# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 12:06:12 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3
#
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
 KAF  KAF  N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine  ligand  66  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KAF
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
 KAF  CD1   C  CR16  0  -0.301   7.2391   0.1893  -1.5084
 KAF  CE1   C  CR16  0  -0.238   7.3756   0.5266  -2.8469
 KAF  CZ    C  CR16  0  -0.270   6.9177   1.7559  -3.3063
 KAF  CE2   C  CR16  0  -0.239   6.3268   2.6424  -2.4171
 KAF  CD2   C  CR16  0  -0.323   6.1920   2.3000  -1.0770
 KAF  CG    C  CR6   0   0.152   6.6441   1.0708  -0.6075
 KAF  CB    C  CH2   0  -0.568   6.4805   0.6784   0.8352
 KAF  CA    C  CH1   0  -0.173   5.3258  -0.3199   1.0210
 KAF  C     C  C     0   0.543   5.2817  -0.8119   2.4616
 KAF  OXT   O  OH1   0  -0.591   6.2602  -1.6719   2.7041
 KAF  O     O  O     0  -0.429   4.4805  -0.4509   3.2826
 KAF  N     N  NH1   0  -0.641   4.0816   0.2896   0.6528
 KAF  CBC   C  C     0   0.579   2.9580  -0.4374   0.4805
 KAF  OAA   O  O     0  -0.491   2.9648  -1.6569   0.5420
 KAF  CAV   C  CH2   0  -0.589   1.7206   0.3810   0.1860
 KAF  CAW   C  CH2   0  -0.520   0.4573  -0.4627   0.1277
 KAF  CBM   C  CT    0   0.533  -0.7993   0.3653  -0.1684
 KAF  OAE   O  OH1   0  -0.665  -0.9011   1.4538   0.7035
 KAF  OAF   O  OH1   0  -0.672  -0.7391   0.9691  -1.4293
 KAF  CBL   C  CH1   0  -0.139  -2.0776  -0.5089  -0.0545
 KAF  CAX   C  CH2   0  -0.583  -2.1331  -1.6504  -1.0760
 KAF  CBF   C  CR6   0   0.175  -3.3559  -2.5034  -0.8826
 KAF  CAO   C  CR16  0  -0.304  -3.3993  -3.4465   0.1421
 KAF  CAI   C  CR16  0  -0.240  -4.5353  -4.2144   0.3558
 KAF  CAG   C  CR16  0  -0.273  -5.6504  -4.0515  -0.4572
 KAF  CAJ   C  CR16  0  -0.238  -5.6174  -3.1177  -1.4837
 KAF  CAP   C  CR16  0  -0.325  -4.4777  -2.3514  -1.6922
 KAF  NBA   N  NH1   0  -0.630  -3.2610   0.3055  -0.1963
 KAF  CBE   C  C     0   0.530  -3.9535   0.8082   0.8379
 KAF  OAC   O  O     0  -0.497  -3.6049   0.6792   2.0062
 KAF  CBG   C  CR6   0  -0.033  -5.2041   1.5460   0.4870
 KAF  CAR   C  CR16  0  -0.287  -5.9657   1.2302  -0.6369
 KAF  CAL   C  CR16  0  -0.242  -7.1351   1.9260  -0.9083
 KAF  CAH   C  CR16  0  -0.251  -7.5494   2.9469  -0.0638
 KAF  CAK   C  CR16  0  -0.242  -6.7972   3.2620   1.0611
 KAF  CAQ   C  CR16  0  -0.271  -5.6361   2.5583   1.3410
 KAF  HD1   H  HCR6  0   0.251   7.6047  -0.7698  -1.1589
 KAF  HE1   H  HCR6  0   0.256   7.8431  -0.1692  -3.5319
 KAF  HZ    H  HCR6  0   0.256   7.0244   2.0205  -4.3504
 KAF  HE2   H  HCR6  0   0.257   5.9687   3.6030  -2.7640
 KAF  HD2   H  HCR6  0   0.250   5.7357   3.0038  -0.3899
 KAF  HB    H  HCH2  0   0.287   7.4011   0.2215   1.2004
 KAF  HBA   H  HCH2  0   0.275   6.3001   1.5619   1.4533
 KAF  HA    H  HCH1  0   0.295   5.5119  -1.1836   0.3766
 KAF  HO    H  HOH1  0   0.486   6.2417  -1.9509   3.6321
 KAF  HN    H  HNH1  0   0.403   4.0041   1.2928   0.7144
 KAF  HAV   H  HCH2  0   0.275   1.6292   1.1580   0.9480
 KAF  HAVA  H  HCH2  0   0.275   1.8808   0.9066  -0.7603
 KAF  HAW   H  HCH2  0   0.249   0.5756  -1.2412  -0.6290
 KAF  HAWA  H  HCH2  0   0.252   0.3161  -0.9859   1.0773
 KAF  HOAE  H  HOH1  0   0.450  -1.2696   1.1603   1.5449
 KAF  HOAF  H  HOH1  0   0.461  -0.2412   0.4120  -2.0358
 KAF  HBL   H  HCH1  0   0.267  -2.0978  -0.9477   0.9473
 KAF  HAX   H  HCH2  0   0.260  -2.1204  -1.2389  -2.0890
 KAF  HAXA  H  HCH2  0   0.276  -1.2402  -2.2696  -0.9757
 KAF  HAO   H  HCR6  0   0.246  -2.5328  -3.5846   0.7798
 KAF  HAI   H  HCR6  0   0.254  -4.5490  -4.9430   1.1561
 KAF  HAG   H  HCR6  0   0.254  -6.5366  -4.6510  -0.2930
 KAF  HAJ   H  HCR6  0   0.254  -6.4792  -2.9843  -2.1250
 KAF  HAP   H  HCR6  0   0.249  -4.4631  -1.6274  -2.4992
 KAF  HNBA  H  HNH1  0   0.403  -3.5200   0.5781  -1.1315
 KAF  HAR   H  HCR6  0   0.259  -5.6721   0.4220  -1.2952
 KAF  HAL   H  HCR6  0   0.265  -7.7251   1.6637  -1.7765
 KAF  HAH   H  HCR6  0   0.265  -8.4598   3.4912  -0.2782
 KAF  HAK   H  HCR6  0   0.263  -7.1190   4.0548   1.7236
 KAF  HAQ   H  HCR6  0   0.260  -5.0587   2.8044   2.2226

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
 KAF  CE1  CD1   aromatic  1.387  0.020  1.387
 KAF  CG   CD1   aromatic  1.394  0.020  1.394
 KAF  CD1  HD1   single    0.930  0.020  1.080
 KAF  CZ   CE1   aromatic  1.390  0.020  1.390
 KAF  CE1  HE1   single    0.930  0.020  1.080
 KAF  CE2  CZ    aromatic  1.388  0.020  1.388
 KAF  CZ   HZ    single    0.930  0.020  1.080
 KAF  CE2  CD2   aromatic  1.390  0.020  1.390
 KAF  CE2  HE2   single    0.930  0.020  1.080
 KAF  CD2  CG    aromatic  1.391  0.020  1.391
 KAF  CD2  HD2   single    0.930  0.020  1.080
 KAF  CG   CB    single    1.504  0.020  1.504
 KAF  CB   CA    single    1.538  0.020  1.538
 KAF  CB   HB    single    0.970  0.020  1.090
 KAF  CB   HBA   single    0.970  0.020  1.090
 KAF  C    CA    single    1.523  0.020  1.523
 KAF  CA   N     single    1.434  0.020  1.434
 KAF  CA   HA    single    0.970  0.020  1.090
 KAF  O    C     double    1.203  0.020  1.203
 KAF  C    OXT   single    1.325  0.020  1.325
 KAF  OXT  HO    single    0.850  0.020  0.980
 KAF  N    CBC   single    1.349  0.020  1.349
 KAF  N    HN    single    0.860  0.020  1.020
 KAF  CBC  OAA   double    1.221  0.020  1.221
 KAF  CBC  CAV   single    1.512  0.020  1.512
 KAF  CAV  CAW   single    1.520  0.020  1.520
 KAF  CAV  HAV   single    0.970  0.020  1.090
 KAF  CAV  HAVA  single    0.970  0.020  1.090
 KAF  CAW  CBM   single    1.534  0.020  1.534
 KAF  CAW  HAW   single    0.970  0.020  1.090
 KAF  CAW  HAWA  single    0.970  0.020  1.090
 KAF  OAE  CBM   single    1.398  0.020  1.398
 KAF  CBM  OAF   single    1.399  0.020  1.399
 KAF  CBM  CBL   single    1.553  0.020  1.553
 KAF  OAE  HOAE  single    0.850  0.020  0.980
 KAF  OAF  HOAF  single    0.850  0.020  0.980
 KAF  CAX  CBL   single    1.533  0.020  1.533
 KAF  CBL  NBA   single    1.444  0.020  1.444
 KAF  CBL  HBL   single    0.970  0.020  1.090
 KAF  CAX  CBF   single    1.503  0.020  1.503
 KAF  CAX  HAX   single    0.970  0.020  1.090
 KAF  CAX  HAXA  single    0.970  0.020  1.090
 KAF  CBF  CAP   aromatic  1.392  0.020  1.392
 KAF  CBF  CAO   aromatic  1.393  0.020  1.393
 KAF  CAO  CAI   aromatic  1.388  0.020  1.388
 KAF  CAO  HAO   single    0.930  0.020  1.080
 KAF  CAI  CAG   aromatic  1.390  0.020  1.390
 KAF  CAI  HAI   single    0.930  0.020  1.080
 KAF  CAJ  CAG   aromatic  1.388  0.020  1.388
 KAF  CAG  HAG   single    0.930  0.020  1.080
 KAF  CAP  CAJ   aromatic  1.389  0.020  1.389
 KAF  CAJ  HAJ   single    0.930  0.020  1.080
 KAF  CAP  HAP   single    0.930  0.020  1.080
 KAF  NBA  CBE   single    1.342  0.020  1.342
 KAF  NBA  HNBA  single    0.860  0.020  1.020
 KAF  CBE  OAC   double    1.226  0.020  1.226
 KAF  CBE  CBG   single    1.494  0.020  1.494
 KAF  CAR  CBG   aromatic  1.394  0.020  1.394
 KAF  CBG  CAQ   aromatic  1.393  0.020  1.393
 KAF  CAR  CAL   aromatic  1.387  0.020  1.387
 KAF  CAR  HAR   single    0.930  0.020  1.080
 KAF  CAL  CAH   aromatic  1.388  0.020  1.388
 KAF  CAL  HAL   single    0.930  0.020  1.080
 KAF  CAH  CAK   aromatic  1.389  0.020  1.389
 KAF  CAH  HAH   single    0.930  0.020  1.080
 KAF  CAQ  CAK   aromatic  1.386  0.020  1.386
 KAF  CAK  HAK   single    0.930  0.020  1.080
 KAF  CAQ  HAQ   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
 KAF  HD1   CD1  CG   119.68  3.000
 KAF  HD1   CD1  CE1  119.53  3.000
 KAF  CG    CD1  CE1  120.79  3.000
 KAF  HE1   CE1  CZ   120.10  3.000
 KAF  HE1   CE1  CD1  119.79  3.000
 KAF  CZ    CE1  CD1  120.11  3.000
 KAF  HZ    CZ   CE2  120.26  3.000
 KAF  HZ    CZ   CE1  120.17  3.000
 KAF  CE2   CZ   CE1  119.57  3.000
 KAF  HE2   CE2  CD2  119.71  3.000
 KAF  HE2   CE2  CZ   120.16  3.000
 KAF  CD2   CE2  CZ   120.12  3.000
 KAF  HD2   CD2  CG   119.76  3.000
 KAF  HD2   CD2  CE2  119.47  3.000
 KAF  CG    CD2  CE2  120.77  3.000
 KAF  CB    CG   CD2  121.25  3.000
 KAF  CB    CG   CD1  120.09  3.000
 KAF  CD2   CG   CD1  118.65  3.000
 KAF  HBA   CB   HB   106.77  3.000
 KAF  HBA   CB   CA   109.42  3.000
 KAF  HB    CB   CA   108.75  3.000
 KAF  HBA   CB   CG   110.45  3.000
 KAF  HB    CB   CG   109.79  3.000
 KAF  CA    CB   CG   111.53  3.000
 KAF  HA    CA   N    109.40  3.000
 KAF  HA    CA   C    107.89  3.000
 KAF  N     CA   C    110.80  3.000
 KAF  HA    CA   CB   108.29  3.000
 KAF  N     CA   CB   110.16  3.000
 KAF  C     CA   CB   110.23  3.000
 KAF  O     C    OXT  124.18  3.000
 KAF  OXT   C    CA   111.19  3.000
 KAF  O     C    CA   124.62  3.000
 KAF  HO    OXT  C    110.36  3.000
 KAF  HN    N    CBC  118.68  3.000
 KAF  HN    N    CA   118.30  3.000
 KAF  CBC   N    CA   121.77  3.000
 KAF  CAV   CBC  OAA  123.70  3.000
 KAF  CAV   CBC  N    114.49  3.000
 KAF  OAA   CBC  N    121.80  3.000
 KAF  HAVA  CAV  HAV  105.89  3.000
 KAF  HAVA  CAV  CAW  110.80  3.000
 KAF  HAV   CAV  CAW  110.61  3.000
 KAF  HAVA  CAV  CBC  107.97  3.000
 KAF  HAV   CAV  CBC  108.52  3.000
 KAF  CAW   CAV  CBC  112.77  3.000
 KAF  HAWA  CAW  HAW  105.94  3.000
 KAF  HAWA  CAW  CBM  108.68  3.000
 KAF  HAW   CAW  CBM  109.87  3.000
 KAF  HAWA  CAW  CAV  109.85  3.000
 KAF  HAW   CAW  CAV  109.39  3.000
 KAF  CBM   CAW  CAV  112.87  3.000
 KAF  CBL   CBM  OAF  110.15  3.000
 KAF  CBL   CBM  OAE  109.42  3.000
 KAF  OAF   CBM  OAE  103.24  3.000
 KAF  CBL   CBM  CAW  110.88  3.000
 KAF  OAF   CBM  CAW  111.82  3.000
 KAF  OAE   CBM  CAW  111.07  3.000
 KAF  HOAE  OAE  CBM  109.57  3.000
 KAF  HOAF  OAF  CBM  109.90  3.000
 KAF  HBL   CBL  NBA  107.53  3.000
 KAF  HBL   CBL  CAX  108.12  3.000
 KAF  NBA   CBL  CAX  108.97  3.000
 KAF  HBL   CBL  CBM  107.95  3.000
 KAF  NBA   CBL  CBM  110.49  3.000
 KAF  CAX   CBL  CBM  113.59  3.000
 KAF  HAXA  CAX  HAX  106.81  3.000
 KAF  HAXA  CAX  CBF  109.38  3.000
 KAF  HAX   CAX  CBF  110.01  3.000
 KAF  HAXA  CAX  CBL  109.37  3.000
 KAF  HAX   CAX  CBL  109.68  3.000
 KAF  CBF   CAX  CBL  111.48  3.000
 KAF  CAP   CBF  CAO  118.46  3.000
 KAF  CAO   CBF  CAX  120.27  3.000
 KAF  CAP   CBF  CAX  121.25  3.000
 KAF  HAO   CAO  CAI  119.54  3.000
 KAF  HAO   CAO  CBF  119.58  3.000
 KAF  CAI   CAO  CBF  120.88  3.000
 KAF  HAI   CAI  CAG  120.09  3.000
 KAF  HAI   CAI  CAO  119.78  3.000
 KAF  CAG   CAI  CAO  120.13  3.000
 KAF  HAG   CAG  CAJ  120.28  3.000
 KAF  HAG   CAG  CAI  120.22  3.000
 KAF  CAJ   CAG  CAI  119.50  3.000
 KAF  HAJ   CAJ  CAP  119.75  3.000
 KAF  HAJ   CAJ  CAG  120.14  3.000
 KAF  CAP   CAJ  CAG  120.11  3.000
 KAF  HAP   CAP  CAJ  119.41  3.000
 KAF  HAP   CAP  CBF  119.67  3.000
 KAF  CAJ   CAP  CBF  120.91  3.000
 KAF  HNBA  NBA  CBE  118.75  3.000
 KAF  HNBA  NBA  CBL  117.02  3.000
 KAF  CBE   NBA  CBL  123.95  3.000
 KAF  CBG   CBE  OAC  120.92  3.000
 KAF  CBG   CBE  NBA  115.84  3.000
 KAF  OAC   CBE  NBA  123.24  3.000
 KAF  CAQ   CBG  CAR  119.30  3.000
 KAF  CAQ   CBG  CBE  118.33  3.000
 KAF  CAR   CBG  CBE  122.35  3.000
 KAF  HAR   CAR  CAL  118.94  3.000
 KAF  HAR   CAR  CBG  120.73  3.000
 KAF  CAL   CAR  CBG  120.31  3.000
 KAF  HAL   CAL  CAH  120.25  3.000
 KAF  HAL   CAL  CAR  119.67  3.000
 KAF  CAH   CAL  CAR  120.09  3.000
 KAF  HAH   CAH  CAK  120.12  3.000
 KAF  HAH   CAH  CAL  120.03  3.000
 KAF  CAK   CAH  CAL  119.85  3.000
 KAF  HAK   CAK  CAQ  119.83  3.000
 KAF  HAK   CAK  CAH  120.05  3.000
 KAF  CAQ   CAK  CAH  120.12  3.000
 KAF  HAQ   CAQ  CAK  119.74  3.000
 KAF  HAQ   CAQ  CBG  119.94  3.000
 KAF  CAK   CAQ  CBG  120.32  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
 KAF  CONST_01  CE2   CZ   CE1  CD1     0.00   0.0  0
 KAF  CONST_02  CE2   CD2  CG   CD1     0.00   0.0  0
 KAF  CONST_03  CD2   CG   CD1  CE1     0.00   0.0  0
 KAF  CONST_04  CD2   CE2  CZ   CE1     0.00   0.0  0
 KAF  CONST_05  CG    CD1  CE1  CZ      0.00   0.0  0
 KAF  CONST_06  CG    CD2  CE2  CZ      0.00   0.0  0
 KAF  CONST_07  CAG   CAJ  CAP  CBF     0.00   0.0  0
 KAF  CONST_08  CAG   CAI  CAO  CBF     0.00   0.0  0
 KAF  CONST_09  CAJ   CAP  CBF  CAO     0.00   0.0  0
 KAF  CONST_10  CAJ   CAG  CAI  CAO     0.00   0.0  0
 KAF  CONST_11  CAP   CBF  CAO  CAI     0.00   0.0  0
 KAF  CONST_12  CAP   CAJ  CAG  CAI     0.00   0.0  0
 KAF  CONST_13  CAH   CAL  CAR  CBG     0.00   0.0  0
 KAF  CONST_14  CAH   CAK  CAQ  CBG     0.00   0.0  0
 KAF  CONST_15  CAK   CAQ  CBG  CAR     0.00   0.0  0
 KAF  CONST_16  CAK   CAH  CAL  CAR     0.00   0.0  0
 KAF  CONST_17  CAQ   CBG  CAR  CAL     0.00   0.0  0
 KAF  CONST_18  CAQ   CAK  CAH  CAL     0.00   0.0  0
 KAF  CONST_19  CB    CG   CD1  CE1   180.00   0.0  0
 KAF  CONST_20  CB    CG   CD2  CE2   180.00   0.0  0
 KAF  CONST_21  CAJ   CAP  CBF  CAX   180.00   0.0  0
 KAF  CONST_22  CAI   CAO  CBF  CAX   180.00   0.0  0
 KAF  CONST_23  CAL   CAR  CBG  CBE   180.00   0.0  0
 KAF  CONST_24  CAK   CAQ  CBG  CBE   180.00   0.0  0
 KAF  CONST_25  HZ    CZ   CE1  CD1   180.00   0.0  0
 KAF  CONST_26  HD2   CD2  CG   CD1   180.00   0.0  0
 KAF  CONST_27  HE2   CE2  CZ   CE1   180.00   0.0  0
 KAF  CONST_28  HD1   CD1  CE1  CZ    180.00   0.0  0
 KAF  CONST_29  HE1   CE1  CZ   CE2   180.00   0.0  0
 KAF  CONST_30  HAJ   CAJ  CAP  CBF   180.00   0.0  0
 KAF  CONST_31  HAI   CAI  CAO  CBF   180.00   0.0  0
 KAF  CONST_32  HAP   CAP  CBF  CAO   180.00   0.0  0
 KAF  CONST_33  HAG   CAG  CAI  CAO   180.00   0.0  0
 KAF  CONST_34  HAO   CAO  CAI  CAG   180.00   0.0  0
 KAF  CONST_35  HAL   CAL  CAR  CBG   180.00   0.0  0
 KAF  CONST_36  HAK   CAK  CAQ  CBG   180.00   0.0  0
 KAF  CONST_37  HAQ   CAQ  CBG  CAR   180.00   0.0  0
 KAF  CONST_38  HAH   CAH  CAL  CAR   180.00   0.0  0
 KAF  CONST_39  HAR   CAR  CAL  CAH   180.00   0.0  0
 KAF  CONST_40  CBG   CBE  NBA  CBL   180.00   0.0  0
 KAF  CONST_41  HNBA  NBA  CBE  CBG     0.00   0.0  0
 KAF  CONST_42  OAA   CBC  N    CA      0.00   0.0  0
 KAF  CONST_43  CAV   CBC  N    CA    180.00   0.0  0
 KAF  CONST_44  OAC   CBE  NBA  CBL     0.00   0.0  0
 KAF  CONST_45  HN    N    CBC  OAA   180.00   0.0  0
 KAF  CONST_46  HO    OXT  C    CA    180.00   0.0  0
 KAF  Var_01    CA    CB   CG   CD1   -75.91  30.0  2
 KAF  Var_02    CAP   CBF  CAX  CBL   100.54  30.0  2
 KAF  Var_03    CAR   CBG  CBE  NBA    30.17  30.0  2
 KAF  Var_04    CAW   CAV  CBC  N    -174.64  30.0  3
 KAF  Var_05    CBM   CAW  CAV  CBC   179.90  30.0  3
 KAF  Var_06    OAE   CBM  CAW  CAV   -51.51  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
 KAF  chir_01  CA   CB   C    N    negativ
 KAF  chir_02  CBL  CBM  CAX  NBA  positiv

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
 KAF  plan-1  CD1   0.020
 KAF  plan-1  CE1   0.020
 KAF  plan-1  CZ    0.020
 KAF  plan-1  CE2   0.020
 KAF  plan-1  CD2   0.020
 KAF  plan-1  CG    0.020
 KAF  plan-1  CB    0.020
 KAF  plan-1  HD1   0.020
 KAF  plan-1  HE1   0.020
 KAF  plan-1  HZ    0.020
 KAF  plan-1  HE2   0.020
 KAF  plan-1  HD2   0.020
 KAF  plan-2  CAX   0.020
 KAF  plan-2  CBF   0.020
 KAF  plan-2  CAO   0.020
 KAF  plan-2  CAI   0.020
 KAF  plan-2  CAG   0.020
 KAF  plan-2  CAJ   0.020
 KAF  plan-2  CAP   0.020
 KAF  plan-2  HAO   0.020
 KAF  plan-2  HAI   0.020
 KAF  plan-2  HAG   0.020
 KAF  plan-2  HAJ   0.020
 KAF  plan-2  HAP   0.020
 KAF  plan-3  CBE   0.020
 KAF  plan-3  CBG   0.020
 KAF  plan-3  CAR   0.020
 KAF  plan-3  CAL   0.020
 KAF  plan-3  CAH   0.020
 KAF  plan-3  CAK   0.020
 KAF  plan-3  CAQ   0.020
 KAF  plan-3  HAR   0.020
 KAF  plan-3  HAL   0.020
 KAF  plan-3  HAH   0.020
 KAF  plan-3  HAK   0.020
 KAF  plan-3  HAQ   0.020
 KAF  plan-4  CA    0.020
 KAF  plan-4  N     0.020
 KAF  plan-4  CBC   0.020
 KAF  plan-4  OAA   0.020
 KAF  plan-4  CAV   0.020
 KAF  plan-4  HN    0.020
 KAF  plan-5  CBL   0.020
 KAF  plan-5  NBA   0.020
 KAF  plan-5  CBE   0.020
 KAF  plan-5  OAC   0.020
 KAF  plan-5  CBG   0.020
 KAF  plan-5  HNBA  0.020
 KAF  plan-6  CA    0.020
 KAF  plan-6  C     0.020
 KAF  plan-6  OXT   0.020
 KAF  plan-6  O     0.020
 KAF  plan-6  HO    0.020

