyl)-1-phosphonoethyl]-L-tyrosinamide  ligand  71  37  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K26
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
 K26  CAR   C  CR16  0  -0.294  -10.8096  25.1352   -8.3268
 K26  CAN   C  CR16  0  -0.320   -9.5225  25.4735   -7.9429
 K26  CBD   C  CR6   0   0.346   -8.6815  26.1274   -8.8397
 K26  OAI   O  OH1   0  -0.637   -7.4340  26.4371   -8.4245
 K26  CAO   C  CR16  0  -0.355   -9.1453  26.4285  -10.1152
 K26  CAS   C  CR16  0  -0.292  -10.4384  26.0841  -10.4811
 K26  CBF   C  CR6   0   0.135  -11.2954  25.4364   -9.5972
 K26  CAV   C  CH2   0  -0.558  -12.6859  25.0310  -10.0000
 K26  CBI   C  CH1   0  -0.368  -12.7055  23.6270  -10.6236
 K26  PBK   P  P     0   1.389  -14.4089  23.0880  -10.9976
 K26  OAJ   O  OH1   0  -0.737  -14.1471  21.5882  -11.4977
 K26  OAK   O  OH1   0  -0.746  -15.1791  22.9937   -9.5900
 K26  OAG   O  O     0  -0.709  -15.1568  23.9760  -11.9177
 K26  NAY   N  NH1   0  -0.641  -11.9297  23.5990  -11.8367
 K26  C     C  C     0   0.591  -10.9374  22.7237  -12.0747
 K26  O     O  O     0  -0.475  -10.6619  21.7879  -11.3451
 K26  CA    C  CH1   0  -0.225  -10.1494  22.9899  -13.3530
 K26  N     N  NH1   0  -0.620   -8.7456  22.9598  -13.0414
 K26  CBB   C  C     0   0.581   -7.9468  24.0378  -13.0383
 K26  OAF   O  O     0  -0.478   -8.3235  25.1698  -13.2943
 K26  CBJ   C  CH1   0  -0.194   -6.4856  23.7530  -12.6978
 K26  CBG   C  CH1   0  -0.231   -6.1623  24.1931  -11.2570
 K26  CAC   C  CH3   0  -0.687   -7.0483  23.4335  -10.2729
 K26  CAT   C  CH2   0  -0.408   -4.6772  23.9810  -10.9561
 K26  CAA   C  CH3   0  -0.670   -4.2348  24.5345   -9.6078
 K26  NAX   N  NH1   0  -0.624   -5.6684  24.4192  -13.6810
 K26  CAZ   C  C     0   0.534   -5.0137  23.7817  -14.6715
 K26  CAB   C  CH3   0  -0.779   -4.2934  24.6826  -15.6429
 K26  OAD   O  O     0  -0.498   -4.9807  22.5642  -14.7798
 K26  CB    C  CH2   0  -0.527  -10.4812  21.9509  -14.4362
 K26  CG    C  CR6   0   0.120   -9.7880  22.2854  -15.7266
 K26  CD1   C  CR16  0  -0.297  -10.4342  23.0291  -16.7085
 K26  CE1   C  CR16  0  -0.371   -9.7863  23.4129  -17.8740
 K26  CZ    C  CR6   0   0.338   -8.4545  23.0619  -18.0751
 K26  OH    O  OH1   0  -0.635   -7.7671  23.4087  -19.1836
 K26  CE2   C  CR16  0  -0.317   -7.7909  22.3183  -17.1025
 K26  CD2   C  CR16  0  -0.278   -8.4571  21.9358  -15.9504
 K26  HAR   H  HCR6  0   0.248  -11.4508  24.6280   -7.6147
 K26  HAN   H  HCR6  0   0.260   -9.1678  25.2332   -6.9482
 K26  HAI   H  HOH1  0   0.469   -6.9526  26.8949   -9.1216
 K26  HAO   H  HCR6  0   0.263   -8.5014  26.9225  -10.8338
 K26  HAS   H  HCR6  0   0.243  -10.7774  26.3378  -11.4782
 K26  HAV1  H  HCH2  0   0.275  -13.3446  25.0409   -9.1299
 K26  HAV2  H  HCH2  0   0.270  -13.1037  25.7461  -10.7134
 K26  HBI   H  HCH1  0   0.314  -12.2623  22.9146   -9.9238
 K26  HAY   H  HNH1  0   0.409  -12.0692  24.3536  -12.4909
 K26  HAJ   H  HOH1  0   0.497  -14.9106  21.1676  -11.9178
 K26  HAK   H  HOH1  0   0.493  -14.8074  22.3753   -8.9471
 K26  HA    H  HCH1  0   0.288  -10.3773  23.9844  -13.7388
 K26  H     H  HNH1  0   0.402   -8.3550  22.0683  -12.7785
 K26  HB1C  H  HCH2  0   0.263  -10.1924  20.9583  -14.0795
 K26  HB2C  H  HCH2  0   0.268  -11.5637  21.9326  -14.5808
 K26  HBJ   H  HCH1  0   0.266   -6.2802  22.6834  -12.7805
 K26  HBG   H  HCH1  0   0.219   -6.3840  25.2654  -11.1732
 K26  HAX   H  HNH1  0   0.397   -5.6963  25.4263  -13.6930
 K26  HAC1  H  HCH3  0   0.245   -6.8164  23.7053   -9.2450
 K26  HAC2  H  HCH3  0   0.249   -8.1077  23.6431  -10.4158
 K26  HAC3  H  HCH3  0   0.222   -6.9010  22.3550  -10.3729
 K26  HAT1  H  HCH2  0   0.213   -4.4538  22.9096  -11.0067
 K26  HAT2  H  HCH2  0   0.230   -4.0798  24.4543  -11.7380
 K26  HAA1  H  HCH3  0   0.223   -4.7244  24.0364   -8.7711
 K26  HAA2  H  HCH3  0   0.232   -3.1596  24.4103   -9.4761
 K26  HAA3  H  HCH3  0   0.216   -4.4524  25.6015   -9.5287
 K26  HAB1  H  HCH3  0   0.262   -4.5998  24.4337  -16.6585
 K26  HAB2  H  HCH3  0   0.249   -4.4753  25.7427  -15.4765
 K26  HAB3  H  HCH3  0   0.268   -3.2202  24.5030  -15.5753
 K26  HD1   H  HCR6  0   0.249  -11.4686  23.3202  -16.5664
 K26  HD2   H  HCR6  0   0.241   -7.9171  21.3543  -15.2140
 K26  HE1   H  HCR6  0   0.267  -10.3204  23.9877  -18.6224
 K26  HH    H  HOH1  0   0.472   -8.3238  23.9283  -19.7740
 K26  HE2   H  HCR6  0   0.254   -6.7524  22.0471  -17.2447

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
 K26  CAR  CAN   aromatic  1.385  0.020  1.385
 K26  CAR  CBF   aromatic  1.393  0.020  1.393
 K26  CAN  CBD   aromatic  1.393  0.020  1.393
 K26  CBD  OAI   single    1.351  0.020  1.351
 K26  CBD  CAO   aromatic  1.390  0.020  1.390
 K26  CAO  CAS   aromatic  1.387  0.020  1.387
 K26  CAS  CBF   aromatic  1.391  0.020  1.391
 K26  CBF  CAV   single    1.503  0.020  1.503
 K26  CAV  CBI   single    1.536  0.020  1.536
 K26  CBI  PBK   single    1.825  0.020  1.825
 K26  CBI  NAY   single    1.440  0.020  1.440
 K26  PBK  OAJ   single    1.602  0.020  1.602
 K26  PBK  OAK   single    1.607  0.020  1.607
 K26  PBK  OAG   double    1.481  0.020  1.481
 K26  NAY  C     single    1.344  0.020  1.344
 K26  C    O     double    1.218  0.020  1.218
 K26  C    CA    single    1.525  0.020  1.525
 K26  CA   N     single    1.438  0.020  1.438
 K26  CA   CB    single    1.537  0.020  1.537
 K26  N    CBB   single    1.342  0.020  1.342
 K26  CBB  OAF   double    1.220  0.020  1.220
 K26  CBB  CBJ   single    1.527  0.020  1.527
 K26  CBJ  CBG   single    1.541  0.020  1.541
 K26  CBJ  NAX   single    1.442  0.020  1.442
 K26  CBG  CAC   single    1.527  0.020  1.527
 K26  CBG  CAT   single    1.530  0.020  1.530
 K26  CAT  CAA   single    1.523  0.020  1.523
 K26  NAX  CAZ   single    1.348  0.020  1.348
 K26  CAZ  CAB   single    1.508  0.020  1.508
 K26  CAZ  OAD   double    1.223  0.020  1.223
 K26  CB   CG    single    1.502  0.020  1.502
 K26  CG   CD1   aromatic  1.391  0.020  1.391
 K26  CG   CD2   aromatic  1.394  0.020  1.394
 K26  CD1  CE1   aromatic  1.388  0.020  1.388
 K26  CE1  CZ    aromatic  1.392  0.020  1.392
 K26  CZ   OH    single    1.350  0.020  1.350
 K26  CZ   CE2   aromatic  1.393  0.020  1.393
 K26  CE2  CD2   aromatic  1.385  0.020  1.385
 K26  CAR  HAR   single    0.930  0.020  1.080
 K26  CAN  HAN   single    0.930  0.020  1.080
 K26  OAI  HAI   single    0.850  0.020  0.980
 K26  CAO  HAO   single    0.930  0.020  1.080
 K26  CAS  HAS   single    0.930  0.020  1.080
 K26  CAV  HAV1  single    0.970  0.020  1.090
 K26  CAV  HAV2  single    0.970  0.020  1.090
 K26  CBI  HBI   single    0.970  0.020  1.090
 K26  NAY  HAY   single    0.860  0.020  1.020
 K26  OAJ  HAJ   single    0.850  0.020  0.980
 K26  OAK  HAK   single    0.850  0.020  0.980
 K26  CA   HA    single    0.970  0.020  1.090
 K26  N    H     single    0.860  0.020  1.020
 K26  CB   HB1C  single    0.970  0.020  1.090
 K26  CB   HB2C  single    0.970  0.020  1.090
 K26  CBJ  HBJ   single    0.970  0.020  1.090
 K26  CBG  HBG   single    0.970  0.020  1.090
 K26  NAX  HAX   single    0.860  0.020  1.020
 K26  CAC  HAC1  single    0.970  0.020  1.090
 K26  CAC  HAC2  single    0.970  0.020  1.090
 K26  CAC  HAC3  single    0.970  0.020  1.090
 K26  CAT  HAT1  single    0.970  0.020  1.090
 K26  CAT  HAT2  single    0.970  0.020  1.090
 K26  CAA  HAA1  single    0.970  0.020  1.090
 K26  CAA  HAA2  single    0.970  0.020  1.090
 K26  CAA  HAA3  single    0.970  0.020  1.090
 K26  CAB  HAB1  single    0.970  0.020  1.090
 K26  CAB  HAB2  single    0.970  0.020  1.090
 K26  CAB  HAB3  single    0.970  0.020  1.090
 K26  CD1  HD1   single    0.930  0.020  1.080
 K26  CD2  HD2   single    0.930  0.020  1.080
 K26  CE1  HE1   single    0.930  0.020  1.080
 K26  OH   HH    single    0.850  0.020  0.980
 K26  CE2  HE2   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
 K26  HAR   CAR  CBF   119.60  3.000
 K26  HAR   CAR  CAN   118.80  3.000
 K26  CBF   CAR  CAN   121.60  3.000
 K26  HAN   CAN  CBD   119.85  3.000
 K26  HAN   CAN  CAR   120.32  3.000
 K26  CBD   CAN  CAR   119.83  3.000
 K26  CAO   CBD  OAI   122.72  3.000
 K26  CAO   CBD  CAN   119.41  3.000
 K26  OAI   CBD  CAN   117.87  3.000
 K26  HAI   OAI  CBD   110.38  3.000
 K26  HAO   CAO  CAS   119.47  3.000
 K26  HAO   CAO  CBD   120.58  3.000
 K26  CAS   CAO  CBD   119.95  3.000
 K26  HAS   CAS  CBF   120.07  3.000
 K26  HAS   CAS  CAO   118.45  3.000
 K26  CBF   CAS  CAO   121.48  3.000
 K26  CAV   CBF  CAS   121.68  3.000
 K26  CAV   CBF  CAR   120.57  3.000
 K26  CAS   CBF  CAR   117.73  3.000
 K26  HAV2  CAV  HAV1  106.48  3.000
 K26  HAV2  CAV  CBI   109.15  3.000
 K26  HAV1  CAV  CBI   108.91  3.000
 K26  HAV2  CAV  CBF   110.61  3.000
 K26  HAV1  CAV  CBF   110.01  3.000
 K26  CBI   CAV  CBF   111.53  3.000
 K26  HBI   CBI  NAY   107.96  3.000
 K26  HBI   CBI  PBK   108.50  3.000
 K26  NAY   CBI  PBK   108.93  3.000
 K26  HBI   CBI  CAV   109.31  3.000
 K26  NAY   CBI  CAV   110.65  3.000
 K26  PBK   CBI  CAV   111.41  3.000
 K26  OAG   PBK  OAK   109.71  3.000
 K26  OAG   PBK  OAJ   116.72  3.000
 K26  OAK   PBK  OAJ   107.26  3.000
 K26  OAG   PBK  CBI   114.92  3.000
 K26  OAK   PBK  CBI   106.56  3.000
 K26  OAJ   PBK  CBI   100.83  3.000
 K26  HAJ   OAJ  PBK   114.42  3.000
 K26  HAK   OAK  PBK   115.84  3.000
 K26  HAY   NAY  C     118.32  3.000
 K26  HAY   NAY  CBI   117.22  3.000
 K26  C     NAY  CBI   124.01  3.000
 K26  CA    C    O     121.28  3.000
 K26  CA    C    NAY   114.59  3.000
 K26  O     C    NAY   124.13  3.000
 K26  HA    CA   CB    108.78  3.000
 K26  HA    CA   N     107.43  3.000
 K26  CB    CA   N     110.44  3.000
 K26  HA    CA   C     110.34  3.000
 K26  CB    CA   C     111.17  3.000
 K26  N     CA   C     108.61  3.000
 K26  H     N    CBB   118.63  3.000
 K26  H     N    CA    116.94  3.000
 K26  CBB   N    CA    124.39  3.000
 K26  CBJ   CBB  OAF   121.01  3.000
 K26  CBJ   CBB  N     114.85  3.000
 K26  OAF   CBB  N     124.13  3.000
 K26  HBJ   CBJ  NAX   107.11  3.000
 K26  HBJ   CBJ  CBG   108.13  3.000
 K26  NAX   CBJ  CBG   112.76  3.000
 K26  HBJ   CBJ  CBB   110.22  3.000
 K26  NAX   CBJ  CBB   107.70  3.000
 K26  CBG   CBJ  CBB   110.85  3.000
 K26  HBG   CBG  CAT   108.44  3.000
 K26  HBG   CBG  CAC   108.64  3.000
 K26  CAT   CBG  CAC   111.57  3.000
 K26  HBG   CBG  CBJ   107.93  3.000
 K26  CAT   CBG  CBJ   110.36  3.000
 K26  CAC   CBG  CBJ   109.81  3.000
 K26  HAC3  CAC  HAC2  107.99  3.000
 K26  HAC3  CAC  HAC1  107.71  3.000
 K26  HAC2  CAC  HAC1  106.44  3.000
 K26  HAC3  CAC  CBG   110.72  3.000
 K26  HAC2  CAC  CBG   112.59  3.000
 K26  HAC1  CAC  CBG   111.16  3.000
 K26  HAT2  CAT  HAT1  106.21  3.000
 K26  HAT2  CAT  CAA   108.51  3.000
 K26  HAT1  CAT  CAA   109.70  3.000
 K26  HAT2  CAT  CBG   109.28  3.000
 K26  HAT1  CAT  CBG   108.93  3.000
 K26  CAA   CAT  CBG   113.93  3.000
 K26  HAA3  CAA  HAA2  107.41  3.000
 K26  HAA3  CAA  HAA1  107.55  3.000
 K26  HAA2  CAA  HAA1  107.35  3.000
 K26  HAA3  CAA  CAT   111.18  3.000
 K26  HAA2  CAA  CAT   110.61  3.000
 K26  HAA1  CAA  CAT   112.52  3.000
 K26  HAX   NAX  CAZ   118.52  3.000
 K26  HAX   NAX  CBJ   117.02  3.000
 K26  CAZ   NAX  CBJ   123.92  3.000
 K26  OAD   CAZ  CAB   121.66  3.000
 K26  OAD   CAZ  NAX   123.32  3.000
 K26  CAB   CAZ  NAX   115.02  3.000
 K26  HAB3  CAB  HAB2  108.39  3.000
 K26  HAB3  CAB  HAB1  107.28  3.000
 K26  HAB2  CAB  HAB1  108.55  3.000
 K26  HAB3  CAB  CAZ   109.38  3.000
 K26  HAB2  CAB  CAZ   113.80  3.000
 K26  HAB1  CAB  CAZ   109.24  3.000
 K26  HB2C  CB   HB1C  106.84  3.000
 K26  HB2C  CB   CG    110.32  3.000
 K26  HB1C  CB   CG    111.12  3.000
 K26  HB2C  CB   CA    108.57  3.000
 K26  HB1C  CB   CA    109.07  3.000
 K26  CG    CB   CA    110.80  3.000
 K26  CD2   CG   CD1   117.66  3.000
 K26  CD2   CG   CB    121.50  3.000
 K26  CD1   CG   CB    120.73  3.000
 K26  HD1   CD1  CE1   118.77  3.000
 K26  HD1   CD1  CG    119.63  3.000
 K26  CE1   CD1  CG    121.60  3.000
 K26  HE1   CE1  CZ    120.35  3.000
 K26  HE1   CE1  CD1   119.76  3.000
 K26  CZ    CE1  CD1   119.89  3.000
 K26  CE2   CZ   OH    117.92  3.000
 K26  CE2   CZ   CE1   119.32  3.000
 K26  OH    CZ   CE1   122.76  3.000
 K26  HH    OH   CZ    110.34  3.000
 K26  HE2   CE2  CD2   120.10  3.000
 K26  HE2   CE2  CZ    119.94  3.000
 K26  CD2   CE2  CZ    119.96  3.000
 K26  HD2   CD2  CE2   118.32  3.000
 K26  HD2   CD2  CG    120.11  3.000
 K26  CE2   CD2  CG    121.57  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
 K26  CONST_01  CAO   CBD  CAN  CAR     0.00   0.0  0
 K26  CONST_02  CAO   CAS  CBF  CAR     0.00   0.0  0
 K26  CONST_03  CAS   CBF  CAR  CAN     0.00   0.0  0
 K26  CONST_04  CAS   CAO  CBD  CAN     0.00   0.0  0
 K26  CONST_05  CBF   CAR  CAN  CBD     0.00   0.0  0
 K26  CONST_06  CBF   CAS  CAO  CBD     0.00   0.0  0
 K26  CONST_07  CZ    CE1  CD1  CG      0.00   0.0  0
 K26  CONST_08  CZ    CE2  CD2  CG      0.00   0.0  0
 K26  CONST_09  CE2   CD2  CG   CD1     0.00   0.0  0
 K26  CONST_10  CE2   CZ   CE1  CD1     0.00   0.0  0
 K26  CONST_11  CD2   CG   CD1  CE1     0.00   0.0  0
 K26  CONST_12  CD2   CE2  CZ   CE1     0.00   0.0  0
 K26  CONST_13  OAI   CBD  CAN  CAR   180.00   0.0  0
 K26  CONST_14  CAV   CBF  CAR  CAN   180.00   0.0  0
 K26  CONST_15  CAS   CAO  CBD  OAI   180.00   0.0  0
 K26  CONST_16  CAV   CBF  CAS  CAO   180.00   0.0  0
 K26  CONST_17  CE1   CD1  CG   CB    180.00   0.0  0
 K26  CONST_18  CE2   CD2  CG   CB    180.00   0.0  0
 K26  CONST_19  OH    CZ   CE1  CD1   180.00   0.0  0
 K26  CONST_20  CD2   CE2  CZ   OH    180.00   0.0  0
 K26  CONST_21  HAS   CAS  CBF  CAR   180.00   0.0  0
 K26  CONST_22  HAO   CAO  CBD  CAN   180.00   0.0  0
 K26  CONST_23  HAR   CAR  CAN  CBD   180.00   0.0  0
 K26  CONST_24  HAN   CAN  CBD  CAO   180.00   0.0  0
 K26  CONST_25  HE1   CE1  CD1  CG    180.00   0.0  0
 K26  CONST_26  HE2   CE2  CD2  CG    180.00   0.0  0
 K26  CONST_27  HD2   CD2  CG   CD1   180.00   0.0  0
 K26  CONST_28  HD1   CD1  CE1  CZ    180.00   0.0  0
 K26  CONST_29  O     C    NAY  CBI     0.00   0.0  0
 K26  CONST_30  CA    C    NAY  CBI   180.00   0.0  0
 K26  CONST_31  OAF   CBB  N    CA      0.00   0.0  0
 K26  CONST_32  CBJ   CBB  N    CA    180.00   0.0  0
 K26  CONST_33  CAB   CAZ  NAX  CBJ   180.00   0.0  0
 K26  CONST_34  OAD   CAZ  NAX  CBJ     0.00   0.0  0
 K26  CONST_35  HAY   NAY  C    O     180.00   0.0  0
 K26  CONST_36  H     N    CBB  OAF   180.00   0.0  0
 K26  CONST_37  HAX   NAX  CAZ  CAB     0.00   0.0  0
 K26  Var_01    CBI   CAV  CBF  CAR   -89.31  30.0  2
 K26  Var_02    CD1   CG   CB   CA    -93.91  30.0  2
 K26  Var_03    HAA1  CAA  CAT  CBG    63.47  30.0  3
 K26  Var_04    HAB1  CAB  CAZ  NAX  -127.19  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
 K26  chir_01  CBI  CAV  PBK  NAY  negativ
 K26  chir_02  CA   N    C    CB   positiv
 K26  chir_03  CBJ  NAX  CBB  CBG  positiv
 K26  chir_04  CBG  CBJ  CAC  CAT  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
 K26  plan-1  CAR  0.020
 K26  plan-1  CAN  0.020
 K26  plan-1  CBD  0.020
 K26  plan-1  OAI  0.020
 K26  plan-1  CAO  0.020
 K26  plan-1  CAS  0.020
 K26  plan-1  CBF  0.020
 K26  plan-1  CAV  0.020
 K26  plan-1  HAR  0.020
 K26  plan-1  HAN  0.020
 K26  plan-1  HAO  0.020
 K26  plan-1  HAS  0.020
 K26  plan-2  CB   0.020
 K26  plan-2  CG   0.020
 K26  plan-2  CD1  0.020
 K26  plan-2  CE1  0.020
 K26  plan-2  CZ   0.020
 K26  plan-2  OH   0.020
 K26  plan-2  CE2  0.020
 K26  plan-2  CD2  0.020
 K26  plan-2  HD1  0.020
 K26  plan-2  HD2  0.020
 K26  plan-2  HE1  0.020
 K26  plan-2  HE2  0.020
 K26  plan-3  CBI  0.020
 K26  plan-3  NAY  0.020
 K26  plan-3  C    0.020
 K26  plan-3  O    0.020
 K26  plan-3  CA   0.020
 K26  plan-3  HAY  0.020
 K26  plan-4  CA   0.020
 K26  plan-4  N    0.020
 K26  plan-4  CBB  0.020
 K26  plan-4  OAF  0.020
 K26  plan-4  CBJ  0.020
 K26  plan-4  H    0.020
 K26  plan-5  CBJ  0.020
 K26  plan-5  NAX  0.020
 K26  plan-5  CAZ  0.020
 K26  plan-5  CAB  0.020
 K26  plan-5  OAD  0.020
 K26  plan-5  HAX  0.020

