# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 16:13:48 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
#
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
 KAW  KAW  N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan  ligand  69  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 GRAND
;

data_comp_KAW
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
 KAW  CD2   C  CR56   0   0.020  -3.9212   0.7734   0.8118
 KAW  CE3   C  CR16   0  -0.356  -3.4719   1.7940  -0.0320
 KAW  CZ3   C  CR16   0  -0.329  -2.3874   2.5611   0.3542
 KAW  CH2   C  CR16   0  -0.295  -1.7257   2.3197   1.5715
 KAW  CZ2   C  CR16   0  -0.303  -2.1392   1.3119   2.4221
 KAW  CE2   C  CR56   0   0.360  -3.2384   0.5488   2.0309
 KAW  NE1   N  NR15   0  -0.688  -3.8710  -0.4773   2.6635
 KAW  CD1   C  CR15   0  -0.074  -4.9233  -0.8999   1.8986
 KAW  CG    C  CR5    0   0.035  -4.9997  -0.1695   0.7478
 KAW  CB    C  CH2    0  -0.539  -5.9567  -0.3677  -0.3794
 KAW  CA    C  CH1    0  -0.202  -5.4142  -1.3032  -1.4838
 KAW  C     C  C      0   0.413  -6.3795  -1.2839  -2.6900
 KAW  O     O  O     -1  -0.597  -5.9648  -0.7821  -3.7515
 KAW  OXT   O  OC     0  -0.610  -7.5121  -1.7521  -2.4690
 KAW  N     N  NH1    0  -0.625  -4.0788  -0.9262  -1.8692
 KAW  CBC   C  C      0   0.577  -2.9568  -1.4465  -1.3531
 KAW  OAA   O  O      0  -0.511  -2.9428  -2.3922  -0.5738
 KAW  CAV   C  CH2    0  -0.565  -1.6739  -0.7952  -1.8293
 KAW  CAW   C  CH2    0  -0.531  -0.6488  -0.7295  -0.7035
 KAW  CBM   C  CT     0   0.532   0.6148   0.0542  -1.0792
 KAW  OAE   O  OH1    0  -0.667   1.0755  -0.3112  -2.3487
 KAW  OAF   O  OH1    0  -0.677   0.3545   1.4232  -1.2053
 KAW  CBL   C  CH1    0  -0.141   1.7416  -0.1823  -0.0380
 KAW  CAX   C  CH2    0  -0.581   1.3794   0.2982   1.3712
 KAW  CBF   C  CR6    0   0.176   2.4743   0.0068   2.3588
 KAW  CAO   C  CR16   0  -0.327   3.3361   1.0093   2.7938
 KAW  CAI   C  CR16   0  -0.240   4.3673   0.7282   3.6812
 KAW  CAG   C  CR16   0  -0.272   4.5489  -0.5657   4.1497
 KAW  CAJ   C  CR16   0  -0.240   3.6901  -1.5736   3.7280
 KAW  CAP   C  CR16   0  -0.303   2.6626  -1.2870   2.8405
 KAW  NBA   N  NH1    0  -0.625   2.9697   0.4538  -0.4537
 KAW  CBE   C  C      0   0.521   3.9419  -0.1681  -1.1385
 KAW  OAC   O  O      0  -0.498   3.8419  -1.3139  -1.5641
 KAW  CBG   C  CR6    0  -0.032   5.1865   0.6270  -1.3562
 KAW  CAQ   C  CR16   0  -0.271   5.9036   0.4341  -2.5347
 KAW  CAK   C  CR16   0  -0.243   7.0693   1.1472  -2.7668
 KAW  CAH   C  CR16   0  -0.251   7.5423   2.0393  -1.8120
 KAW  CAL   C  CR16   0  -0.243   6.8442   2.2179  -0.6255
 KAW  CAR   C  CR16   0  -0.284   5.6674   1.5181  -0.3991
 KAW  HE3   H  HCR6   0   0.240  -3.9678   1.9962  -0.9735
 KAW  HZ3   H  HCR6   0   0.263  -2.0515   3.3730  -0.2799
 KAW  HH2   H  HCR6   0   0.254  -0.8818   2.9381   1.8506
 KAW  HZ2   H  HCR6   0   0.259  -1.6301   1.1259   3.3595
 KAW  HNE1  H  HNR5   0   0.406  -3.6296  -0.8464   3.5676
 KAW  HD1   H  HCR5   0   0.276  -5.5498  -1.7113   2.2361
 KAW  HB    H  HCH2   0   0.245  -6.8956  -0.7857  -0.0132
 KAW  HBA   H  HCH2   0   0.229  -6.2048   0.6018  -0.8248
 KAW  HA    H  HCH1   0   0.240  -5.3726  -2.3153  -1.0777
 KAW  HN    H  HNH1   0   0.377  -4.0047  -0.1819  -2.5436
 KAW  HAV   H  HCH2   0   0.270  -1.2831  -1.3857  -2.6622
 KAW  HAVA  H  HCH2   0   0.241  -1.8791   0.2017  -2.2254
 KAW  HAW   H  HCH2   0   0.253  -1.1195  -0.2809   0.1773
 KAW  HAWA  H  HCH2   0   0.247  -0.3681  -1.7426  -0.4069
 KAW  HBL   H  HCH1   0   0.263   1.9319  -1.2586   0.0076
 KAW  HAX   H  HCH2   0   0.254   1.1722   1.3713   1.3530
 KAW  HAXA  H  HCH2   0   0.276   0.4596  -0.1927   1.6938
 KAW  HAO   H  HCR6   0   0.252   3.1967   2.0250   2.4407
 KAW  HAI   H  HCR6   0   0.254   5.0275   1.5217   4.0072
 KAW  HAG   H  HCR6   0   0.254   5.3516  -0.7866   4.8414
 KAW  HAJ   H  HCR6   0   0.254   3.8187  -2.5843   4.0940
 KAW  HAP   H  HCR6   0   0.246   1.9945  -2.0794   2.5215
 KAW  HNBA  H  HNH1   0   0.403   3.0648   1.4406  -0.2715
 KAW  HAQ   H  HCR6   0   0.261   5.5421  -0.2651  -3.2773
 KAW  HAK   H  HCR6   0   0.263   7.6115   1.0056  -3.6924
 KAW  HAH   H  HCR6   0   0.264   8.4573   2.5890  -1.9902
 KAW  HAL   H  HCR6   0   0.264   7.2185   2.8974   0.1286
 KAW  HAR   H  HCR6   0   0.264   5.1476   1.6488   0.5424
 KAW  H29   H  HOH1   0   0.464  -0.3924   1.6631  -0.6438
 KAW  H30   H  HOH1   0   0.449   1.6172  -1.1067  -2.2826

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
 KAW  CD2  CE3   aromatic  1.398  0.020  1.398
 KAW  CD2  CE2   aromatic  1.415  0.020  1.415
 KAW  CD2  CG    aromatic  1.434  0.020  1.434
 KAW  CE3  CZ3   aromatic  1.383  0.020  1.383
 KAW  CE3  HE3   single    0.930  0.020  1.080
 KAW  CZ3  CH2   aromatic  1.406  0.020  1.406
 KAW  CZ3  HZ3   single    0.930  0.020  1.080
 KAW  CH2  CZ2   aromatic  1.382  0.020  1.382
 KAW  CH2  HH2   single    0.930  0.020  1.080
 KAW  CZ2  CE2   aromatic  1.394  0.020  1.394
 KAW  CZ2  HZ2   single    0.930  0.020  1.080
 KAW  CE2  NE1   aromatic  1.361  0.020  1.361
 KAW  NE1  CD1   aromatic  1.368  0.020  1.368
 KAW  NE1  HNE1  single    0.860  0.020  1.020
 KAW  CD1  CG    aromatic  1.365  0.020  1.365
 KAW  CD1  HD1   single    0.930  0.020  1.080
 KAW  CG   CB    single    1.492  0.020  1.492
 KAW  CB   CA    single    1.546  0.020  1.546
 KAW  CB   HB    single    0.970  0.020  1.090
 KAW  CB   HBA   single    0.970  0.020  1.090
 KAW  CA   C     single    1.545  0.020  1.545
 KAW  CA   N     single    1.440  0.020  1.440
 KAW  CA   HA    single    0.970  0.020  1.090
 KAW  C    O     deloc     1.245  0.020  1.245
 KAW  C    OXT   deloc     1.245  0.020  1.245
 KAW  N    CBC   single    1.340  0.020  1.340
 KAW  N    HN    single    0.860  0.020  1.020
 KAW  CBC  OAA   double    1.225  0.020  1.225
 KAW  CBC  CAV   single    1.516  0.020  1.516
 KAW  CAV  CAW   single    1.524  0.020  1.524
 KAW  CAV  HAV   single    0.970  0.020  1.090
 KAW  CAV  HAVA  single    0.970  0.020  1.090
 KAW  CAW  CBM   single    1.534  0.020  1.534
 KAW  CAW  HAW   single    0.970  0.020  1.090
 KAW  CAW  HAWA  single    0.970  0.020  1.090
 KAW  CBM  OAE   single    1.399  0.020  1.399
 KAW  CBM  OAF   single    1.399  0.020  1.399
 KAW  CBM  CBL   single    1.552  0.020  1.552
 KAW  CBL  CAX   single    1.532  0.020  1.532
 KAW  CBL  NBA   single    1.444  0.020  1.444
 KAW  CBL  HBL   single    0.970  0.020  1.090
 KAW  CAX  CBF   single    1.503  0.020  1.503
 KAW  CAX  HAX   single    0.970  0.020  1.090
 KAW  CAX  HAXA  single    0.970  0.020  1.090
 KAW  CBF  CAO   aromatic  1.392  0.020  1.392
 KAW  CBF  CAP   aromatic  1.393  0.020  1.393
 KAW  CAO  CAI   aromatic  1.389  0.020  1.389
 KAW  CAO  HAO   single    0.930  0.020  1.080
 KAW  CAI  CAG   aromatic  1.388  0.020  1.388
 KAW  CAI  HAI   single    0.930  0.020  1.080
 KAW  CAG  CAJ   aromatic  1.390  0.020  1.390
 KAW  CAG  HAG   single    0.930  0.020  1.080
 KAW  CAJ  CAP   aromatic  1.388  0.020  1.388
 KAW  CAJ  HAJ   single    0.930  0.020  1.080
 KAW  CAP  HAP   single    0.930  0.020  1.080
 KAW  NBA  CBE   single    1.342  0.020  1.342
 KAW  NBA  HNBA  single    0.860  0.020  1.020
 KAW  CBE  OAC   double    1.226  0.020  1.226
 KAW  CBE  CBG   single    1.493  0.020  1.493
 KAW  CBG  CAQ   aromatic  1.393  0.020  1.393
 KAW  CBG  CAR   aromatic  1.393  0.020  1.393
 KAW  CAQ  CAK   aromatic  1.386  0.020  1.386
 KAW  CAQ  HAQ   single    0.930  0.020  1.080
 KAW  CAK  CAH   aromatic  1.390  0.020  1.390
 KAW  CAK  HAK   single    0.930  0.020  1.080
 KAW  CAH  CAL   aromatic  1.388  0.020  1.388
 KAW  CAH  HAH   single    0.930  0.020  1.080
 KAW  CAL  CAR   aromatic  1.388  0.020  1.388
 KAW  CAL  HAL   single    0.930  0.020  1.080
 KAW  CAR  HAR   single    0.930  0.020  1.080
 KAW  OAF  H29   single    0.850  0.020  0.980
 KAW  OAE  H30   single    0.850  0.020  0.980

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
 KAW  CG    CD2  CE2  107.28  3.000
 KAW  CG    CD2  CE3  133.99  3.000
 KAW  CE2   CD2  CE3  118.73  3.000
 KAW  HE3   CE3  CZ3  119.87  3.000
 KAW  HE3   CE3  CD2  120.91  3.000
 KAW  CZ3   CE3  CD2  119.21  3.000
 KAW  HZ3   CZ3  CH2  119.30  3.000
 KAW  HZ3   CZ3  CE3  119.67  3.000
 KAW  CH2   CZ3  CE3  121.02  3.000
 KAW  HH2   CH2  CZ2  119.41  3.000
 KAW  HH2   CH2  CZ3  119.46  3.000
 KAW  CZ2   CH2  CZ3  121.13  3.000
 KAW  HZ2   CZ2  CE2  121.31  3.000
 KAW  HZ2   CZ2  CH2  121.15  3.000
 KAW  CE2   CZ2  CH2  117.54  3.000
 KAW  NE1   CE2  CZ2  130.43  3.000
 KAW  NE1   CE2  CD2  107.20  3.000
 KAW  CZ2   CE2  CD2  122.36  3.000
 KAW  HNE1  NE1  CD1  125.02  3.000
 KAW  HNE1  NE1  CE2  125.64  3.000
 KAW  CD1   NE1  CE2  109.30  3.000
 KAW  HD1   CD1  CG   129.30  3.000
 KAW  HD1   CD1  NE1  120.27  3.000
 KAW  CG    CD1  NE1  110.43  3.000
 KAW  CB    CG   CD1  126.99  3.000
 KAW  CB    CG   CD2  127.12  3.000
 KAW  CD1   CG   CD2  105.79  3.000
 KAW  HBA   CB   HB   106.30  3.000
 KAW  HBA   CB   CA   108.94  3.000
 KAW  HB    CB   CA   108.06  3.000
 KAW  HBA   CB   CG   109.57  3.000
 KAW  HB    CB   CG   110.44  3.000
 KAW  CA    CB   CG   113.28  3.000
 KAW  HA    CA   N    107.88  3.000
 KAW  HA    CA   C    109.02  3.000
 KAW  N     CA   C    111.54  3.000
 KAW  HA    CA   CB   107.99  3.000
 KAW  N     CA   CB   110.99  3.000
 KAW  C     CA   CB   109.33  3.000
 KAW  OXT   C    O    127.28  3.000
 KAW  OXT   C    CA   115.15  3.000
 KAW  O     C    CA   117.54  3.000
 KAW  HN    N    CBC  118.90  3.000
 KAW  HN    N    CA   116.16  3.000
 KAW  CBC   N    CA   124.87  3.000
 KAW  CAV   CBC  OAA  121.45  3.000
 KAW  CAV   CBC  N    114.89  3.000
 KAW  OAA   CBC  N    123.64  3.000
 KAW  HAVA  CAV  HAV  106.49  3.000
 KAW  HAVA  CAV  CAW  110.79  3.000
 KAW  HAV   CAV  CAW  110.22  3.000
 KAW  HAVA  CAV  CBC  110.31  3.000
 KAW  HAV   CAV  CBC  108.05  3.000
 KAW  CAW   CAV  CBC  110.84  3.000
 KAW  HAWA  CAW  HAW  105.78  3.000
 KAW  HAWA  CAW  CBM  109.19  3.000
 KAW  HAW   CAW  CBM  109.99  3.000
 KAW  HAWA  CAW  CAV  109.48  3.000
 KAW  HAW   CAW  CAV  108.83  3.000
 KAW  CBM   CAW  CAV  113.28  3.000
 KAW  CBL   CBM  OAF  110.16  3.000
 KAW  CBL   CBM  OAE  109.26  3.000
 KAW  OAF   CBM  OAE  103.60  3.000
 KAW  CBL   CBM  CAW  110.85  3.000
 KAW  OAF   CBM  CAW  111.64  3.000
 KAW  OAE   CBM  CAW  111.10  3.000
 KAW  H30   OAE  CBM  109.76  3.000
 KAW  H29   OAF  CBM  109.57  3.000
 KAW  HBL   CBL  NBA  107.30  3.000
 KAW  HBL   CBL  CAX  108.14  3.000
 KAW  NBA   CBL  CAX  109.13  3.000
 KAW  HBL   CBL  CBM  107.71  3.000
 KAW  NBA   CBL  CBM  110.92  3.000
 KAW  CAX   CBL  CBM  113.42  3.000
 KAW  HAXA  CAX  HAX  106.66  3.000
 KAW  HAXA  CAX  CBF  109.42  3.000
 KAW  HAX   CAX  CBF  109.84  3.000
 KAW  HAXA  CAX  CBL  109.27  3.000
 KAW  HAX   CAX  CBL  109.72  3.000
 KAW  CBF   CAX  CBL  111.79  3.000
 KAW  CAP   CBF  CAO  118.50  3.000
 KAW  CAP   CBF  CAX  120.37  3.000
 KAW  CAO   CBF  CAX  121.11  3.000
 KAW  HAO   CAO  CAI  119.53  3.000
 KAW  HAO   CAO  CBF  119.56  3.000
 KAW  CAI   CAO  CBF  120.90  3.000
 KAW  HAI   CAI  CAG  120.12  3.000
 KAW  HAI   CAI  CAO  119.79  3.000
 KAW  CAG   CAI  CAO  120.09  3.000
 KAW  HAG   CAG  CAJ  120.28  3.000
 KAW  HAG   CAG  CAI  120.20  3.000
 KAW  CAJ   CAG  CAI  119.53  3.000
 KAW  HAJ   CAJ  CAP  119.80  3.000
 KAW  HAJ   CAJ  CAG  120.07  3.000
 KAW  CAP   CAJ  CAG  120.12  3.000
 KAW  HAP   CAP  CAJ  119.56  3.000
 KAW  HAP   CAP  CBF  119.58  3.000
 KAW  CAJ   CAP  CBF  120.86  3.000
 KAW  HNBA  NBA  CBE  118.52  3.000
 KAW  HNBA  NBA  CBL  117.35  3.000
 KAW  CBE   NBA  CBL  123.98  3.000
 KAW  CBG   CBE  OAC  121.00  3.000
 KAW  CBG   CBE  NBA  115.57  3.000
 KAW  OAC   CBE  NBA  123.43  3.000
 KAW  CAR   CBG  CAQ  119.47  3.000
 KAW  CAR   CBG  CBE  121.89  3.000
 KAW  CAQ   CBG  CBE  118.61  3.000
 KAW  HAQ   CAQ  CAK  119.90  3.000
 KAW  HAQ   CAQ  CBG  119.88  3.000
 KAW  CAK   CAQ  CBG  120.22  3.000
 KAW  HAK   CAK  CAH  120.08  3.000
 KAW  HAK   CAK  CAQ  119.82  3.000
 KAW  CAH   CAK  CAQ  120.10  3.000
 KAW  HAH   CAH  CAL  120.04  3.000
 KAW  HAH   CAH  CAK  120.05  3.000
 KAW  CAL   CAH  CAK  119.91  3.000
 KAW  HAL   CAL  CAR  119.76  3.000
 KAW  HAL   CAL  CAH  120.17  3.000
 KAW  CAR   CAL  CAH  120.07  3.000
 KAW  HAR   CAR  CAL  119.20  3.000
 KAW  HAR   CAR  CBG  120.56  3.000
 KAW  CAL   CAR  CBG  120.21  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
 KAW  CONST_01  CH2   CZ3  CE3  CD2     0.00   0.0  0
 KAW  CONST_02  CH2   CZ2  CE2  CD2     0.00   0.0  0
 KAW  CONST_03  CD1   NE1  CE2  CD2     0.00   0.0  0
 KAW  CONST_04  NE1   CD1  CG   CD2     0.00   0.0  0
 KAW  CONST_05  CZ2   CE2  CD2  CE3     0.00   0.0  0
 KAW  CONST_06  NE1   CE2  CD2  CE3   180.00   0.0  0
 KAW  CONST_07  CD1   CG   CD2  CE3   180.00   0.0  0
 KAW  CONST_08  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 KAW  CONST_09  CE2   CD2  CE3  CZ3     0.00   0.0  0
 KAW  CONST_10  CG    CD2  CE3  CZ3   180.00   0.0  0
 KAW  CONST_11  CE2   CZ2  CH2  CZ3     0.00   0.0  0
 KAW  CONST_12  NE1   CE2  CZ2  CH2   180.00   0.0  0
 KAW  CONST_13  CG    CD2  CE2  CZ2   180.00   0.0  0
 KAW  CONST_14  CD1   NE1  CE2  CZ2   180.00   0.0  0
 KAW  CONST_15  CD1   CG   CD2  CE2     0.00   0.0  0
 KAW  CONST_16  CG    CD1  NE1  CE2     0.00   0.0  0
 KAW  CONST_17  CG    CD2  CE2  NE1     0.00   0.0  0
 KAW  CONST_18  CAG   CAI  CAO  CBF     0.00   0.0  0
 KAW  CONST_19  CAG   CAJ  CAP  CBF     0.00   0.0  0
 KAW  CONST_20  CAJ   CAP  CBF  CAO     0.00   0.0  0
 KAW  CONST_21  CAJ   CAG  CAI  CAO     0.00   0.0  0
 KAW  CONST_22  CAP   CBF  CAO  CAI     0.00   0.0  0
 KAW  CONST_23  CAP   CAJ  CAG  CAI     0.00   0.0  0
 KAW  CONST_24  CAH   CAK  CAQ  CBG     0.00   0.0  0
 KAW  CONST_25  CAH   CAL  CAR  CBG     0.00   0.0  0
 KAW  CONST_26  CAL   CAR  CBG  CAQ     0.00   0.0  0
 KAW  CONST_27  CAL   CAH  CAK  CAQ     0.00   0.0  0
 KAW  CONST_28  CAR   CBG  CAQ  CAK     0.00   0.0  0
 KAW  CONST_29  CAR   CAL  CAH  CAK     0.00   0.0  0
 KAW  CONST_30  CB    CG   CD2  CE3     0.00   0.0  0
 KAW  CONST_31  CB    CG   CD2  CE2   180.00   0.0  0
 KAW  CONST_32  CB    CG   CD1  NE1   180.00   0.0  0
 KAW  CONST_33  CAI   CAO  CBF  CAX   180.00   0.0  0
 KAW  CONST_34  CAJ   CAP  CBF  CAX   180.00   0.0  0
 KAW  CONST_35  CAK   CAQ  CBG  CBE   180.00   0.0  0
 KAW  CONST_36  CAL   CAR  CBG  CBE   180.00   0.0  0
 KAW  CONST_37  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 KAW  CONST_38  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 KAW  CONST_39  HNE1  NE1  CE2  CD2   180.00   0.0  0
 KAW  CONST_40  HD1   CD1  CG   CD2   180.00   0.0  0
 KAW  CONST_41  HH2   CH2  CZ3  CE3   180.00   0.0  0
 KAW  CONST_42  HE3   CE3  CZ3  CH2   180.00   0.0  0
 KAW  CONST_43  HAI   CAI  CAO  CBF   180.00   0.0  0
 KAW  CONST_44  HAJ   CAJ  CAP  CBF   180.00   0.0  0
 KAW  CONST_45  HAP   CAP  CBF  CAO   180.00   0.0  0
 KAW  CONST_46  HAG   CAG  CAI  CAO   180.00   0.0  0
 KAW  CONST_47  HAO   CAO  CAI  CAG   180.00   0.0  0
 KAW  CONST_48  HAK   CAK  CAQ  CBG   180.00   0.0  0
 KAW  CONST_49  HAL   CAL  CAR  CBG   180.00   0.0  0
 KAW  CONST_50  HAR   CAR  CBG  CAQ   180.00   0.0  0
 KAW  CONST_51  HAH   CAH  CAK  CAQ   180.00   0.0  0
 KAW  CONST_52  HAQ   CAQ  CAK  CAH   180.00   0.0  0
 KAW  CONST_53  CBG   CBE  NBA  CBL   180.00   0.0  0
 KAW  CONST_54  HNBA  NBA  CBE  CBG     0.00   0.0  0
 KAW  CONST_55  OAA   CBC  N    CA      0.00   0.0  0
 KAW  CONST_56  CAV   CBC  N    CA    180.00   0.0  0
 KAW  CONST_57  OAC   CBE  NBA  CBL     0.00   0.0  0
 KAW  CONST_58  HN    N    CBC  OAA   180.00   0.0  0
 KAW  Var_01    CA    CB   CG   CD2    84.31  30.0  2
 KAW  Var_02    CAO   CBF  CAX  CBL   102.73  30.0  2
 KAW  Var_03    CAQ   CBG  CBE  NBA  -146.74  30.0  2
 KAW  Var_04    CAW   CAV  CBC  N     143.47  30.0  3
 KAW  Var_05    CBM   CAW  CAV  CBC  -173.78  30.0  3
 KAW  Var_06    OAE   CBM  CAW  CAV   -45.34  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
 KAW  chir_01  CA   CB   C    N    negativ
 KAW  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
 KAW  plan-1  CAX   0.020
 KAW  plan-1  CBF   0.020
 KAW  plan-1  CAO   0.020
 KAW  plan-1  CAI   0.020
 KAW  plan-1  CAG   0.020
 KAW  plan-1  CAJ   0.020
 KAW  plan-1  CAP   0.020
 KAW  plan-1  HAO   0.020
 KAW  plan-1  HAI   0.020
 KAW  plan-1  HAG   0.020
 KAW  plan-1  HAJ   0.020
 KAW  plan-1  HAP   0.020
 KAW  plan-2  CBE   0.020
 KAW  plan-2  CBG   0.020
 KAW  plan-2  CAQ   0.020
 KAW  plan-2  CAK   0.020
 KAW  plan-2  CAH   0.020
 KAW  plan-2  CAL   0.020
 KAW  plan-2  CAR   0.020
 KAW  plan-2  HAQ   0.020
 KAW  plan-2  HAK   0.020
 KAW  plan-2  HAH   0.020
 KAW  plan-2  HAL   0.020
 KAW  plan-2  HAR   0.020
 KAW  plan-3  CD2   0.020
 KAW  plan-3  CE3   0.020
 KAW  plan-3  CZ3   0.020
 KAW  plan-3  CH2   0.020
 KAW  plan-3  CZ2   0.020
 KAW  plan-3  CE2   0.020
 KAW  plan-3  NE1   0.020
 KAW  plan-3  CD1   0.020
 KAW  plan-3  CG    0.020
 KAW  plan-3  CB    0.020
 KAW  plan-3  HE3   0.020
 KAW  plan-3  HZ3   0.020
 KAW  plan-3  HH2   0.020
 KAW  plan-3  HZ2   0.020
 KAW  plan-3  HNE1  0.020
 KAW  plan-3  HD1   0.020
 KAW  plan-4  CA    0.020
 KAW  plan-4  N     0.020
 KAW  plan-4  CBC   0.020
 KAW  plan-4  OAA   0.020
 KAW  plan-4  CAV   0.020
 KAW  plan-4  HN    0.020
 KAW  plan-5  CBL   0.020
 KAW  plan-5  NBA   0.020
 KAW  plan-5  CBE   0.020
 KAW  plan-5  OAC   0.020
 KAW  plan-5  CBG   0.020
 KAW  plan-5  HNBA  0.020
 KAW  plan-6  CA    0.020
 KAW  plan-6  C     0.020
 KAW  plan-6  O     0.020
 KAW  plan-6  OXT   0.020

