# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 16:33:04 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)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)CN4C=CC=CC4=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
 M91  M91  '(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate'  peptide  95  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_M91
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
 M91  C1    C  CH1   0  -0.070  -8.3401  -1.9593   1.5909
 M91  N1    N  NH2   0  -0.801  -8.7409  -3.2340   2.1655
 M91  O1    O  O     0  -0.520  -5.2318  -0.4493  -1.8336
 M91  C2    C  CH2   0  -0.434  -8.1910  -2.0909   0.0795
 M91  N2    N  NT    0  -0.477  -6.4333  -0.3920   0.0944
 M91  O2    O  O2    0  -0.489  -4.2471   0.0193   0.1368
 M91  C3    C  CH2   0  -0.432  -7.0168  -1.5019   2.1938
 M91  N3    N  NH1   0  -0.629  -0.7820  -0.3979  -0.5129
 M91  C4    C  CH2   0  -0.314  -7.6796  -0.7942  -0.5325
 M91  N4    N  NH1   0  -0.635   2.5942   0.1454   0.4634
 M91  C5    C  CH2   0  -0.317  -6.5276  -0.2181   1.5351
 M91  N5    N  NR6   0  -0.494   5.8006  -1.9800  -1.3215
 M91  O5    O  OH1   0  -0.675   5.1551  -0.9042   1.2387
 M91  C6    C  C     0   0.768  -5.3076  -0.2836  -0.6319
 M91  C7    C  CH1   0  -0.073  -3.0419   0.4035  -0.4836
 M91  C8    C  C     0   0.535  -1.9096  -0.3398   0.2165
 M91  C9    C  CH2   0  -0.539  -2.8504   1.9171  -0.3116
 M91  C10   C  CR6   0   0.122  -4.0061   2.6872  -0.8843
 M91  C11   C  CR16  0  -0.293  -5.0851   3.0505  -0.0833
 M91  C12   C  CR16  0  -0.292  -4.0375   3.0152  -2.2373
 M91  C13   C  CR16  0  -0.237  -6.1709   3.7293  -0.6205
 M91  C14   C  CR16  0  -0.243  -5.1185   3.6961  -2.7779
 M91  C15   C  CR16  0  -0.270  -6.1905   4.0543  -1.9698
 M91  C16   C  CH1   0  -0.229   0.4711  -0.8898  -0.0074
 M91  C17   C  CH2   0  -0.540   0.8263  -2.2736  -0.5572
 M91  C19   C  C     0   0.559   1.5882   0.0711  -0.4162
 M91  C20   C  CH1   0  -0.127   3.8276   0.8857   0.2665
 M91  C21   C  CH2   0  -0.401   4.0152   1.8489   1.4395
 M91  C22   C  CH1   0  -0.252   5.2370   2.7637   1.3767
 M91  C23   C  CH2   0  -0.410   5.2735   3.6496   2.6241
 M91  C24   C  CH2   0  -0.426   5.2587   3.6337   0.1188
 M91  C25   C  CH2   0  -0.433   6.4577   4.6098   2.6185
 M91  C26   C  CH2   0  -0.428   6.4405   4.5991   0.1105
 M91  C27   C  CH2   0  -0.430   6.4602   5.4718   1.3607
 M91  C28   C  CH1   0   0.050   4.9985  -0.0975   0.0996
 M91  C29   C  CH2   0  -0.387   4.8239  -0.9041  -1.1886
 M91  C30   C  CR6   0   0.580   5.5133  -3.2008  -0.7240
 M91  C31   C  CR16  0  -0.444   6.4825  -4.2315  -0.9503
 M91  C32   C  CR16  0  -0.116   7.6226  -3.9966  -1.6543
 M91  C33   C  CR16  0  -0.401   7.8772  -2.7196  -2.1998
 M91  C34   C  CR16  0   0.060   6.9448  -1.7522  -2.0138
 M91  H1    H  HCH1  0   0.192  -9.0804  -1.1622   1.7783
 M91  HN1   H  HNH2  0   0.342  -8.8943  -3.1211   3.1607
 M91  HN1A  H  HNH2  0   0.342  -9.6393  -3.5047   1.7830
 M91  H2    H  HCH2  0   0.223  -7.4956  -2.9049  -0.1477
 M91  H2A   H  HCH2  0   0.238  -9.1521  -2.3456  -0.3760
 M91  H3    H  HCH2  0   0.239  -7.1269  -1.3298   3.2681
 M91  H3A   H  HCH2  0   0.224  -6.2685  -2.2896   2.0636
 M91  HN3   H  HNH1  0   0.404  -0.7885  -0.0635  -1.4650
 M91  H4    H  HCH2  0   0.266  -7.5351  -0.8994  -1.6038
 M91  H4A   H  HCH2  0   0.236  -8.4154   0.0028  -0.3800
 M91  HN4   H  HNH1  0   0.405   2.4877  -0.3300   1.3471
 M91  H5    H  HCH2  0   0.273  -5.5706   0.0847   1.9468
 M91  H5A   H  HCH2  0   0.234  -7.2365   0.5933   1.7349
 M91  HO5   H  HOH1  0   0.448   4.6347  -1.7125   1.1251
 M91  H7    H  HCH1  0   0.283  -3.0551   0.1498  -1.5473
 M91  H9    H  HCH2  0   0.271  -2.7355   2.1430   0.7518
 M91  H9A   H  HCH2  0   0.268  -1.9184   2.2094  -0.8001
 M91  H11   H  HCR6  0   0.244  -5.0761   2.8052   0.9721
 M91  H12   H  HCR6  0   0.245  -3.2057   2.7378  -2.8747
 M91  H13   H  HCR6  0   0.252  -7.0002   4.0076   0.0172
 M91  H14   H  HCR6  0   0.253  -5.1238   3.9493  -3.8304
 M91  H15   H  HCR6  0   0.253  -7.0343   4.5865  -2.3896
 M91  H16   H  HCH1  0   0.293   0.4000  -0.9436   1.0806
 M91  H17   H  HCH2  0   0.278   1.8168  -2.5679  -0.2019
 M91  H17A  H  HCH2  0   0.274   0.8539  -2.2443  -1.6493
 M91  H18   H  HCH3  0   0.263   0.3363  -4.8602  -1.8883
 M91  H18A  H  HCH3  0   0.260   1.3460  -5.1381  -0.4511
 M91  H18B  H  HCH3  0   0.277  -0.2859  -5.8163  -0.5363
 M91  H20   H  HCH1  0   0.262   3.7187   1.4552  -0.6585
 M91  H21   H  HCH2  0   0.234   3.1165   2.4715   1.4995
 M91  H21A  H  HCH2  0   0.230   4.0518   1.2714   2.3690
 M91  H22   H  HCH1  0   0.217   6.1478   2.1508   1.3852
 M91  H23   H  HCH2  0   0.206   4.3412   4.2260   2.6717
 M91  H23A  H  HCH2  0   0.225   5.2969   3.0236   3.5210
 M91  H24   H  HCH2  0   0.227   5.2912   3.0151  -0.7824
 M91  H24A  H  HCH2  0   0.209   4.3215   4.2021   0.0696
 M91  H25   H  HCH2  0   0.226   6.4347   5.2374   3.5129
 M91  H25A  H  HCH2  0   0.208   7.3906   4.0368   2.6641
 M91  H26   H  HCH2  0   0.209   7.3730   4.0259   0.0589
 M91  H26A  H  HCH2  0   0.226   6.4081   5.2195  -0.7884
 M91  H27   H  HCH2  0   0.208   5.5776   6.1204   1.3642
 M91  H27A  H  HCH2  0   0.226   7.3322   6.1304   1.3511
 M91  H28   H  HCH1  0   0.248   5.9177   0.4906   0.0030
 M91  H29   H  HCH2  0   0.289   4.9312  -0.2411  -2.0461
 M91  H29A  H  HCH2  0   0.280   3.8335  -1.3521  -1.2518
 M91  H31   H  HCR6  0   0.276   6.2758  -5.2034  -0.5234
 M91  H32   H  HCR6  0   0.281   8.3400  -4.7943  -1.7971
 M91  H33   H  HCR6  0   0.279   8.7745  -2.5055  -2.7597
 M91  H34   H  HCR6  0   0.309   7.0614  -0.7545  -2.4132
 M91  O3    O  O     0  -0.469  -2.0162  -0.7775   1.3464
 M91  S1    S  S2    0  -0.022  -0.3894  -3.5037  -0.0148
 M91  O4    O  O     0  -0.478   1.5547   0.6536  -1.4885
 M91  O6    O  O     0  -0.538   4.4824  -3.3424  -0.0549
 M91  C18   C  CH3   0  -0.763   0.3309  -4.9604  -0.8038

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
 M91  C1   N1    single    1.455  0.020  1.455
 M91  C1   C2    single    1.524  0.020  1.524
 M91  C1   C3    single    1.524  0.020  1.524
 M91  O1   C6    double    1.215  0.020  1.215
 M91  S1   C17   single    1.813  0.020  1.813
 M91  S1   C18   single    1.806  0.020  1.806
 M91  C2   C4    single    1.522  0.020  1.522
 M91  N2   C4    single    1.452  0.020  1.452
 M91  N2   C5    single    1.454  0.020  1.454
 M91  N2   C6    single    1.344  0.020  1.344
 M91  O2   C6    single    1.344  0.020  1.344
 M91  O2   C7    single    1.409  0.020  1.409
 M91  C3   C5    single    1.524  0.020  1.524
 M91  N3   C8    single    1.344  0.020  1.344
 M91  N3   C16   single    1.438  0.020  1.438
 M91  O3   C8    double    1.216  0.020  1.216
 M91  N4   C19   single    1.338  0.020  1.338
 M91  N4   C20   single    1.452  0.020  1.452
 M91  O4   C19   double    1.221  0.020  1.221
 M91  N5   C29   single    1.459  0.020  1.459
 M91  N5   C30   single    1.389  0.020  1.389
 M91  N5   C34   single    1.357  0.020  1.357
 M91  O5   C28   single    1.405  0.020  1.405
 M91  O6   C30   double    1.237  0.020  1.237
 M91  C7   C8    single    1.525  0.020  1.525
 M91  C7   C9    single    1.535  0.020  1.535
 M91  C9   C10   single    1.502  0.020  1.502
 M91  C10  C11   aromatic  1.392  0.020  1.392
 M91  C10  C12   aromatic  1.393  0.020  1.393
 M91  C11  C13   aromatic  1.389  0.020  1.389
 M91  C12  C14   aromatic  1.387  0.020  1.387
 M91  C13  C15   aromatic  1.388  0.020  1.388
 M91  C14  C15   aromatic  1.389  0.020  1.389
 M91  C16  C17   single    1.531  0.020  1.531
 M91  C16  C19   single    1.529  0.020  1.529
 M91  C20  C21   single    1.529  0.020  1.529
 M91  C20  C28   single    1.538  0.020  1.538
 M91  C21  C22   single    1.528  0.020  1.528
 M91  C22  C23   single    1.530  0.020  1.530
 M91  C22  C24   single    1.530  0.020  1.530
 M91  C23  C25   single    1.525  0.020  1.525
 M91  C24  C26   single    1.526  0.020  1.526
 M91  C25  C27   single    1.525  0.020  1.525
 M91  C26  C27   single    1.525  0.020  1.525
 M91  C28  C29   single    1.530  0.020  1.530
 M91  C30  C31   single    1.433  0.020  1.433
 M91  C31  C32   double    1.360  0.020  1.360
 M91  C32  C33   single    1.412  0.020  1.412
 M91  C33  C34   double    1.356  0.020  1.356
 M91  C1   H1    single    0.970  0.020  1.090
 M91  N1   HN1   single    0.890  0.020  1.040
 M91  N1   HN1A  single    0.890  0.020  1.040
 M91  C2   H2    single    0.970  0.020  1.090
 M91  C2   H2A   single    0.970  0.020  1.090
 M91  C3   H3    single    0.970  0.020  1.090
 M91  C3   H3A   single    0.970  0.020  1.090
 M91  N3   HN3   single    0.860  0.020  1.020
 M91  C4   H4    single    0.970  0.020  1.090
 M91  C4   H4A   single    0.970  0.020  1.090
 M91  N4   HN4   single    0.860  0.020  1.020
 M91  C5   H5    single    0.970  0.020  1.090
 M91  C5   H5A   single    0.970  0.020  1.090
 M91  O5   HO5   single    0.850  0.020  0.980
 M91  C7   H7    single    0.970  0.020  1.090
 M91  C9   H9    single    0.970  0.020  1.090
 M91  C9   H9A   single    0.970  0.020  1.090
 M91  C11  H11   single    0.930  0.020  1.080
 M91  C12  H12   single    0.930  0.020  1.080
 M91  C13  H13   single    0.930  0.020  1.080
 M91  C14  H14   single    0.930  0.020  1.080
 M91  C15  H15   single    0.930  0.020  1.080
 M91  C16  H16   single    0.970  0.020  1.090
 M91  C17  H17   single    0.970  0.020  1.090
 M91  C17  H17A  single    0.970  0.020  1.090
 M91  C18  H18   single    0.970  0.020  1.090
 M91  C18  H18A  single    0.970  0.020  1.090
 M91  C18  H18B  single    0.970  0.020  1.090
 M91  C20  H20   single    0.970  0.020  1.090
 M91  C21  H21   single    0.970  0.020  1.090
 M91  C21  H21A  single    0.970  0.020  1.090
 M91  C22  H22   single    0.970  0.020  1.090
 M91  C23  H23   single    0.970  0.020  1.090
 M91  C23  H23A  single    0.970  0.020  1.090
 M91  C24  H24   single    0.970  0.020  1.090
 M91  C24  H24A  single    0.970  0.020  1.090
 M91  C25  H25   single    0.970  0.020  1.090
 M91  C25  H25A  single    0.970  0.020  1.090
 M91  C26  H26   single    0.970  0.020  1.090
 M91  C26  H26A  single    0.970  0.020  1.090
 M91  C27  H27   single    0.970  0.020  1.090
 M91  C27  H27A  single    0.970  0.020  1.090
 M91  C28  H28   single    0.970  0.020  1.090
 M91  C29  H29   single    0.970  0.020  1.090
 M91  C29  H29A  single    0.970  0.020  1.090
 M91  C31  H31   single    0.930  0.020  1.080
 M91  C32  H32   single    0.930  0.020  1.080
 M91  C33  H33   single    0.930  0.020  1.080
 M91  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
 M91  H1    C1   C3    107.36  3.000
 M91  H1    C1   C2    107.23  3.000
 M91  C3    C1   C2    109.46  3.000
 M91  H1    C1   N1    112.39  3.000
 M91  C3    C1   N1    110.24  3.000
 M91  C2    C1   N1    110.06  3.000
 M91  HN1A  N1   HN1   105.45  3.000
 M91  HN1A  N1   C1    109.23  3.000
 M91  HN1   N1   C1    109.39  3.000
 M91  H2A   C2   H2    107.38  3.000
 M91  H2A   C2   C4    109.04  3.000
 M91  H2    C2   C4    109.67  3.000
 M91  H2A   C2   C1    110.31  3.000
 M91  H2    C2   C1    109.40  3.000
 M91  C4    C2   C1    110.97  3.000
 M91  C6    N2   C5    125.45  3.000
 M91  C6    N2   C4    120.52  3.000
 M91  C5    N2   C4    113.91  3.000
 M91  C7    O2   C6    118.98  3.000
 M91  H3A   C3   H3    107.40  3.000
 M91  H3A   C3   C5    109.60  3.000
 M91  H3    C3   C5    108.93  3.000
 M91  H3A   C3   C1    109.31  3.000
 M91  H3    C3   C1    110.39  3.000
 M91  C5    C3   C1    111.13  3.000
 M91  HN3   N3   C16   116.79  3.000
 M91  HN3   N3   C8    119.48  3.000
 M91  C16   N3   C8    123.71  3.000
 M91  H4A   C4   H4    107.29  3.000
 M91  H4A   C4   N2    108.36  3.000
 M91  H4    C4   N2    109.79  3.000
 M91  H4A   C4   C2    109.76  3.000
 M91  H4    C4   C2    111.02  3.000
 M91  N2    C4   C2    110.53  3.000
 M91  HN4   N4   C20   116.65  3.000
 M91  HN4   N4   C19   118.04  3.000
 M91  C20   N4   C19   125.29  3.000
 M91  H5A   C5   H5    107.14  3.000
 M91  H5A   C5   C3    109.71  3.000
 M91  H5    C5   C3    110.75  3.000
 M91  H5A   C5   N2    108.13  3.000
 M91  H5    C5   N2    110.62  3.000
 M91  C3    C5   N2    110.39  3.000
 M91  C34   N5   C30   122.78  3.000
 M91  C34   N5   C29   119.16  3.000
 M91  C30   N5   C29   118.06  3.000
 M91  HO5   O5   C28   108.93  3.000
 M91  O2    C6   N2    111.71  3.000
 M91  O2    C6   O1    123.15  3.000
 M91  N2    C6   O1    125.13  3.000
 M91  H7    C7   C9    109.83  3.000
 M91  H7    C7   C8    110.03  3.000
 M91  C9    C7   C8    109.67  3.000
 M91  H7    C7   O2    110.77  3.000
 M91  C9    C7   O2    109.04  3.000
 M91  C8    C7   O2    107.47  3.000
 M91  C7    C8   O3    122.47  3.000
 M91  C7    C8   N3    113.26  3.000
 M91  O3    C8   N3    124.20  3.000
 M91  H9A   C9   H9    106.87  3.000
 M91  H9A   C9   C10   110.41  3.000
 M91  H9    C9   C10   110.23  3.000
 M91  H9A   C9   C7    108.68  3.000
 M91  H9    C9   C7    109.02  3.000
 M91  C10   C9   C7    111.51  3.000
 M91  C12   C10  C11   118.69  3.000
 M91  C12   C10  C9    120.56  3.000
 M91  C11   C10  C9    120.71  3.000
 M91  H11   C11  C13   119.60  3.000
 M91  H11   C11  C10   119.66  3.000
 M91  C13   C11  C10   120.73  3.000
 M91  H12   C12  C14   119.63  3.000
 M91  H12   C12  C10   119.59  3.000
 M91  C14   C12  C10   120.78  3.000
 M91  H13   C13  C15   120.11  3.000
 M91  H13   C13  C11   119.79  3.000
 M91  C15   C13  C11   120.10  3.000
 M91  H14   C14  C15   120.10  3.000
 M91  H14   C14  C12   119.83  3.000
 M91  C15   C14  C12   120.07  3.000
 M91  H15   C15  C14   120.18  3.000
 M91  H15   C15  C13   120.21  3.000
 M91  C14   C15  C13   119.61  3.000
 M91  H16   C16  C19   110.19  3.000
 M91  H16   C16  C17   109.18  3.000
 M91  C19   C16  C17   107.61  3.000
 M91  H16   C16  N3    108.09  3.000
 M91  C19   C16  N3    109.13  3.000
 M91  C17   C16  N3    112.65  3.000
 M91  H17A  C17  H17   108.02  3.000
 M91  H17A  C17  C16   109.91  3.000
 M91  H17   C17  C16   109.70  3.000
 M91  H17A  C17  S1    109.52  3.000
 M91  H17   C17  S1    109.14  3.000
 M91  C16   C17  S1    110.51  3.000
 M91  C16   C19  O4    120.98  3.000
 M91  C16   C19  N4    114.10  3.000
 M91  O4    C19  N4    124.85  3.000
 M91  H20   C20  C28   108.52  3.000
 M91  H20   C20  C21   109.48  3.000
 M91  C28   C20  C21   113.11  3.000
 M91  H20   C20  N4    107.22  3.000
 M91  C28   C20  N4    109.61  3.000
 M91  C21   C20  N4    108.74  3.000
 M91  H21A  C21  H21   106.31  3.000
 M91  H21A  C21  C22   108.91  3.000
 M91  H21   C21  C22   108.56  3.000
 M91  H21A  C21  C20   108.85  3.000
 M91  H21   C21  C20   107.42  3.000
 M91  C22   C21  C20   116.34  3.000
 M91  H22   C22  C24   108.19  3.000
 M91  H22   C22  C23   107.28  3.000
 M91  C24   C22  C23   109.92  3.000
 M91  H22   C22  C21   109.21  3.000
 M91  C24   C22  C21   112.69  3.000
 M91  C23   C22  C21   109.40  3.000
 M91  H23A  C23  H23   106.46  3.000
 M91  H23A  C23  C25   110.29  3.000
 M91  H23   C23  C25   109.23  3.000
 M91  H23A  C23  C22   109.73  3.000
 M91  H23   C23  C22   108.62  3.000
 M91  C25   C23  C22   112.34  3.000
 M91  H24A  C24  H24   106.35  3.000
 M91  H24A  C24  C26   109.48  3.000
 M91  H24   C24  C26   109.29  3.000
 M91  H24A  C24  C22   108.63  3.000
 M91  H24   C24  C22   110.88  3.000
 M91  C26   C24  C22   112.04  3.000
 M91  H25A  C25  H25   106.51  3.000
 M91  H25A  C25  C27   109.18  3.000
 M91  H25   C25  C27   110.51  3.000
 M91  H25A  C25  C23   109.38  3.000
 M91  H25   C25  C23   110.02  3.000
 M91  C27   C25  C23   111.12  3.000
 M91  H26A  C26  H26   106.46  3.000
 M91  H26A  C26  C27   110.49  3.000
 M91  H26   C26  C27   109.09  3.000
 M91  H26A  C26  C24   109.92  3.000
 M91  H26   C26  C24   109.17  3.000
 M91  C27   C26  C24   111.57  3.000
 M91  H27A  C27  H27   106.62  3.000
 M91  H27A  C27  C26   110.37  3.000
 M91  H27   C27  C26   109.34  3.000
 M91  H27A  C27  C25   110.44  3.000
 M91  H27   C27  C25   109.31  3.000
 M91  C26   C27  C25   110.66  3.000
 M91  H28   C28  C29   107.73  3.000
 M91  H28   C28  C20   107.77  3.000
 M91  C29   C28  C20   109.97  3.000
 M91  H28   C28  O5    106.63  3.000
 M91  C29   C28  O5    113.13  3.000
 M91  C20   C28  O5    111.35  3.000
 M91  H29A  C29  H29   107.12  3.000
 M91  H29A  C29  C28   111.69  3.000
 M91  H29   C29  C28   109.31  3.000
 M91  H29A  C29  N5    107.47  3.000
 M91  H29   C29  N5    108.13  3.000
 M91  C28   C29  N5    112.90  3.000
 M91  C31   C30  O6    124.53  3.000
 M91  C31   C30  N5    115.11  3.000
 M91  O6    C30  N5    120.36  3.000
 M91  H31   C31  C32   121.31  3.000
 M91  H31   C31  C30   117.05  3.000
 M91  C32   C31  C30   121.63  3.000
 M91  H32   C32  C33   119.74  3.000
 M91  H32   C32  C31   119.77  3.000
 M91  C33   C32  C31   120.49  3.000
 M91  H33   C33  C34   120.08  3.000
 M91  H33   C33  C32   122.00  3.000
 M91  C34   C33  C32   117.91  3.000
 M91  H34   C34  C33   122.24  3.000
 M91  H34   C34  N5    115.76  3.000
 M91  C33   C34  N5    122.00  3.000
 M91  C18   S1   C17    98.57  3.000
 M91  H18B  C18  H18A  108.68  3.000
 M91  H18B  C18  H18   108.65  3.000
 M91  H18A  C18  H18   109.44  3.000
 M91  H18B  C18  S1    107.51  3.000
 M91  H18A  C18  S1    111.21  3.000
 M91  H18   C18  S1    111.27  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
 M91  CONST_01  C15  C13  C11  C10    0.00   0.0  0
 M91  CONST_02  C15  C14  C12  C10    0.00   0.0  0
 M91  CONST_03  C14  C12  C10  C11    0.00   0.0  0
 M91  CONST_04  C14  C15  C13  C11    0.00   0.0  0
 M91  CONST_05  C13  C11  C10  C12    0.00   0.0  0
 M91  CONST_06  C13  C15  C14  C12    0.00   0.0  0
 M91  CONST_07  C34  N5   C30  C31    0.00   0.0  0
 M91  CONST_08  C13  C11  C10  C9   180.00   0.0  0
 M91  CONST_09  C14  C12  C10  C9   180.00   0.0  0
 M91  CONST_10  C34  N5   C30  O6   180.00   0.0  0
 M91  CONST_11  C31  C30  N5   C29  180.00   0.0  0
 M91  CONST_12  H13  C13  C11  C10  180.00   0.0  0
 M91  CONST_13  H14  C14  C12  C10  180.00   0.0  0
 M91  CONST_14  H12  C12  C10  C11  180.00   0.0  0
 M91  CONST_15  H15  C15  C13  C11  180.00   0.0  0
 M91  CONST_16  H11  C11  C10  C12  180.00   0.0  0
 M91  CONST_17  C29  N5   C30  O6     0.00   0.0  0
 M91  CONST_18  C16  N3   C8   O3     0.00   0.0  0
 M91  CONST_19  C20  N4   C19  O4     0.00   0.0  0
 M91  CONST_20  C16  N3   C8   C7   180.00   0.0  0
 M91  CONST_21  C20  N4   C19  C16  180.00   0.0  0
 M91  CONST_22  HN3  N3   C8   O3   180.00   0.0  0
 M91  CONST_23  HN4  N4   C19  O4   180.00   0.0  0
 M91  Var_01    N2   C4   C2   C1    55.63  30.0  1
 M91  Var_02    N2   C5   C3   C1   -55.35  30.0  1
 M91  Var_03    C5   N2   C4   C2   -57.47  30.0  1
 M91  Var_04    C4   N2   C5   C3    57.26  30.0  1
 M91  Var_05    C27  C25  C23  C22   56.03  30.0  1
 M91  Var_06    C27  C26  C24  C22  -55.64  30.0  1
 M91  Var_07    C26  C27  C25  C23  -55.48  30.0  1
 M91  Var_08    C25  C27  C26  C24   55.48  30.0  1
 M91  Var_09    C11  C10  C9   C7    92.71  30.0  2
 M91  Var_10    C30  N5   C29  C28   85.89  30.0  3
 M91  Var_11    H18  C18  S1   C17  -63.04  30.0  3
 M91  Var_12    H17  C17  S1   C18  -58.68  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
 M91  chir_01  C1   N1   C2   C3   positiv
 M91  chir_02  C7   O2   C8   C9   positiv
 M91  chir_03  C16  N3   C17  C19  negativ
 M91  chir_04  C20  N4   C21  C28  negativ
 M91  chir_05  C22  C21  C23  C24  positiv
 M91  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
 M91  plan-1  N5   0.020
 M91  plan-1  C29  0.020
 M91  plan-1  C30  0.020
 M91  plan-1  C31  0.020
 M91  plan-1  C32  0.020
 M91  plan-1  C33  0.020
 M91  plan-1  C34  0.020
 M91  plan-1  H31  0.020
 M91  plan-1  H32  0.020
 M91  plan-1  H33  0.020
 M91  plan-1  H34  0.020
 M91  plan-1  O6   0.020
 M91  plan-2  C9   0.020
 M91  plan-2  C10  0.020
 M91  plan-2  C11  0.020
 M91  plan-2  C12  0.020
 M91  plan-2  C13  0.020
 M91  plan-2  C14  0.020
 M91  plan-2  C15  0.020
 M91  plan-2  H11  0.020
 M91  plan-2  H12  0.020
 M91  plan-2  H13  0.020
 M91  plan-2  H14  0.020
 M91  plan-2  H15  0.020
 M91  plan-3  N4   0.020
 M91  plan-3  C16  0.020
 M91  plan-3  C19  0.020
 M91  plan-3  C20  0.020
 M91  plan-3  HN4  0.020
 M91  plan-3  O4   0.020
 M91  plan-4  N3   0.020
 M91  plan-4  C7   0.020
 M91  plan-4  C8   0.020
 M91  plan-4  C16  0.020
 M91  plan-4  HN3  0.020
 M91  plan-4  O3   0.020
 M91  plan-5  O1   0.020
 M91  plan-5  N2   0.020
 M91  plan-5  O2   0.020
 M91  plan-5  C6   0.020

