# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 17:20:38 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(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
 X95  X95  N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan  ligand  70  36  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X95
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
 X95  C     C  C     0   0.535   2.7928  -1.5921  -1.9577
 X95  OXT   O  OH1   0  -0.591   3.3514  -1.1759  -3.0873
 X95  CA    C  CH1   0  -0.213   2.5385  -0.4458  -0.9863
 X95  CB    C  CH2   0  -0.432   3.8708  -0.0125  -0.3598
 X95  CAG   C  CR16  0  -0.275   7.5262   2.4181   2.1128
 X95  CAH   C  CR16  0  -0.240   7.0613   2.9550   0.9191
 X95  CAI   C  CR16  0  -0.239   6.7413   1.5022   2.8018
 X95  CAL   C  CR16  0  -0.314   5.8223   2.5759   0.4197
 X95  CAT   C  CH2   0  -0.493   3.7057   1.2149   0.5363
 X95  CBD   C  CR6   0   0.133   5.0250   1.6584   1.1010
 X95  CAM   C  CR16  0  -0.313   5.5027   1.1277   2.2981
 X95  O     O  O     0  -0.436   2.5464  -2.7486  -1.7228
 X95  NAA   N  NH2   0  -0.800  -2.2924  -5.1875   3.4559
 X95  N     N  NH1   0  -0.589   1.5768  -0.7762   0.0326
 X95  CAQ   C  CH2   0  -0.272  -1.2814  -4.7683   2.4949
 X95  CAR   C  CH2   0  -0.419  -1.5143  -3.3313   2.0579
 X95  CAU   C  CH2   0  -0.440  -0.7085  -1.3744   0.6941
 X95  CBC   C  C     0   0.547  -0.3017   0.5585  -0.7556
 X95  CBI   C  CH1   0  -0.193   0.2072  -0.8390  -0.4132
 X95  OAC   O  OH1   0  -0.593  -2.2321   3.6974  -3.2001
 X95  OAF   O  O     0  -0.424  -0.5019   2.3733  -3.6915
 X95  CAJ   C  CR16  0  -0.281  -4.7785  -0.1086   2.6775
 X95  CAK   C  CR16  0  -0.267  -4.4169   1.1661   2.2110
 X95  CAN   C  CR16  0  -0.298  -4.8703  -1.1872   1.8198
 X95  CAO   C  CR16  0  -0.374  -4.1354   1.3824   0.8766
 X95  CAP   C  CR15  0  -0.088  -4.2135  -1.1528  -1.7130
 X95  CAW   C  CH2   0  -0.569  -3.4926   1.2038  -2.3725
 X95  NAX   N  NH1   0  -0.615  -1.2165   0.5736  -1.7420
 X95  CBB   C  C     0   0.551  -1.4964   2.6032  -3.0557
 X95  CBE   C  CR5   0   0.013  -3.9833   0.1627  -1.4240
 X95  CBF   C  CR56  0   0.350  -4.5845  -0.9642   0.4744
 X95  CBG   C  CR56  0   0.054  -4.2153   0.3077  -0.0167
 X95  CBJ   C  CH1   0  -0.196  -2.0761   1.6911  -1.9892
 X95  NXZ   N  NR15  0  -0.686  -4.5775  -1.8271  -0.5825
 X95  HA    H  HCH1  0   0.269   2.1631   0.4055  -1.5629
 X95  HXT   H  HOH1  0   0.482   3.5491  -1.9299  -3.6635
 X95  HB1C  H  HCH2  0   0.241   4.2914  -0.8411   0.2191
 X95  HB2C  H  HCH2  0   0.251   4.5905   0.2103  -1.1507
 X95  HAT1  H  HCH2  0   0.238   3.2558   2.0225  -0.0470
 X95  HAT2  H  HCH2  0   0.249   3.0031   0.9822   1.3364
 X95  HAG   H  HCR6  0   0.252   8.4914   2.7132   2.5037
 X95  HAH   H  HCR6  0   0.252   7.6638   3.6722   0.3762
 X95  HAI   H  HCR6  0   0.252   7.0919   1.0804   3.7352
 X95  HAL   H  HCR6  0   0.244   5.4688   3.0022  -0.5125
 X95  HAM   H  HCR6  0   0.245   4.8949   0.4151   2.8441
 X95  H     H  HNH1  0   0.356   1.8389  -1.6429   0.4851
 X95  HBI   H  HCH1  0   0.228   0.0737  -1.4881  -1.2960
 X95  HAA1  H  HNH2  0   0.336  -3.1905  -5.2381   2.9904
 X95  HAA2  H  HNH2  0   0.345  -2.0956  -6.1307   3.7657
 X95  HAQ1  H  HCH2  0   0.211  -0.3014  -4.8396   2.9754
 X95  HAQ2  H  HCH2  0   0.187  -1.2330  -5.4100   1.6027
 X95  HAR1  H  HCH2  0   0.212  -2.5158  -3.2406   1.6225
 X95  HAR2  H  HCH2  0   0.213  -1.5071  -2.6835   2.9402
 X95  HAS1  H  HCH2  0   0.217   0.5185  -2.9860   1.4670
 X95  HAS2  H  HCH2  0   0.219  -0.5307  -3.4492   0.1420
 X95  HAU1  H  HCH2  0   0.258  -1.7467  -1.2456   0.3747
 X95  HAU2  H  HCH2  0   0.231  -0.5826  -0.7521   1.5843
 X95  HAC   H  HOH1  0   0.485  -1.8527   4.2678  -3.8854
 X95  HAJ   H  HCR6  0   0.248  -4.9895  -0.2479   3.7299
 X95  HAK   H  HCR6  0   0.245  -4.3591   1.9884   2.9123
 X95  HAN   H  HCR6  0   0.255  -5.1492  -2.1690   2.1807
 X95  HAO   H  HCR6  0   0.237  -3.8636   2.3727   0.5317
 X95  HAP   H  HCR5  0   0.285  -4.1388  -1.6656  -2.6597
 X95  HXZ   H  HNR5  0   0.406  -4.8109  -2.8048  -0.5455
 X95  HAW1  H  HCH2  0   0.268  -3.4751   0.7949  -3.3863
 X95  HAW2  H  HCH2  0   0.271  -4.1614   2.0660  -2.3914
 X95  HBJ   H  HCH1  0   0.290  -2.1458   2.2798  -1.0703
 X95  HAX   H  HNH1  0   0.397  -1.4270  -0.2919  -2.2138
 X95  CAS   C  CH2   0  -0.435  -0.4832  -2.8389   1.0499
 X95  OAD   O  O     0  -0.474   0.0298   1.5579  -0.1413

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
 X95  C    O     double    1.206  0.020  1.206
 X95  C    CA    single    1.524  0.020  1.524
 X95  C    OXT   single    1.327  0.020  1.327
 X95  N    CA    single    1.440  0.020  1.440
 X95  N    CBI   single    1.442  0.020  1.442
 X95  CA   CB    single    1.535  0.020  1.535
 X95  CB   CAT   single    1.529  0.020  1.529
 X95  NAA  CAQ   single    1.456  0.020  1.456
 X95  OAC  CBB   single    1.326  0.020  1.326
 X95  OAD  CBC   double    1.219  0.020  1.219
 X95  OAF  CBB   double    1.203  0.020  1.203
 X95  CAG  CAH   aromatic  1.389  0.020  1.389
 X95  CAG  CAI   aromatic  1.389  0.020  1.389
 X95  CAH  CAL   aromatic  1.389  0.020  1.389
 X95  CAI  CAM   aromatic  1.389  0.020  1.389
 X95  CAJ  CAK   aromatic  1.405  0.020  1.405
 X95  CAJ  CAN   aromatic  1.381  0.020  1.381
 X95  CAK  CAO   aromatic  1.381  0.020  1.381
 X95  CAL  CBD   aromatic  1.393  0.020  1.393
 X95  CAM  CBD   aromatic  1.394  0.020  1.394
 X95  CAN  CBF   aromatic  1.393  0.020  1.393
 X95  CAO  CBG   aromatic  1.400  0.020  1.400
 X95  CAP  CBE   aromatic  1.366  0.020  1.366
 X95  CAP  NXZ   aromatic  1.366  0.020  1.366
 X95  CAQ  CAR   single    1.520  0.020  1.520
 X95  CAR  CAS   single    1.524  0.020  1.524
 X95  CAS  CAU   single    1.524  0.020  1.524
 X95  CAT  CBD   single    1.502  0.020  1.502
 X95  CAU  CBI   single    1.533  0.020  1.533
 X95  CAW  CBE   single    1.491  0.020  1.491
 X95  CAW  CBJ   single    1.546  0.020  1.546
 X95  NAX  CBC   single    1.345  0.020  1.345
 X95  NAX  CBJ   single    1.431  0.020  1.431
 X95  CBB  CBJ   single    1.518  0.020  1.518
 X95  CBC  CBI   single    1.526  0.020  1.526
 X95  CBE  CBG   aromatic  1.434  0.020  1.434
 X95  CBF  CBG   aromatic  1.413  0.020  1.413
 X95  CBF  NXZ   aromatic  1.364  0.020  1.364
 X95  CA   HA    single    0.970  0.020  1.090
 X95  OXT  HXT   single    0.850  0.020  0.980
 X95  N    H     single    0.860  0.020  1.020
 X95  CBI  HBI   single    0.970  0.020  1.090
 X95  CB   HB1C  single    0.970  0.020  1.090
 X95  CB   HB2C  single    0.970  0.020  1.090
 X95  CAT  HAT1  single    0.970  0.020  1.090
 X95  CAT  HAT2  single    0.970  0.020  1.090
 X95  NAA  HAA1  single    0.890  0.020  1.040
 X95  NAA  HAA2  single    0.890  0.020  1.040
 X95  CAQ  HAQ1  single    0.970  0.020  1.090
 X95  CAQ  HAQ2  single    0.970  0.020  1.090
 X95  OAC  HAC   single    0.850  0.020  0.980
 X95  CAG  HAG   single    0.930  0.020  1.080
 X95  CAH  HAH   single    0.930  0.020  1.080
 X95  CAI  HAI   single    0.930  0.020  1.080
 X95  CAL  HAL   single    0.930  0.020  1.080
 X95  CAM  HAM   single    0.930  0.020  1.080
 X95  CAJ  HAJ   single    0.930  0.020  1.080
 X95  CAK  HAK   single    0.930  0.020  1.080
 X95  CAN  HAN   single    0.930  0.020  1.080
 X95  CAO  HAO   single    0.930  0.020  1.080
 X95  CAP  HAP   single    0.930  0.020  1.080
 X95  NXZ  HXZ   single    0.860  0.020  1.020
 X95  CAR  HAR1  single    0.970  0.020  1.090
 X95  CAR  HAR2  single    0.970  0.020  1.090
 X95  CAS  HAS1  single    0.970  0.020  1.090
 X95  CAS  HAS2  single    0.970  0.020  1.090
 X95  CAU  HAU1  single    0.970  0.020  1.090
 X95  CAU  HAU2  single    0.970  0.020  1.090
 X95  CAW  HAW1  single    0.970  0.020  1.090
 X95  CAW  HAW2  single    0.970  0.020  1.090
 X95  CBJ  HBJ   single    0.970  0.020  1.090
 X95  NAX  HAX   single    0.860  0.020  1.020

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
 X95  O     C    CA    124.28  3.000
 X95  CA    C    OXT   112.14  3.000
 X95  O     C    OXT   123.56  3.000
 X95  HXT   OXT  C     110.35  3.000
 X95  HA    CA   N     108.80  3.000
 X95  HA    CA   CB    107.05  3.000
 X95  N     CA   CB    110.84  3.000
 X95  HA    CA   C     107.85  3.000
 X95  CB    CA   C     109.13  3.000
 X95  N     CA   C     112.96  3.000
 X95  HB2C  CB   HB1C  106.51  3.000
 X95  HB2C  CB   CAT   109.38  3.000
 X95  HB1C  CB   CAT   109.83  3.000
 X95  HB2C  CB   CA    109.51  3.000
 X95  HB1C  CB   CA    109.62  3.000
 X95  CAT   CB   CA    111.85  3.000
 X95  HAG   CAG  CAI   120.30  3.000
 X95  HAG   CAG  CAH   120.23  3.000
 X95  CAI   CAG  CAH   119.48  3.000
 X95  HAH   CAH  CAL   119.81  3.000
 X95  HAH   CAH  CAG   120.05  3.000
 X95  CAL   CAH  CAG   120.14  3.000
 X95  HAI   CAI  CAM   119.77  3.000
 X95  HAI   CAI  CAG   120.11  3.000
 X95  CAM   CAI  CAG   120.12  3.000
 X95  HAL   CAL  CBD   119.52  3.000
 X95  HAL   CAL  CAH   119.52  3.000
 X95  CBD   CAL  CAH   120.96  3.000
 X95  HAT2  CAT  HAT1  106.51  3.000
 X95  HAT2  CAT  CBD   110.68  3.000
 X95  HAT1  CAT  CBD   110.12  3.000
 X95  HAT2  CAT  CB    109.18  3.000
 X95  HAT1  CAT  CB    108.96  3.000
 X95  CBD   CAT  CB    111.26  3.000
 X95  CAM   CBD  CAT   120.77  3.000
 X95  CAT   CBD  CAL   120.87  3.000
 X95  CAM   CBD  CAL   118.33  3.000
 X95  HAM   CAM  CBD   119.38  3.000
 X95  HAM   CAM  CAI   119.65  3.000
 X95  CBD   CAM  CAI   120.97  3.000
 X95  HAA2  NAA  HAA1  105.46  3.000
 X95  HAA2  NAA  CAQ   109.58  3.000
 X95  HAA1  NAA  CAQ   109.06  3.000
 X95  H     N    CBI   110.30  3.000
 X95  H     N    CA    109.87  3.000
 X95  CBI   N    CA    115.20  3.000
 X95  HAQ2  CAQ  HAQ1  106.19  3.000
 X95  HAQ2  CAQ  CAR   108.97  3.000
 X95  HAQ1  CAQ  CAR   108.98  3.000
 X95  HAQ2  CAQ  NAA   113.44  3.000
 X95  HAQ1  CAQ  NAA   108.26  3.000
 X95  CAR   CAQ  NAA   110.82  3.000
 X95  HAR2  CAR  HAR1  106.10  3.000
 X95  HAR2  CAR  CAS   109.73  3.000
 X95  HAR1  CAR  CAS   109.20  3.000
 X95  HAR2  CAR  CAQ   109.08  3.000
 X95  HAR1  CAR  CAQ   109.42  3.000
 X95  CAS   CAR  CAQ   113.08  3.000
 X95  HAU2  CAU  HAU1  106.26  3.000
 X95  HAU2  CAU  CBI   108.69  3.000
 X95  HAU1  CAU  CBI   108.35  3.000
 X95  HAU2  CAU  CAS   109.87  3.000
 X95  HAU1  CAU  CAS   108.76  3.000
 X95  CBI   CAU  CAS   114.58  3.000
 X95  NAX   CBC  CBI   113.67  3.000
 X95  CBI   CBC  OAD   123.16  3.000
 X95  NAX   CBC  OAD   123.04  3.000
 X95  HBI   CBI  CBC   108.59  3.000
 X95  HBI   CBI  CAU   107.45  3.000
 X95  CBC   CBI  CAU   106.42  3.000
 X95  HBI   CBI  N     112.82  3.000
 X95  CBC   CBI  N     110.26  3.000
 X95  CAU   CBI  N     111.05  3.000
 X95  HAC   OAC  CBB   110.21  3.000
 X95  HAJ   CAJ  CAN   119.36  3.000
 X95  HAJ   CAJ  CAK   119.34  3.000
 X95  CAN   CAJ  CAK   121.30  3.000
 X95  HAK   CAK  CAO   119.76  3.000
 X95  HAK   CAK  CAJ   119.21  3.000
 X95  CAO   CAK  CAJ   121.03  3.000
 X95  HAN   CAN  CBF   121.32  3.000
 X95  HAN   CAN  CAJ   121.22  3.000
 X95  CBF   CAN  CAJ   117.45  3.000
 X95  HAO   CAO  CBG   120.86  3.000
 X95  HAO   CAO  CAK   120.13  3.000
 X95  CBG   CAO  CAK   119.00  3.000
 X95  HAP   CAP  NXZ   120.67  3.000
 X95  HAP   CAP  CBE   129.14  3.000
 X95  NXZ   CAP  CBE   110.19  3.000
 X95  HAW2  CAW  HAW1  106.81  3.000
 X95  HAW2  CAW  CBJ   108.47  3.000
 X95  HAW1  CAW  CBJ   109.46  3.000
 X95  HAW2  CAW  CBE   111.15  3.000
 X95  HAW1  CAW  CBE   109.50  3.000
 X95  CBJ   CAW  CBE   111.33  3.000
 X95  HAX   NAX  CBJ   117.65  3.000
 X95  HAX   NAX  CBC   118.39  3.000
 X95  CBJ   NAX  CBC   122.94  3.000
 X95  CBJ   CBB  OAF   124.91  3.000
 X95  CBJ   CBB  OAC   111.12  3.000
 X95  OAF   CBB  OAC   123.98  3.000
 X95  CBG   CBE  CAW   127.37  3.000
 X95  CBG   CBE  CAP   106.12  3.000
 X95  CAW   CBE  CAP   126.37  3.000
 X95  NXZ   CBF  CBG   107.39  3.000
 X95  NXZ   CBF  CAN   130.37  3.000
 X95  CBG   CBF  CAN   122.23  3.000
 X95  CBF   CBG  CBE   107.01  3.000
 X95  CBF   CBG  CAO   118.97  3.000
 X95  CBE   CBG  CAO   134.02  3.000
 X95  HBJ   CBJ  CBB   106.93  3.000
 X95  HBJ   CBJ  NAX   108.27  3.000
 X95  CBB   CBJ  NAX   111.17  3.000
 X95  HBJ   CBJ  CAW   108.63  3.000
 X95  CBB   CBJ  CAW   111.41  3.000
 X95  NAX   CBJ  CAW   110.30  3.000
 X95  HXZ   NXZ  CBF   125.81  3.000
 X95  HXZ   NXZ  CAP   124.90  3.000
 X95  CBF   NXZ  CAP   109.29  3.000
 X95  HAS2  CAS  HAS1  106.30  3.000
 X95  HAS2  CAS  CAU   109.61  3.000
 X95  HAS1  CAS  CAU   110.68  3.000
 X95  HAS2  CAS  CAR   109.82  3.000
 X95  HAS1  CAS  CAR   108.88  3.000
 X95  CAU   CAS  CAR   111.41  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
 X95  CONST_01  CBD   CAL  CAH  CAG     0.00   0.0  0
 X95  CONST_02  CBD   CAM  CAI  CAG     0.00   0.0  0
 X95  CONST_03  CAM   CAI  CAG  CAH     0.00   0.0  0
 X95  CONST_04  CAM   CBD  CAL  CAH     0.00   0.0  0
 X95  CONST_05  CAL   CAH  CAG  CAI     0.00   0.0  0
 X95  CONST_06  CAL   CBD  CAM  CAI     0.00   0.0  0
 X95  CONST_07  CBG   CAO  CAK  CAJ     0.00   0.0  0
 X95  CONST_08  CBG   CBF  CAN  CAJ     0.00   0.0  0
 X95  CONST_09  NXZ   CBF  CAN  CAJ   180.00   0.0  0
 X95  CONST_10  CBF   CAN  CAJ  CAK     0.00   0.0  0
 X95  CONST_11  CBE   CBG  CAO  CAK   180.00   0.0  0
 X95  CONST_12  CBF   CBG  CAO  CAK     0.00   0.0  0
 X95  CONST_13  CAO   CAK  CAJ  CAN     0.00   0.0  0
 X95  CONST_14  CAO   CBG  CBF  CAN     0.00   0.0  0
 X95  CONST_15  CBE   CBG  CBF  CAN   180.00   0.0  0
 X95  CONST_16  CAP   NXZ  CBF  CAN   180.00   0.0  0
 X95  CONST_17  CAP   CBE  CBG  CAO   180.00   0.0  0
 X95  CONST_18  NXZ   CBF  CBG  CAO   180.00   0.0  0
 X95  CONST_19  CBF   CBG  CBE  CAP     0.00   0.0  0
 X95  CONST_20  CBG   CBF  NXZ  CAP     0.00   0.0  0
 X95  CONST_21  CBF   NXZ  CAP  CBE     0.00   0.0  0
 X95  CONST_22  NXZ   CBF  CBG  CBE     0.00   0.0  0
 X95  CONST_23  NXZ   CAP  CBE  CBG     0.00   0.0  0
 X95  CONST_24  CAT   CBD  CAL  CAH   180.00   0.0  0
 X95  CONST_25  CAT   CBD  CAM  CAI   180.00   0.0  0
 X95  CONST_26  CAW   CBE  CBG  CAO     0.00   0.0  0
 X95  CONST_27  NXZ   CAP  CBE  CAW   180.00   0.0  0
 X95  CONST_28  CBF   CBG  CBE  CAW   180.00   0.0  0
 X95  CONST_29  HAL   CAL  CAH  CAG   180.00   0.0  0
 X95  CONST_30  HAM   CAM  CAI  CAG   180.00   0.0  0
 X95  CONST_31  HAI   CAI  CAG  CAH   180.00   0.0  0
 X95  CONST_32  HAH   CAH  CAG  CAI   180.00   0.0  0
 X95  CONST_33  HAG   CAG  CAH  CAL   180.00   0.0  0
 X95  CONST_34  HAO   CAO  CAK  CAJ   180.00   0.0  0
 X95  CONST_35  HAN   CAN  CAJ  CAK   180.00   0.0  0
 X95  CONST_36  HAK   CAK  CAJ  CAN   180.00   0.0  0
 X95  CONST_37  HXZ   NXZ  CBF  CAN     0.00   0.0  0
 X95  CONST_38  HAJ   CAJ  CAK  CAO   180.00   0.0  0
 X95  CONST_39  HAP   CAP  NXZ  CBF   180.00   0.0  0
 X95  CONST_40  CBJ   NAX  CBC  OAD     0.00   0.0  0
 X95  CONST_42  HAX   NAX  CBC  OAD   180.00   0.0  0
 X95  CONST_43  HXT   OXT  C    CA    180.00   0.0  0
 X95  CONST_44  HAC   OAC  CBB  OAF     0.00   0.0  0
 X95  Var_01    CAL   CBD  CAT  CB     89.59  30.0  2
 X95  Var_02    CBJ   CAW  CBE  CAP  -113.11  30.0  2
 X95  Var_03    CBD   CAT  CB   CA   -177.86  30.0  3
 X95  Var_04    CAS   CAR  CAQ  NAA  -180.00  30.0  3
 X95  Var_05    CAU   CAS  CAR  CAQ  -177.01  30.0  3
 X95  Var_06    CBI   CAU  CAS  CAR  -174.57  30.0  3
 X95  Var_07    HAA1  NAA  CAQ  CAR    67.59  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
 X95  chir_01  CA   C    N    CB   negativ
 X95  chir_02  CBI  N    CBC  CAU  positiv
 X95  chir_03  CBJ  NAX  CAW  CBB  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
 X95  plan-1  CAG  0.020
 X95  plan-1  CAH  0.020
 X95  plan-1  CAI  0.020
 X95  plan-1  CAL  0.020
 X95  plan-1  CAT  0.020
 X95  plan-1  CBD  0.020
 X95  plan-1  CAM  0.020
 X95  plan-1  HAG  0.020
 X95  plan-1  HAH  0.020
 X95  plan-1  HAI  0.020
 X95  plan-1  HAL  0.020
 X95  plan-1  HAM  0.020
 X95  plan-2  CAJ  0.020
 X95  plan-2  CAK  0.020
 X95  plan-2  CAN  0.020
 X95  plan-2  CAO  0.020
 X95  plan-2  CAP  0.020
 X95  plan-2  CAW  0.020
 X95  plan-2  CBE  0.020
 X95  plan-2  CBF  0.020
 X95  plan-2  CBG  0.020
 X95  plan-2  NXZ  0.020
 X95  plan-2  HAJ  0.020
 X95  plan-2  HAK  0.020
 X95  plan-2  HAN  0.020
 X95  plan-2  HAO  0.020
 X95  plan-2  HAP  0.020
 X95  plan-2  HXZ  0.020
 X95  plan-3  CBC  0.020
 X95  plan-3  CBI  0.020
 X95  plan-3  NAX  0.020
 X95  plan-3  CBJ  0.020
 X95  plan-3  HAX  0.020
 X95  plan-3  OAD  0.020
 X95  plan-4  C    0.020
 X95  plan-4  OXT  0.020
 X95  plan-4  CA   0.020
 X95  plan-4  O    0.020
 X95  plan-4  HXT  0.020
 X95  plan-5  OAC  0.020
 X95  plan-5  OAF  0.020
 X95  plan-5  CBB  0.020
 X95  plan-5  CBJ  0.020
 X95  plan-5  HAC  0.020

