# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 07:04:39 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
#
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
 2M1  2M1  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide  peptide  85  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2M1
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
 2M1  C7   C  C     0   0.771   -3.7362   0.2304   0.3259
 2M1  O8   O  O     0  -0.508   -3.3038   1.0839   1.0725
 2M1  O6   O  O2    0  -0.479   -4.8920   0.3233  -0.3367
 2M1  C5   C  CH2   0  -0.239   -5.6602   1.5152  -0.1328
 2M1  C4   C  CR6   0   0.075   -6.9523   1.3377  -0.8707
 2M1  C32  C  CR16  0  -0.284   -7.9500   0.5152  -0.3515
 2M1  C33  C  CR16  0  -0.243   -9.1424   0.3364  -1.0367
 2M1  C1   C  CR16  0  -0.261   -9.3511   0.9814  -2.2505
 2M1  C2   C  CR16  0  -0.241   -8.3625   1.8023  -2.7743
 2M1  C3   C  CR16  0  -0.298   -7.1676   1.9763  -2.0869
 2M1  N9   N  NH1   0  -0.664   -3.1194  -0.9404   0.0730
 2M1  C10  C  CH1   0  -0.197   -1.8048  -1.1983   0.5973
 2M1  C15  C  C     0   0.575   -0.7848  -0.2258   0.0051
 2M1  O31  O  O     0  -0.490   -0.7709   0.0235  -1.1893
 2M1  C11  C  CH2   0  -0.458   -1.3687  -2.6210   0.2475
 2M1  C12  C  CH1   0  -0.239   -2.2158  -3.7339   0.8676
 2M1  C13  C  CH3   0  -0.655   -1.7449  -5.0835   0.3349
 2M1  C14  C  CH3   0  -0.661   -2.1662  -3.7161   2.3917
 2M1  N16  N  NH1   0  -0.623    0.1005   0.2589   0.8898
 2M1  C17  C  CH1   0  -0.251    1.2254   1.0997   0.5397
 2M1  C22  C  C     0   0.596    2.4829   0.2530   0.7390
 2M1  O23  O  O     0  -0.492    2.8940  -0.0110   1.8596
 2M1  C18  C  CH2   0  -0.408    1.2678   2.3720   1.3773
 2M1  C19  C  CH1   0  -0.235    0.0081   3.2355   1.2935
 2M1  C20  C  CH3   0  -0.651    0.1795   4.4659   2.1798
 2M1  C21  C  CH3   0  -0.669   -0.3303   3.6461  -0.1358
 2M1  C41  C  CH2   0  -0.415    5.4080  -0.5171  -0.9585
 2M1  S42  S  S     0   1.197    7.3976   1.3145  -0.6224
 2M1  O43  O  OS    0  -0.691    8.4291   0.2749  -0.6184
 2M1  O44  O  OS    0  -0.691    7.1365   2.0056  -1.8866
 2M1  C45  C  CH3   0  -0.786    7.8088   2.5241   0.6137
 2M1  C25  C  CH1   0  -0.111    4.1200  -1.1696  -0.4530
 2M1  C27  C  CH2   0  -0.406    3.7290  -2.3520  -1.3388
 2M1  C30  C  CH3   0  -0.649    2.1342  -4.1865  -1.9284
 2M1  C29  C  CH3   0  -0.673    2.5338  -3.6428   0.4874
 2M1  N24  N  NH1   0  -0.633    3.0360  -0.2086  -0.3920
 2M1  H1   H  HCH2  0   0.249   -5.8406   1.6659   0.9334
 2M1  H2   H  HCH2  0   0.249   -5.1151   2.3823  -0.5114
 2M1  H47  H  HCR6  0   0.255   -7.7965   0.0162   0.5981
 2M1  H46  H  HCR6  0   0.258   -9.9113  -0.3025  -0.6224
 2M1  H45  H  HCR6  0   0.259  -10.2840   0.8470  -2.7827
 2M1  H44  H  HCR6  0   0.258   -8.5197   2.3075  -3.7184
 2M1  H43  H  HCR6  0   0.256   -6.3983   2.6179  -2.5000
 2M1  H42  H  HNH1  0   0.403   -3.4775  -1.5317  -0.6607
 2M1  H3   H  HCH1  0   0.269   -1.8268  -1.0864   1.6849
 2M1  H36  H  HCH2  0   0.248   -1.3612  -2.7266  -0.8423
 2M1  H37  H  HCH2  0   0.250   -0.3300  -2.7438   0.5715
 2M1  H38  H  HCH1  0   0.227   -3.2572  -3.5957   0.5571
 2M1  H4   H  HCH3  0   0.216   -0.7037  -5.2688   0.6103
 2M1  H5   H  HCH3  0   0.232   -2.3428  -5.8983   0.7455
 2M1  H6   H  HCH3  0   0.229   -1.8147  -5.1324  -0.7531
 2M1  H39  H  HCH3  0   0.234   -2.7778  -4.5189   2.8058
 2M1  H40  H  HCH3  0   0.216   -1.1436  -3.8618   2.7498
 2M1  H41  H  HCH3  0   0.231   -2.5346  -2.7793   2.8125
 2M1  H35  H  HNH1  0   0.402   -0.0164   0.0289   1.8649
 2M1  H7   H  HCH1  0   0.281    1.1147   1.3607  -0.5127
 2M1  H32  H  HCH2  0   0.236    1.4574   2.1091   2.4218
 2M1  H33  H  HCH2  0   0.233    2.1315   2.9589   1.0466
 2M1  H34  H  HCH1  0   0.228   -0.8340   2.6540   1.6821
 2M1  H8   H  HCH3  0   0.213    1.0038   5.0910   1.8280
 2M1  H9   H  HCH3  0   0.226   -0.7230   5.0789   2.1776
 2M1  H10  H  HCH3  0   0.224    0.3904   4.1893   3.2144
 2M1  H11  H  HCH3  0   0.234   -0.6058   2.7933  -0.7565
 2M1  H12  H  HCH3  0   0.227   -1.1766   4.3353  -0.1482
 2M1  H13  H  HCH3  0   0.212    0.5134   4.1515  -0.6127
 2M1  H14  H  HCH2  0   0.296    5.1408   1.4128   0.0178
 2M1  H15  H  HCH2  0   0.299    6.0538   0.2324   0.9775
 2M1  H16  H  HCH1  0   0.216    1.6190  -2.3607  -0.9607
 2M1  H17  H  HCH2  0   0.252    5.2519  -0.1312  -1.9693
 2M1  H18  H  HCH2  0   0.260    6.1793  -1.2870  -1.0196
 2M1  H19  H  HCH3  0   0.294    7.9199   2.0330   1.5776
 2M1  H20  H  HCH3  0   0.311    8.7523   2.9805   0.3175
 2M1  H21  H  HCH3  0   0.294    7.0280   3.2795   0.6592
 2M1  H22  H  HCH1  0   0.263    4.2932  -1.5214   0.5649
 2M1  H23  H  HCH2  0   0.232    4.5599  -3.0654  -1.3391
 2M1  H24  H  HCH2  0   0.230    3.6289  -2.0009  -2.3724
 2M1  H25  H  HCH3  0   0.223    1.1907  -4.6796  -1.6875
 2M1  H26  H  HCH3  0   0.226    2.0523  -3.7951  -2.9441
 2M1  H27  H  HCH3  0   0.216    2.9162  -4.9495  -1.9281
 2M1  H28  H  HCH3  0   0.232    2.6572  -2.8633   1.2403
 2M1  H29  H  HCH3  0   0.225    1.6268  -4.1946   0.7440
 2M1  H30  H  HCH3  0   0.223    3.3742  -4.3355   0.5806
 2M1  H31  H  HNH1  0   0.398    2.6301   0.0768  -1.2703
 2M1  C26  C  CH2   0  -0.617    5.8661   0.5995  -0.0332
 2M1  C28  C  CH1   0  -0.239    2.4465  -3.0786  -0.9276

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
 2M1  O43  S42  double    1.464  0.020  1.464
 2M1  C41  C26  single    1.521  0.020  1.521
 2M1  C41  C25  single    1.530  0.020  1.530
 2M1  C26  S42  single    1.790  0.020  1.790
 2M1  S42  C45  single    1.778  0.020  1.778
 2M1  S42  O44  double    1.464  0.020  1.464
 2M1  C27  C25  single    1.528  0.020  1.528
 2M1  C27  C28  single    1.530  0.020  1.530
 2M1  C30  C28  single    1.525  0.020  1.525
 2M1  C25  N24  single    1.450  0.020  1.450
 2M1  C28  C29  single    1.526  0.020  1.526
 2M1  N24  C22  single    1.341  0.020  1.341
 2M1  O23  C22  double    1.222  0.020  1.222
 2M1  C22  C17  single    1.529  0.020  1.529
 2M1  C17  C18  single    1.524  0.020  1.524
 2M1  C17  N16  single    1.447  0.020  1.447
 2M1  C18  C19  single    1.530  0.020  1.530
 2M1  C19  C21  single    1.525  0.020  1.525
 2M1  C19  C20  single    1.526  0.020  1.526
 2M1  N16  C15  single    1.342  0.020  1.342
 2M1  C15  O31  double    1.220  0.020  1.220
 2M1  C15  C10  single    1.529  0.020  1.529
 2M1  C11  C10  single    1.529  0.020  1.529
 2M1  C11  C12  single    1.530  0.020  1.530
 2M1  C13  C12  single    1.525  0.020  1.525
 2M1  C10  N9   single    1.439  0.020  1.439
 2M1  C12  C14  single    1.525  0.020  1.525
 2M1  N9   C7   single    1.347  0.020  1.347
 2M1  O8   C7   double    1.214  0.020  1.214
 2M1  C7   O6   single    1.336  0.020  1.336
 2M1  O6   C5   single    1.433  0.020  1.433
 2M1  C5   C4   single    1.499  0.020  1.499
 2M1  C4   C32  aromatic  1.393  0.020  1.393
 2M1  C4   C3   aromatic  1.390  0.020  1.390
 2M1  C32  C33  aromatic  1.387  0.020  1.387
 2M1  C3   C2   aromatic  1.390  0.020  1.390
 2M1  C33  C1   aromatic  1.390  0.020  1.390
 2M1  C2   C1   aromatic  1.388  0.020  1.388
 2M1  C5   H1   single    0.970  0.020  1.090
 2M1  C5   H2   single    0.970  0.020  1.090
 2M1  C10  H3   single    0.970  0.020  1.090
 2M1  C13  H4   single    0.970  0.020  1.090
 2M1  C13  H5   single    0.970  0.020  1.090
 2M1  C13  H6   single    0.970  0.020  1.090
 2M1  C17  H7   single    0.970  0.020  1.090
 2M1  C20  H8   single    0.970  0.020  1.090
 2M1  C20  H9   single    0.970  0.020  1.090
 2M1  C20  H10  single    0.970  0.020  1.090
 2M1  C21  H11  single    0.970  0.020  1.090
 2M1  C21  H12  single    0.970  0.020  1.090
 2M1  C21  H13  single    0.970  0.020  1.090
 2M1  C26  H14  single    0.970  0.020  1.090
 2M1  C26  H15  single    0.970  0.020  1.090
 2M1  C28  H16  single    0.970  0.020  1.090
 2M1  C41  H17  single    0.970  0.020  1.090
 2M1  C41  H18  single    0.970  0.020  1.090
 2M1  C45  H19  single    0.970  0.020  1.090
 2M1  C45  H20  single    0.970  0.020  1.090
 2M1  C45  H21  single    0.970  0.020  1.090
 2M1  C25  H22  single    0.970  0.020  1.090
 2M1  C27  H23  single    0.970  0.020  1.090
 2M1  C27  H24  single    0.970  0.020  1.090
 2M1  C30  H25  single    0.970  0.020  1.090
 2M1  C30  H26  single    0.970  0.020  1.090
 2M1  C30  H27  single    0.970  0.020  1.090
 2M1  C29  H28  single    0.970  0.020  1.090
 2M1  C29  H29  single    0.970  0.020  1.090
 2M1  C29  H30  single    0.970  0.020  1.090
 2M1  N24  H31  single    0.860  0.020  1.020
 2M1  C18  H32  single    0.970  0.020  1.090
 2M1  C18  H33  single    0.970  0.020  1.090
 2M1  C19  H34  single    0.970  0.020  1.090
 2M1  N16  H35  single    0.860  0.020  1.020
 2M1  C11  H36  single    0.970  0.020  1.090
 2M1  C11  H37  single    0.970  0.020  1.090
 2M1  C12  H38  single    0.970  0.020  1.090
 2M1  C14  H39  single    0.970  0.020  1.090
 2M1  C14  H40  single    0.970  0.020  1.090
 2M1  C14  H41  single    0.970  0.020  1.090
 2M1  N9   H42  single    0.860  0.020  1.020
 2M1  C3   H43  single    0.930  0.020  1.080
 2M1  C2   H44  single    0.930  0.020  1.080
 2M1  C1   H45  single    0.930  0.020  1.080
 2M1  C33  H46  single    0.930  0.020  1.080
 2M1  C32  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
 2M1  N9   C7   O6   111.32  3.000
 2M1  O6   C7   O8   124.38  3.000
 2M1  N9   C7   O8   124.30  3.000
 2M1  C5   O6   C7   116.83  3.000
 2M1  H2   C5   H1   108.15  3.000
 2M1  H2   C5   C4   110.72  3.000
 2M1  H1   C5   C4   110.78  3.000
 2M1  H2   C5   O6   110.10  3.000
 2M1  H1   C5   O6   110.02  3.000
 2M1  C4   C5   O6   107.08  3.000
 2M1  C3   C4   C32  119.09  3.000
 2M1  C3   C4   C5   120.65  3.000
 2M1  C32  C4   C5   120.25  3.000
 2M1  H47  C32  C33  119.69  3.000
 2M1  H47  C32  C4   119.80  3.000
 2M1  C33  C32  C4   120.51  3.000
 2M1  H46  C33  C1   120.10  3.000
 2M1  H46  C33  C32  119.86  3.000
 2M1  C1   C33  C32  120.04  3.000
 2M1  H45  C1   C2   120.12  3.000
 2M1  H45  C1   C33  120.07  3.000
 2M1  C2   C1   C33  119.81  3.000
 2M1  H44  C2   C3   119.87  3.000
 2M1  H44  C2   C1   120.13  3.000
 2M1  C3   C2   C1   120.00  3.000
 2M1  H43  C3   C2   119.74  3.000
 2M1  H43  C3   C4   119.71  3.000
 2M1  C2   C3   C4   120.56  3.000
 2M1  H42  N9   C10  118.99  3.000
 2M1  H42  N9   C7   118.93  3.000
 2M1  C10  N9   C7   120.38  3.000
 2M1  H3   C10  C11  109.18  3.000
 2M1  H3   C10  C15  109.49  3.000
 2M1  C11  C10  C15  108.25  3.000
 2M1  H3   C10  N9   109.01  3.000
 2M1  C11  C10  N9   110.13  3.000
 2M1  C15  C10  N9   110.76  3.000
 2M1  N16  C15  O31  124.33  3.000
 2M1  O31  C15  C10  121.12  3.000
 2M1  N16  C15  C10  114.48  3.000
 2M1  H37  C11  H36  106.09  3.000
 2M1  H37  C11  C12  108.89  3.000
 2M1  H36  C11  C12  109.70  3.000
 2M1  H37  C11  C10  107.90  3.000
 2M1  H36  C11  C10  108.63  3.000
 2M1  C12  C11  C10  115.23  3.000
 2M1  H38  C12  C14  108.22  3.000
 2M1  H38  C12  C13  107.82  3.000
 2M1  C14  C12  C13  110.44  3.000
 2M1  H38  C12  C11  108.65  3.000
 2M1  C14  C12  C11  112.25  3.000
 2M1  C13  C12  C11  109.34  3.000
 2M1  H6   C13  H5   107.86  3.000
 2M1  H6   C13  H4   107.74  3.000
 2M1  H5   C13  H4   107.50  3.000
 2M1  H6   C13  C12  111.59  3.000
 2M1  H5   C13  C12  111.11  3.000
 2M1  H4   C13  C12  110.86  3.000
 2M1  H41  C14  H40  107.69  3.000
 2M1  H41  C14  H39  107.23  3.000
 2M1  H40  C14  H39  107.57  3.000
 2M1  H41  C14  C12  112.62  3.000
 2M1  H40  C14  C12  110.87  3.000
 2M1  H39  C14  C12  110.64  3.000
 2M1  H35  N16  C17  117.15  3.000
 2M1  H35  N16  C15  118.58  3.000
 2M1  C17  N16  C15  124.26  3.000
 2M1  H7   C17  C18  109.49  3.000
 2M1  H7   C17  C22  110.00  3.000
 2M1  C18  C17  C22  111.58  3.000
 2M1  H7   C17  N16  107.08  3.000
 2M1  C18  C17  N16  111.94  3.000
 2M1  C22  C17  N16  106.62  3.000
 2M1  N24  C22  O23  124.07  3.000
 2M1  O23  C22  C17  121.04  3.000
 2M1  N24  C22  C17  114.83  3.000
 2M1  H33  C18  H32  106.29  3.000
 2M1  H33  C18  C19  109.29  3.000
 2M1  H32  C18  C19  109.32  3.000
 2M1  H33  C18  C17  107.66  3.000
 2M1  H32  C18  C17  109.21  3.000
 2M1  C19  C18  C17  114.73  3.000
 2M1  H34  C19  C21  107.76  3.000
 2M1  H34  C19  C20  107.97  3.000
 2M1  C21  C19  C20  110.62  3.000
 2M1  H34  C19  C18  108.31  3.000
 2M1  C20  C19  C18  109.32  3.000
 2M1  C21  C19  C18  112.71  3.000
 2M1  H10  C20  H9   107.71  3.000
 2M1  H10  C20  H8   107.72  3.000
 2M1  H9   C20  H8   107.58  3.000
 2M1  H10  C20  C19  111.59  3.000
 2M1  H9   C20  C19  111.03  3.000
 2M1  H8   C20  C19  111.04  3.000
 2M1  H13  C21  H12  107.55  3.000
 2M1  H13  C21  H11  107.96  3.000
 2M1  H12  C21  H11  106.95  3.000
 2M1  H13  C21  C19  111.23  3.000
 2M1  H12  C21  C19  110.66  3.000
 2M1  H11  C21  C19  112.27  3.000
 2M1  H18  C41  H17  107.34  3.000
 2M1  H18  C41  C25  108.22  3.000
 2M1  H17  C41  C25  109.63  3.000
 2M1  H18  C41  C26  109.82  3.000
 2M1  H17  C41  C26  110.27  3.000
 2M1  C25  C41  C26  111.45  3.000
 2M1  C45  S42  O44  108.69  3.000
 2M1  O44  S42  O43  117.58  3.000
 2M1  C45  S42  O43  108.56  3.000
 2M1  O44  S42  C26  108.67  3.000
 2M1  C45  S42  C26  103.94  3.000
 2M1  O43  S42  C26  108.55  3.000
 2M1  H21  C45  H20  110.01  3.000
 2M1  H21  C45  H19  110.49  3.000
 2M1  H20  C45  H19  109.99  3.000
 2M1  H21  C45  S42  109.62  3.000
 2M1  H20  C45  S42  107.24  3.000
 2M1  H19  C45  S42  109.43  3.000
 2M1  H22  C25  N24  107.05  3.000
 2M1  H22  C25  C27  109.38  3.000
 2M1  N24  C25  C27  110.23  3.000
 2M1  H22  C25  C41  108.20  3.000
 2M1  N24  C25  C41  111.14  3.000
 2M1  C27  C25  C41  110.73  3.000
 2M1  H24  C27  H23  106.11  3.000
 2M1  H24  C27  C25  108.79  3.000
 2M1  H23  C27  C25  108.07  3.000
 2M1  H24  C27  C28  109.20  3.000
 2M1  H23  C27  C28  109.06  3.000
 2M1  C25  C27  C28  115.22  3.000
 2M1  H27  C30  H26  107.72  3.000
 2M1  H27  C30  H25  107.64  3.000
 2M1  H26  C30  H25  107.61  3.000
 2M1  H27  C30  C28  111.13  3.000
 2M1  H26  C30  C28  111.44  3.000
 2M1  H25  C30  C28  111.12  3.000
 2M1  H30  C29  H29  107.35  3.000
 2M1  H30  C29  H28  107.88  3.000
 2M1  H29  C29  H28  107.02  3.000
 2M1  H30  C29  C28  110.94  3.000
 2M1  H29  C29  C28  110.93  3.000
 2M1  H28  C29  C28  112.48  3.000
 2M1  H31  N24  C25  116.86  3.000
 2M1  H31  N24  C22  118.10  3.000
 2M1  C25  N24  C22  124.89  3.000
 2M1  H15  C26  H14  108.77  3.000
 2M1  H15  C26  S42  106.98  3.000
 2M1  H14  C26  S42  106.64  3.000
 2M1  H15  C26  C41  111.61  3.000
 2M1  H14  C26  C41  112.06  3.000
 2M1  S42  C26  C41  110.53  3.000
 2M1  H16  C28  C29  108.27  3.000
 2M1  H16  C28  C30  107.54  3.000
 2M1  C29  C28  C30  110.58  3.000
 2M1  H16  C28  C27  108.28  3.000
 2M1  C29  C28  C27  112.13  3.000
 2M1  C30  C28  C27  109.89  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
 2M1  CONST_01  C1   C33  C32  C4      0.00   0.0  0
 2M1  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 2M1  CONST_03  C2   C3   C4   C32     0.00   0.0  0
 2M1  CONST_04  C2   C1   C33  C32     0.00   0.0  0
 2M1  CONST_05  C3   C4   C32  C33     0.00   0.0  0
 2M1  CONST_06  C3   C2   C1   C33     0.00   0.0  0
 2M1  CONST_07  C33  C32  C4   C5    180.00   0.0  0
 2M1  CONST_08  C2   C3   C4   C5    180.00   0.0  0
 2M1  CONST_09  H46  C33  C32  C4    180.00   0.0  0
 2M1  CONST_10  H44  C2   C3   C4    180.00   0.0  0
 2M1  CONST_11  H43  C3   C4   C32   180.00   0.0  0
 2M1  CONST_12  H45  C1   C33  C32   180.00   0.0  0
 2M1  CONST_13  H47  C32  C33  C1    180.00   0.0  0
 2M1  CONST_14  C17  N16  C15  C10   180.00   0.0  0
 2M1  CONST_15  C17  N16  C15  O31     0.00   0.0  0
 2M1  CONST_16  C25  N24  C22  C17   180.00   0.0  0
 2M1  CONST_17  C25  N24  C22  O23     0.00   0.0  0
 2M1  CONST_18  H35  N16  C15  C10     0.00   0.0  0
 2M1  CONST_19  H31  N24  C22  C17     0.00   0.0  0
 2M1  Var_01    C32  C4   C5   O6     75.83  30.0  2
 2M1  Var_02    C4   C5   O6   C7   -175.00  30.0  3
 2M1  Var_03    C10  N9   C7   O8     -6.06  30.0  1
 2M1  Var_04    N9   C7   O6   C5    178.86  30.0  1
 2M1  Var_05    C13  C12  C11  C10   174.97  30.0  3
 2M1  Var_06    C21  C19  C18  C17   -56.87  30.0  3
 2M1  Var_07    O43  S42  C26  C41   -61.84  30.0  3
 2M1  Var_08    C25  C41  C26  S42   178.42  30.0  2
 2M1  Var_09    C30  C28  C27  C25   177.18  30.0  3
 2M1  Var_10    H4   C13  C12  C11    61.56  30.0  3
 2M1  Var_11    H39  C14  C12  C11  -179.99  30.0  3
 2M1  Var_12    H11  C21  C19  C18    65.89  30.0  3
 2M1  Var_13    H8   C20  C19  C18    63.03  30.0  3
 2M1  Var_14    H19  C45  S42  C26    59.48  30.0  3
 2M1  Var_15    H25  C30  C28  C27  -176.62  30.0  3
 2M1  Var_16    H28  C29  C28  C27    62.69  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
 2M1  chir_01  C10  C15  C11  N9   positiv
 2M1  chir_02  C17  N16  C18  C22  negativ
 2M1  chir_03  C25  N24  C41  C27  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
 2M1  plan-1  C5   0.020
 2M1  plan-1  C4   0.020
 2M1  plan-1  C32  0.020
 2M1  plan-1  C33  0.020
 2M1  plan-1  C1   0.020
 2M1  plan-1  C2   0.020
 2M1  plan-1  C3   0.020
 2M1  plan-1  H47  0.020
 2M1  plan-1  H46  0.020
 2M1  plan-1  H45  0.020
 2M1  plan-1  H44  0.020
 2M1  plan-1  H43  0.020
 2M1  plan-2  C10  0.020
 2M1  plan-2  C15  0.020
 2M1  plan-2  O31  0.020
 2M1  plan-2  N16  0.020
 2M1  plan-2  C17  0.020
 2M1  plan-2  H35  0.020
 2M1  plan-3  C17  0.020
 2M1  plan-3  C22  0.020
 2M1  plan-3  O23  0.020
 2M1  plan-3  C25  0.020
 2M1  plan-3  N24  0.020
 2M1  plan-3  H31  0.020
 2M1  plan-4  C7   0.020
 2M1  plan-4  O8   0.020
 2M1  plan-4  O6   0.020
 2M1  plan-4  N9   0.020

