# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 02:35:09 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C
#
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
 419  419  N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide  ligand  80  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_419
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
 419  O6    O  O     0  -0.484  -5.2231  -0.0836  -0.6256
 419  C5    C  C     0   0.533  -4.4927   0.8340  -0.2882
 419  C3    C  CH1   0  -0.179  -5.0247   2.0982   0.3764
 419  N2    N  NH1   0  -0.592  -6.2833   2.4715  -0.2368
 419  C1    C  CH3   0  -0.528  -6.7584   3.7768   0.1798
 419  C4    C  CH3   0  -0.665  -5.1936   1.8127   1.8684
 419  N7    N  NH1   0  -0.637  -3.1544   0.8146  -0.4320
 419  C8    C  CH1   0  -0.169  -2.4096  -0.3276  -0.9033
 419  C9    C  CT    0  -0.088  -1.7656  -0.0816  -2.2992
 419  C10   C  CH3   0  -0.667  -0.9744   1.2254  -2.3499
 419  C11   C  CH3   0  -0.670  -0.8485  -1.2533  -2.6549
 419  C12   C  CH3   0  -0.644  -2.8931  -0.0152  -3.3312
 419  C13   C  C     0   0.569  -1.3696  -0.6767   0.1577
 419  O14   O  O     0  -0.488  -0.6757   0.2169   0.6353
 419  N15   N  NT    0  -0.466  -1.2304  -1.9566   0.5373
 419  C16   C  CH1   0  -0.114  -0.2123  -2.3383   1.5037
 419  C19   C  CH2   0  -0.310  -2.0078  -3.1277   0.1506
 419  C18   C  CH2   0  -0.444  -2.0404  -3.9564   1.4295
 419  C17   C  CH1   0  -0.272  -0.6829  -3.6943   2.0836
 419  C20   C  CH2   0  -0.452   0.4372  -4.6861   1.7468
 419  C21   C  CH2   0  -0.450   1.6842  -3.8126   1.6707
 419  C22   C  CH1   0  -0.016   1.1663  -2.6143   0.8770
 419  N25   N  NH1   0  -0.667   1.9962  -1.4303   0.8739
 419  C26   C  C     0   0.557   3.1841  -1.3744   0.2617
 419  O27   O  O     0  -0.487   3.7027  -2.3362  -0.2872
 419  C28   C  CH1   0  -0.526   3.8894  -0.0135   0.2372
 419  C29   C  CR6   0   0.159   3.9052   0.5292  -1.1757
 419  C30   C  CR16  0  -0.300   5.0110   1.2485  -1.6203
 419  C31   C  CR16  0  -0.242   5.0373   1.7928  -2.8968
 419  C32   C  CR16  0  -0.265   3.9544   1.6231  -3.7500
 419  C33   C  CR16  0  -0.247   2.8480   0.9059  -3.3163
 419  C34   C  CR16  0  -0.304   2.8255   0.3644  -2.0383
 419  C35   C  CR6   0   0.105   3.3715   0.9902   1.2454
 419  C36   C  CR16  0  -0.296   3.9551   1.0388   2.5104
 419  C37   C  CR16  0  -0.244   3.4900   1.9186   3.4766
 419  C38   C  CR16  0  -0.267   2.4261   2.7649   3.1911
 419  C39   C  CR16  0  -0.238   1.8373   2.7242   1.9353
 419  C40   C  CR16  0  -0.275   2.3096   1.8474   0.9676
 419  H3    H  HCH1  0   0.222  -4.2686   2.8949   0.2713
 419  HN2   H  HNH1  0   0.350  -6.1708   2.4826  -1.2424
 419  H1    H  HCH3  0   0.239  -7.6088   4.0619  -0.4384
 419  H1A   H  HCH3  0   0.227  -7.1065   3.7545   1.2128
 419  H1B   H  HCH3  0   0.196  -6.0042   4.5726   0.1024
 419  H4    H  HCH3  0   0.233  -5.9392   1.0334   2.0276
 419  H4A   H  HCH3  0   0.237  -4.2513   1.4879   2.3101
 419  H4B   H  HCH3  0   0.246  -5.5103   2.7051   2.4071
 419  HN7   H  HNH1  0   0.399  -2.6254   1.6089  -0.1061
 419  H8    H  HCH1  0   0.271  -3.1323  -1.1318  -1.0304
 419  H10   H  HCH3  0   0.244  -0.1654   1.2561  -1.6213
 419  H10A  H  HCH3  0   0.230  -0.5346   1.3480  -3.3415
 419  H10B  H  HCH3  0   0.229  -1.6164   2.0912  -2.1782
 419  H11   H  HCH3  0   0.238  -1.3834  -2.2052  -2.6482
 419  H11A  H  HCH3  0   0.243  -0.4437  -1.1190  -3.6593
 419  H11B  H  HCH3  0   0.234   0.0016  -1.3416  -1.9759
 419  H12   H  HCH3  0   0.232  -3.5687   0.8204  -3.1435
 419  H12A  H  HCH3  0   0.233  -2.4786   0.1188  -4.3320
 419  H12B  H  HCH3  0   0.228  -3.4845  -0.9328  -3.3344
 419  H16   H  HCH1  0   0.279  -0.1313  -1.5738   2.2788
 419  H19   H  HCH2  0   0.269  -3.0035  -2.8625  -0.1946
 419  H19A  H  HCH2  0   0.244  -1.5102  -3.6707  -0.6592
 419  H18   H  HCH2  0   0.248  -2.8491  -3.6028   2.0705
 419  H18A  H  HCH2  0   0.253  -2.2148  -5.0129   1.2253
 419  H17   H  HCH1  0   0.268  -0.7824  -3.6193   3.1669
 419  H20   H  HCH2  0   0.248   0.5152  -5.4893   2.4793
 419  H20A  H  HCH2  0   0.228   0.2558  -5.1535   0.7734
 419  H21   H  HCH2  0   0.229   1.9939  -3.4912   2.6697
 419  H21A  H  HCH2  0   0.250   2.5325  -4.2998   1.1932
 419  H22   H  HCH1  0   0.249   1.0164  -2.9439  -0.1588
 419  HN25  H  HNH1  0   0.417   1.5951  -0.5804   1.2410
 419  H28   H  HCH1  0   0.298   4.9241  -0.2404   0.5106
 419  H30   H  HCR6  0   0.255   5.8602   1.3835  -0.9606
 419  H31   H  HCR6  0   0.258   5.9066   2.3469  -3.2266
 419  H32   H  HCR6  0   0.258   3.9738   2.0448  -4.7465
 419  H33   H  HCR6  0   0.252   1.9995   0.7666  -3.9742
 419  H34   H  HCR6  0   0.249   1.9511  -0.1893  -1.7156
 419  H36   H  HCR6  0   0.256   4.7852   0.3803   2.7392
 419  H37   H  HCR6  0   0.257   3.9592   1.9438   4.4516
 419  H38   H  HCR6  0   0.257   2.0600   3.4528   3.9421
 419  H39   H  HCR6  0   0.256   1.0073   3.3792   1.7043
 419  H40   H  HCR6  0   0.261   1.8395   1.8389  -0.0077

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
 419  O6   C5    double    1.220  0.020  1.220
 419  C5   C3    single    1.524  0.020  1.524
 419  C5   N7    single    1.346  0.020  1.346
 419  C3   N2    single    1.449  0.020  1.449
 419  C3   C4    single    1.528  0.020  1.528
 419  N2   C1    single    1.450  0.020  1.450
 419  N7   C8    single    1.443  0.020  1.443
 419  C8   C9    single    1.557  0.020  1.557
 419  C8   C13   single    1.526  0.020  1.526
 419  C9   C10   single    1.529  0.020  1.529
 419  C9   C11   single    1.530  0.020  1.530
 419  C9   C12   single    1.530  0.020  1.530
 419  C13  O14   double    1.228  0.020  1.228
 419  C13  N15   single    1.342  0.020  1.342
 419  N15  C16   single    1.455  0.020  1.455
 419  N15  C19   single    1.458  0.020  1.458
 419  C16  C17   single    1.548  0.020  1.548
 419  C16  C22   single    1.539  0.020  1.539
 419  C19  C18   single    1.524  0.020  1.524
 419  C18  C17   single    1.529  0.020  1.529
 419  C17  C20   single    1.534  0.020  1.534
 419  C20  C21   single    1.524  0.020  1.524
 419  C21  C22   single    1.528  0.020  1.528
 419  C22  N25   single    1.446  0.020  1.446
 419  N25  C26   single    1.338  0.020  1.338
 419  C26  O27   double    1.223  0.020  1.223
 419  C26  C28   single    1.533  0.020  1.533
 419  C28  C29   single    1.514  0.020  1.514
 419  C28  C35   single    1.514  0.020  1.514
 419  C29  C30   aromatic  1.392  0.020  1.392
 419  C29  C34   aromatic  1.392  0.020  1.392
 419  C30  C31   aromatic  1.388  0.020  1.388
 419  C31  C32   aromatic  1.389  0.020  1.389
 419  C32  C33   aromatic  1.388  0.020  1.388
 419  C33  C34   aromatic  1.388  0.020  1.388
 419  C35  C36   aromatic  1.394  0.020  1.394
 419  C35  C40   aromatic  1.393  0.020  1.393
 419  C36  C37   aromatic  1.387  0.020  1.387
 419  C37  C38   aromatic  1.389  0.020  1.389
 419  C38  C39   aromatic  1.388  0.020  1.388
 419  C39  C40   aromatic  1.389  0.020  1.389
 419  C3   H3    single    0.970  0.020  1.090
 419  N2   HN2   single    0.890  0.020  1.040
 419  C1   H1    single    0.970  0.020  1.090
 419  C1   H1A   single    0.970  0.020  1.090
 419  C1   H1B   single    0.970  0.020  1.090
 419  C4   H4    single    0.970  0.020  1.090
 419  C4   H4A   single    0.970  0.020  1.090
 419  C4   H4B   single    0.970  0.020  1.090
 419  N7   HN7   single    0.860  0.020  1.020
 419  C8   H8    single    0.970  0.020  1.090
 419  C10  H10   single    0.970  0.020  1.090
 419  C10  H10A  single    0.970  0.020  1.090
 419  C10  H10B  single    0.970  0.020  1.090
 419  C11  H11   single    0.970  0.020  1.090
 419  C11  H11A  single    0.970  0.020  1.090
 419  C11  H11B  single    0.970  0.020  1.090
 419  C12  H12   single    0.970  0.020  1.090
 419  C12  H12A  single    0.970  0.020  1.090
 419  C12  H12B  single    0.970  0.020  1.090
 419  C16  H16   single    0.970  0.020  1.090
 419  C19  H19   single    0.970  0.020  1.090
 419  C19  H19A  single    0.970  0.020  1.090
 419  C18  H18   single    0.970  0.020  1.090
 419  C18  H18A  single    0.970  0.020  1.090
 419  C17  H17   single    0.970  0.020  1.090
 419  C20  H20   single    0.970  0.020  1.090
 419  C20  H20A  single    0.970  0.020  1.090
 419  C21  H21   single    0.970  0.020  1.090
 419  C21  H21A  single    0.970  0.020  1.090
 419  C22  H22   single    0.970  0.020  1.090
 419  N25  HN25  single    0.860  0.020  1.020
 419  C28  H28   single    0.970  0.020  1.090
 419  C30  H30   single    0.930  0.020  1.080
 419  C31  H31   single    0.930  0.020  1.080
 419  C32  H32   single    0.930  0.020  1.080
 419  C33  H33   single    0.930  0.020  1.080
 419  C34  H34   single    0.930  0.020  1.080
 419  C36  H36   single    0.930  0.020  1.080
 419  C37  H37   single    0.930  0.020  1.080
 419  C38  H38   single    0.930  0.020  1.080
 419  C39  H39   single    0.930  0.020  1.080
 419  C40  H40   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
 419  N7    C5   C3    113.93  3.000
 419  N7    C5   O6    123.69  3.000
 419  C3    C5   O6    122.36  3.000
 419  H3    C3   C4    107.67  3.000
 419  H3    C3   N2    111.64  3.000
 419  C4    C3   N2    111.43  3.000
 419  H3    C3   C5    108.55  3.000
 419  C4    C3   C5    108.02  3.000
 419  N2    C3   C5    109.41  3.000
 419  HN2   N2   C1    108.18  3.000
 419  HN2   N2   C3    109.08  3.000
 419  C1    N2   C3    113.26  3.000
 419  H1B   C1   H1A   107.49  3.000
 419  H1B   C1   H1    107.83  3.000
 419  H1A   C1   H1    107.09  3.000
 419  H1B   C1   N2    114.00  3.000
 419  H1A   C1   N2    111.00  3.000
 419  H1    C1   N2    109.16  3.000
 419  H4B   C4   H4A   107.15  3.000
 419  H4B   C4   H4    108.33  3.000
 419  H4A   C4   H4    108.61  3.000
 419  H4B   C4   C3    111.21  3.000
 419  H4A   C4   C3    110.83  3.000
 419  H4    C4   C3    110.58  3.000
 419  HN7   N7   C8    117.28  3.000
 419  HN7   N7   C5    118.40  3.000
 419  C8    N7   C5    124.02  3.000
 419  H8    C8   C13   111.38  3.000
 419  H8    C8   C9    106.66  3.000
 419  C13   C8   C9    112.18  3.000
 419  H8    C8   N7    106.28  3.000
 419  C13   C8   N7    107.80  3.000
 419  C9    C8   N7    112.42  3.000
 419  C12   C9   C11   108.56  3.000
 419  C12   C9   C10   108.78  3.000
 419  C11   C9   C10   109.68  3.000
 419  C12   C9   C8    107.86  3.000
 419  C11   C9   C8    109.60  3.000
 419  C10   C9   C8    112.27  3.000
 419  H10B  C10  H10A  106.91  3.000
 419  H10B  C10  H10   108.02  3.000
 419  H10A  C10  H10   107.77  3.000
 419  H10B  C10  C9    111.63  3.000
 419  H10A  C10  C9    109.55  3.000
 419  H10   C10  C9    112.73  3.000
 419  H11B  C11  H11A  107.07  3.000
 419  H11B  C11  H11   107.89  3.000
 419  H11A  C11  H11   107.13  3.000
 419  H11B  C11  C9    112.60  3.000
 419  H11A  C11  C9    110.01  3.000
 419  H11   C11  C9    111.88  3.000
 419  H12B  C12  H12A  107.83  3.000
 419  H12B  C12  H12   107.99  3.000
 419  H12A  C12  H12   107.40  3.000
 419  H12B  C12  C9    111.39  3.000
 419  H12A  C12  C9    110.11  3.000
 419  H12   C12  C9    111.94  3.000
 419  N15   C13  O14   121.69  3.000
 419  N15   C13  C8    119.04  3.000
 419  O14   C13  C8    119.27  3.000
 419  C19   N15  C16   109.80  3.000
 419  C19   N15  C13   129.47  3.000
 419  C16   N15  C13   120.71  3.000
 419  H16   C16  C22   110.38  3.000
 419  H16   C16  C17   111.72  3.000
 419  C22   C16  C17   105.53  3.000
 419  H16   C16  N15   109.86  3.000
 419  C22   C16  N15   113.79  3.000
 419  C17   C16  N15   105.42  3.000
 419  H19A  C19  H19   107.61  3.000
 419  H19A  C19  C18   111.14  3.000
 419  H19   C19  C18   112.31  3.000
 419  H19A  C19  N15   110.63  3.000
 419  H19   C19  N15   112.14  3.000
 419  C18   C19  N15   103.03  3.000
 419  H18A  C18  H18   107.79  3.000
 419  H18A  C18  C17   112.84  3.000
 419  H18   C18  C17   110.56  3.000
 419  H18A  C18  C19   111.91  3.000
 419  H18   C18  C19   109.43  3.000
 419  C17   C18  C19   104.28  3.000
 419  H17   C17  C20   109.23  3.000
 419  H17   C17  C18   110.83  3.000
 419  C20   C17  C18   116.33  3.000
 419  H17   C17  C16   109.86  3.000
 419  C20   C17  C16   105.20  3.000
 419  C18   C17  C16   105.06  3.000
 419  H20A  C20  H20   107.15  3.000
 419  H20A  C20  C21   109.62  3.000
 419  H20   C20  C21   113.41  3.000
 419  H20A  C20  C17   110.50  3.000
 419  H20   C20  C17   112.42  3.000
 419  C21   C20  C17   103.76  3.000
 419  H21A  C21  H21   108.15  3.000
 419  H21A  C21  C22   112.78  3.000
 419  H21   C21  C22   109.87  3.000
 419  H21A  C21  C20   113.76  3.000
 419  H21   C21  C20   110.75  3.000
 419  C22   C21  C20   101.43  3.000
 419  H22   C22  N25   108.81  3.000
 419  H22   C22  C21   107.52  3.000
 419  N25   C22  C21   116.66  3.000
 419  H22   C22  C16   108.42  3.000
 419  N25   C22  C16   111.60  3.000
 419  C21   C22  C16   103.45  3.000
 419  HN25  N25  C26   118.98  3.000
 419  HN25  N25  C22   117.44  3.000
 419  C26   N25  C22   123.02  3.000
 419  C28   C26  O27   119.73  3.000
 419  C28   C26  N25   116.94  3.000
 419  O27   C26  N25   123.32  3.000
 419  H28   C28  C35   107.14  3.000
 419  H28   C28  C29   107.32  3.000
 419  C35   C28  C29   112.79  3.000
 419  H28   C28  C26   104.31  3.000
 419  C35   C28  C26   114.87  3.000
 419  C29   C28  C26   109.75  3.000
 419  C34   C29  C30   118.65  3.000
 419  C34   C29  C28   121.87  3.000
 419  C30   C29  C28   119.45  3.000
 419  H30   C30  C31   119.75  3.000
 419  H30   C30  C29   119.50  3.000
 419  C31   C30  C29   120.75  3.000
 419  H31   C31  C32   120.10  3.000
 419  H31   C31  C30   119.75  3.000
 419  C32   C31  C30   120.15  3.000
 419  H32   C32  C33   120.22  3.000
 419  H32   C32  C31   120.27  3.000
 419  C33   C32  C31   119.51  3.000
 419  H33   C33  C34   119.77  3.000
 419  H33   C33  C32   120.09  3.000
 419  C34   C33  C32   120.14  3.000
 419  H34   C34  C33   119.10  3.000
 419  H34   C34  C29   120.11  3.000
 419  C33   C34  C29   120.79  3.000
 419  C40   C35  C36   118.61  3.000
 419  C40   C35  C28   122.42  3.000
 419  C36   C35  C28   118.96  3.000
 419  H36   C36  C37   119.67  3.000
 419  H36   C36  C35   119.41  3.000
 419  C37   C36  C35   120.92  3.000
 419  H37   C37  C38   120.20  3.000
 419  H37   C37  C36   119.80  3.000
 419  C38   C37  C36   120.00  3.000
 419  H38   C38  C39   120.21  3.000
 419  H38   C38  C37   120.24  3.000
 419  C39   C38  C37   119.55  3.000
 419  H39   C39  C40   119.62  3.000
 419  H39   C39  C38   120.06  3.000
 419  C40   C39  C38   120.32  3.000
 419  H40   C40  C39   119.01  3.000
 419  H40   C40  C35   120.39  3.000
 419  C39   C40  C35   120.60  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
 419  CONST_01  C32   C31  C30  C29     0.00   0.0  0
 419  CONST_02  C32   C33  C34  C29     0.00   0.0  0
 419  CONST_03  C33   C34  C29  C30     0.00   0.0  0
 419  CONST_04  C33   C32  C31  C30     0.00   0.0  0
 419  CONST_05  C34   C29  C30  C31     0.00   0.0  0
 419  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 419  CONST_07  C38   C37  C36  C35     0.00   0.0  0
 419  CONST_08  C38   C39  C40  C35     0.00   0.0  0
 419  CONST_09  C39   C40  C35  C36     0.00   0.0  0
 419  CONST_10  C39   C38  C37  C36     0.00   0.0  0
 419  CONST_11  C40   C35  C36  C37     0.00   0.0  0
 419  CONST_12  C40   C39  C38  C37     0.00   0.0  0
 419  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 419  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 419  CONST_15  C37   C36  C35  C28   180.00   0.0  0
 419  CONST_16  C39   C40  C35  C28   180.00   0.0  0
 419  CONST_17  H31   C31  C30  C29   180.00   0.0  0
 419  CONST_18  H33   C33  C34  C29   180.00   0.0  0
 419  CONST_19  H34   C34  C29  C30   180.00   0.0  0
 419  CONST_20  H32   C32  C31  C30   180.00   0.0  0
 419  CONST_21  H30   C30  C31  C32   180.00   0.0  0
 419  CONST_22  H37   C37  C36  C35   180.00   0.0  0
 419  CONST_23  H39   C39  C40  C35   180.00   0.0  0
 419  CONST_24  H40   C40  C35  C36   180.00   0.0  0
 419  CONST_25  H38   C38  C37  C36   180.00   0.0  0
 419  CONST_26  H36   C36  C37  C38   180.00   0.0  0
 419  CONST_27  C16   N15  C13  C8    180.00   0.0  0
 419  CONST_28  C19   N15  C13  C8      0.00   0.0  0
 419  CONST_29  C16   N15  C13  O14     0.00   0.0  0
 419  CONST_30  C19   N15  C13  O14   180.00   0.0  0
 419  CONST_31  O27   C26  N25  C22     0.00   0.0  0
 419  CONST_32  C28   C26  N25  C22   180.00   0.0  0
 419  CONST_33  C8    N7   C5   O6      0.00   0.0  0
 419  CONST_34  C8    N7   C5   C3    180.00   0.0  0
 419  CONST_35  HN7   N7   C5   O6    180.00   0.0  0
 419  CONST_36  HN25  N25  C26  O27   180.00   0.0  0
 419  Var_01    C17   C18  C19  N15   -34.29  30.0  1
 419  Var_02    C18   C19  N15  C16    33.83  30.0  1
 419  Var_03    C22   C21  C20  C17   -43.74  30.0  1
 419  Var_04    C36   C35  C28  C29  -142.82  30.0  2
 419  Var_05    C35   C28  C29  C30    86.53  30.0  3
 419  Var_06    C29   C28  C26  N25  -110.83  30.0  3
 419  Var_07    H1    C1   N2   C3    170.57  30.0  3
 419  Var_08    H10   C10  C9   C8     59.40  30.0  3
 419  Var_09    H11   C11  C9   C8     57.41  30.0  3
 419  Var_10    H12   C12  C9   C8     62.76  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
 419  chir_01  C3   C5   N2   C4   negativ
 419  chir_02  C8   N7   C9   C13  negativ
 419  chir_03  C16  N15  C17  C22  negativ
 419  chir_04  C17  C16  C18  C20  negativ
 419  chir_05  C22  N25  C21  C16  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
 419  plan-1  C28   0.020
 419  plan-1  C29   0.020
 419  plan-1  C30   0.020
 419  plan-1  C31   0.020
 419  plan-1  C32   0.020
 419  plan-1  C33   0.020
 419  plan-1  C34   0.020
 419  plan-1  H30   0.020
 419  plan-1  H31   0.020
 419  plan-1  H32   0.020
 419  plan-1  H33   0.020
 419  plan-1  H34   0.020
 419  plan-2  C28   0.020
 419  plan-2  C35   0.020
 419  plan-2  C36   0.020
 419  plan-2  C37   0.020
 419  plan-2  C38   0.020
 419  plan-2  C39   0.020
 419  plan-2  C40   0.020
 419  plan-2  H36   0.020
 419  plan-2  H37   0.020
 419  plan-2  H38   0.020
 419  plan-2  H39   0.020
 419  plan-2  H40   0.020
 419  plan-3  O6    0.020
 419  plan-3  C5    0.020
 419  plan-3  C3    0.020
 419  plan-3  N7    0.020
 419  plan-3  C8    0.020
 419  plan-3  HN7   0.020
 419  plan-4  C8    0.020
 419  plan-4  C13   0.020
 419  plan-4  O14   0.020
 419  plan-4  N15   0.020
 419  plan-4  C16   0.020
 419  plan-4  C19   0.020
 419  plan-5  C22   0.020
 419  plan-5  N25   0.020
 419  plan-5  C26   0.020
 419  plan-5  O27   0.020
 419  plan-5  C28   0.020
 419  plan-5  HN25  0.020

