# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 12:52:30 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4
#
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
 M90  M90  '(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate'  peptide  95  46  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M90
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
 M90  C1    C  CH1   0  -0.069  -7.0825  -0.6557   2.6178
 M90  N1    N  NH2   0  -0.802  -7.2554  -1.4083   3.8500
 M90  O1    O  O     0  -0.520  -4.5779  -1.4632  -1.3521
 M90  C2    C  CH2   0  -0.433  -7.1353  -1.5968   1.4184
 M90  N2    N  NT    0  -0.475  -5.5870  -0.1485   0.2036
 M90  O2    O  O2    0  -0.487  -3.4065   0.0650  -0.1841
 M90  C3    C  CH2   0  -0.433  -5.7471   0.0816   2.6325
 M90  N3    N  NH1   0  -0.631  -0.2358  -1.3960  -0.4331
 M90  C4    C  CH2   0  -0.322  -6.8614  -0.8415   0.1238
 M90  N4    N  NH1   0  -0.646   2.6293   0.0480   0.9584
 M90  C5    C  CH2   0  -0.324  -5.5091   0.7956   1.3076
 M90  N5    N  N     0  -0.422   8.5944  -2.7816  -3.0300
 M90  O5    O  OH1   0  -0.654   5.2954   0.0656   2.1437
 M90  C6    C  C     0   0.766  -4.5342  -0.5876  -0.5102
 M90  C7    C  CH1   0  -0.070  -2.2389  -0.1562  -0.9463
 M90  C8    C  C     0   0.548  -1.1118  -0.4825   0.0228
 M90  C9    C  CH2   0  -0.556  -1.8908   1.1267  -1.7077
 M90  C10   C  CR6   0   0.135  -2.9973   1.5205  -2.6433
 M90  C11   C  CR16  0  -0.298  -3.0649   0.9897  -3.9290
 M90  C12   C  CR16  0  -0.294  -4.0027   2.3871  -2.2233
 M90  C13   C  CR16  0  -0.242  -4.1126   1.3180  -4.7776
 M90  C14   C  CR16  0  -0.241  -5.0542   2.7165  -3.0681
 M90  C15   C  CR16  0  -0.270  -5.1123   2.1820  -4.3480
 M90  C16   C  CH1   0  -0.209   1.0220  -1.6242   0.2326
 M90  C17   C  CH2   0  -0.570   1.6428  -2.9322  -0.2361
 M90  C18   C  CH3   0  -0.765   1.5911  -5.6834  -0.3349
 M90  C19   C  C     0   0.574   1.9825  -0.4755  -0.0939
 M90  C20   C  CH1   0  -0.135   3.5302   1.1848   0.8666
 M90  C21   C  CH2   0  -0.424   3.2071   2.2170   1.9431
 M90  C22   C  CH1   0  -0.231   1.7597   2.7076   1.9703
 M90  C23   C  CH2   0  -0.426   1.2772   3.2483   0.6247
 M90  C24   C  CH2   0  -0.412   1.6039   3.7741   3.0570
 M90  C25   C  CH2   0  -0.441  -0.1496   3.7841   0.7087
 M90  C26   C  CH2   0  -0.431   0.1792   4.3095   3.1420
 M90  C27   C  CH2   0  -0.424  -0.2904   4.8445   1.7943
 M90  C28   C  CH1   0   0.011   4.9964   0.7287   0.9406
 M90  C29   C  CH2   0  -0.196   5.3577  -0.1132  -0.2720
 M90  C30   C  CR6   0   0.473   7.2888  -1.1651  -1.1529
 M90  C31   C  CR16  0  -0.436   6.5964  -1.7149  -2.2295
 M90  C32   C  CR16  0  -0.067   7.3009  -2.5076  -3.1244
 M90  C33   C  CR16  0  -0.064   9.2433  -2.2462  -1.9967
 M90  C34   C  CR16  0  -0.412   8.6529  -1.4429  -1.0425
 M90  H1    H  HCH1  0   0.192  -7.8703   0.1032   2.4715
 M90  HN1   H  HNH2  0   0.342  -7.2586  -0.7708   4.6375
 M90  HN1A  H  HNH2  0   0.342  -8.1703  -1.8440   3.8513
 M90  H2    H  HCH2  0   0.223  -6.3902  -2.3883   1.5458
 M90  H2A   H  HCH2  0   0.238  -8.1156  -2.0780   1.3565
 M90  H3    H  HCH2  0   0.239  -5.7259   0.8139   3.4445
 M90  H3A   H  HCH2  0   0.223  -4.9383  -0.6331   2.8146
 M90  HN3   H  HNH1  0   0.411  -0.3597  -1.7771  -1.3589
 M90  H4    H  HCH2  0   0.266  -6.8654  -1.5107  -0.7318
 M90  H4A   H  HCH2  0   0.240  -7.6454  -0.0955  -0.0436
 M90  HN4   H  HNH1  0   0.405   2.3464  -0.2513   1.8791
 M90  H5    H  HCH2  0   0.274  -4.5540   1.3109   1.3065
 M90  H5A   H  HCH2  0   0.238  -6.2833   1.5544   1.1548
 M90  HO5   H  HOH1  0   0.443   4.7961  -0.7583   2.1760
 M90  H7    H  HCH1  0   0.284  -2.3892  -0.9731  -1.6555
 M90  H9    H  HCH2  0   0.277  -1.7032   1.9251  -0.9863
 M90  H9A   H  HCH2  0   0.268  -0.9613   0.9602  -2.2577
 M90  H11   H  HCR6  0   0.246  -2.2871   0.3168  -4.2722
 M90  H12   H  HCR6  0   0.243  -3.9607   2.8119  -1.2275
 M90  H13   H  HCR6  0   0.253  -4.1479   0.9018  -5.7762
 M90  H14   H  HCR6  0   0.253  -5.8273   3.3931  -2.7268
 M90  H15   H  HCR6  0   0.254  -5.9282   2.4413  -5.0103
 M90  H16   H  HCH1  0   0.289   0.8419  -1.6843   1.3083
 M90  H17   H  HCH2  0   0.290   2.5723  -3.1044   0.3101
 M90  H17A  H  HCH2  0   0.281   1.8784  -2.8875  -1.3016
 M90  H18   H  HCH3  0   0.265   2.4495  -5.7272   0.3337
 M90  H18A  H  HCH3  0   0.278   1.0145  -6.5998  -0.2245
 M90  H18B  H  HCH3  0   0.265   1.9359  -5.6117  -1.3653
 M90  H20   H  HCH1  0   0.266   3.3795   1.6379  -0.1148
 M90  H21   H  HCH2  0   0.234   3.4638   1.8122   2.9277
 M90  H21A  H  HCH2  0   0.232   3.8743   3.0712   1.7853
 M90  H22   H  HCH1  0   0.216   1.1065   1.8658   2.2354
 M90  H23   H  HCH2  0   0.204   1.9490   4.0502   0.2929
 M90  H23A  H  HCH2  0   0.231   1.3226   2.4688  -0.1400
 M90  H24   H  HCH2  0   0.223   1.9084   3.3629   4.0241
 M90  H24A  H  HCH2  0   0.204   2.2914   4.6024   2.8458
 M90  H25   H  HCH2  0   0.220  -0.4492   4.1921  -0.2606
 M90  H25A  H  HCH2  0   0.217  -0.8305   2.9524   0.9209
 M90  H26   H  HCH2  0   0.207  -0.4895   3.5042   3.4657
 M90  H26A  H  HCH2  0   0.224   0.1161   5.0896   3.9049
 M90  H27   H  HCH2  0   0.206   0.3078   5.7213   1.5216
 M90  H27A  H  HCH2  0   0.223  -1.3268   5.1855   1.8598
 M90  H28   H  HCH1  0   0.251   5.6175   1.6297   0.9280
 M90  H29   H  HCH2  0   0.244   5.1112   0.4284  -1.1905
 M90  H29A  H  HCH2  0   0.221   4.7896  -1.0521  -0.2708
 M90  H31   H  HCR6  0   0.285   5.5421  -1.5449  -2.3960
 M90  H32   H  HCR6  0   0.265   6.7730  -2.9411  -3.9668
 M90  H33   H  HCR6  0   0.265  10.3016  -2.4702  -1.9207
 M90  H34   H  HCR6  0   0.276   9.2356  -1.0374  -0.2258
 M90  O3    O  O     0  -0.458  -0.9931   0.0824   1.0939
 M90  S1    S  S2    0  -0.022   0.5014  -4.3062   0.0858
 M90  O4    O  O     0  -0.479   2.1404  -0.1150  -1.2483
 M90  O6    O  O2    0  -0.458   6.7479  -0.3874  -0.2129

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
 M90  N1   C1    single    1.454  0.020  1.454
 M90  C3   C1    single    1.525  0.020  1.525
 M90  C1   C2    single    1.526  0.020  1.526
 M90  C1   H1    single    0.970  0.020  1.090
 M90  N1   HN1   single    0.890  0.020  1.040
 M90  N1   HN1A  single    0.890  0.020  1.040
 M90  C6   O1    double    1.216  0.020  1.216
 M90  C17  S1    single    1.815  0.020  1.815
 M90  C18  S1    single    1.806  0.020  1.806
 M90  C2   C4    single    1.524  0.020  1.524
 M90  C2   H2    single    0.970  0.020  1.090
 M90  C2   H2A   single    0.970  0.020  1.090
 M90  C5   N2    single    1.455  0.020  1.455
 M90  C4   N2    single    1.453  0.020  1.453
 M90  N2   C6    single    1.346  0.020  1.346
 M90  C6   O2    single    1.343  0.020  1.343
 M90  O2   C7    single    1.412  0.020  1.412
 M90  C3   C5    single    1.524  0.020  1.524
 M90  C3   H3    single    0.970  0.020  1.090
 M90  C3   H3A   single    0.970  0.020  1.090
 M90  C8   N3    single    1.345  0.020  1.345
 M90  N3   C16   single    1.441  0.020  1.441
 M90  N3   HN3   single    0.860  0.020  1.020
 M90  C8   O3    double    1.217  0.020  1.217
 M90  C4   H4    single    0.970  0.020  1.090
 M90  C4   H4A   single    0.970  0.020  1.090
 M90  C19  N4    single    1.342  0.020  1.342
 M90  N4   C20   single    1.453  0.020  1.453
 M90  N4   HN4   single    0.860  0.020  1.020
 M90  O4   C19   double    1.220  0.020  1.220
 M90  C5   H5    single    0.970  0.020  1.090
 M90  C5   H5A   single    0.970  0.020  1.090
 M90  C32  N5    aromatic  1.326  0.020  1.326
 M90  N5   C33   aromatic  1.332  0.020  1.332
 M90  C28  O5    single    1.406  0.020  1.406
 M90  O5   HO5   single    0.850  0.020  0.980
 M90  C29  O6    single    1.418  0.020  1.418
 M90  C30  O6    single    1.335  0.020  1.335
 M90  C7   C9    single    1.532  0.020  1.532
 M90  C7   C8    single    1.522  0.020  1.522
 M90  C7   H7    single    0.970  0.020  1.090
 M90  C10  C9    single    1.502  0.020  1.502
 M90  C9   H9    single    0.970  0.020  1.090
 M90  C9   H9A   single    0.970  0.020  1.090
 M90  C11  C10   aromatic  1.393  0.020  1.393
 M90  C10  C12   aromatic  1.392  0.020  1.392
 M90  C13  C11   aromatic  1.388  0.020  1.388
 M90  C11  H11   single    0.930  0.020  1.080
 M90  C14  C12   aromatic  1.388  0.020  1.388
 M90  C12  H12   single    0.930  0.020  1.080
 M90  C13  C15   aromatic  1.389  0.020  1.389
 M90  C13  H13   single    0.930  0.020  1.080
 M90  C15  C14   aromatic  1.388  0.020  1.388
 M90  C14  H14   single    0.930  0.020  1.080
 M90  C15  H15   single    0.930  0.020  1.080
 M90  C17  C16   single    1.522  0.020  1.522
 M90  C16  C19   single    1.533  0.020  1.533
 M90  C16  H16   single    0.970  0.020  1.090
 M90  C17  H17   single    0.970  0.020  1.090
 M90  C17  H17A  single    0.970  0.020  1.090
 M90  C18  H18   single    0.970  0.020  1.090
 M90  C18  H18A  single    0.970  0.020  1.090
 M90  C18  H18B  single    0.970  0.020  1.090
 M90  C20  C21   single    1.526  0.020  1.526
 M90  C20  C28   single    1.537  0.020  1.537
 M90  C20  H20   single    0.970  0.020  1.090
 M90  C22  C21   single    1.529  0.020  1.529
 M90  C21  H21   single    0.970  0.020  1.090
 M90  C21  H21A  single    0.970  0.020  1.090
 M90  C23  C22   single    1.528  0.020  1.528
 M90  C22  C24   single    1.531  0.020  1.531
 M90  C22  H22   single    0.970  0.020  1.090
 M90  C25  C23   single    1.526  0.020  1.526
 M90  C23  H23   single    0.970  0.020  1.090
 M90  C23  H23A  single    0.970  0.020  1.090
 M90  C26  C24   single    1.524  0.020  1.524
 M90  C24  H24   single    0.970  0.020  1.090
 M90  C24  H24A  single    0.970  0.020  1.090
 M90  C25  C27   single    1.524  0.020  1.524
 M90  C25  H25   single    0.970  0.020  1.090
 M90  C25  H25A  single    0.970  0.020  1.090
 M90  C27  C26   single    1.524  0.020  1.524
 M90  C26  H26   single    0.970  0.020  1.090
 M90  C26  H26A  single    0.970  0.020  1.090
 M90  C27  H27   single    0.970  0.020  1.090
 M90  C27  H27A  single    0.970  0.020  1.090
 M90  C29  C28   single    1.520  0.020  1.520
 M90  C28  H28   single    0.970  0.020  1.090
 M90  C29  H29   single    0.970  0.020  1.090
 M90  C29  H29A  single    0.970  0.020  1.090
 M90  C31  C30   aromatic  1.393  0.020  1.393
 M90  C30  C34   aromatic  1.396  0.020  1.396
 M90  C32  C31   aromatic  1.388  0.020  1.388
 M90  C31  H31   single    0.930  0.020  1.080
 M90  C32  H32   single    0.930  0.020  1.080
 M90  C33  C34   aromatic  1.380  0.020  1.380
 M90  C33  H33   single    0.930  0.020  1.080
 M90  C34  H34   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
 M90  H1    C1   C3    107.09  3.000
 M90  H1    C1   C2    107.18  3.000
 M90  C3    C1   C2    109.64  3.000
 M90  H1    C1   N1    112.54  3.000
 M90  C2    C1   N1    110.05  3.000
 M90  C3    C1   N1    110.24  3.000
 M90  HN1A  N1   HN1   105.47  3.000
 M90  HN1A  N1   C1    109.32  3.000
 M90  HN1   N1   C1    109.47  3.000
 M90  H2A   C2   H2    107.38  3.000
 M90  H2A   C2   C4    109.34  3.000
 M90  H2    C2   C4    109.57  3.000
 M90  H2A   C2   C1    110.30  3.000
 M90  H2    C2   C1    109.33  3.000
 M90  C4    C2   C1    110.85  3.000
 M90  C6    N2   C5    124.92  3.000
 M90  C6    N2   C4    120.10  3.000
 M90  C5    N2   C4    113.47  3.000
 M90  C7    O2   C6    119.16  3.000
 M90  H3A   C3   H3    107.42  3.000
 M90  H3A   C3   C5    109.58  3.000
 M90  H3    C3   C5    109.19  3.000
 M90  H3A   C3   C1    109.44  3.000
 M90  H3    C3   C1    110.35  3.000
 M90  C5    C3   C1    110.78  3.000
 M90  HN3   N3   C16   118.12  3.000
 M90  HN3   N3   C8    119.18  3.000
 M90  C16   N3   C8    121.28  3.000
 M90  H4A   C4   H4    107.26  3.000
 M90  H4A   C4   N2    108.14  3.000
 M90  H4    C4   N2    109.90  3.000
 M90  H4A   C4   C2    109.81  3.000
 M90  H4    C4   C2    111.30  3.000
 M90  N2    C4   C2    110.33  3.000
 M90  HN4   N4   C20   117.62  3.000
 M90  HN4   N4   C19   117.71  3.000
 M90  C20   N4   C19   123.68  3.000
 M90  H5A   C5   H5    107.04  3.000
 M90  H5A   C5   C3    109.61  3.000
 M90  H5    C5   C3    111.16  3.000
 M90  H5A   C5   N2    107.82  3.000
 M90  H5    C5   N2    110.76  3.000
 M90  C3    C5   N2    110.33  3.000
 M90  C33   N5   C32   116.57  3.000
 M90  HO5   O5   C28   108.77  3.000
 M90  O2    C6   N2    111.69  3.000
 M90  O2    C6   O1    123.26  3.000
 M90  N2    C6   O1    125.05  3.000
 M90  H7    C7   C9    109.56  3.000
 M90  H7    C7   C8    110.80  3.000
 M90  C9    C7   C8    109.14  3.000
 M90  H7    C7   O2    110.72  3.000
 M90  C8    C7   O2    107.60  3.000
 M90  C9    C7   O2    108.97  3.000
 M90  C7    C8   O3    122.23  3.000
 M90  C7    C8   N3    114.34  3.000
 M90  O3    C8   N3    123.37  3.000
 M90  H9A   C9   H9    107.32  3.000
 M90  H9A   C9   C10   110.68  3.000
 M90  H9    C9   C10   110.27  3.000
 M90  H9A   C9   C7    108.41  3.000
 M90  H9    C9   C7    108.84  3.000
 M90  C10   C9   C7    111.22  3.000
 M90  C12   C10  C11   118.73  3.000
 M90  C12   C10  C9    120.49  3.000
 M90  C11   C10  C9    120.73  3.000
 M90  H11   C11  C13   119.66  3.000
 M90  H11   C11  C10   119.61  3.000
 M90  C13   C11  C10   120.73  3.000
 M90  H12   C12  C14   119.71  3.000
 M90  H12   C12  C10   119.56  3.000
 M90  C14   C12  C10   120.73  3.000
 M90  H13   C13  C15   120.06  3.000
 M90  H13   C13  C11   119.86  3.000
 M90  C15   C13  C11   120.09  3.000
 M90  H14   C14  C15   120.09  3.000
 M90  H14   C14  C12   119.82  3.000
 M90  C15   C14  C12   120.09  3.000
 M90  H15   C15  C14   120.23  3.000
 M90  H15   C15  C13   120.14  3.000
 M90  C14   C15  C13   119.63  3.000
 M90  H16   C16  C19   110.76  3.000
 M90  H16   C16  C17   108.86  3.000
 M90  C19   C16  C17   108.84  3.000
 M90  H16   C16  N3    108.65  3.000
 M90  C19   C16  N3    109.26  3.000
 M90  C17   C16  N3    110.48  3.000
 M90  H17A  C17  H17   108.11  3.000
 M90  H17A  C17  C16   110.69  3.000
 M90  H17   C17  C16   109.20  3.000
 M90  H17A  C17  S1    109.86  3.000
 M90  H17   C17  S1    109.11  3.000
 M90  C16   C17  S1    109.84  3.000
 M90  H18B  C18  H18A  108.61  3.000
 M90  H18B  C18  H18   109.51  3.000
 M90  H18A  C18  H18   108.75  3.000
 M90  H18B  C18  S1    111.18  3.000
 M90  H18A  C18  S1    107.39  3.000
 M90  H18   C18  S1    111.31  3.000
 M90  C16   C19  O4    120.29  3.000
 M90  C16   C19  N4    115.31  3.000
 M90  O4    C19  N4    124.38  3.000
 M90  H20   C20  C28   107.35  3.000
 M90  H20   C20  C21   108.92  3.000
 M90  C28   C20  C21   111.63  3.000
 M90  H20   C20  N4    107.21  3.000
 M90  C28   C20  N4    110.86  3.000
 M90  C21   C20  N4    110.69  3.000
 M90  H21A  C21  H21   105.97  3.000
 M90  H21A  C21  C22   109.21  3.000
 M90  H21   C21  C22   108.94  3.000
 M90  H21A  C21  C20   107.27  3.000
 M90  H21   C21  C20   109.54  3.000
 M90  C22   C21  C20   115.48  3.000
 M90  H22   C22  C24   107.59  3.000
 M90  H22   C22  C23   107.22  3.000
 M90  C24   C22  C23   110.27  3.000
 M90  H22   C22  C21   108.75  3.000
 M90  C24   C22  C21   109.43  3.000
 M90  C23   C22  C21   113.38  3.000
 M90  H23A  C23  H23   106.51  3.000
 M90  H23A  C23  C25   109.13  3.000
 M90  H23   C23  C25   109.41  3.000
 M90  H23A  C23  C22   110.52  3.000
 M90  H23   C23  C22   109.35  3.000
 M90  C25   C23  C22   111.76  3.000
 M90  H24A  C24  H24   106.24  3.000
 M90  H24A  C24  C26   109.35  3.000
 M90  H24   C24  C26   110.05  3.000
 M90  H24A  C24  C22   109.00  3.000
 M90  H24   C24  C22   109.71  3.000
 M90  C26   C24  C22   112.30  3.000
 M90  H25A  C25  H25   106.53  3.000
 M90  H25A  C25  C27   109.44  3.000
 M90  H25   C25  C27   110.27  3.000
 M90  H25A  C25  C23   108.98  3.000
 M90  H25   C25  C23   109.77  3.000
 M90  C27   C25  C23   111.70  3.000
 M90  H26A  C26  H26   106.45  3.000
 M90  H26A  C26  C27   110.42  3.000
 M90  H26   C26  C27   109.34  3.000
 M90  H26A  C26  C24   110.09  3.000
 M90  H26   C26  C24   109.19  3.000
 M90  C27   C26  C24   111.22  3.000
 M90  H27A  C27  H27   106.43  3.000
 M90  H27A  C27  C26   110.40  3.000
 M90  H27   C27  C26   109.43  3.000
 M90  H27A  C27  C25   110.33  3.000
 M90  H27   C27  C25   109.21  3.000
 M90  C26   C27  C25   110.92  3.000
 M90  H28   C28  C29   108.18  3.000
 M90  H28   C28  C20   107.25  3.000
 M90  C29   C28  C20   110.65  3.000
 M90  H28   C28  O5    106.11  3.000
 M90  C29   C28  O5    111.77  3.000
 M90  C20   C28  O5    112.58  3.000
 M90  H29A  C29  H29   107.93  3.000
 M90  H29A  C29  C28   110.49  3.000
 M90  H29   C29  C28   109.99  3.000
 M90  H29A  C29  O6    110.00  3.000
 M90  H29   C29  O6    110.58  3.000
 M90  C28   C29  O6    107.87  3.000
 M90  C34   C30  C31   117.91  3.000
 M90  C34   C30  O6    117.14  3.000
 M90  C31   C30  O6    124.95  3.000
 M90  H31   C31  C32   119.06  3.000
 M90  H31   C31  C30   122.80  3.000
 M90  C32   C31  C30   118.13  3.000
 M90  H32   C32  C31   118.83  3.000
 M90  H32   C32  N5    116.59  3.000
 M90  C31   C32  N5    124.58  3.000
 M90  H33   C33  C34   119.29  3.000
 M90  H33   C33  N5    116.53  3.000
 M90  C34   C33  N5    124.18  3.000
 M90  H34   C34  C33   120.64  3.000
 M90  H34   C34  C30   120.73  3.000
 M90  C33   C34  C30   118.62  3.000
 M90  C18   S1   C17    99.00  3.000
 M90  C30   O6   C29   118.73  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
 M90  CONST_01  C30  C31  C32  N5     0.00   0.0  0
 M90  CONST_02  C30  C34  C33  N5     0.00   0.0  0
 M90  CONST_03  C15  C13  C11  C10    0.00   0.0  0
 M90  CONST_04  C15  C14  C12  C10    0.00   0.0  0
 M90  CONST_05  C14  C12  C10  C11    0.00   0.0  0
 M90  CONST_06  C14  C15  C13  C11    0.00   0.0  0
 M90  CONST_07  C13  C11  C10  C12    0.00   0.0  0
 M90  CONST_08  C13  C15  C14  C12    0.00   0.0  0
 M90  CONST_09  C33  C34  C30  C31    0.00   0.0  0
 M90  CONST_10  C33  N5   C32  C31    0.00   0.0  0
 M90  CONST_11  C34  C33  N5   C32    0.00   0.0  0
 M90  CONST_12  C34  C30  C31  C32    0.00   0.0  0
 M90  CONST_13  C32  C31  C30  O6   180.00   0.0  0
 M90  CONST_14  C33  C34  C30  O6   180.00   0.0  0
 M90  CONST_15  C13  C11  C10  C9   180.00   0.0  0
 M90  CONST_16  C14  C12  C10  C9   180.00   0.0  0
 M90  CONST_17  H31  C31  C32  N5   180.00   0.0  0
 M90  CONST_18  H34  C34  C33  N5   180.00   0.0  0
 M90  CONST_19  H13  C13  C11  C10  180.00   0.0  0
 M90  CONST_20  H14  C14  C12  C10  180.00   0.0  0
 M90  CONST_21  H12  C12  C10  C11  180.00   0.0  0
 M90  CONST_22  H15  C15  C13  C11  180.00   0.0  0
 M90  CONST_23  H11  C11  C10  C12  180.00   0.0  0
 M90  CONST_24  H32  C32  C31  C30  180.00   0.0  0
 M90  CONST_25  H33  C33  C34  C30  180.00   0.0  0
 M90  CONST_26  C16  N3   C8   O3     0.00   0.0  0
 M90  CONST_27  C20  N4   C19  O4     0.00   0.0  0
 M90  CONST_28  C16  N3   C8   C7   180.00   0.0  0
 M90  CONST_29  C20  N4   C19  C16  180.00   0.0  0
 M90  CONST_30  HN3  N3   C8   O3   180.00   0.0  0
 M90  CONST_31  HN4  N4   C19  O4   180.00   0.0  0
 M90  Var_01    N2   C5   C3   C1   -55.93  30.0  1
 M90  Var_02    N2   C4   C2   C1    55.88  30.0  1
 M90  Var_03    C5   N2   C4   C2   -58.31  30.0  1
 M90  Var_04    C4   N2   C5   C3    58.37  30.0  1
 M90  Var_05    C27  C25  C23  C22   55.49  30.0  1
 M90  Var_06    C27  C26  C24  C22  -55.45  30.0  1
 M90  Var_07    C26  C27  C25  C23  -55.26  30.0  1
 M90  Var_08    C25  C27  C26  C24   54.98  30.0  1
 M90  Var_09    C11  C10  C9   C7   -85.97  30.0  2
 M90  Var_10    C31  C30  O6   C29    1.75  30.0  3
 M90  Var_11    H29  C29  O6   C30  -62.40  30.0  2
 M90  Var_12    H18  C18  S1   C17   63.31  30.0  3
 M90  Var_13    H17  C17  S1   C18  -52.46  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
 M90  chir_01  C1   N1   C3   C2   negativ
 M90  chir_02  C7   O2   C9   C8   negativ
 M90  chir_03  C16  N3   C17  C19  negativ
 M90  chir_04  C20  N4   C21  C28  negativ
 M90  chir_05  C22  C21  C23  C24  positiv
 M90  chir_06  C28  O5   C29  C20  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
 M90  plan-1  C9   0.020
 M90  plan-1  C10  0.020
 M90  plan-1  C11  0.020
 M90  plan-1  C12  0.020
 M90  plan-1  C13  0.020
 M90  plan-1  C14  0.020
 M90  plan-1  C15  0.020
 M90  plan-1  H11  0.020
 M90  plan-1  H12  0.020
 M90  plan-1  H13  0.020
 M90  plan-1  H14  0.020
 M90  plan-1  H15  0.020
 M90  plan-2  N3   0.020
 M90  plan-2  C7   0.020
 M90  plan-2  C8   0.020
 M90  plan-2  C16  0.020
 M90  plan-2  HN3  0.020
 M90  plan-2  O3   0.020
 M90  plan-3  N5   0.020
 M90  plan-3  C30  0.020
 M90  plan-3  C31  0.020
 M90  plan-3  C32  0.020
 M90  plan-3  C33  0.020
 M90  plan-3  C34  0.020
 M90  plan-3  H31  0.020
 M90  plan-3  H32  0.020
 M90  plan-3  H33  0.020
 M90  plan-3  H34  0.020
 M90  plan-3  O6   0.020
 M90  plan-4  N4   0.020
 M90  plan-4  C16  0.020
 M90  plan-4  C19  0.020
 M90  plan-4  C20  0.020
 M90  plan-4  HN4  0.020
 M90  plan-4  O4   0.020
 M90  plan-5  O1   0.020
 M90  plan-5  N2   0.020
 M90  plan-5  O2   0.020
 M90  plan-5  C6   0.020

