# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 23:50:51 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=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
 3D0  3D0  N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide  ligand  88  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3D0
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
 3D0  CBM  C  CR16  0  -0.308  -4.2810   1.5401  -1.3419
 3D0  CBN  C  CR16  0  -0.237  -4.5277   2.7076  -0.6336
 3D0  CBO  C  CR16  0  -0.265  -5.3120   2.6716   0.5126
 3D0  CBP  C  CR16  0  -0.234  -5.8380   1.4634   0.9465
 3D0  CBQ  C  CR16  0  -0.322  -5.5832   0.2970   0.2358
 3D0  CBL  C  CR6   0   0.157  -4.8077   0.3214  -0.9192
 3D0  CBK  C  CH2   0  -0.540  -4.5242  -0.9436  -1.6811
 3D0  CBG  C  CH1   0  -0.203  -3.0605  -1.3910  -1.5250
 3D0  CBH  C  C     0   0.521  -2.8505  -2.7124  -2.2651
 3D0  OBJ  O  O     0  -0.479  -2.9777  -3.7856  -1.6990
 3D0  NBI  N  NH2   0  -0.798  -2.5740  -2.5812  -3.5676
 3D0  NBE  N  NH1   0  -0.622  -2.7178  -1.5201  -0.1360
 3D0  CBD  C  C     0   0.561  -1.5779  -1.0454   0.3926
 3D0  OBF  O  O     0  -0.478  -0.6938  -0.5355  -0.2804
 3D0  CAZ  C  CH1   0  -0.275  -1.4872  -1.1501   1.9170
 3D0  CBA  C  CH1   0   0.059  -2.5376  -0.2440   2.6006
 3D0  CBB  C  CH3   0  -0.702  -2.4127   1.2184   2.1923
 3D0  OBC  O  OH1   0  -0.672  -2.4228  -0.4052   3.9953
 3D0  NAY  N  NH1   0  -0.621  -0.1859  -0.8046   2.4350
 3D0  CAX  C  CH2   0  -0.260   0.8603  -1.7800   2.1699
 3D0  CAG  C  CH1   0  -0.163   2.2336  -1.1165   2.2512
 3D0  NAF  N  NH1   0  -0.647   2.2789  -0.0197   1.3024
 3D0  C    C  C     0   0.563   2.8915   1.1585   1.5263
 3D0  O    O  O     0  -0.471   3.5636   1.3859   2.5160
 3D0  CA   C  CH1   0  -0.211   2.6609   2.1963   0.4184
 3D0  N    N  NH1   0  -0.631   3.4786   3.3627   0.6235
 3D0  CAB  C  C     0   0.531   3.3087   4.2759   1.5968
 3D0  OAQ  O  O     0  -0.501   2.3735   4.2632   2.3833
 3D0  CAA  C  CH3   0  -0.777   4.3703   5.3493   1.6478
 3D0  CB   C  CH2   0  -0.460   1.1655   2.4892   0.2183
 3D0  CG   C  CH2   0  -0.418   0.8903   3.5260  -0.8608
 3D0  CD   C  CH2   0  -0.421  -0.5977   3.6327  -1.1741
 3D0  CE   C  CH2   0  -0.274  -0.8848   4.6263  -2.2892
 3D0  NZ   N  NH2   0  -0.792  -2.3057   4.6722  -2.6059
 3D0  CAH  C  CH2   0  -0.131   3.3663  -2.1031   2.0238
 3D0  OAI  O  O2    0  -0.485   3.2594  -2.6175   0.7213
 3D0  CAJ  C  CH2   0  -0.172   4.3215  -3.4569   0.3560
 3D0  CAK  C  CR6   0  -0.033   4.2450  -3.7255  -1.1175
 3D0  CAL  C  CR16  0  -0.175   3.9014  -2.7287  -2.0248
 3D0  CAM  C  CR16  0  -0.318   3.8843  -3.0278  -3.3769
 3D0  CAN  C  CR16  0  -0.070   4.2129  -4.3151  -3.7779
 3D0  NAO  N  N     0  -0.400   4.5369  -5.2782  -2.9245
 3D0  CAP  C  CR16  0  -0.103   4.5451  -4.9818  -1.6302
 3D0  H1   H  HCR6  0   0.238  -3.6707   1.5771  -2.2383
 3D0  H2   H  HCR6  0   0.252  -4.0965   3.6402  -0.9771
 3D0  H3   H  HCR6  0   0.251  -5.5068   3.5809   1.0666
 3D0  H4   H  HCR6  0   0.251  -6.4479   1.4254   1.8400
 3D0  H5   H  HCR6  0   0.248  -5.9973  -0.6429   0.5822
 3D0  H6   H  HCH2  0   0.268  -5.1855  -1.7431  -1.3361
 3D0  H7   H  HCH2  0   0.275  -4.7292  -0.8022  -2.7447
 3D0  H8   H  HCH1  0   0.285  -2.4124  -0.6248  -1.9536
 3D0  H9   H  HNH2  0   0.411  -2.4273  -1.6824  -3.9944
 3D0  H10  H  HNH2  0   0.406  -2.4626  -3.3930  -4.1532
 3D0  H11  H  HNH1  0   0.402  -3.3685  -1.9999   0.4666
 3D0  H12  H  HCH1  0   0.284  -1.7136  -2.1835   2.2056
 3D0  H13  H  HCH1  0   0.229  -3.5364  -0.5944   2.3250
 3D0  H14  H  HCH3  0   0.249  -2.5878   1.3624   1.1254
 3D0  H15  H  HCH3  0   0.241  -3.1584   1.8137   2.7187
 3D0  H16  H  HCH3  0   0.218  -1.4301   1.6285   2.4377
 3D0  H17  H  HOH1  0   0.436  -1.4722  -0.3794   4.1774
 3D0  H18  H  HNH1  0   0.358   0.0919   0.0839   2.0341
 3D0  H20  H  HCH2  0   0.244   0.8155  -2.5777   2.9162
 3D0  H21  H  HCH2  0   0.218   0.7501  -2.2593   1.1898
 3D0  H22  H  HCH1  0   0.270   2.3640  -0.6999   3.2527
 3D0  H23  H  HNH1  0   0.399   1.8128  -0.1634   0.4187
 3D0  H24  H  HCH1  0   0.287   3.0219   1.7515  -0.5143
 3D0  H25  H  HNH1  0   0.403   4.3003   3.4383   0.0490
 3D0  H26  H  HCH3  0   0.262   3.8970   6.3299   1.6763
 3D0  H27  H  HCH3  0   0.266   4.9464   5.2403   2.5674
 3D0  H28  H  HCH3  0   0.247   5.0615   5.3216   0.8076
 3D0  H29  H  HCH2  0   0.249   0.6763   1.5602  -0.0781
 3D0  H30  H  HCH2  0   0.239   0.7038   2.7914   1.1593
 3D0  H31  H  HCH2  0   0.223   1.2709   4.5049  -0.5572
 3D0  H32  H  HCH2  0   0.212   1.4331   3.2535  -1.7727
 3D0  H33  H  HCH2  0   0.213  -0.9814   2.6452  -1.4553
 3D0  H34  H  HCH2  0   0.214  -1.1487   3.9264  -0.2755
 3D0  H35  H  HCH2  0   0.213  -0.5745   5.6246  -1.9680
 3D0  H36  H  HCH2  0   0.187  -0.2571   4.3750  -3.1568
 3D0  H37  H  HNH2  0   0.348  -2.4723   5.3673  -3.3230
 3D0  H38  H  HNH2  0   0.341  -2.5817   3.7892  -3.0175
 3D0  H40  H  HCH2  0   0.223   4.3268  -1.5891   2.1621
 3D0  H41  H  HCH2  0   0.213   3.3141  -2.9018   2.7768
 3D0  H42  H  HCH2  0   0.225   5.2856  -2.9827   0.5900
 3D0  H43  H  HCH2  0   0.225   4.2972  -4.4023   0.9151
 3D0  H44  H  HCR6  0   0.264   3.6476  -1.7338  -1.6818
 3D0  H45  H  HCR6  0   0.271   3.6229  -2.2785  -4.1117
 3D0  H46  H  HCR6  0   0.264   4.2105  -4.5776  -4.8300
 3D0  H47  H  HCR6  0   0.259   4.8034  -5.7911  -0.9533

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
 3D0  CBN  CBO  aromatic  1.389  0.020  1.389
 3D0  CBN  CBM  aromatic  1.388  0.020  1.388
 3D0  CBO  CBP  aromatic  1.387  0.020  1.387
 3D0  CBM  CBL  aromatic  1.393  0.020  1.393
 3D0  CBP  CBQ  aromatic  1.389  0.020  1.389
 3D0  CBL  CBQ  aromatic  1.391  0.020  1.391
 3D0  CBL  CBK  single    1.504  0.020  1.504
 3D0  CBK  CBG  single    1.539  0.020  1.539
 3D0  NZ   CE   single    1.456  0.020  1.456
 3D0  NBI  CBH  single    1.338  0.020  1.338
 3D0  CE   CD   single    1.521  0.020  1.521
 3D0  CBG  NBE  single    1.436  0.020  1.436
 3D0  CBG  CBH  single    1.529  0.020  1.529
 3D0  CD   CG   single    1.524  0.020  1.524
 3D0  NBE  CBD  single    1.343  0.020  1.343
 3D0  CBH  OBJ  double    1.220  0.020  1.220
 3D0  CG   CB   single    1.521  0.020  1.521
 3D0  CBD  CAZ  single    1.531  0.020  1.531
 3D0  CBD  OBF  double    1.222  0.020  1.222
 3D0  CB   CA   single    1.537  0.020  1.537
 3D0  CAZ  CBA  single    1.547  0.020  1.547
 3D0  CAZ  NAY  single    1.443  0.020  1.443
 3D0  CBA  CBB  single    1.523  0.020  1.523
 3D0  CBA  OBC  single    1.409  0.020  1.409
 3D0  CAX  NAY  single    1.455  0.020  1.455
 3D0  CAX  CAG  single    1.527  0.020  1.527
 3D0  CA   C    single    1.535  0.020  1.535
 3D0  CA   N    single    1.439  0.020  1.439
 3D0  C    NAF  single    1.347  0.020  1.347
 3D0  C    O    double    1.218  0.020  1.218
 3D0  NAF  CAG  single    1.451  0.020  1.451
 3D0  CAG  CAH  single    1.519  0.020  1.519
 3D0  N    CAB  single    1.345  0.020  1.345
 3D0  CAH  OAI  single    1.404  0.020  1.404
 3D0  CAB  OAQ  double    1.222  0.020  1.222
 3D0  CAB  CAA  single    1.511  0.020  1.511
 3D0  OAI  CAJ  single    1.402  0.020  1.402
 3D0  CAJ  CAK  single    1.500  0.020  1.500
 3D0  CAP  CAK  aromatic  1.390  0.020  1.390
 3D0  CAP  NAO  aromatic  1.328  0.020  1.328
 3D0  CAK  CAL  aromatic  1.391  0.020  1.391
 3D0  NAO  CAN  aromatic  1.327  0.020  1.327
 3D0  CAL  CAM  aromatic  1.385  0.020  1.385
 3D0  CAN  CAM  aromatic  1.388  0.020  1.388
 3D0  CBM  H1   single    0.930  0.020  1.080
 3D0  CBN  H2   single    0.930  0.020  1.080
 3D0  CBO  H3   single    0.930  0.020  1.080
 3D0  CBP  H4   single    0.930  0.020  1.080
 3D0  CBQ  H5   single    0.930  0.020  1.080
 3D0  CBK  H6   single    0.970  0.020  1.090
 3D0  CBK  H7   single    0.970  0.020  1.090
 3D0  CBG  H8   single    0.970  0.020  1.090
 3D0  NBI  H9   single    0.860  0.020  1.020
 3D0  NBI  H10  single    0.860  0.020  1.020
 3D0  NBE  H11  single    0.860  0.020  1.020
 3D0  CAZ  H12  single    0.970  0.020  1.090
 3D0  CBA  H13  single    0.970  0.020  1.090
 3D0  CBB  H14  single    0.970  0.020  1.090
 3D0  CBB  H15  single    0.970  0.020  1.090
 3D0  CBB  H16  single    0.970  0.020  1.090
 3D0  OBC  H17  single    0.850  0.020  0.980
 3D0  NAY  H18  single    0.890  0.020  1.040
 3D0  CAX  H20  single    0.970  0.020  1.090
 3D0  CAX  H21  single    0.970  0.020  1.090
 3D0  CAG  H22  single    0.970  0.020  1.090
 3D0  NAF  H23  single    0.860  0.020  1.020
 3D0  CA   H24  single    0.970  0.020  1.090
 3D0  N    H25  single    0.860  0.020  1.020
 3D0  CAA  H26  single    0.970  0.020  1.090
 3D0  CAA  H27  single    0.970  0.020  1.090
 3D0  CAA  H28  single    0.970  0.020  1.090
 3D0  CB   H29  single    0.970  0.020  1.090
 3D0  CB   H30  single    0.970  0.020  1.090
 3D0  CG   H31  single    0.970  0.020  1.090
 3D0  CG   H32  single    0.970  0.020  1.090
 3D0  CD   H33  single    0.970  0.020  1.090
 3D0  CD   H34  single    0.970  0.020  1.090
 3D0  CE   H35  single    0.970  0.020  1.090
 3D0  CE   H36  single    0.970  0.020  1.090
 3D0  NZ   H37  single    0.890  0.020  1.040
 3D0  NZ   H38  single    0.890  0.020  1.040
 3D0  CAH  H40  single    0.970  0.020  1.090
 3D0  CAH  H41  single    0.970  0.020  1.090
 3D0  CAJ  H42  single    0.970  0.020  1.090
 3D0  CAJ  H43  single    0.970  0.020  1.090
 3D0  CAL  H44  single    0.930  0.020  1.080
 3D0  CAM  H45  single    0.930  0.020  1.080
 3D0  CAN  H46  single    0.930  0.020  1.080
 3D0  CAP  H47  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
 3D0  H1   CBM  CBL  119.54  3.000
 3D0  H1   CBM  CBN  119.54  3.000
 3D0  CBL  CBM  CBN  120.92  3.000
 3D0  H2   CBN  CBO  120.57  3.000
 3D0  H2   CBN  CBM  119.45  3.000
 3D0  CBO  CBN  CBM  119.98  3.000
 3D0  H3   CBO  CBP  120.22  3.000
 3D0  H3   CBO  CBN  120.13  3.000
 3D0  CBP  CBO  CBN  119.64  3.000
 3D0  H4   CBP  CBQ  119.74  3.000
 3D0  H4   CBP  CBO  120.15  3.000
 3D0  CBQ  CBP  CBO  120.11  3.000
 3D0  H5   CBQ  CBL  119.57  3.000
 3D0  H5   CBQ  CBP  119.63  3.000
 3D0  CBL  CBQ  CBP  120.80  3.000
 3D0  CBK  CBL  CBQ  120.73  3.000
 3D0  CBK  CBL  CBM  120.72  3.000
 3D0  CBQ  CBL  CBM  118.54  3.000
 3D0  H7   CBK  H6   106.76  3.000
 3D0  H7   CBK  CBG  108.36  3.000
 3D0  H6   CBK  CBG  109.31  3.000
 3D0  H7   CBK  CBL  110.44  3.000
 3D0  H6   CBK  CBL  109.95  3.000
 3D0  CBG  CBK  CBL  111.87  3.000
 3D0  H8   CBG  NBE  107.53  3.000
 3D0  H8   CBG  CBH  109.58  3.000
 3D0  NBE  CBG  CBH  110.95  3.000
 3D0  H8   CBG  CBK  108.72  3.000
 3D0  CBH  CBG  CBK  109.44  3.000
 3D0  NBE  CBG  CBK  110.56  3.000
 3D0  NBI  CBH  OBJ  124.02  3.000
 3D0  OBJ  CBH  CBG  121.42  3.000
 3D0  NBI  CBH  CBG  114.51  3.000
 3D0  H10  NBI  H9   117.22  3.000
 3D0  H10  NBI  CBH  120.65  3.000
 3D0  H9   NBI  CBH  122.07  3.000
 3D0  H11  NBE  CBD  118.73  3.000
 3D0  H11  NBE  CBG  117.82  3.000
 3D0  CBD  NBE  CBG  123.45  3.000
 3D0  CAZ  CBD  OBF  122.27  3.000
 3D0  OBF  CBD  NBE  123.00  3.000
 3D0  CAZ  CBD  NBE  114.70  3.000
 3D0  H12  CAZ  NAY  108.51  3.000
 3D0  H12  CAZ  CBA  107.19  3.000
 3D0  NAY  CAZ  CBA  108.28  3.000
 3D0  H12  CAZ  CBD  108.33  3.000
 3D0  NAY  CAZ  CBD  113.24  3.000
 3D0  CBA  CAZ  CBD  111.09  3.000
 3D0  H13  CBA  OBC  106.69  3.000
 3D0  H13  CBA  CBB  108.36  3.000
 3D0  OBC  CBA  CBB  111.63  3.000
 3D0  H13  CBA  CAZ  108.73  3.000
 3D0  OBC  CBA  CAZ  108.37  3.000
 3D0  CBB  CBA  CAZ  112.85  3.000
 3D0  H16  CBB  H15  107.57  3.000
 3D0  H16  CBB  H14  108.33  3.000
 3D0  H15  CBB  H14  106.89  3.000
 3D0  H16  CBB  CBA  111.95  3.000
 3D0  H15  CBB  CBA  109.80  3.000
 3D0  H14  CBB  CBA  112.07  3.000
 3D0  H17  OBC  CBA  105.25  3.000
 3D0  H18  NAY  CAX  108.58  3.000
 3D0  H18  NAY  CAZ  108.37  3.000
 3D0  CAX  NAY  CAZ  115.00  3.000
 3D0  H21  CAX  H20  106.69  3.000
 3D0  H21  CAX  CAG  109.13  3.000
 3D0  H20  CAX  CAG  108.51  3.000
 3D0  H21  CAX  NAY  112.56  3.000
 3D0  H20  CAX  NAY  109.60  3.000
 3D0  CAG  CAX  NAY  110.22  3.000
 3D0  H22  CAG  CAH  107.21  3.000
 3D0  H22  CAG  NAF  107.91  3.000
 3D0  CAH  CAG  NAF  111.70  3.000
 3D0  H22  CAG  CAX  108.77  3.000
 3D0  CAH  CAG  CAX  112.35  3.000
 3D0  NAF  CAG  CAX  108.76  3.000
 3D0  H23  NAF  C    118.69  3.000
 3D0  H23  NAF  CAG  116.78  3.000
 3D0  C    NAF  CAG  124.53  3.000
 3D0  CA   C    O    122.90  3.000
 3D0  O    C    NAF  123.33  3.000
 3D0  CA   C    NAF  113.77  3.000
 3D0  H24  CA   CB   106.70  3.000
 3D0  H24  CA   N    105.27  3.000
 3D0  CB   CA   N    114.64  3.000
 3D0  H24  CA   C    106.90  3.000
 3D0  N    CA   C    111.08  3.000
 3D0  CB   CA   C    111.65  3.000
 3D0  H25  N    CAB  117.75  3.000
 3D0  H25  N    CA   116.34  3.000
 3D0  CAB  N    CA   125.55  3.000
 3D0  CAA  CAB  OAQ  121.57  3.000
 3D0  CAA  CAB  N    114.70  3.000
 3D0  OAQ  CAB  N    123.73  3.000
 3D0  H28  CAA  H27  108.24  3.000
 3D0  H28  CAA  H26  108.62  3.000
 3D0  H27  CAA  H26  107.30  3.000
 3D0  H28  CAA  CAB  113.72  3.000
 3D0  H27  CAA  CAB  109.18  3.000
 3D0  H26  CAA  CAB  109.58  3.000
 3D0  H30  CB   H29  106.29  3.000
 3D0  H30  CB   CG   110.27  3.000
 3D0  H29  CB   CG   107.85  3.000
 3D0  H30  CB   CA   110.62  3.000
 3D0  H29  CB   CA   108.02  3.000
 3D0  CG   CB   CA   113.47  3.000
 3D0  H32  CG   H31  106.34  3.000
 3D0  H32  CG   CD   109.26  3.000
 3D0  H31  CG   CD   109.52  3.000
 3D0  H32  CG   CB   109.34  3.000
 3D0  H31  CG   CB   110.50  3.000
 3D0  CD   CG   CB   111.72  3.000
 3D0  H34  CD   H33  106.04  3.000
 3D0  H34  CD   CE   109.37  3.000
 3D0  H33  CD   CE   109.54  3.000
 3D0  H34  CD   CG   109.97  3.000
 3D0  H33  CD   CG   109.35  3.000
 3D0  CE   CD   CG   112.38  3.000
 3D0  H36  CE   H35  106.16  3.000
 3D0  H36  CE   NZ   113.10  3.000
 3D0  H35  CE   NZ   108.18  3.000
 3D0  H36  CE   CD   108.74  3.000
 3D0  H35  CE   CD   109.11  3.000
 3D0  NZ   CE   CD   111.36  3.000
 3D0  H38  NZ   H37  105.43  3.000
 3D0  H38  NZ   CE   109.08  3.000
 3D0  H37  NZ   CE   109.64  3.000
 3D0  H41  CAH  H40  107.19  3.000
 3D0  H41  CAH  OAI  111.45  3.000
 3D0  H40  CAH  OAI  110.78  3.000
 3D0  H41  CAH  CAG  109.51  3.000
 3D0  H40  CAH  CAG  109.22  3.000
 3D0  OAI  CAH  CAG  108.65  3.000
 3D0  CAJ  OAI  CAH  113.78  3.000
 3D0  H43  CAJ  H42  106.40  3.000
 3D0  H43  CAJ  CAK  110.17  3.000
 3D0  H42  CAJ  CAK  109.33  3.000
 3D0  H43  CAJ  OAI  111.46  3.000
 3D0  H42  CAJ  OAI  110.52  3.000
 3D0  CAK  CAJ  OAI  108.93  3.000
 3D0  CAP  CAK  CAL  117.42  3.000
 3D0  CAL  CAK  CAJ  121.68  3.000
 3D0  CAP  CAK  CAJ  120.88  3.000
 3D0  H44  CAL  CAM  120.33  3.000
 3D0  H44  CAL  CAK  120.65  3.000
 3D0  CAM  CAL  CAK  119.02  3.000
 3D0  H45  CAM  CAN  120.23  3.000
 3D0  H45  CAM  CAL  121.11  3.000
 3D0  CAN  CAM  CAL  118.65  3.000
 3D0  H46  CAN  NAO  116.67  3.000
 3D0  H46  CAN  CAM  120.29  3.000
 3D0  NAO  CAN  CAM  123.04  3.000
 3D0  CAP  NAO  CAN  117.80  3.000
 3D0  H47  CAP  NAO  116.27  3.000
 3D0  H47  CAP  CAK  119.67  3.000
 3D0  NAO  CAP  CAK  124.06  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
 3D0  CONST_01  CBP  CBO  CBN  CBM     0.00   0.0  0
 3D0  CONST_02  CBP  CBQ  CBL  CBM     0.00   0.0  0
 3D0  CONST_03  CBQ  CBP  CBO  CBN     0.00   0.0  0
 3D0  CONST_04  CBQ  CBL  CBM  CBN     0.00   0.0  0
 3D0  CONST_05  CBL  CBM  CBN  CBO     0.00   0.0  0
 3D0  CONST_06  CBL  CBQ  CBP  CBO     0.00   0.0  0
 3D0  CONST_07  CAN  NAO  CAP  CAK     0.00   0.0  0
 3D0  CONST_08  CAN  CAM  CAL  CAK     0.00   0.0  0
 3D0  CONST_09  NAO  CAP  CAK  CAL     0.00   0.0  0
 3D0  CONST_10  NAO  CAN  CAM  CAL     0.00   0.0  0
 3D0  CONST_11  CAP  CAK  CAL  CAM     0.00   0.0  0
 3D0  CONST_12  CAP  NAO  CAN  CAM     0.00   0.0  0
 3D0  CONST_13  CBK  CBL  CBM  CBN   180.00   0.0  0
 3D0  CONST_14  CBK  CBL  CBQ  CBP   180.00   0.0  0
 3D0  CONST_15  NAO  CAP  CAK  CAJ   180.00   0.0  0
 3D0  CONST_16  CAM  CAL  CAK  CAJ   180.00   0.0  0
 3D0  CONST_17  H3   CBO  CBN  CBM   180.00   0.0  0
 3D0  CONST_18  H5   CBQ  CBL  CBM   180.00   0.0  0
 3D0  CONST_19  H4   CBP  CBO  CBN   180.00   0.0  0
 3D0  CONST_20  H1   CBM  CBN  CBO   180.00   0.0  0
 3D0  CONST_21  H2   CBN  CBO  CBP   180.00   0.0  0
 3D0  CONST_22  H45  CAM  CAL  CAK   180.00   0.0  0
 3D0  CONST_23  H47  CAP  CAK  CAL   180.00   0.0  0
 3D0  CONST_24  H46  CAN  CAM  CAL   180.00   0.0  0
 3D0  CONST_25  H44  CAL  CAM  CAN   180.00   0.0  0
 3D0  CONST_26  CAZ  CBD  NBE  CBG   180.00   0.0  0
 3D0  CONST_27  OBF  CBD  NBE  CBG     0.00   0.0  0
 3D0  CONST_28  CA   C    NAF  CAG   180.00   0.0  0
 3D0  CONST_29  O    C    NAF  CAG     0.00   0.0  0
 3D0  CONST_30  OAQ  CAB  N    CA      0.00   0.0  0
 3D0  CONST_31  CAA  CAB  N    CA    180.00   0.0  0
 3D0  CONST_32  H9   NBI  CBH  CBG     0.00   0.0  0
 3D0  CONST_33  H10  NBI  CBH  CBG   180.00   0.0  0
 3D0  CONST_34  H11  NBE  CBD  OBF   180.00   0.0  0
 3D0  CONST_35  H23  NAF  C    O     180.00   0.0  0
 3D0  CONST_36  H25  N    CAB  OAQ   180.00   0.0  0
 3D0  Var_01    CBG  CBK  CBL  CBM    70.62  30.0  2
 3D0  Var_02    CAP  CAK  CAJ  OAI  -141.39  30.0  2
 3D0  Var_03    CAK  CAJ  OAI  CAH  -169.04  30.0  3
 3D0  Var_04    CAG  CAX  NAY  CAZ   157.93  30.0  1
 3D0  Var_05    CD   CG   CB   CA    171.37  30.0  2
 3D0  Var_06    CE   CD   CG   CB   -177.78  30.0  1
 3D0  Var_07    NZ   CE   CD   CG    177.77  30.0  1
 3D0  Var_08    H26  CAA  CAB  N     129.53  30.0  3
 3D0  Var_09    H37  NZ   CE   CD    177.69  30.0  3
 3D0  Var_10    H40  CAH  OAI  CAJ    54.85  30.0  1

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
 3D0  chir_01  CBG  CBK  NBE  CBH  negativ
 3D0  chir_02  CAZ  NAY  CBD  CBA  positiv
 3D0  chir_03  CBA  OBC  CAZ  CBB  positiv
 3D0  chir_04  CAG  NAF  CAX  CAH  negativ
 3D0  chir_05  CA   N    C    CB   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
 3D0  plan-1  CBM  0.020
 3D0  plan-1  CBN  0.020
 3D0  plan-1  CBO  0.020
 3D0  plan-1  CBP  0.020
 3D0  plan-1  CBQ  0.020
 3D0  plan-1  CBL  0.020
 3D0  plan-1  CBK  0.020
 3D0  plan-1  H1   0.020
 3D0  plan-1  H2   0.020
 3D0  plan-1  H3   0.020
 3D0  plan-1  H4   0.020
 3D0  plan-1  H5   0.020
 3D0  plan-2  CAJ  0.020
 3D0  plan-2  CAK  0.020
 3D0  plan-2  CAL  0.020
 3D0  plan-2  CAM  0.020
 3D0  plan-2  CAN  0.020
 3D0  plan-2  NAO  0.020
 3D0  plan-2  CAP  0.020
 3D0  plan-2  H44  0.020
 3D0  plan-2  H45  0.020
 3D0  plan-2  H46  0.020
 3D0  plan-2  H47  0.020
 3D0  plan-3  CBG  0.020
 3D0  plan-3  CBH  0.020
 3D0  plan-3  OBJ  0.020
 3D0  plan-3  NBI  0.020
 3D0  plan-3  H9   0.020
 3D0  plan-3  H10  0.020
 3D0  plan-4  CBG  0.020
 3D0  plan-4  NBE  0.020
 3D0  plan-4  CBD  0.020
 3D0  plan-4  OBF  0.020
 3D0  plan-4  CAZ  0.020
 3D0  plan-4  H11  0.020
 3D0  plan-5  CAG  0.020
 3D0  plan-5  NAF  0.020
 3D0  plan-5  C    0.020
 3D0  plan-5  O    0.020
 3D0  plan-5  CA   0.020
 3D0  plan-5  H23  0.020
 3D0  plan-6  CA   0.020
 3D0  plan-6  N    0.020
 3D0  plan-6  CAB  0.020
 3D0  plan-6  OAQ  0.020
 3D0  plan-6  CAA  0.020
 3D0  plan-6  H25  0.020

