# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 11:52:36 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=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
 0HL  0HL  4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide  ligand  63  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0HL
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
 0HL  CAN  C  CR16  0  -0.297  -1.1713   0.3854  -0.7664
 0HL  CAS  C  CR66  0   0.163  -2.5538   0.6651  -0.8454
 0HL  CAY  C  CR16  0  -0.429  -3.4991  -0.2009  -0.2697
 0HL  CBC  C  CR6   0   0.402  -4.8460   0.0486  -0.3891
 0HL  OBG  O  O2    0  -0.469  -5.6797  -0.8482   0.1635
 0HL  CBI  C  CH3   0  -0.440  -7.0773  -0.6474   0.0584
 0HL  CBF  C  CR16  0  -0.368  -5.2831   1.2076  -1.0752
 0HL  CBB  C  CR16  0  -0.291  -4.3711   2.0688  -1.6250
 0HL  CAX  C  CR66  0   0.109  -2.9848   1.8256  -1.5361
 0HL  CAT  C  CR16  0  -0.299  -2.0206   2.6807  -2.1190
 0HL  CAO  C  CR16  0  -0.265  -0.6873   2.3941  -2.0417
 0HL  CAG  C  CR6   0  -0.187  -0.2736   1.2315  -1.3522
 0HL  SAC  S  S     0   1.386   1.4497   0.8266  -1.2732
 0HL  OAH  O  OS    0  -0.639   1.5644  -0.5947  -0.9824
 0HL  OAI  O  OS    0  -0.643   2.0563   1.3728  -2.4785
 0HL  N    N  N     0  -0.586   2.0797   1.6058   0.0211
 0HL  CAD  C  CH2   0  -0.402   2.3083   3.0465  -0.0223
 0HL  CAJ  C  CR5   0   0.180   3.7654   3.3668   0.1099
 0HL  CAP  C  CR15  0  -0.195   4.7684   2.8915  -0.7866
 0HL  CAU  C  CR15  0  -0.460   6.0153   3.3108  -0.4468
 0HL  SAV  S  S2    0   0.211   5.9913   4.2838   0.9662
 0HL  CAQ  C  CR15  0  -0.525   4.2911   4.1282   1.1096
 0HL  CA   C  CH1   0  -0.203   2.4331   0.8947   1.2359
 0HL  C    C  C     0   0.566   1.2641   0.1647   1.8886
 0HL  O    O  O     0  -0.473   0.1747   0.6525   2.1282
 0HL  CB   C  CH2   0  -0.478   3.5660  -0.1383   1.1594
 0HL  CAM  C  CH2   0  -0.263   2.9707  -1.4471   1.6975
 0HL  NAK  N  NT    0  -0.462   1.6650  -1.0717   2.2065
 0HL  CAR  C  CH2   0  -0.364   0.8450  -1.9759   2.9754
 0HL  CAW  C  CR5   0   0.194  -0.3555  -2.5107   2.2463
 0HL  CAZ  C  CR15  0  -0.229  -0.3887  -2.8758   0.8733
 0HL  CBA  C  CR15  0  -0.522  -1.5454  -2.7570   2.8654
 0HL  SBE  S  S2    0   0.226  -2.6986  -3.4445   1.8083
 0HL  CBD  C  CR5   0  -0.223  -1.5946  -3.3844   0.4843
 0HL  CBH  C  C     0   0.347  -1.9702  -3.8478  -0.8632
 0HL  NBK  N  N     0  -0.640  -1.0388  -4.2073  -1.6574
 0HL  NBJ  N  NH2   0  -0.827  -3.3179  -3.8973  -1.1026
 0HL  H1   H  HCR6  0   0.296  -0.8532  -0.5121  -0.2540
 0HL  H2   H  HCR6  0   0.251  -3.1562  -1.0706   0.2773
 0HL  H3   H  HCH3  0   0.233  -7.3959   0.2729   0.5536
 0HL  H4   H  HCH3  0   0.233  -7.4099  -0.6251  -0.9822
 0HL  H5   H  HCH3  0   0.263  -7.5458  -1.4924   0.5561
 0HL  H6   H  HCR6  0   0.291  -6.3365   1.4311  -1.1745
 0HL  H7   H  HCR6  0   0.269  -4.7207   2.9533  -2.1425
 0HL  H8   H  HCR6  0   0.267  -2.3508   3.5668  -2.6465
 0HL  H9   H  HCR6  0   0.277   0.0326   3.0432  -2.5204
 0HL  H10  H  HCH2  0   0.285   1.9248   3.4478  -0.9607
 0HL  H11  H  HCH2  0   0.281   1.7362   3.5269   0.7740
 0HL  H12  H  HCR5  0   0.261   4.5600   2.2652  -1.6425
 0HL  H13  H  HCR5  0   0.296   6.9463   3.1029  -0.9511
 0HL  H14  H  HCR5  0   0.297   3.7622   4.6020   1.9231
 0HL  H15  H  HCH1  0   0.317   2.7127   1.6842   1.9377
 0HL  H16  H  HCH2  0   0.266   3.9489  -0.2541   0.1492
 0HL  H17  H  HCH2  0   0.266   4.3995   0.1839   1.7816
 0HL  H18  H  HCH2  0   0.248   2.8723  -2.2074   0.9202
 0HL  H19  H  HCH2  0   0.254   3.5766  -1.8694   2.5001
 0HL  H20  H  HCH2  0   0.279   1.4822  -2.8065   3.2857
 0HL  H21  H  HCH2  0   0.273   0.5182  -1.4803   3.8922
 0HL  H22  H  HCR5  0   0.280   0.4348  -2.7488   0.1846
 0HL  H23  H  HCR5  0   0.299  -1.7971  -2.5781   3.9003
 0HL  H24  H  H     0   0.329  -1.4091  -4.4585  -2.5701
 0HL  H25  H  HNH2  0   0.383  -3.9156  -3.2141  -0.6644
 0HL  H26  H  HNH2  0   0.397  -3.6060  -4.1210  -2.0425

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
 0HL  CAQ  SAV  aromatic  1.713  0.020  1.713
 0HL  CAQ  CAJ  aromatic  1.362  0.020  1.362
 0HL  SAV  CAU  aromatic  1.716  0.020  1.716
 0HL  CAD  CAJ  single    1.498  0.020  1.498
 0HL  CAD  N    single    1.459  0.020  1.459
 0HL  CAJ  CAP  aromatic  1.427  0.020  1.427
 0HL  OAI  SAC  double    1.456  0.020  1.456
 0HL  CB   CA   single    1.535  0.020  1.535
 0HL  CB   CAM  single    1.535  0.020  1.535
 0HL  N    CA   single    1.451  0.020  1.451
 0HL  N    SAC  single    1.637  0.020  1.637
 0HL  CAP  CAU  aromatic  1.359  0.020  1.359
 0HL  CA   C    single    1.525  0.020  1.525
 0HL  SAC  CAG  single    1.772  0.020  1.772
 0HL  SAC  OAH  double    1.455  0.020  1.455
 0HL  CAM  NAK  single    1.451  0.020  1.451
 0HL  CAO  CAG  aromatic  1.414  0.020  1.414
 0HL  CAO  CAT  aromatic  1.366  0.020  1.366
 0HL  CAG  CAN  aromatic  1.366  0.020  1.366
 0HL  CAT  CAX  aromatic  1.414  0.020  1.414
 0HL  CAN  CAS  aromatic  1.413  0.020  1.413
 0HL  C    NAK  single    1.338  0.020  1.338
 0HL  C    O    double    1.217  0.020  1.217
 0HL  NAK  CAR  single    1.443  0.020  1.443
 0HL  CAX  CAS  aromatic  1.418  0.020  1.418
 0HL  CAX  CBB  aromatic  1.410  0.020  1.410
 0HL  CAS  CAY  aromatic  1.405  0.020  1.405
 0HL  CBB  CBF  aromatic  1.370  0.020  1.370
 0HL  CAY  CBC  aromatic  1.375  0.020  1.375
 0HL  CAR  CAW  single    1.503  0.020  1.503
 0HL  CBF  CBC  aromatic  1.416  0.020  1.416
 0HL  CBA  CAW  aromatic  1.364  0.020  1.364
 0HL  CBA  SBE  aromatic  1.709  0.020  1.709
 0HL  CBC  OBG  single    1.343  0.020  1.343
 0HL  CAW  CAZ  aromatic  1.421  0.020  1.421
 0HL  SBE  CBD  aromatic  1.725  0.020  1.725
 0HL  OBG  CBI  single    1.416  0.020  1.416
 0HL  CAZ  CBD  aromatic  1.365  0.020  1.365
 0HL  CBD  CBH  single    1.474  0.020  1.474
 0HL  CBH  NBK  double    1.276  0.020  1.276
 0HL  CBH  NBJ  single    1.370  0.020  1.370
 0HL  CAN  H1   single    0.930  0.020  1.080
 0HL  CAY  H2   single    0.930  0.020  1.080
 0HL  CBI  H3   single    0.970  0.020  1.090
 0HL  CBI  H4   single    0.970  0.020  1.090
 0HL  CBI  H5   single    0.970  0.020  1.090
 0HL  CBF  H6   single    0.930  0.020  1.080
 0HL  CBB  H7   single    0.930  0.020  1.080
 0HL  CAT  H8   single    0.930  0.020  1.080
 0HL  CAO  H9   single    0.930  0.020  1.080
 0HL  CAD  H10  single    0.970  0.020  1.090
 0HL  CAD  H11  single    0.970  0.020  1.090
 0HL  CAP  H12  single    0.930  0.020  1.080
 0HL  CAU  H13  single    0.930  0.020  1.080
 0HL  CAQ  H14  single    0.930  0.020  1.080
 0HL  CA   H15  single    0.970  0.020  1.090
 0HL  CB   H16  single    0.970  0.020  1.090
 0HL  CB   H17  single    0.970  0.020  1.090
 0HL  CAM  H18  single    0.970  0.020  1.090
 0HL  CAM  H19  single    0.970  0.020  1.090
 0HL  CAR  H20  single    0.970  0.020  1.090
 0HL  CAR  H21  single    0.970  0.020  1.090
 0HL  CAZ  H22  single    0.930  0.020  1.080
 0HL  CBA  H23  single    0.930  0.020  1.080
 0HL  NBK  H24  single    0.890  0.020  1.040
 0HL  NBJ  H25  single    0.890  0.020  1.040
 0HL  NBJ  H26  single    0.890  0.020  1.040

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
 0HL  H1   CAN  CAG  121.61  3.000
 0HL  H1   CAN  CAS  118.60  3.000
 0HL  CAG  CAN  CAS  119.78  3.000
 0HL  CAX  CAS  CAY  119.97  3.000
 0HL  CAY  CAS  CAN  120.89  3.000
 0HL  CAX  CAS  CAN  119.13  3.000
 0HL  H2   CAY  CBC  119.98  3.000
 0HL  H2   CAY  CAS  119.25  3.000
 0HL  CBC  CAY  CAS  120.77  3.000
 0HL  CBF  CBC  OBG  123.65  3.000
 0HL  OBG  CBC  CAY  116.81  3.000
 0HL  CBF  CBC  CAY  119.53  3.000
 0HL  CBI  OBG  CBC  119.17  3.000
 0HL  H5   CBI  H4   108.71  3.000
 0HL  H5   CBI  H3   108.76  3.000
 0HL  H4   CBI  H3   109.01  3.000
 0HL  H5   CBI  OBG  106.33  3.000
 0HL  H4   CBI  OBG  111.97  3.000
 0HL  H3   CBI  OBG  111.94  3.000
 0HL  H6   CBF  CBB  118.80  3.000
 0HL  H6   CBF  CBC  120.95  3.000
 0HL  CBB  CBF  CBC  120.24  3.000
 0HL  H7   CBB  CAX  119.23  3.000
 0HL  H7   CBB  CBF  119.38  3.000
 0HL  CAX  CBB  CBF  121.39  3.000
 0HL  CAT  CAX  CBB  122.68  3.000
 0HL  CBB  CAX  CAS  118.08  3.000
 0HL  CAT  CAX  CAS  119.23  3.000
 0HL  H8   CAT  CAO  119.79  3.000
 0HL  H8   CAT  CAX  119.18  3.000
 0HL  CAO  CAT  CAX  121.02  3.000
 0HL  H9   CAO  CAG  120.99  3.000
 0HL  H9   CAO  CAT  119.93  3.000
 0HL  CAG  CAO  CAT  119.06  3.000
 0HL  SAC  CAG  CAO  119.62  3.000
 0HL  CAO  CAG  CAN  121.76  3.000
 0HL  SAC  CAG  CAN  118.59  3.000
 0HL  N    SAC  OAI  108.40  3.000
 0HL  N    SAC  OAH  106.06  3.000
 0HL  OAI  SAC  OAH  119.94  3.000
 0HL  OAH  SAC  CAG  107.98  3.000
 0HL  N    SAC  CAG  107.50  3.000
 0HL  OAI  SAC  CAG  106.41  3.000
 0HL  CA   N    CAD  118.06  3.000
 0HL  CA   N    SAC  121.49  3.000
 0HL  CAD  N    SAC  120.45  3.000
 0HL  H11  CAD  H10  106.35  3.000
 0HL  H11  CAD  CAJ  110.56  3.000
 0HL  H10  CAD  CAJ  109.84  3.000
 0HL  H11  CAD  N    109.31  3.000
 0HL  H10  CAD  N    109.50  3.000
 0HL  CAJ  CAD  N    111.16  3.000
 0HL  CAQ  CAJ  CAP  112.09  3.000
 0HL  CAP  CAJ  CAD  123.87  3.000
 0HL  CAQ  CAJ  CAD  124.04  3.000
 0HL  H12  CAP  CAU  123.63  3.000
 0HL  H12  CAP  CAJ  123.71  3.000
 0HL  CAU  CAP  CAJ  112.66  3.000
 0HL  H13  CAU  SAV  120.41  3.000
 0HL  H13  CAU  CAP  127.99  3.000
 0HL  SAV  CAU  CAP  111.60  3.000
 0HL  CAQ  SAV  CAU   91.79  3.000
 0HL  H14  CAQ  SAV  120.61  3.000
 0HL  H14  CAQ  CAJ  127.53  3.000
 0HL  SAV  CAQ  CAJ  111.86  3.000
 0HL  H15  CA   CB   109.23  3.000
 0HL  H15  CA   C    105.49  3.000
 0HL  CB   CA   C    105.36  3.000
 0HL  H15  CA   N    104.24  3.000
 0HL  C    CA   N    113.96  3.000
 0HL  CB   CA   N    117.89  3.000
 0HL  NAK  C    O    126.27  3.000
 0HL  O    C    CA   125.34  3.000
 0HL  NAK  C    CA   108.32  3.000
 0HL  H17  CB   H16  107.04  3.000
 0HL  H17  CB   CAM  110.41  3.000
 0HL  H16  CB   CAM  111.82  3.000
 0HL  H17  CB   CA   109.71  3.000
 0HL  H16  CB   CA   112.22  3.000
 0HL  CAM  CB   CA   105.67  3.000
 0HL  H19  CAM  H18  107.72  3.000
 0HL  H19  CAM  NAK  110.00  3.000
 0HL  H18  CAM  NAK  110.42  3.000
 0HL  H19  CAM  CB   111.88  3.000
 0HL  H18  CAM  CB   112.28  3.000
 0HL  NAK  CAM  CB   104.56  3.000
 0HL  CAR  NAK  CAM  122.44  3.000
 0HL  CAR  NAK  C    122.38  3.000
 0HL  CAM  NAK  C    115.17  3.000
 0HL  H21  CAR  H20  106.34  3.000
 0HL  H21  CAR  CAW  109.25  3.000
 0HL  H20  CAR  CAW  109.47  3.000
 0HL  H21  CAR  NAK  109.45  3.000
 0HL  H20  CAR  NAK  107.25  3.000
 0HL  CAW  CAR  NAK  114.74  3.000
 0HL  CBA  CAW  CAZ  111.83  3.000
 0HL  CAZ  CAW  CAR  125.37  3.000
 0HL  CBA  CAW  CAR  122.75  3.000
 0HL  H22  CAZ  CBD  122.35  3.000
 0HL  H22  CAZ  CAW  124.57  3.000
 0HL  CBD  CAZ  CAW  113.06  3.000
 0HL  H23  CBA  SBE  120.14  3.000
 0HL  H23  CBA  CAW  127.48  3.000
 0HL  SBE  CBA  CAW  112.37  3.000
 0HL  CBD  SBE  CBA   91.66  3.000
 0HL  CBH  CBD  SBE  121.86  3.000
 0HL  CBH  CBD  CAZ  127.07  3.000
 0HL  SBE  CBD  CAZ  111.07  3.000
 0HL  NBJ  CBH  NBK  126.83  3.000
 0HL  NBJ  CBH  CBD  114.96  3.000
 0HL  NBK  CBH  CBD  118.15  3.000
 0HL  H24  NBK  CBH  111.26  3.000
 0HL  H26  NBJ  H25  112.73  3.000
 0HL  H26  NBJ  CBH  116.88  3.000
 0HL  H25  NBJ  CBH  118.88  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
 0HL  CONST_01  CAT  CAO  CAG  CAN     0.00   0.0  0
 0HL  CONST_02  CAT  CAX  CAS  CAN     0.00   0.0  0
 0HL  CONST_03  CBB  CAX  CAS  CAN   180.00   0.0  0
 0HL  CONST_04  CBC  CAY  CAS  CAN   180.00   0.0  0
 0HL  CONST_05  CAO  CAG  CAN  CAS     0.00   0.0  0
 0HL  CONST_06  CAO  CAT  CAX  CAS     0.00   0.0  0
 0HL  CONST_07  CBF  CBB  CAX  CAS     0.00   0.0  0
 0HL  CONST_08  CBF  CBC  CAY  CAS     0.00   0.0  0
 0HL  CONST_09  CAG  CAN  CAS  CAY   180.00   0.0  0
 0HL  CONST_10  CAT  CAX  CAS  CAY   180.00   0.0  0
 0HL  CONST_11  CBB  CAX  CAS  CAY     0.00   0.0  0
 0HL  CONST_12  CBB  CBF  CBC  CAY     0.00   0.0  0
 0HL  CONST_13  CAX  CAS  CAY  CBC     0.00   0.0  0
 0HL  CONST_14  CAX  CBB  CBF  CBC     0.00   0.0  0
 0HL  CONST_15  CAT  CAX  CBB  CBF   180.00   0.0  0
 0HL  CONST_16  CAO  CAT  CAX  CBB   180.00   0.0  0
 0HL  CONST_17  CAG  CAO  CAT  CAX     0.00   0.0  0
 0HL  CONST_18  CAG  CAN  CAS  CAX     0.00   0.0  0
 0HL  CONST_19  CAU  SAV  CAQ  CAJ     0.00   0.0  0
 0HL  CONST_20  SAV  CAU  CAP  CAJ     0.00   0.0  0
 0HL  CONST_21  SAV  CAQ  CAJ  CAP     0.00   0.0  0
 0HL  CONST_22  CAQ  SAV  CAU  CAP     0.00   0.0  0
 0HL  CONST_23  CAQ  CAJ  CAP  CAU     0.00   0.0  0
 0HL  CONST_24  CBD  SBE  CBA  CAW     0.00   0.0  0
 0HL  CONST_25  SBE  CBD  CAZ  CAW     0.00   0.0  0
 0HL  CONST_26  SBE  CBA  CAW  CAZ     0.00   0.0  0
 0HL  CONST_27  CBA  SBE  CBD  CAZ     0.00   0.0  0
 0HL  CONST_28  CBD  CAZ  CAW  CBA     0.00   0.0  0
 0HL  CONST_29  CAM  NAK  C    CA      0.00   0.0  0
 0HL  CONST_30  SAC  CAG  CAN  CAS   180.00   0.0  0
 0HL  CONST_31  OBG  CBC  CAY  CAS   180.00   0.0  0
 0HL  CONST_32  CBB  CBF  CBC  OBG   180.00   0.0  0
 0HL  CONST_33  SAC  CAG  CAO  CAT   180.00   0.0  0
 0HL  CONST_34  SAV  CAQ  CAJ  CAD   180.00   0.0  0
 0HL  CONST_35  CAU  CAP  CAJ  CAD   180.00   0.0  0
 0HL  CONST_36  SBE  CBA  CAW  CAR   180.00   0.0  0
 0HL  CONST_37  CBD  CAZ  CAW  CAR   180.00   0.0  0
 0HL  CONST_38  CBH  CBD  CAZ  CAW   180.00   0.0  0
 0HL  CONST_39  CBH  CBD  SBE  CBA   180.00   0.0  0
 0HL  CONST_40  CAR  NAK  C    CA    180.00   0.0  0
 0HL  CONST_41  CAM  NAK  C    O     180.00   0.0  0
 0HL  CONST_42  H9   CAO  CAG  CAN   180.00   0.0  0
 0HL  CONST_43  H2   CAY  CAS  CAN     0.00   0.0  0
 0HL  CONST_44  H8   CAT  CAX  CAS   180.00   0.0  0
 0HL  CONST_45  H7   CBB  CAX  CAS   180.00   0.0  0
 0HL  CONST_46  H1   CAN  CAS  CAY     0.00   0.0  0
 0HL  CONST_47  H6   CBF  CBC  CAY   180.00   0.0  0
 0HL  CONST_48  H13  CAU  CAP  CAJ   180.00   0.0  0
 0HL  CONST_49  H14  CAQ  CAJ  CAP   180.00   0.0  0
 0HL  CONST_50  H12  CAP  CAU  SAV   180.00   0.0  0
 0HL  CONST_51  H23  CBA  CAW  CAZ   180.00   0.0  0
 0HL  CONST_52  H22  CAZ  CAW  CBA   180.00   0.0  0
 0HL  CONST_53  CAR  NAK  C    O       0.00   0.0  0
 0HL  CONST_54  H24  NBK  CBH  CBD   180.00   0.0  0
 0HL  CONST_56  H26  NBJ  CBH  CBD   180.00   0.0  0
 0HL  Var_01    NAK  CAM  CB   CA     -7.63  30.0  1
 0HL  Var_02    CB   CAM  NAK  C      10.33  30.0  1
 0HL  Var_03    CAW  CAR  NAK  C      70.99  30.0  3
 0HL  Var_04    CBA  CAW  CAR  NAK  -144.87  30.0  2
 0HL  Var_05    OAI  SAC  CAG  CAN   149.58  30.0  1
 0HL  Var_06    CBF  CBC  OBG  CBI     0.42  30.0  2
 0HL  Var_07    CA   N    SAC  CAG   106.35  30.0  2
 0HL  Var_08    CAQ  CAJ  CAD  N    -120.18  30.0  2
 0HL  Var_09    NBK  CBH  CBD  CAZ    23.15  30.0  2
 0HL  Var_10    H3   CBI  OBG  CBC   -62.25  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
 0HL  chir_01  CA  CB  N  C  negativ

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
 0HL  plan-1  CAD  0.020
 0HL  plan-1  CAJ  0.020
 0HL  plan-1  CAP  0.020
 0HL  plan-1  CAU  0.020
 0HL  plan-1  SAV  0.020
 0HL  plan-1  CAQ  0.020
 0HL  plan-1  H12  0.020
 0HL  plan-1  H13  0.020
 0HL  plan-1  H14  0.020
 0HL  plan-2  CAR  0.020
 0HL  plan-2  CAW  0.020
 0HL  plan-2  CAZ  0.020
 0HL  plan-2  CBA  0.020
 0HL  plan-2  SBE  0.020
 0HL  plan-2  CBD  0.020
 0HL  plan-2  CBH  0.020
 0HL  plan-2  H22  0.020
 0HL  plan-2  H23  0.020
 0HL  plan-3  CAN  0.020
 0HL  plan-3  CAS  0.020
 0HL  plan-3  CAY  0.020
 0HL  plan-3  CBC  0.020
 0HL  plan-3  OBG  0.020
 0HL  plan-3  CBF  0.020
 0HL  plan-3  CBB  0.020
 0HL  plan-3  CAX  0.020
 0HL  plan-3  CAT  0.020
 0HL  plan-3  CAO  0.020
 0HL  plan-3  CAG  0.020
 0HL  plan-3  SAC  0.020
 0HL  plan-3  H1   0.020
 0HL  plan-3  H2   0.020
 0HL  plan-3  H6   0.020
 0HL  plan-3  H7   0.020
 0HL  plan-3  H8   0.020
 0HL  plan-3  H9   0.020
 0HL  plan-4  CA   0.020
 0HL  plan-4  C    0.020
 0HL  plan-4  O    0.020
 0HL  plan-4  CAM  0.020
 0HL  plan-4  NAK  0.020
 0HL  plan-4  CAR  0.020
 0HL  plan-5  CBD  0.020
 0HL  plan-5  CBH  0.020
 0HL  plan-5  NBK  0.020
 0HL  plan-5  NBJ  0.020
 0HL  plan-5  H24  0.020
 0HL  plan-5  H25  0.020
 0HL  plan-5  H26  0.020

