# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:13:20 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=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
 I4I  I4I  3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide  ligand  70  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I4I
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
 I4I  C     C  C     0   0.584  -0.4177   0.0943   0.3069
 I4I  N     N  NH1   0  -0.668   1.5858   1.4452  -0.2232
 I4I  O     O  O     0  -0.465  -0.9567  -0.2481   1.3447
 I4I  CA    C  CH1   0  -0.252   0.2169   1.4938   0.2161
 I4I  CB    C  CH1   0   0.035  -0.6368   2.4645  -0.6329
 I4I  CAD   C  CH3   0  -0.676  -3.3826  -2.4957   0.8127
 I4I  OAG   O  O     0  -0.442  -3.5752   0.1176  -1.8073
 I4I  OAH   O  O     0  -0.427  -2.3064   2.9885   1.5097
 I4I  OAJ   O  OH1   0  -0.664  -2.0997  -3.7531  -1.6438
 I4I  CAK   C  CR16  0  -0.323   3.2173  -1.8806   1.7282
 I4I  CAL   C  CR16  0  -0.299   6.3044   0.5549  -1.1969
 I4I  CAM   C  CR16  0  -0.070   4.0456  -2.3593   0.7267
 I4I  CAN   C  CR16  0  -0.087   5.1098   0.6654  -1.9102
 I4I  CAO   C  CR16  0  -0.202   1.8477  -2.0553   1.5965
 I4I  CAP   C  CR16  0  -0.241   6.2929   0.7263   0.1693
 I4I  CAQ   C  CR16  0  -0.098   2.2768  -3.1605  -0.4553
 I4I  CAR   C  CH2   0  -0.557  -0.1276  -2.9213   0.2605
 I4I  NAS   N  N     0  -0.402   3.5875  -2.9925  -0.3476
 I4I  NAT   N  N     0  -0.423   3.9658   0.9293  -1.3160
 I4I  NAV   N  NH1   0  -0.645  -0.3257  -0.6657  -0.7946
 I4I  OAX   O  O2    0  -0.465  -3.7961   0.1541   0.4281
 I4I  CAY   C  C     0   0.628   2.6158   1.3522   0.6286
 I4I  CBA   C  C     0   0.619  -3.5446  -0.4335  -0.7381
 I4I  CBB   C  C     0   0.576  -2.6810   2.2856   0.6088
 I4I  CBC   C  CR6   0   0.053   1.3455  -2.7106   0.4792
 I4I  CBD   C  CR6   0   0.345   5.0805   1.0023   0.8066
 I4I  CBE   C  CR6   0  -0.037   3.9360   1.0940   0.0039
 I4I  CBF   C  CH1   0  -0.302  -5.0705   2.2122  -0.2973
 I4I  CBH   C  CH1   0  -0.408  -3.2926  -1.9247  -0.5949
 I4I  CBI   C  CH1   0   0.080  -2.0617  -2.3611  -1.4254
 I4I  CBJ   C  CH1   0  -0.088  -0.6279  -2.0830  -0.9250
 I4I  CBL   C  CH1   0  -0.042  -4.0198   1.5545   0.6070
 I4I  OG1   O  O2    0  -0.446  -2.0031   2.0553  -0.5021
 I4I  CG2   C  CH3   0  -0.714  -0.3494   2.4826  -2.1198
 I4I  HN    H  HNH1  0   0.411   1.8190   1.2980  -1.1967
 I4I  HA    H  HCH1  0   0.312   0.2208   1.8650   1.2396
 I4I  HB    H  HCH1  0   0.282  -0.5022   3.4722  -0.2343
 I4I  HAA   H  HCH3  0   0.240  -7.1248   1.9233  -0.8766
 I4I  HAAA  H  HCH3  0   0.238  -6.2535   0.4104  -0.7098
 I4I  HAAB  H  HCH3  0   0.223  -6.7567   1.3009   0.7283
 I4I  HAB   H  HCH3  0   0.226  -5.6549   3.6412   1.2426
 I4I  HABA  H  HCH3  0   0.240  -4.4565   4.2798   0.1144
 I4I  HABB  H  HCH3  0   0.244  -6.1227   4.0891  -0.3958
 I4I  HAD   H  HCH3  0   0.239  -4.3927  -2.3885   1.2069
 I4I  HADA  H  HCH3  0   0.230  -3.1573  -3.5614   0.7889
 I4I  HADB  H  HCH3  0   0.247  -2.6977  -2.0148   1.5041
 I4I  HOAI  H  HOH1  0   0.480   4.1254   1.3236   2.3885
 I4I  HOAJ  H  HOH1  0   0.457  -2.8641  -3.9557  -2.1922
 I4I  HAL   H  HCR6  0   0.282   7.2270   0.3347  -1.7161
 I4I  HAM   H  HCR6  0   0.257   5.1205  -2.2315   0.7944
 I4I  HAN   H  HCR6  0   0.270   5.0916   0.5363  -2.9851
 I4I  HAO   H  HCR6  0   0.264   1.1745  -1.6823   2.3580
 I4I  HAP   H  HCR6  0   0.289   7.2009   0.6455   0.7532
 I4I  HAQ   H  HCR6  0   0.253   1.9372  -3.6933  -1.3399
 I4I  HAR   H  HCH2  0   0.272  -0.3157  -3.9693   0.0233
 I4I  HARA  H  HCH2  0   0.273  -0.6684  -2.7023   1.1761
 I4I  HNAV  H  HNH1  0   0.399   0.1397  -0.2671  -1.5922
 I4I  HBF   H  HCH1  0   0.260  -4.6971   2.2733  -1.3192
 I4I  HBH   H  HCH1  0   0.284  -4.1323  -2.3510  -1.1625
 I4I  HBI   H  HCH1  0   0.234  -2.1368  -1.8301  -2.3825
 I4I  HBJ   H  HCH1  0   0.276  -0.0153  -2.3947  -1.7755
 I4I  HBL   H  HCH1  0   0.282  -4.3919   1.6120   1.6326
 I4I  HG2   H  HCH3  0   0.240  -0.5108   1.5159  -2.5981
 I4I  HG2A  H  HCH3  0   0.276  -1.0065   3.2024  -2.6062
 I4I  HG2B  H  HCH3  0   0.246   0.6711   2.8087  -2.3125
 I4I  HAK   H  HCR6  0   0.266   3.6352  -1.3831   2.5920
 I4I  CAA   C  CH3   0  -0.660  -6.3665   1.4080  -0.2864
 I4I  CAB   C  CH3   0  -0.669  -5.3311   3.6345   0.1995
 I4I  OAE   O  O     0  -0.512   2.5048   1.4671   1.8515
 I4I  OAI   O  OH1   0  -0.624   5.0602   1.1553   2.1279

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
 I4I  C    O     double    1.218  0.020  1.218
 I4I  C    CA    single    1.539  0.020  1.539
 I4I  C    NAV   single    1.341  0.020  1.341
 I4I  N    CA    single    1.438  0.020  1.438
 I4I  N    CAY   single    1.340  0.020  1.340
 I4I  CA   CB    single    1.547  0.020  1.547
 I4I  CB   OG1   single    1.432  0.020  1.432
 I4I  CB   CG2   single    1.515  0.020  1.515
 I4I  CAA  CBF   single    1.525  0.020  1.525
 I4I  CAB  CBF   single    1.529  0.020  1.529
 I4I  CAD  CBH   single    1.522  0.020  1.522
 I4I  OAE  CAY   double    1.233  0.020  1.233
 I4I  OAG  CBA   double    1.203  0.020  1.203
 I4I  OAH  CBB   double    1.202  0.020  1.202
 I4I  OAI  CBD   single    1.330  0.020  1.330
 I4I  OAJ  CBI   single    1.410  0.020  1.410
 I4I  CAK  CAM   aromatic  1.385  0.020  1.385
 I4I  CAK  CAO   aromatic  1.387  0.020  1.387
 I4I  CAL  CAN   aromatic  1.396  0.020  1.396
 I4I  CAL  CAP   aromatic  1.377  0.020  1.377
 I4I  CAM  NAS   aromatic  1.329  0.020  1.329
 I4I  CAN  NAT   aromatic  1.316  0.020  1.316
 I4I  CAO  CBC   aromatic  1.389  0.020  1.389
 I4I  CAP  CBD   aromatic  1.397  0.020  1.397
 I4I  CAQ  NAS   aromatic  1.326  0.020  1.326
 I4I  CAQ  CBC   aromatic  1.394  0.020  1.394
 I4I  CAR  CBC   single    1.504  0.020  1.504
 I4I  CAR  CBJ   single    1.536  0.020  1.536
 I4I  NAT  CBE   aromatic  1.331  0.020  1.331
 I4I  NAV  CBJ   single    1.455  0.020  1.455
 I4I  OAX  CBA   single    1.330  0.020  1.330
 I4I  OAX  CBL   single    1.429  0.020  1.429
 I4I  CAY  CBE   single    1.483  0.020  1.483
 I4I  CBA  CBH   single    1.519  0.020  1.519
 I4I  CBB  CBL   single    1.525  0.020  1.525
 I4I  CBB  OG1   single    1.322  0.020  1.322
 I4I  CBD  CBE   aromatic  1.401  0.020  1.401
 I4I  CBF  CBL   single    1.534  0.020  1.534
 I4I  CBH  CBI   single    1.548  0.020  1.548
 I4I  CBI  CBJ   single    1.544  0.020  1.544
 I4I  N    HN    single    0.860  0.020  1.020
 I4I  CA   HA    single    0.970  0.020  1.090
 I4I  CB   HB    single    0.970  0.020  1.090
 I4I  CAA  HAA   single    0.970  0.020  1.090
 I4I  CAA  HAAA  single    0.970  0.020  1.090
 I4I  CAA  HAAB  single    0.970  0.020  1.090
 I4I  CAB  HAB   single    0.970  0.020  1.090
 I4I  CAB  HABA  single    0.970  0.020  1.090
 I4I  CAB  HABB  single    0.970  0.020  1.090
 I4I  CAD  HAD   single    0.970  0.020  1.090
 I4I  CAD  HADA  single    0.970  0.020  1.090
 I4I  CAD  HADB  single    0.970  0.020  1.090
 I4I  OAI  HOAI  single    0.850  0.020  0.980
 I4I  OAJ  HOAJ  single    0.850  0.020  0.980
 I4I  CAK  HAK   single    0.930  0.020  1.080
 I4I  CAL  HAL   single    0.930  0.020  1.080
 I4I  CAM  HAM   single    0.930  0.020  1.080
 I4I  CAN  HAN   single    0.930  0.020  1.080
 I4I  CAO  HAO   single    0.930  0.020  1.080
 I4I  CAP  HAP   single    0.930  0.020  1.080
 I4I  CAQ  HAQ   single    0.930  0.020  1.080
 I4I  CAR  HAR   single    0.970  0.020  1.090
 I4I  CAR  HARA  single    0.970  0.020  1.090
 I4I  NAV  HNAV  single    0.860  0.020  1.020
 I4I  CBF  HBF   single    0.970  0.020  1.090
 I4I  CBH  HBH   single    0.970  0.020  1.090
 I4I  CBI  HBI   single    0.970  0.020  1.090
 I4I  CBJ  HBJ   single    0.970  0.020  1.090
 I4I  CBL  HBL   single    0.970  0.020  1.090
 I4I  CG2  HG2   single    0.970  0.020  1.090
 I4I  CG2  HG2A  single    0.970  0.020  1.090
 I4I  CG2  HG2B  single    0.970  0.020  1.090

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
 I4I  NAV   C    CA    116.00  3.000
 I4I  NAV   C    O     124.78  3.000
 I4I  CA    C    O     119.22  3.000
 I4I  HN    N    CAY   115.11  3.000
 I4I  HN    N    CA    121.21  3.000
 I4I  CAY   N    CA    122.67  3.000
 I4I  HA    CA   CB    107.70  3.000
 I4I  HA    CA   N     107.17  3.000
 I4I  CB    CA   N     112.26  3.000
 I4I  HA    CA   C     104.83  3.000
 I4I  CB    CA   C     112.05  3.000
 I4I  N     CA   C     112.31  3.000
 I4I  HB    CB   CG2   108.90  3.000
 I4I  HB    CB   OG1   110.36  3.000
 I4I  CG2   CB   OG1   105.91  3.000
 I4I  HB    CB   CA    108.11  3.000
 I4I  CG2   CB   CA    116.21  3.000
 I4I  OG1   CB   CA    107.29  3.000
 I4I  HADB  CAD  HADA  108.47  3.000
 I4I  HADB  CAD  HAD   108.11  3.000
 I4I  HADA  CAD  HAD   107.20  3.000
 I4I  HADB  CAD  CBH   112.68  3.000
 I4I  HADA  CAD  CBH   109.55  3.000
 I4I  HAD   CAD  CBH   110.65  3.000
 I4I  HOAJ  OAJ  CBI   108.52  3.000
 I4I  HAK   CAK  CAO   121.04  3.000
 I4I  HAK   CAK  CAM   120.38  3.000
 I4I  CAO   CAK  CAM   118.58  3.000
 I4I  HAL   CAL  CAP   120.59  3.000
 I4I  HAL   CAL  CAN   120.07  3.000
 I4I  CAP   CAL  CAN   119.34  3.000
 I4I  HAM   CAM  NAS   116.64  3.000
 I4I  HAM   CAM  CAK   120.46  3.000
 I4I  NAS   CAM  CAK   122.90  3.000
 I4I  HAN   CAN  NAT   117.23  3.000
 I4I  HAN   CAN  CAL   120.81  3.000
 I4I  NAT   CAN  CAL   121.95  3.000
 I4I  HAO   CAO  CBC   120.23  3.000
 I4I  HAO   CAO  CAK   120.25  3.000
 I4I  CBC   CAO  CAK   119.52  3.000
 I4I  HAP   CAP  CBD   119.77  3.000
 I4I  HAP   CAP  CAL   121.25  3.000
 I4I  CBD   CAP  CAL   118.98  3.000
 I4I  HAQ   CAQ  CBC   119.67  3.000
 I4I  HAQ   CAQ  NAS   115.92  3.000
 I4I  CBC   CAQ  NAS   124.41  3.000
 I4I  HARA  CAR  HAR   106.93  3.000
 I4I  HARA  CAR  CBJ   112.25  3.000
 I4I  HAR   CAR  CBJ   107.48  3.000
 I4I  HARA  CAR  CBC   109.70  3.000
 I4I  HAR   CAR  CBC   109.58  3.000
 I4I  CBJ   CAR  CBC   110.78  3.000
 I4I  CAQ   NAS  CAM   117.84  3.000
 I4I  CBE   NAT  CAN   119.49  3.000
 I4I  HNAV  NAV  CBJ   114.27  3.000
 I4I  HNAV  NAV  C     117.28  3.000
 I4I  CBJ   NAV  C     127.68  3.000
 I4I  CBL   OAX  CBA   124.91  3.000
 I4I  CBE   CAY  OAE   120.93  3.000
 I4I  CBE   CAY  N     115.38  3.000
 I4I  OAE   CAY  N     123.70  3.000
 I4I  CBH   CBA  OAX   112.49  3.000
 I4I  CBH   CBA  OAG   122.52  3.000
 I4I  OAX   CBA  OAG   124.89  3.000
 I4I  OG1   CBB  CBL   111.45  3.000
 I4I  OG1   CBB  OAH   124.88  3.000
 I4I  CBL   CBB  OAH   123.67  3.000
 I4I  CAR   CBC  CAQ   120.78  3.000
 I4I  CAR   CBC  CAO   122.48  3.000
 I4I  CAQ   CBC  CAO   116.74  3.000
 I4I  CBE   CBD  CAP   117.42  3.000
 I4I  CBE   CBD  OAI   123.31  3.000
 I4I  CAP   CBD  OAI   119.27  3.000
 I4I  CBD   CBE  CAY   119.82  3.000
 I4I  CBD   CBE  NAT   122.82  3.000
 I4I  CAY   CBE  NAT   117.35  3.000
 I4I  HBF   CBF  CBL   110.01  3.000
 I4I  HBF   CBF  CAB   108.12  3.000
 I4I  CBL   CBF  CAB   108.90  3.000
 I4I  HBF   CBF  CAA   109.11  3.000
 I4I  CBL   CBF  CAA   110.58  3.000
 I4I  CAB   CBF  CAA   110.08  3.000
 I4I  HBH   CBH  CBI   102.77  3.000
 I4I  HBH   CBH  CBA   101.85  3.000
 I4I  CBI   CBH  CBA   110.99  3.000
 I4I  HBH   CBH  CAD   106.67  3.000
 I4I  CBI   CBH  CAD   115.95  3.000
 I4I  CBA   CBH  CAD   116.47  3.000
 I4I  HBI   CBI  CBJ   105.03  3.000
 I4I  HBI   CBI  CBH   106.09  3.000
 I4I  CBJ   CBI  CBH   120.92  3.000
 I4I  HBI   CBI  OAJ   109.94  3.000
 I4I  CBJ   CBI  OAJ   104.66  3.000
 I4I  CBH   CBI  OAJ   109.88  3.000
 I4I  HBJ   CBJ  CBI   102.52  3.000
 I4I  HBJ   CBJ  NAV   103.36  3.000
 I4I  CBI   CBJ  NAV   113.42  3.000
 I4I  HBJ   CBJ  CAR   105.20  3.000
 I4I  CBI   CBJ  CAR   117.03  3.000
 I4I  NAV   CBJ  CAR   113.26  3.000
 I4I  HBL   CBL  CBF   107.31  3.000
 I4I  HBL   CBL  CBB   105.82  3.000
 I4I  CBF   CBL  CBB   113.35  3.000
 I4I  HBL   CBL  OAX   102.85  3.000
 I4I  CBF   CBL  OAX   116.96  3.000
 I4I  CBB   CBL  OAX   109.41  3.000
 I4I  CBB   OG1  CB    121.08  3.000
 I4I  HG2B  CG2  HG2A  106.76  3.000
 I4I  HG2B  CG2  HG2   109.07  3.000
 I4I  HG2A  CG2  HG2   107.49  3.000
 I4I  HG2B  CG2  CB    110.81  3.000
 I4I  HG2A  CG2  CB    109.38  3.000
 I4I  HG2   CG2  CB    113.08  3.000
 I4I  HAAB  CAA  HAAA  107.95  3.000
 I4I  HAAB  CAA  HAA   107.50  3.000
 I4I  HAAA  CAA  HAA   107.13  3.000
 I4I  HAAB  CAA  CBF   111.21  3.000
 I4I  HAAA  CAA  CBF   113.07  3.000
 I4I  HAA   CAA  CBF   109.75  3.000
 I4I  HABB  CAB  HABA  107.05  3.000
 I4I  HABB  CAB  HAB   107.68  3.000
 I4I  HABA  CAB  HAB   107.98  3.000
 I4I  HABB  CAB  CBF   109.53  3.000
 I4I  HABA  CAB  CBF   112.86  3.000
 I4I  HAB   CAB  CBF   111.51  3.000
 I4I  HOAI  OAI  CBD   107.27  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
 I4I  CONST_01  CAQ   NAS  CAM  CAK     0.00   0.0  0
 I4I  CONST_02  CAQ   CBC  CAO  CAK     0.00   0.0  0
 I4I  CONST_03  CBE   NAT  CAN  CAL     0.00   0.0  0
 I4I  CONST_04  CBE   CBD  CAP  CAL     0.00   0.0  0
 I4I  CONST_05  CBC   CAO  CAK  CAM     0.00   0.0  0
 I4I  CONST_06  CBC   CAQ  NAS  CAM     0.00   0.0  0
 I4I  CONST_07  CBD   CAP  CAL  CAN     0.00   0.0  0
 I4I  CONST_08  CBD   CBE  NAT  CAN     0.00   0.0  0
 I4I  CONST_09  NAS   CAM  CAK  CAO     0.00   0.0  0
 I4I  CONST_10  NAS   CAQ  CBC  CAO     0.00   0.0  0
 I4I  CONST_11  NAT   CAN  CAL  CAP     0.00   0.0  0
 I4I  CONST_12  NAT   CBE  CBD  CAP     0.00   0.0  0
 I4I  CONST_13  CBJ   NAV  C    CA    180.00   0.0  0
 I4I  CONST_14  CAL   CAP  CBD  OAI   180.00   0.0  0
 I4I  CONST_15  NAT   CBE  CBD  OAI   180.00   0.0  0
 I4I  CONST_16  CAR   CBC  CAO  CAK   180.00   0.0  0
 I4I  CONST_17  CAY   CBE  NAT  CAN   180.00   0.0  0
 I4I  CONST_18  CAY   CBE  CBD  CAP   180.00   0.0  0
 I4I  CONST_19  NAS   CAQ  CBC  CAR   180.00   0.0  0
 I4I  CONST_20  CBJ   NAV  C    O       0.00   0.0  0
 I4I  CONST_21  HAO   CAO  CAK  CAM   180.00   0.0  0
 I4I  CONST_22  HAQ   CAQ  NAS  CAM   180.00   0.0  0
 I4I  CONST_23  HAP   CAP  CAL  CAN   180.00   0.0  0
 I4I  CONST_24  HAM   CAM  CAK  CAO   180.00   0.0  0
 I4I  CONST_25  HAN   CAN  CAL  CAP   180.00   0.0  0
 I4I  CONST_26  HAK   CAK  CAM  NAS   180.00   0.0  0
 I4I  CONST_27  HAL   CAL  CAN  NAT   180.00   0.0  0
 I4I  CONST_28  HNAV  NAV  C    CA      0.00   0.0  0
 I4I  CONST_29  CBE   CAY  N    CA    180.00   0.0  0
 I4I  CONST_30  OAE   CAY  N    CA      0.00   0.0  0
 I4I  CONST_31  HN    N    CAY  CBE     0.00   0.0  0
 I4I  Var_01    CBL   CBB  OG1  CB   -170.12  30.0  1
 I4I  Var_02    CBJ   CAR  CBC  CAO   111.62  30.0  2
 I4I  Var_03    NAT   CBE  CAY  N      -2.54  30.0  2
 I4I  Var_04    HAA   CAA  CBF  CBL   176.07  30.0  3
 I4I  Var_05    HAB   CAB  CBF  CBL   -57.26  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
 I4I  chir_01  CA   C    N    CB   negativ
 I4I  chir_02  CB   OG1  CA   CG2  negativ
 I4I  chir_03  CBH  CAD  CBA  CBI  negativ
 I4I  chir_04  CBI  OAJ  CBH  CBJ  negativ
 I4I  chir_05  CBJ  NAV  CAR  CBI  negativ
 I4I  chir_06  CBL  OAX  CBF  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
 I4I  plan-1  CAK   0.020
 I4I  plan-1  CAM   0.020
 I4I  plan-1  CAO   0.020
 I4I  plan-1  CAQ   0.020
 I4I  plan-1  CAR   0.020
 I4I  plan-1  NAS   0.020
 I4I  plan-1  CBC   0.020
 I4I  plan-1  HAM   0.020
 I4I  plan-1  HAO   0.020
 I4I  plan-1  HAQ   0.020
 I4I  plan-1  HAK   0.020
 I4I  plan-2  OAH   0.020
 I4I  plan-2  CBB   0.020
 I4I  plan-2  CBL   0.020
 I4I  plan-2  OG1   0.020
 I4I  plan-3  CAL   0.020
 I4I  plan-3  CAN   0.020
 I4I  plan-3  CAP   0.020
 I4I  plan-3  NAT   0.020
 I4I  plan-3  CAY   0.020
 I4I  plan-3  CBD   0.020
 I4I  plan-3  CBE   0.020
 I4I  plan-3  HAL   0.020
 I4I  plan-3  HAN   0.020
 I4I  plan-3  HAP   0.020
 I4I  plan-3  OAI   0.020
 I4I  plan-4  C     0.020
 I4I  plan-4  O     0.020
 I4I  plan-4  CA    0.020
 I4I  plan-4  NAV   0.020
 I4I  plan-4  CBJ   0.020
 I4I  plan-4  HNAV  0.020
 I4I  plan-5  N     0.020
 I4I  plan-5  CA    0.020
 I4I  plan-5  CAY   0.020
 I4I  plan-5  CBE   0.020
 I4I  plan-5  HN    0.020
 I4I  plan-5  OAE   0.020
 I4I  plan-6  OAG   0.020
 I4I  plan-6  OAX   0.020
 I4I  plan-6  CBA   0.020
 I4I  plan-6  CBH   0.020

