# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 12:05:14 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
#
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
 2DX  2DX  (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide  ligand  84  39  .  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_2DX
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
 2DX  C1   C  CH3   0  -0.679   5.2058   0.9343  -4.3733
 2DX  C2   C  CH2   0  -0.436   4.5721   0.2095  -3.1929
 2DX  C3   C  CH1   0  -0.185   5.0806   0.6975  -1.8325
 2DX  N5   N  NH1   0  -0.597   6.4764   0.3798  -1.6450
 2DX  C6   C  CH3   0  -0.530   7.0606   1.0264  -0.4867
 2DX  C7   C  C     0   0.549   4.2583   0.0100  -0.7451
 2DX  O8   O  O     0  -0.486   4.4329  -1.1588  -0.4390
 2DX  N9   N  NH1   0  -0.630   3.3143   0.7895  -0.1884
 2DX  C10  C  CH1   0  -0.192   2.3621   0.3204   0.7906
 2DX  C12  C  CH1   0  -0.236   2.1740   1.3384   1.9219
 2DX  C13  C  CH2   0  -0.449   1.1612   0.8282   2.9476
 2DX  C14  C  CH2   0  -0.426   0.9896   1.8049   4.1072
 2DX  C15  C  CH2   0  -0.431   2.3228   2.1132   4.7776
 2DX  C16  C  CH2   0  -0.432   3.3367   2.6253   3.7623
 2DX  C17  C  CH2   0  -0.413   3.5086   1.6518   2.6000
 2DX  C18  C  C     0   0.589   1.0452   0.0656   0.0519
 2DX  O19  O  O     0  -0.489   0.5533   0.9872  -0.5853
 2DX  N20  N  NT    0  -0.472   0.4963  -1.1735   0.0536
 2DX  C21  C  CH2   0  -0.288   0.7764  -2.1852   1.0730
 2DX  C22  C  CH1   0  -0.062   0.5096  -3.5713   0.5351
 2DX  C24  C  CH2   0  -0.454   0.5295  -4.6954   1.5654
 2DX  C25  C  CH2   0  -0.465  -0.4759  -5.7252   1.0018
 2DX  C26  C  CH2   0  -0.280  -1.0634  -5.0526  -0.2465
 2DX  N27  N  NT    0  -0.427  -0.8322  -3.6425  -0.0028
 2DX  C28  C  CH2   0  -0.280  -0.9580  -2.7732  -1.1361
 2DX  C29  C  CH1   0  -0.260  -0.7275  -1.3218  -0.7132
 2DX  C31  C  C     0   0.576  -1.9170  -0.7453   0.0590
 2DX  O32  O  O     0  -0.470  -1.8804  -0.5218   1.2568
 2DX  N33  N  NH1   0  -0.641  -2.9909  -0.5011  -0.7135
 2DX  C34  C  CH1   0  -0.101  -4.1997   0.1367  -0.2496
 2DX  C35  C  CH2   0  -0.492  -5.4253  -0.7369  -0.4831
 2DX  C36  C  CH2   0  -0.194  -6.6680   0.0638  -0.1674
 2DX  O37  O  O2    0  -0.480  -6.7945   1.2018  -1.0106
 2DX  C38  C  CR6   0   0.372  -5.6799   1.9282  -1.2418
 2DX  C39  C  CR16  0  -0.357  -5.8615   3.1652  -1.8598
 2DX  C40  C  CR16  0  -0.253  -4.7710   3.9687  -2.1421
 2DX  C41  C  CR16  0  -0.267  -3.4884   3.5490  -1.8081
 2DX  C42  C  CR16  0  -0.302  -3.3147   2.3162  -1.2003
 2DX  C43  C  CR6   0  -0.015  -4.3959   1.4873  -0.9086
 2DX  H1   H  HCH3  0   0.242   4.7627   0.5965  -5.3099
 2DX  H2   H  HCH3  0   0.226   5.0513   2.0121  -4.3024
 2DX  H3   H  HCH3  0   0.223   6.2796   0.7555  -4.4479
 2DX  H4   H  HCH2  0   0.236   3.4897   0.3576  -3.2294
 2DX  H5   H  HCH2  0   0.233   4.7462  -0.8663  -3.2712
 2DX  H6   H  HCH1  0   0.217   4.8973   1.7857  -1.7761
 2DX  H7   H  HNH1  0   0.356   6.9942   0.6577  -2.4676
 2DX  H9   H  HCH3  0   0.199   6.9062   2.1138  -0.4580
 2DX  H10  H  HCH3  0   0.225   6.6463   0.6128   0.4349
 2DX  H11  H  HCH3  0   0.239   8.1338   0.8402  -0.4687
 2DX  H12  H  HNH1  0   0.399   3.2099   1.7348  -0.5233
 2DX  H13  H  HCH1  0   0.269   2.7787  -0.5880   1.2191
 2DX  H14  H  HCH1  0   0.226   1.7824   2.2674   1.4864
 2DX  H15  H  HCH2  0   0.252   0.1915   0.6429   2.4787
 2DX  H16  H  HCH2  0   0.212   1.5027  -0.1370   3.3415
 2DX  H17  H  HCH2  0   0.211   0.5440   2.7343   3.7355
 2DX  H18  H  HCH2  0   0.228   0.2852   1.3929   4.8337
 2DX  H19  H  HCH2  0   0.227   2.1864   2.8425   5.5798
 2DX  H20  H  HCH2  0   0.209   2.7104   1.2017   5.2461
 2DX  H21  H  HCH2  0   0.210   3.0060   3.5955   3.3752
 2DX  H22  H  HCH2  0   0.228   4.3027   2.7986   4.2427
 2DX  H23  H  HCH2  0   0.211   3.9531   0.7187   2.9679
 2DX  H24  H  HCH2  0   0.232   4.2138   2.0669   1.8765
 2DX  H25  H  HCH2  0   0.262   1.8173  -2.1248   1.3793
 2DX  H26  H  HCH2  0   0.243   0.1548  -2.0091   1.9540
 2DX  H27  H  HCH1  0   0.209   1.2534  -3.7851  -0.2563
 2DX  H28  H  HCH2  0   0.241   1.5303  -5.1054   1.6941
 2DX  H29  H  HCH2  0   0.234   0.1999  -4.3253   2.5384
 2DX  H30  H  HCH2  0   0.237  -0.0002  -6.6722   0.7503
 2DX  H31  H  HCH2  0   0.239  -1.2562  -5.9394   1.7318
 2DX  H32  H  HCH2  0   0.198  -0.5359  -5.3974  -1.1504
 2DX  H33  H  HCH2  0   0.238  -2.1257  -5.2579  -0.3899
 2DX  H35  H  HCH2  0   0.221  -0.2315  -3.0233  -1.9282
 2DX  H36  H  HCH2  0   0.254  -1.9517  -2.8640  -1.5795
 2DX  H37  H  HCH1  0   0.300  -0.6202  -0.7427  -1.6318
 2DX  H38  H  HNH1  0   0.402  -2.9122  -0.6556  -1.7078
 2DX  H39  H  HCH1  0   0.280  -4.0808   0.2828   0.8263
 2DX  H40  H  HCH2  0   0.248  -5.4553  -1.0877  -1.5186
 2DX  H41  H  HCH2  0   0.264  -5.3896  -1.6159   0.1618
 2DX  H42  H  HCH2  0   0.255  -7.5698  -0.5272  -0.3202
 2DX  H43  H  HCH2  0   0.229  -6.6529   0.3878   0.8795
 2DX  H44  H  HCR6  0   0.261  -6.8636   3.4868  -2.1151
 2DX  H45  H  HCR6  0   0.256  -4.9259   4.9258  -2.6233
 2DX  H46  H  HCR6  0   0.252  -2.6316   4.1728  -2.0246
 2DX  H47  H  HCR6  0   0.252  -2.3125   1.9831  -0.9568

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
 2DX  C24  C25  single    1.546  0.020  1.546
 2DX  C24  C22  single    1.525  0.020  1.525
 2DX  C25  C26  single    1.535  0.020  1.535
 2DX  O8   C7   double    1.221  0.020  1.221
 2DX  C6   N5   single    1.449  0.020  1.449
 2DX  C14  C13  single    1.526  0.020  1.526
 2DX  C14  C15  single    1.524  0.020  1.524
 2DX  C13  C12  single    1.529  0.020  1.529
 2DX  C22  C21  single    1.511  0.020  1.511
 2DX  C22  N27  single    1.447  0.020  1.447
 2DX  N5   C3   single    1.444  0.020  1.444
 2DX  C21  N20  single    1.463  0.020  1.463
 2DX  C7   C3   single    1.527  0.020  1.527
 2DX  C7   N9   single    1.345  0.020  1.345
 2DX  C26  N27  single    1.450  0.020  1.450
 2DX  C12  C10  single    1.533  0.020  1.533
 2DX  C12  C17  single    1.529  0.020  1.529
 2DX  C10  N9   single    1.444  0.020  1.444
 2DX  C10  C18  single    1.531  0.020  1.531
 2DX  C3   C2   single    1.532  0.020  1.532
 2DX  C15  C16  single    1.524  0.020  1.524
 2DX  N27  C28  single    1.434  0.020  1.434
 2DX  C2   C1   single    1.523  0.020  1.523
 2DX  N20  C18  single    1.355  0.020  1.355
 2DX  N20  C29  single    1.452  0.020  1.452
 2DX  C18  O19  double    1.224  0.020  1.224
 2DX  C16  C17  single    1.526  0.020  1.526
 2DX  C28  C29  single    1.529  0.020  1.529
 2DX  C29  C31  single    1.531  0.020  1.531
 2DX  O32  C31  double    1.219  0.020  1.219
 2DX  C31  N33  single    1.345  0.020  1.345
 2DX  N33  C34  single    1.443  0.020  1.443
 2DX  C35  C34  single    1.523  0.020  1.523
 2DX  C35  C36  single    1.512  0.020  1.512
 2DX  C34  C43  single    1.516  0.020  1.516
 2DX  C36  O37  single    1.422  0.020  1.422
 2DX  C43  C42  aromatic  1.393  0.020  1.393
 2DX  C43  C38  aromatic  1.398  0.020  1.398
 2DX  C42  C41  aromatic  1.385  0.020  1.385
 2DX  O37  C38  single    1.350  0.020  1.350
 2DX  C38  C39  aromatic  1.395  0.020  1.395
 2DX  C41  C40  aromatic  1.390  0.020  1.390
 2DX  C39  C40  aromatic  1.384  0.020  1.384
 2DX  C1   H1   single    0.970  0.020  1.090
 2DX  C1   H2   single    0.970  0.020  1.090
 2DX  C1   H3   single    0.970  0.020  1.090
 2DX  C2   H4   single    0.970  0.020  1.090
 2DX  C2   H5   single    0.970  0.020  1.090
 2DX  C3   H6   single    0.970  0.020  1.090
 2DX  N5   H7   single    0.890  0.020  1.040
 2DX  C6   H9   single    0.970  0.020  1.090
 2DX  C6   H10  single    0.970  0.020  1.090
 2DX  C6   H11  single    0.970  0.020  1.090
 2DX  N9   H12  single    0.860  0.020  1.020
 2DX  C10  H13  single    0.970  0.020  1.090
 2DX  C12  H14  single    0.970  0.020  1.090
 2DX  C13  H15  single    0.970  0.020  1.090
 2DX  C13  H16  single    0.970  0.020  1.090
 2DX  C14  H17  single    0.970  0.020  1.090
 2DX  C14  H18  single    0.970  0.020  1.090
 2DX  C15  H19  single    0.970  0.020  1.090
 2DX  C15  H20  single    0.970  0.020  1.090
 2DX  C16  H21  single    0.970  0.020  1.090
 2DX  C16  H22  single    0.970  0.020  1.090
 2DX  C17  H23  single    0.970  0.020  1.090
 2DX  C17  H24  single    0.970  0.020  1.090
 2DX  C21  H25  single    0.970  0.020  1.090
 2DX  C21  H26  single    0.970  0.020  1.090
 2DX  C22  H27  single    0.970  0.020  1.090
 2DX  C24  H28  single    0.970  0.020  1.090
 2DX  C24  H29  single    0.970  0.020  1.090
 2DX  C25  H30  single    0.970  0.020  1.090
 2DX  C25  H31  single    0.970  0.020  1.090
 2DX  C26  H32  single    0.970  0.020  1.090
 2DX  C26  H33  single    0.970  0.020  1.090
 2DX  C28  H35  single    0.970  0.020  1.090
 2DX  C28  H36  single    0.970  0.020  1.090
 2DX  C29  H37  single    0.970  0.020  1.090
 2DX  N33  H38  single    0.860  0.020  1.020
 2DX  C34  H39  single    0.970  0.020  1.090
 2DX  C35  H40  single    0.970  0.020  1.090
 2DX  C35  H41  single    0.970  0.020  1.090
 2DX  C36  H42  single    0.970  0.020  1.090
 2DX  C36  H43  single    0.970  0.020  1.090
 2DX  C39  H44  single    0.930  0.020  1.080
 2DX  C40  H45  single    0.930  0.020  1.080
 2DX  C41  H46  single    0.930  0.020  1.080
 2DX  C42  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
 2DX  H3   C1   H2   107.80  3.000
 2DX  H3   C1   H1   106.89  3.000
 2DX  H2   C1   H1   107.72  3.000
 2DX  H3   C1   C2   112.61  3.000
 2DX  H2   C1   C2   111.15  3.000
 2DX  H1   C1   C2   110.45  3.000
 2DX  H5   C2   H4   106.78  3.000
 2DX  H5   C2   C3   108.92  3.000
 2DX  H4   C2   C3   108.37  3.000
 2DX  H5   C2   C1   110.29  3.000
 2DX  H4   C2   C1   108.77  3.000
 2DX  C3   C2   C1   113.48  3.000
 2DX  H6   C3   C7   108.52  3.000
 2DX  H6   C3   N5   111.74  3.000
 2DX  C7   C3   N5   109.21  3.000
 2DX  H6   C3   C2   107.69  3.000
 2DX  C7   C3   C2   108.07  3.000
 2DX  N5   C3   C2   111.48  3.000
 2DX  H7   N5   C6   108.73  3.000
 2DX  H7   N5   C3   109.21  3.000
 2DX  C6   N5   C3   113.29  3.000
 2DX  H11  C6   H10  107.17  3.000
 2DX  H11  C6   H9   107.89  3.000
 2DX  H10  C6   H9   107.43  3.000
 2DX  H11  C6   N5   109.51  3.000
 2DX  H10  C6   N5   110.64  3.000
 2DX  H9   C6   N5   113.93  3.000
 2DX  N9   C7   O8   123.47  3.000
 2DX  N9   C7   C3   114.32  3.000
 2DX  O8   C7   C3   122.18  3.000
 2DX  H12  N9   C10  117.48  3.000
 2DX  H12  N9   C7   118.59  3.000
 2DX  C10  N9   C7   123.72  3.000
 2DX  H13  C10  C18  112.37  3.000
 2DX  H13  C10  C12  108.12  3.000
 2DX  C18  C10  C12  111.16  3.000
 2DX  H13  C10  N9   106.61  3.000
 2DX  C18  C10  N9   107.10  3.000
 2DX  C12  C10  N9   111.43  3.000
 2DX  H14  C12  C17  108.28  3.000
 2DX  H14  C12  C13  108.19  3.000
 2DX  C17  C12  C13  110.42  3.000
 2DX  H14  C12  C10  108.23  3.000
 2DX  C17  C12  C10  110.86  3.000
 2DX  C13  C12  C10  110.76  3.000
 2DX  H16  C13  H15  106.33  3.000
 2DX  H16  C13  C14  108.99  3.000
 2DX  H15  C13  C14  109.56  3.000
 2DX  H16  C13  C12  109.16  3.000
 2DX  H15  C13  C12  110.88  3.000
 2DX  C14  C13  C12  111.75  3.000
 2DX  H18  C14  H17  106.45  3.000
 2DX  H18  C14  C15  110.36  3.000
 2DX  H17  C14  C15  109.48  3.000
 2DX  H18  C14  C13  109.66  3.000
 2DX  H17  C14  C13  109.33  3.000
 2DX  C15  C14  C13  111.44  3.000
 2DX  H20  C15  H19  106.59  3.000
 2DX  H20  C15  C16  109.22  3.000
 2DX  H19  C15  C16  110.36  3.000
 2DX  H20  C15  C14  109.23  3.000
 2DX  H19  C15  C14  110.41  3.000
 2DX  C16  C15  C14  110.92  3.000
 2DX  H22  C16  H21  106.36  3.000
 2DX  H22  C16  C17  109.66  3.000
 2DX  H21  C16  C17  109.26  3.000
 2DX  H22  C16  C15  110.41  3.000
 2DX  H21  C16  C15  109.40  3.000
 2DX  C17  C16  C15  111.60  3.000
 2DX  H24  C17  H23  106.49  3.000
 2DX  H24  C17  C16  109.56  3.000
 2DX  H23  C17  C16  109.44  3.000
 2DX  H24  C17  C12  110.34  3.000
 2DX  H23  C17  C12  109.15  3.000
 2DX  C16  C17  C12  111.73  3.000
 2DX  N20  C18  O19  121.76  3.000
 2DX  O19  C18  C10  118.14  3.000
 2DX  N20  C18  C10  119.99  3.000
 2DX  C29  N20  C21  117.30  3.000
 2DX  C29  N20  C18  115.73  3.000
 2DX  C21  N20  C18  123.74  3.000
 2DX  H26  C21  H25  107.99  3.000
 2DX  H26  C21  C22  109.55  3.000
 2DX  H25  C21  C22  108.69  3.000
 2DX  H26  C21  N20  109.97  3.000
 2DX  H25  C21  N20  109.95  3.000
 2DX  C22  C21  N20  110.64  3.000
 2DX  H27  C22  N27  110.35  3.000
 2DX  H27  C22  C24  109.39  3.000
 2DX  N27  C22  C24  103.11  3.000
 2DX  H27  C22  C21  108.25  3.000
 2DX  N27  C22  C21  109.95  3.000
 2DX  C24  C22  C21  115.69  3.000
 2DX  H29  C24  H28  107.43  3.000
 2DX  H29  C24  C25  110.76  3.000
 2DX  H28  C24  C25  112.95  3.000
 2DX  H29  C24  C22  110.39  3.000
 2DX  H28  C24  C22  111.67  3.000
 2DX  C25  C24  C22  103.67  3.000
 2DX  H31  C25  H30  107.25  3.000
 2DX  H31  C25  C26  110.91  3.000
 2DX  H30  C25  C26  111.12  3.000
 2DX  H31  C25  C24  110.64  3.000
 2DX  H30  C25  C24  112.30  3.000
 2DX  C26  C25  C24  104.69  3.000
 2DX  H33  C26  H32  107.41  3.000
 2DX  H33  C26  N27  111.11  3.000
 2DX  H32  C26  N27  111.47  3.000
 2DX  H33  C26  C25  113.39  3.000
 2DX  H32  C26  C25  110.30  3.000
 2DX  N27  C26  C25  103.21  3.000
 2DX  C28  N27  C26  116.29  3.000
 2DX  C28  N27  C22  110.19  3.000
 2DX  C26  N27  C22  104.96  3.000
 2DX  H36  C28  H35  106.79  3.000
 2DX  H36  C28  C29  109.17  3.000
 2DX  H35  C28  C29  108.32  3.000
 2DX  H36  C28  N27  110.51  3.000
 2DX  H35  C28  N27  111.85  3.000
 2DX  C29  C28  N27  110.10  3.000
 2DX  H37  C29  C31  107.53  3.000
 2DX  H37  C29  C28  106.60  3.000
 2DX  C31  C29  C28  112.32  3.000
 2DX  H37  C29  N20  107.91  3.000
 2DX  C31  C29  N20  110.50  3.000
 2DX  C28  C29  N20  111.72  3.000
 2DX  N33  C31  O32  123.71  3.000
 2DX  N33  C31  C29  113.52  3.000
 2DX  O32  C31  C29  122.77  3.000
 2DX  H38  N33  C34  116.72  3.000
 2DX  H38  N33  C31  118.40  3.000
 2DX  C34  N33  C31  124.35  3.000
 2DX  H39  C34  C43  108.86  3.000
 2DX  H39  C34  C35  108.38  3.000
 2DX  C43  C34  C35  109.89  3.000
 2DX  H39  C34  N33  106.54  3.000
 2DX  C43  C34  N33  111.25  3.000
 2DX  C35  C34  N33  111.79  3.000
 2DX  H41  C35  H40  107.59  3.000
 2DX  H41  C35  C36  109.29  3.000
 2DX  H40  C35  C36  110.19  3.000
 2DX  H41  C35  C34  110.19  3.000
 2DX  H40  C35  C34  110.56  3.000
 2DX  C36  C35  C34  109.01  3.000
 2DX  H43  C36  H42  107.81  3.000
 2DX  H43  C36  O37  109.34  3.000
 2DX  H42  C36  O37  106.11  3.000
 2DX  H43  C36  C35  110.16  3.000
 2DX  H42  C36  C35  111.34  3.000
 2DX  O37  C36  C35  111.92  3.000
 2DX  C38  O37  C36  117.29  3.000
 2DX  C43  C38  C39  120.33  3.000
 2DX  C39  C38  O37  116.46  3.000
 2DX  C43  C38  O37  123.21  3.000
 2DX  H44  C39  C40  120.58  3.000
 2DX  H44  C39  C38  119.23  3.000
 2DX  C40  C39  C38  120.19  3.000
 2DX  H45  C40  C41  120.38  3.000
 2DX  H45  C40  C39  119.44  3.000
 2DX  C41  C40  C39  120.19  3.000
 2DX  H46  C41  C42  120.11  3.000
 2DX  H46  C41  C40  120.57  3.000
 2DX  C42  C41  C40  119.32  3.000
 2DX  H47  C42  C43  119.19  3.000
 2DX  H47  C42  C41  119.21  3.000
 2DX  C43  C42  C41  121.60  3.000
 2DX  C42  C43  C38  118.38  3.000
 2DX  C38  C43  C34  120.24  3.000
 2DX  C42  C43  C34  121.38  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
 2DX  CONST_01  C41  C42  C43  C38     0.00   0.0  0
 2DX  CONST_02  C41  C40  C39  C38     0.00   0.0  0
 2DX  CONST_03  C42  C43  C38  C39     0.00   0.0  0
 2DX  CONST_04  C42  C41  C40  C39     0.00   0.0  0
 2DX  CONST_05  C43  C42  C41  C40     0.00   0.0  0
 2DX  CONST_06  C43  C38  C39  C40     0.00   0.0  0
 2DX  CONST_07  H47  C42  C43  C34     0.00   0.0  0
 2DX  CONST_08  H44  C39  C38  O37     0.00   0.0  0
 2DX  CONST_09  H45  C40  C39  C38   180.00   0.0  0
 2DX  CONST_10  H46  C41  C40  C39   180.00   0.0  0
 2DX  CONST_12  C29  N20  C18  C10   180.00   0.0  0
 2DX  CONST_14  C29  N20  C18  O19     0.00   0.0  0
 2DX  CONST_15  C34  N33  C31  C29   180.00   0.0  0
 2DX  CONST_16  C34  N33  C31  O32     0.00   0.0  0
 2DX  CONST_17  H38  N33  C31  C29     0.00   0.0  0
 2DX  CONST_18  C10  N9   C7   C3    180.00   0.0  0
 2DX  CONST_19  C10  N9   C7   O8      0.00   0.0  0
 2DX  CONST_20  H12  N9   C7   C3      0.00   0.0  0
 2DX  Var_01    C15  C14  C13  C12   -55.68  30.0  1
 2DX  Var_02    C15  C16  C17  C12    55.41  30.0  1
 2DX  Var_03    C16  C15  C14  C13    55.17  30.0  1
 2DX  Var_04    C17  C16  C15  C14   -55.09  30.0  1
 2DX  Var_05    C26  C25  C24  C22    -4.19  30.0  1
 2DX  Var_06    C29  N20  C21  C22    44.58  30.0  1
 2DX  Var_07    C25  C26  N27  C22    42.40  30.0  1
 2DX  Var_08    C29  C28  N27  C22   -62.44  30.0  1
 2DX  Var_09    N27  C26  C25  C24   -22.32  30.0  1
 2DX  Var_10    O37  C36  C35  C34    61.54  30.0  1
 2DX  Var_11    C43  C38  O37  C36    12.23  30.0  1
 2DX  Var_12    H9   C6   N5   C3    -52.53  30.0  3
 2DX  Var_13    H1   C1   C2   C3   -176.26  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
 2DX  chir_01  C3   N5   C7   C2   positiv
 2DX  chir_02  C10  N9   C12  C18  negativ
 2DX  chir_03  C12  C13  C10  C17  positiv
 2DX  chir_04  C22  N27  C21  C24  negativ
 2DX  chir_05  C29  N20  C31  C28  positiv
 2DX  chir_06  C34  N33  C35  C43  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
 2DX  plan-1  C3   0.020
 2DX  plan-1  C7   0.020
 2DX  plan-1  O8   0.020
 2DX  plan-1  N9   0.020
 2DX  plan-1  C10  0.020
 2DX  plan-1  H12  0.020
 2DX  plan-2  C34  0.020
 2DX  plan-2  O37  0.020
 2DX  plan-2  C38  0.020
 2DX  plan-2  C39  0.020
 2DX  plan-2  C40  0.020
 2DX  plan-2  C41  0.020
 2DX  plan-2  C42  0.020
 2DX  plan-2  C43  0.020
 2DX  plan-2  H44  0.020
 2DX  plan-2  H45  0.020
 2DX  plan-2  H46  0.020
 2DX  plan-2  H47  0.020
 2DX  plan-3  C10  0.020
 2DX  plan-3  C18  0.020
 2DX  plan-3  O19  0.020
 2DX  plan-3  N20  0.020
 2DX  plan-3  C21  0.020
 2DX  plan-3  C29  0.020
 2DX  plan-4  C29  0.020
 2DX  plan-4  C31  0.020
 2DX  plan-4  O32  0.020
 2DX  plan-4  N33  0.020
 2DX  plan-4  C34  0.020
 2DX  plan-4  H38  0.020

