# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 09:10:42 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  65  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 PERFECT
;

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  -0.309   6.6021  -0.9151  -1.4442
 KAF  CE1   C  CR16   0  -0.241   6.3274  -1.3678  -2.7270
 KAF  CZ    C  CR16   0  -0.275   5.6666  -0.5441  -3.6304
 KAF  CE2   C  CR16   0  -0.242   5.2881   0.7330  -3.2390
 KAF  CD2   C  CR16   0  -0.322   5.5652   1.1797  -1.9530
 KAF  CG    C  CR6    0   0.167   6.2240   0.3637  -1.0370
 KAF  CB    C  CH2    0  -0.555   6.4926   0.8214   0.3684
 KAF  CA    C  CH1    0  -0.192   5.4574   0.2912   1.3677
 KAF  C     C  C      0   0.414   5.8451   0.6589   2.8270
 KAF  OXT   O  OC     0  -0.615   6.9718   0.2623   3.1857
 KAF  O     O  O     -1  -0.589   5.0195   1.2969   3.4990
 KAF  N     N  NH1    0  -0.617   4.1449   0.7603   1.0023
 KAF  CBC   C  C      0   0.567   3.0155   0.1286   1.3493
 KAF  OAA   O  O      0  -0.514   2.9975  -1.0000   1.8268
 KAF  CAV   C  CH2    0  -0.584   1.7424   0.9128   1.1012
 KAF  CAW   C  CH2    0  -0.523   0.6044   0.0177   0.6264
 KAF  CBM   C  CT     0   0.527  -0.7376   0.7491   0.5178
 KAF  OAE   O  OH1    0  -0.659  -1.0708   1.3661   1.7281
 KAF  OAF   O  OH1    0  -0.672  -0.6820   1.8232  -0.3776
 KAF  CBL   C  CH1    0  -0.132  -1.8742  -0.2250   0.1065
 KAF  CAX   C  CH2    0  -0.576  -1.6571  -0.8793  -1.2645
 KAF  CBF   C  CR6    0   0.175  -2.7937  -1.7965  -1.6207
 KAF  CAO   C  CR16   0  -0.303  -2.8917  -3.0593  -1.0408
 KAF  CAI   C  CR16   0  -0.240  -3.9602  -3.8951  -1.3343
 KAF  CAG   C  CR16   0  -0.273  -4.9500  -3.4788  -2.2162
 KAF  CAJ   C  CR16   0  -0.238  -4.8611  -2.2236  -2.8023
 KAF  CAP   C  CR16   0  -0.323  -3.7893  -1.3919  -2.5049
 KAF  NBA   N  NH1    0  -0.631  -3.1418   0.4628   0.1114
 KAF  CBE   C  C      0   0.530  -4.0382   0.3844   1.1082
 KAF  OAC   O  O      0  -0.493  -3.8425  -0.2376   2.1452
 KAF  CBG   C  CR6    0  -0.035  -5.3285   1.1037   0.8777
 KAF  CAR   C  CR16   0  -0.284  -5.8637   1.2861  -0.3959
 KAF  CAL   C  CR16   0  -0.242  -7.0808   1.9323  -0.5588
 KAF  CAH   C  CR16   0  -0.251  -7.7706   2.4071   0.5483
 KAF  CAK   C  CR16   0  -0.242  -7.2453   2.2224   1.8213
 KAF  CAQ   C  CR16   0  -0.271  -6.0357   1.5656   1.9858
 KAF  HD1   H  HCR6   0   0.245   7.1223  -1.5634  -0.7477
 KAF  HE1   H  HCR6   0   0.251   6.6336  -2.3633  -3.0225
 KAF  HZ    H  HCR6   0   0.251   5.4526  -0.8932  -4.6324
 KAF  HE2   H  HCR6   0   0.251   4.7756   1.3841  -3.9360
 KAF  HD2   H  HCR6   0   0.242   5.2685   2.1803  -1.6606
 KAF  HB    H  HCH2   0   0.258   7.4737   0.4766   0.6943
 KAF  HBA   H  HCH2   0   0.246   6.5128   1.9152   0.4102
 KAF  HA    H  HCH1   0   0.248   5.4510  -0.8000   1.2950
 KAF  HN    H  HNH1   0   0.384   4.0666   1.7274   0.7300
 KAF  HAV   H  HCH2   0   0.272   1.4698   1.3937   2.0448
 KAF  HAVA  H  HCH2   0   0.248   1.9254   1.7175   0.3862
 KAF  HAW   H  HCH2   0   0.250   0.8726  -0.4185  -0.3398
 KAF  HAWA  H  HCH2   0   0.252   0.4889  -0.8228   1.3147
 KAF  HOAE  H  HOH1   0   0.450  -1.3444   0.6952   2.3635
 KAF  HOAF  H  HOH1   0   0.461  -0.0784   1.6173  -1.0980
 KAF  HBL   H  HCH1   0   0.265  -1.9284  -1.0215   0.8537
 KAF  HAX   H  HCH2   0   0.256  -1.5509  -0.1096  -2.0339
 KAF  HAXA  H  HCH2   0   0.273  -0.7241  -1.4453  -1.2503
 KAF  HAO   H  HCR6   0   0.246  -2.1223  -3.3950  -0.3545
 KAF  HAI   H  HCR6   0   0.253  -4.0186  -4.8747  -0.8773
 KAF  HAG   H  HCR6   0   0.253  -5.7818  -4.1317  -2.4476
 KAF  HAJ   H  HCR6   0   0.253  -5.6257  -1.8908  -3.4927
 KAF  HAP   H  HCR6   0   0.247  -3.7246  -0.4133  -2.9676
 KAF  HNBA  H  HNH1   0   0.399  -3.3125   1.1110  -0.6414
 KAF  HAR   H  HCR6   0   0.255  -5.3548   0.9017  -1.2710
 KAF  HAL   H  HCR6   0   0.264  -7.4919   2.0591  -1.5515
 KAF  HAH   H  HCR6   0   0.264  -8.7170   2.9159   0.4196
 KAF  HAK   H  HCR6   0   0.263  -7.7808   2.5870   2.6880
 KAF  HAQ   H  HCR6   0   0.260  -5.6350   1.4174   2.9798

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  1.388  0.020  1.388
 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  1.389  0.020  1.389
 KAF  CE2  HE2   single    0.930  0.020  1.080
 KAF  CD2  CG    aromatic  1.392  0.020  1.392
 KAF  CD2  HD2   single    0.930  0.020  1.080
 KAF  CG   CB    single    1.502  0.020  1.502
 KAF  CB   CA    single    1.533  0.020  1.533
 KAF  CB   HB    single    0.970  0.020  1.090
 KAF  CB   HBA   single    0.970  0.020  1.090
 KAF  C    CA    single    1.554  0.020  1.554
 KAF  CA   N     single    1.441  0.020  1.441
 KAF  CA   HA    single    0.970  0.020  1.090
 KAF  O    C     deloc     1.241  0.020  1.241
 KAF  C    OXT   deloc     1.247  0.020  1.247
 KAF  N    CBC   single    1.340  0.020  1.340
 KAF  N    HN    single    0.860  0.020  1.020
 KAF  CBC  OAA   double    1.226  0.020  1.226
 KAF  CBC  CAV   single    1.516  0.020  1.516
 KAF  CAV  CAW   single    1.524  0.020  1.524
 KAF  CAV  HAV   single    0.970  0.020  1.090
 KAF  CAV  HAVA  single    0.970  0.020  1.090
 KAF  CAW  CBM   single    1.532  0.020  1.532
 KAF  CAW  HAW   single    0.970  0.020  1.090
 KAF  CAW  HAWA  single    0.970  0.020  1.090
 KAF  OAE  CBM   single    1.399  0.020  1.399
 KAF  CBM  OAF   single    1.400  0.020  1.400
 KAF  CBM  CBL   single    1.552  0.020  1.552
 KAF  OAE  HOAE  single    0.850  0.020  0.980
 KAF  OAF  HOAF  single    0.850  0.020  0.980
 KAF  CAX  CBL   single    1.535  0.020  1.535
 KAF  CBL  NBA   single    1.442  0.020  1.442
 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  1.389  0.020  1.389
 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    1.343  0.020  1.343
 KAF  NBA  HNBA  single    0.860  0.020  1.020
 KAF  CBE  OAC   double    1.225  0.020  1.225
 KAF  CBE  CBG   single    1.495  0.020  1.495
 KAF  CAR  CBG   aromatic  1.394  0.020  1.394
 KAF  CBG  CAQ   aromatic  1.393  0.020  1.393
 KAF  CAR  CAL   aromatic  1.388  0.020  1.388
 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   119.40  3.000
 KAF  HD1   CD1  CE1  119.58  3.000
 KAF  CG    CD1  CE1  121.03  3.000
 KAF  HE1   CE1  CZ   120.14  3.000
 KAF  HE1   CE1  CD1  119.75  3.000
 KAF  CZ    CE1  CD1  120.11  3.000
 KAF  HZ    CZ   CE2  120.24  3.000
 KAF  HZ    CZ   CE1  120.31  3.000
 KAF  CE2   CZ   CE1  119.45  3.000
 KAF  HE2   CE2  CD2  119.80  3.000
 KAF  HE2   CE2  CZ   120.05  3.000
 KAF  CD2   CE2  CZ   120.15  3.000
 KAF  HD2   CD2  CG   119.54  3.000
 KAF  HD2   CD2  CE2  119.46  3.000
 KAF  CG    CD2  CE2  120.99  3.000
 KAF  CB    CG   CD2  121.43  3.000
 KAF  CB    CG   CD1  120.27  3.000
 KAF  CD2   CG   CD1  118.27  3.000
 KAF  HBA   CB   HB   106.74  3.000
 KAF  HBA   CB   CA   109.45  3.000
 KAF  HB    CB   CA   107.67  3.000
 KAF  HBA   CB   CG   110.08  3.000
 KAF  HB    CB   CG   110.14  3.000
 KAF  CA    CB   CG   112.56  3.000
 KAF  HA    CA   N    107.62  3.000
 KAF  HA    CA   C    107.45  3.000
 KAF  N     CA   C    112.85  3.000
 KAF  HA    CA   CB   107.79  3.000
 KAF  N     CA   CB   109.70  3.000
 KAF  C     CA   CB   111.20  3.000
 KAF  O     C    OXT  127.50  3.000
 KAF  OXT   C    CA   114.85  3.000
 KAF  O     C    CA   117.65  3.000
 KAF  HN    N    CBC  117.19  3.000
 KAF  HN    N    CA   116.85  3.000
 KAF  CBC   N    CA   123.28  3.000
 KAF  CAV   CBC  OAA  121.86  3.000
 KAF  CAV   CBC  N    114.94  3.000
 KAF  OAA   CBC  N    123.20  3.000
 KAF  HAVA  CAV  HAV  106.42  3.000
 KAF  HAVA  CAV  CAW  110.73  3.000
 KAF  HAV   CAV  CAW  109.94  3.000
 KAF  HAVA  CAV  CBC  110.35  3.000
 KAF  HAV   CAV  CBC  107.19  3.000
 KAF  CAW   CAV  CBC  111.99  3.000
 KAF  HAWA  CAW  HAW  106.01  3.000
 KAF  HAWA  CAW  CBM  108.62  3.000
 KAF  HAW   CAW  CBM  110.04  3.000
 KAF  HAWA  CAW  CAV  109.55  3.000
 KAF  HAW   CAW  CAV  109.05  3.000
 KAF  CBM   CAW  CAV  113.31  3.000
 KAF  CBL   CBM  OAF  109.95  3.000
 KAF  CBL   CBM  OAE  109.37  3.000
 KAF  OAF   CBM  OAE  102.97  3.000
 KAF  CBL   CBM  CAW  111.13  3.000
 KAF  OAF   CBM  CAW  112.14  3.000
 KAF  OAE   CBM  CAW  110.97  3.000
 KAF  HOAE  OAE  CBM  109.33  3.000
 KAF  HOAF  OAF  CBM  109.86  3.000
 KAF  HBL   CBL  NBA  107.55  3.000
 KAF  HBL   CBL  CAX  107.87  3.000
 KAF  NBA   CBL  CAX  109.31  3.000
 KAF  HBL   CBL  CBM  108.20  3.000
 KAF  NBA   CBL  CBM  110.09  3.000
 KAF  CAX   CBL  CBM  113.62  3.000
 KAF  HAXA  CAX  HAX  106.93  3.000
 KAF  HAXA  CAX  CBF  109.46  3.000
 KAF  HAX   CAX  CBF  109.64  3.000
 KAF  HAXA  CAX  CBL  109.30  3.000
 KAF  HAX   CAX  CBL  110.01  3.000
 KAF  CBF   CAX  CBL  111.40  3.000
 KAF  CAP   CBF  CAO  118.54  3.000
 KAF  CAO   CBF  CAX  120.50  3.000
 KAF  CAP   CBF  CAX  120.94  3.000
 KAF  HAO   CAO  CAI  119.58  3.000
 KAF  HAO   CAO  CBF  119.62  3.000
 KAF  CAI   CAO  CBF  120.80  3.000
 KAF  HAI   CAI  CAG  120.04  3.000
 KAF  HAI   CAI  CAO  119.81  3.000
 KAF  CAG   CAI  CAO  120.14  3.000
 KAF  HAG   CAG  CAJ  120.28  3.000
 KAF  HAG   CAG  CAI  120.16  3.000
 KAF  CAJ   CAG  CAI  119.55  3.000
 KAF  HAJ   CAJ  CAP  119.83  3.000
 KAF  HAJ   CAJ  CAG  120.13  3.000
 KAF  CAP   CAJ  CAG  120.03  3.000
 KAF  HAP   CAP  CAJ  119.68  3.000
 KAF  HAP   CAP  CBF  119.39  3.000
 KAF  CAJ   CAP  CBF  120.93  3.000
 KAF  HNBA  NBA  CBE  118.61  3.000
 KAF  HNBA  NBA  CBL  116.93  3.000
 KAF  CBE   NBA  CBL  124.15  3.000
 KAF  CBG   CBE  OAC  120.84  3.000
 KAF  CBG   CBE  NBA  115.69  3.000
 KAF  OAC   CBE  NBA  123.46  3.000
 KAF  CAQ   CBG  CAR  119.25  3.000
 KAF  CAQ   CBG  CBE  118.35  3.000
 KAF  CAR   CBG  CBE  122.36  3.000
 KAF  HAR   CAR  CAL  118.86  3.000
 KAF  HAR   CAR  CBG  120.78  3.000
 KAF  CAL   CAR  CBG  120.33  3.000
 KAF  HAL   CAL  CAH  120.19  3.000
 KAF  HAL   CAL  CAR  119.71  3.000
 KAF  CAH   CAL  CAR  120.10  3.000
 KAF  HAH   CAH  CAK  120.14  3.000
 KAF  HAH   CAH  CAL  120.04  3.000
 KAF  CAK   CAH  CAL  119.83  3.000
 KAF  HAK   CAK  CAQ  119.77  3.000
 KAF  HAK   CAK  CAH  120.12  3.000
 KAF  CAQ   CAK  CAH  120.11  3.000
 KAF  HAQ   CAQ  CAK  119.81  3.000
 KAF  HAQ   CAQ  CBG  119.82  3.000
 KAF  CAK   CAQ  CBG  120.37  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  Var_01    CA    CB   CG   CD1  -80.10  30.0  2
 KAF  Var_02    CAP   CBF  CAX  CBL  101.18  30.0  2
 KAF  Var_03    CAR   CBG  CBE  NBA   29.60  30.0  2
 KAF  Var_04    CAW   CAV  CBC  N    142.60  30.0  3
 KAF  Var_05    CBM   CAW  CAV  CBC  173.49  30.0  3
 KAF  Var_06    OAE   CBM  CAW  CAV  -54.95  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

