# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 20:39:22 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N~2~-acetyl-N-[(1S,3S,4S)-4-({[(5S)-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]carbonyl}amino)-1-benzyl-3-hydroxy-5-phenylpentyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4
#
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
 MU1  MU1  N~2~-acetyl-N-[(1S,3S,4S)-4-({[(5S)-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]carbonyl}amino)-1-benzyl-3-hydroxy-5-phenylpentyl]-L-valinamide  ligand  92  48  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MU1
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
 MU1  O1    O  O     0  -0.501  -3.5955   3.6654   2.8379
 MU1  C3    C  C     0   0.525  -4.4541   3.2161   2.0906
 MU1  C2    C  CH3   0  -0.777  -5.7078   3.9853   1.7595
 MU1  N1    N  NH1   0  -0.626  -4.3449   2.0167   1.4915
 MU1  C10   C  CH1   0  -0.183  -3.1593   1.2030   1.5849
 MU1  C13   C  CH1   0  -0.229  -3.2659   0.1353   2.6971
 MU1  C14   C  CH3   0  -0.666  -4.2320  -0.9949   2.3605
 MU1  C15   C  CH3   0  -0.670  -1.8973  -0.4035   3.0933
 MU1  C11   C  C     0   0.584  -2.9144   0.6044   0.2020
 MU1  O2    O  O     0  -0.473  -3.8424   0.2567  -0.5073
 MU1  N3    N  NH1   0  -0.636  -1.6195   0.4830  -0.1488
 MU1  C12   C  CH1   0  -0.082  -1.1810   0.1934  -1.5033
 MU1  C22   C  CH2   0  -0.532  -0.6921   1.4970  -2.1611
 MU1  C20   C  CR6   0   0.156  -1.7563   2.5570  -2.1507
 MU1  C21   C  CR16  0  -0.302  -2.7024   2.6173  -3.1713
 MU1  C16   C  CR16  0  -0.238  -3.7378   3.5405  -3.1298
 MU1  C17   C  CR16  0  -0.272  -3.8478   4.4203  -2.0603
 MU1  C18   C  CR16  0  -0.233  -2.9094   4.3741  -1.0392
 MU1  C19   C  CR16  0  -0.319  -1.8728   3.4520  -1.0900
 MU1  C23   C  CH2   0  -0.479  -0.0900  -0.8747  -1.5125
 MU1  C24   C  CH1   0   0.039  -0.6086  -2.3065  -1.3966
 MU1  O4    O  OH1   0  -0.651  -1.4949  -2.4935  -0.3152
 MU1  C25   C  CH1   0  -0.096   0.5399  -3.3321  -1.3694
 MU1  C29   C  CH2   0  -0.542   0.0204  -4.7719  -1.3645
 MU1  C4    C  CR6   0   0.161   1.1364  -5.7762  -1.4095
 MU1  C5    C  CR16  0  -0.323   1.5726  -6.4133  -0.2511
 MU1  C6    C  CR16  0  -0.240   2.6293  -7.3143  -0.2875
 MU1  C7    C  CR16  0  -0.273   3.2674  -7.5906  -1.4891
 MU1  C8    C  CR16  0  -0.240   2.8394  -6.9626  -2.6524
 MU1  C9    C  CR16  0  -0.305   1.7824  -6.0643  -2.6101
 MU1  N4    N  NH1   0  -0.647   1.4049  -3.1082  -0.2250
 MU1  C26   C  C     0   0.537   2.5550  -2.4203  -0.2833
 MU1  O5    O  O     0  -0.455   3.0693  -2.0074  -1.3044
 MU1  C27   C  CR15  0  -0.138   3.1552  -2.0904   1.0906
 MU1  C32   C  CH2   0  -0.326   2.2767  -1.0801   1.8229
 MU1  O28   O  O     0  -0.450   4.3591  -1.3724   0.8867
 MU1  C30   C  CR5   0   0.701   4.0768  -0.0606   0.8023
 MU1  O30   O  O     0  -0.447   4.8779   0.7549   0.4378
 MU1  N31   N  NR5   0  -0.623   2.7882   0.1357   1.2204
 MU1  C33   C  CR6   0   0.396   2.1385   1.3716   1.3063
 MU1  C38   C  CR16  0  -0.335   1.2269   1.5901   2.3393
 MU1  C37   C  CR16  0  -0.246   0.5346   2.7888   2.4172
 MU1  C36   C  CR16  0  -0.301   0.7577   3.7893   1.4847
 MU1  C34   C  CR16  0  -0.312   2.3407   2.3631   0.3517
 MU1  C35   C  CR6   0  -0.039   1.6628   3.5760   0.4462
 MU1  C39   C  C     0   0.367   1.9076   4.6103  -0.6067
 MU1  O39   O  O     0  -0.383   2.6500   4.3723  -1.5345
 MU1  C40   C  CH3   0  -0.798   1.2019   5.9305  -0.4812
 MU1  H21A  H  HCH3  0   0.264  -5.4396   4.8578   1.1617
 MU1  H22   H  HCH3  0   0.249  -6.4390   3.4042   1.2009
 MU1  H23   H  HCH3  0   0.265  -6.1725   4.3480   2.6750
 MU1  HN1   H  HNH1  0   0.398  -5.0608   1.7204   0.8470
 MU1  H10   H  HCH1  0   0.256  -2.3318   1.8692   1.8434
 MU1  H13   H  HCH1  0   0.252  -3.6623   0.6731   3.5637
 MU1  H141  H  HCH3  0   0.221  -3.8420  -1.6396   1.5710
 MU1  H142  H  HCH3  0   0.235  -4.3928  -1.6174   3.2416
 MU1  H143  H  HCH3  0   0.232  -5.2054  -0.6217   2.0406
 MU1  H151  H  HCH3  0   0.253  -1.9910  -1.1576   3.8744
 MU1  H152  H  HCH3  0   0.190  -1.3823  -0.8743   2.2540
 MU1  H153  H  HCH3  0   0.237  -1.2552   0.3893   3.4796
 MU1  HN3   H  HNH1  0   0.369  -0.9412   0.9433   0.4422
 MU1  H12   H  HCH1  0   0.275  -2.0509  -0.1653  -2.0554
 MU1  H221  H  HCH2  0   0.243   0.2048   1.8433  -1.6362
 MU1  H222  H  HCH2  0   0.267  -0.3874   1.2723  -3.1850
 MU1  H21   H  HCR6  0   0.246  -2.6315   1.9303  -4.0070
 MU1  H16   H  HCR6  0   0.253  -4.4616   3.5722  -3.9341
 MU1  H17   H  HCR6  0   0.254  -4.6566   5.1385  -2.0258
 MU1  H18   H  HCR6  0   0.250  -2.9795   5.0573  -0.2022
 MU1  H19   H  HCR6  0   0.241  -1.1491   3.4273  -0.2839
 MU1  H231  H  HCH2  0   0.266   0.4781  -0.8030  -2.4427
 MU1  H232  H  HCH2  0   0.214   0.6264  -0.6485  -0.7144
 MU1  H24   H  HCH1  0   0.251  -1.1986  -2.5177  -2.2945
 MU1  HO4   H  HOH1  0   0.435  -1.1059  -2.1284   0.4847
 MU1  H25   H  HCH1  0   0.272   1.1424  -3.1826  -2.2672
 MU1  H291  H  HCH2  0   0.259  -0.5990  -4.9340  -0.4792
 MU1  H292  H  HCH2  0   0.264  -0.6351  -4.8935  -2.2301
 MU1  H5    H  HCR6  0   0.246   1.0774  -6.2070   0.6912
 MU1  H6    H  HCR6  0   0.253   2.9523  -7.8020   0.6235
 MU1  H7    H  HCR6  0   0.254   4.0904  -8.2927  -1.5199
 MU1  H8    H  HCR6  0   0.253   3.3282  -7.1739  -3.5950
 MU1  H9    H  HCR6  0   0.247   1.4529  -5.5817  -3.5235
 MU1  HN4   H  HNH1  0   0.408   1.1060  -3.4755   0.6665
 MU1  H27   H  HCR5  0   0.330   3.3591  -2.9854   1.6785
 MU1  H321  H  HCH2  0   0.248   1.2140  -1.2145   1.6227
 MU1  H322  H  HCH2  0   0.308   2.4333  -1.1067   2.9039
 MU1  H38   H  HCR6  0   0.296   1.0709   0.8382   3.1015
 MU1  H37   H  HCR6  0   0.283  -0.1735   2.9458   3.2205
 MU1  H36   H  HCR6  0   0.284   0.2193   4.7233   1.5738
 MU1  H34   H  HCR6  0   0.289   3.0165   2.1993  -0.4744
 MU1  H401  H  HCH3  0   0.263   0.1218   5.7982  -0.5754
 MU1  H402  H  HCH3  0   0.272   1.3846   6.3870   0.4919
 MU1  H403  H  HCH3  0   0.278   1.5340   6.6111  -1.2613

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
 MU1  O1   C3    double    1.224  0.020  1.224
 MU1  C3   N1    single    1.345  0.020  1.345
 MU1  C3   C2    single    1.508  0.020  1.508
 MU1  C2   H21A  single    0.970  0.020  1.090
 MU1  C2   H22   single    0.970  0.020  1.090
 MU1  C2   H23   single    0.970  0.020  1.090
 MU1  N1   C10   single    1.441  0.020  1.441
 MU1  N1   HN1   single    0.860  0.020  1.020
 MU1  C10  C11   single    1.527  0.020  1.527
 MU1  C10  C13   single    1.545  0.020  1.545
 MU1  C10  H10   single    0.970  0.020  1.090
 MU1  C13  C14   single    1.524  0.020  1.524
 MU1  C13  C15   single    1.523  0.020  1.523
 MU1  C13  H13   single    0.970  0.020  1.090
 MU1  C14  H141  single    0.970  0.020  1.090
 MU1  C14  H142  single    0.970  0.020  1.090
 MU1  C14  H143  single    0.970  0.020  1.090
 MU1  C15  H151  single    0.970  0.020  1.090
 MU1  C15  H152  single    0.970  0.020  1.090
 MU1  C15  H153  single    0.970  0.020  1.090
 MU1  C11  N3    single    1.347  0.020  1.347
 MU1  C11  O2    double    1.219  0.020  1.219
 MU1  N3   C12   single    1.453  0.020  1.453
 MU1  N3   HN3   single    0.890  0.020  1.040
 MU1  C12  C23   single    1.527  0.020  1.527
 MU1  C12  C22   single    1.540  0.020  1.540
 MU1  C12  H12   single    0.970  0.020  1.090
 MU1  C22  C20   single    1.502  0.020  1.502
 MU1  C22  H221  single    0.970  0.020  1.090
 MU1  C22  H222  single    0.970  0.020  1.090
 MU1  C20  C19   aromatic  1.393  0.020  1.393
 MU1  C20  C21   aromatic  1.393  0.020  1.393
 MU1  C21  C16   aromatic  1.388  0.020  1.388
 MU1  C21  H21   single    0.930  0.020  1.080
 MU1  C16  C17   aromatic  1.389  0.020  1.389
 MU1  C16  H16   single    0.930  0.020  1.080
 MU1  C17  C18   aromatic  1.388  0.020  1.388
 MU1  C17  H17   single    0.930  0.020  1.080
 MU1  C18  C19   aromatic  1.388  0.020  1.388
 MU1  C18  H18   single    0.930  0.020  1.080
 MU1  C19  H19   single    0.930  0.020  1.080
 MU1  C23  C24   single    1.527  0.020  1.527
 MU1  C23  H231  single    0.970  0.020  1.090
 MU1  C23  H232  single    0.970  0.020  1.090
 MU1  C24  O4    single    1.411  0.020  1.411
 MU1  C24  C25   single    1.540  0.020  1.540
 MU1  C24  H24   single    0.970  0.020  1.090
 MU1  O4   HO4   single    0.850  0.020  0.980
 MU1  C25  C29   single    1.531  0.020  1.531
 MU1  C25  N4    single    1.452  0.020  1.452
 MU1  C25  H25   single    0.970  0.020  1.090
 MU1  C29  C4    single    1.502  0.020  1.502
 MU1  C29  H291  single    0.970  0.020  1.090
 MU1  C29  H292  single    0.970  0.020  1.090
 MU1  C4   C5    aromatic  1.392  0.020  1.392
 MU1  C4   C9    aromatic  1.394  0.020  1.394
 MU1  C5   C6    aromatic  1.389  0.020  1.389
 MU1  C5   H5    single    0.930  0.020  1.080
 MU1  C6   C7    aromatic  1.388  0.020  1.388
 MU1  C6   H6    single    0.930  0.020  1.080
 MU1  C7   C8    aromatic  1.390  0.020  1.390
 MU1  C7   H7    single    0.930  0.020  1.080
 MU1  C8   C9    aromatic  1.388  0.020  1.388
 MU1  C8   H8    single    0.930  0.020  1.080
 MU1  C9   H9    single    0.930  0.020  1.080
 MU1  N4   C26   single    1.341  0.020  1.341
 MU1  N4   HN4   single    0.860  0.020  1.020
 MU1  C26  C27   single    1.535  0.020  1.535
 MU1  C26  O5    double    1.216  0.020  1.216
 MU1  C27  O28   single    1.417  0.020  1.417
 MU1  C27  C32   single    1.526  0.020  1.526
 MU1  C27  H27   single    0.970  0.020  1.090
 MU1  C32  N31   single    1.450  0.020  1.450
 MU1  C32  H321  single    0.970  0.020  1.090
 MU1  C32  H322  single    0.970  0.020  1.090
 MU1  O28  C30   single    1.344  0.020  1.344
 MU1  C30  O30   double    1.200  0.020  1.200
 MU1  C30  N31   single    1.369  0.020  1.369
 MU1  N31  C33   single    1.399  0.020  1.399
 MU1  C33  C38   aromatic  1.395  0.020  1.395
 MU1  C33  C34   aromatic  1.391  0.020  1.391
 MU1  C38  C37   aromatic  1.386  0.020  1.386
 MU1  C38  H38   single    0.930  0.020  1.080
 MU1  C37  C36   aromatic  1.386  0.020  1.386
 MU1  C37  H37   single    0.930  0.020  1.080
 MU1  C36  C35   aromatic  1.394  0.020  1.394
 MU1  C36  H36   single    0.930  0.020  1.080
 MU1  C34  C35   aromatic  1.393  0.020  1.393
 MU1  C34  H34   single    0.930  0.020  1.080
 MU1  C35  C39   single    1.496  0.020  1.496
 MU1  C39  C40   single    1.502  0.020  1.502
 MU1  C39  O39   double    1.212  0.020  1.212
 MU1  C40  H401  single    0.970  0.020  1.090
 MU1  C40  H402  single    0.970  0.020  1.090
 MU1  C40  H403  single    0.970  0.020  1.090

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
 MU1  N1    C3   C2    115.13  3.000
 MU1  C2    C3   O1    122.02  3.000
 MU1  N1    C3   O1    122.84  3.000
 MU1  H23   C2   H22   108.82  3.000
 MU1  H23   C2   H21A  107.41  3.000
 MU1  H22   C2   H21A  108.12  3.000
 MU1  H23   C2   C3    109.89  3.000
 MU1  H22   C2   C3    113.52  3.000
 MU1  H21A  C2   C3    108.90  3.000
 MU1  HN1   N1   C10   117.38  3.000
 MU1  HN1   N1   C3    119.29  3.000
 MU1  C10   N1   C3    122.79  3.000
 MU1  H10   C10  C11   109.37  3.000
 MU1  H10   C10  C13   107.64  3.000
 MU1  C11   C10  C13   113.09  3.000
 MU1  H10   C10  N1    107.09  3.000
 MU1  C13   C10  N1    112.34  3.000
 MU1  C11   C10  N1    107.14  3.000
 MU1  H13   C13  C15   107.06  3.000
 MU1  H13   C13  C14   108.04  3.000
 MU1  C15   C13  C14   111.38  3.000
 MU1  H13   C13  C10   104.79  3.000
 MU1  C15   C13  C10   111.69  3.000
 MU1  C14   C13  C10   113.39  3.000
 MU1  H143  C14  H142  107.50  3.000
 MU1  H143  C14  H141  107.99  3.000
 MU1  H142  C14  H141  107.45  3.000
 MU1  H143  C14  C13   112.13  3.000
 MU1  H142  C14  C13   109.77  3.000
 MU1  H141  C14  C13   111.79  3.000
 MU1  H153  C15  H152  107.94  3.000
 MU1  H153  C15  H151  107.44  3.000
 MU1  H152  C15  H151  107.05  3.000
 MU1  H153  C15  C13   111.34  3.000
 MU1  H152  C15  C13   112.12  3.000
 MU1  H151  C15  C13   110.72  3.000
 MU1  N3    C11  O2    123.69  3.000
 MU1  O2    C11  C10   121.12  3.000
 MU1  N3    C11  C10   115.18  3.000
 MU1  HN3   N3   C12   115.69  3.000
 MU1  HN3   N3   C11   116.86  3.000
 MU1  C12   N3   C11   123.43  3.000
 MU1  H12   C12  C23   109.68  3.000
 MU1  H12   C12  C22   108.38  3.000
 MU1  C23   C12  C22   111.27  3.000
 MU1  H12   C12  N3    107.26  3.000
 MU1  C22   C12  N3    108.98  3.000
 MU1  C23   C12  N3    111.14  3.000
 MU1  H222  C22  H221  106.62  3.000
 MU1  H222  C22  C20   110.46  3.000
 MU1  H221  C22  C20   110.71  3.000
 MU1  H222  C22  C12   108.36  3.000
 MU1  H221  C22  C12   108.84  3.000
 MU1  C20   C22  C12   111.69  3.000
 MU1  C19   C20  C21   118.25  3.000
 MU1  C21   C20  C22   120.45  3.000
 MU1  C19   C20  C22   121.20  3.000
 MU1  H21   C21  C16   119.56  3.000
 MU1  H21   C21  C20   119.53  3.000
 MU1  C16   C21  C20   120.91  3.000
 MU1  H16   C16  C17   120.03  3.000
 MU1  H16   C16  C21   119.75  3.000
 MU1  C17   C16  C21   120.22  3.000
 MU1  H17   C17  C18   120.27  3.000
 MU1  H17   C17  C16   120.26  3.000
 MU1  C18   C17  C16   119.47  3.000
 MU1  H18   C18  C19   119.72  3.000
 MU1  H18   C18  C17   120.27  3.000
 MU1  C19   C18  C17   120.01  3.000
 MU1  H19   C19  C18   119.11  3.000
 MU1  H19   C19  C20   119.74  3.000
 MU1  C18   C19  C20   121.15  3.000
 MU1  H232  C23  H231  105.47  3.000
 MU1  H232  C23  C24   111.11  3.000
 MU1  H231  C23  C24   107.62  3.000
 MU1  H232  C23  C12   108.56  3.000
 MU1  H231  C23  C12   109.32  3.000
 MU1  C24   C23  C12   114.37  3.000
 MU1  H24   C24  C25   106.73  3.000
 MU1  H24   C24  O4    105.34  3.000
 MU1  C25   C24  O4    111.51  3.000
 MU1  H24   C24  C23   107.55  3.000
 MU1  C25   C24  C23   111.87  3.000
 MU1  O4    C24  C23   113.32  3.000
 MU1  HO4   O4   C24   109.47  3.000
 MU1  H25   C25  N4    107.36  3.000
 MU1  H25   C25  C29   108.59  3.000
 MU1  N4    C25  C29   110.17  3.000
 MU1  H25   C25  C24   107.81  3.000
 MU1  N4    C25  C24   110.83  3.000
 MU1  C29   C25  C24   111.92  3.000
 MU1  H292  C29  H291  106.58  3.000
 MU1  H292  C29  C4    110.34  3.000
 MU1  H291  C29  C4    110.26  3.000
 MU1  H292  C29  C25   107.80  3.000
 MU1  H291  C29  C25   109.55  3.000
 MU1  C4    C29  C25   112.12  3.000
 MU1  C9    C4   C5    118.49  3.000
 MU1  C9    C4   C29   120.56  3.000
 MU1  C5    C4   C29   120.92  3.000
 MU1  H5    C5   C6    119.58  3.000
 MU1  H5    C5   C4    119.54  3.000
 MU1  C6    C5   C4    120.89  3.000
 MU1  H6    C6   C7    120.10  3.000
 MU1  H6    C6   C5    119.80  3.000
 MU1  C7    C6   C5    120.10  3.000
 MU1  H7    C7   C8    120.24  3.000
 MU1  H7    C7   C6    120.22  3.000
 MU1  C8    C7   C6    119.54  3.000
 MU1  H8    C8   C9    119.79  3.000
 MU1  H8    C8   C7    120.11  3.000
 MU1  C9    C8   C7    120.10  3.000
 MU1  H9    C9   C8    119.59  3.000
 MU1  H9    C9   C4    119.53  3.000
 MU1  C8    C9   C4    120.88  3.000
 MU1  HN4   N4   C26   118.61  3.000
 MU1  HN4   N4   C25   117.62  3.000
 MU1  C26   N4   C25   123.75  3.000
 MU1  C27   C26  O5    120.88  3.000
 MU1  O5    C26  N4    125.00  3.000
 MU1  C27   C26  N4    113.99  3.000
 MU1  H27   C27  O28   109.56  3.000
 MU1  H27   C27  C32   113.11  3.000
 MU1  O28   C27  C32   102.87  3.000
 MU1  H27   C27  C26   112.30  3.000
 MU1  C32   C27  C26   110.29  3.000
 MU1  O28   C27  C26   108.20  3.000
 MU1  H322  C32  H321  108.58  3.000
 MU1  H322  C32  N31   112.39  3.000
 MU1  H321  C32  N31   111.78  3.000
 MU1  H322  C32  C27   112.10  3.000
 MU1  H321  C32  C27   113.04  3.000
 MU1  N31   C32  C27    98.78  3.000
 MU1  C30   O28  C27   108.98  3.000
 MU1  N31   C30  O30   128.59  3.000
 MU1  N31   C30  O28   108.57  3.000
 MU1  O30   C30  O28   122.82  3.000
 MU1  C33   N31  C30   125.64  3.000
 MU1  C33   N31  C32   123.46  3.000
 MU1  C30   N31  C32   109.80  3.000
 MU1  C34   C33  C38   119.44  3.000
 MU1  C34   C33  N31   121.34  3.000
 MU1  C38   C33  N31   119.17  3.000
 MU1  H38   C38  C37   119.29  3.000
 MU1  H38   C38  C33   120.47  3.000
 MU1  C37   C38  C33   120.22  3.000
 MU1  H37   C37  C36   120.00  3.000
 MU1  H37   C37  C38   119.59  3.000
 MU1  C36   C37  C38   120.40  3.000
 MU1  H36   C36  C35   121.11  3.000
 MU1  H36   C36  C37   119.20  3.000
 MU1  C35   C36  C37   119.69  3.000
 MU1  H34   C34  C35   119.25  3.000
 MU1  H34   C34  C33   120.51  3.000
 MU1  C35   C34  C33   120.23  3.000
 MU1  C39   C35  C34   118.34  3.000
 MU1  C39   C35  C36   121.65  3.000
 MU1  C34   C35  C36   119.99  3.000
 MU1  C40   C39  O39   121.62  3.000
 MU1  O39   C39  C35   120.21  3.000
 MU1  C40   C39  C35   118.16  3.000
 MU1  H403  C40  H402  109.10  3.000
 MU1  H403  C40  H401  108.42  3.000
 MU1  H402  C40  H401  107.06  3.000
 MU1  H403  C40  C39   110.29  3.000
 MU1  H402  C40  C39   111.33  3.000
 MU1  H401  C40  C39   110.54  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
 MU1  CONST_01  C17   C18  C19  C20     0.00   0.0  0
 MU1  CONST_02  C17   C16  C21  C20     0.00   0.0  0
 MU1  CONST_03  C18   C19  C20  C21     0.00   0.0  0
 MU1  CONST_04  C18   C17  C16  C21     0.00   0.0  0
 MU1  CONST_05  C19   C20  C21  C16     0.00   0.0  0
 MU1  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 MU1  CONST_07  C7    C6   C5   C4      0.00   0.0  0
 MU1  CONST_08  C7    C8   C9   C4      0.00   0.0  0
 MU1  CONST_09  C8    C9   C4   C5      0.00   0.0  0
 MU1  CONST_10  C8    C7   C6   C5      0.00   0.0  0
 MU1  CONST_11  C9    C4   C5   C6      0.00   0.0  0
 MU1  CONST_12  C9    C8   C7   C6      0.00   0.0  0
 MU1  CONST_13  C36   C37  C38  C33     0.00   0.0  0
 MU1  CONST_14  C36   C35  C34  C33     0.00   0.0  0
 MU1  CONST_15  C35   C34  C33  C38     0.00   0.0  0
 MU1  CONST_16  C35   C36  C37  C38     0.00   0.0  0
 MU1  CONST_17  C34   C33  C38  C37     0.00   0.0  0
 MU1  CONST_18  C34   C35  C36  C37     0.00   0.0  0
 MU1  CONST_19  C37   C38  C33  N31   180.00   0.0  0
 MU1  CONST_20  C35   C34  C33  N31   180.00   0.0  0
 MU1  CONST_21  C18   C19  C20  C22   180.00   0.0  0
 MU1  CONST_22  C16   C21  C20  C22   180.00   0.0  0
 MU1  CONST_23  C6    C5   C4   C29   180.00   0.0  0
 MU1  CONST_24  C8    C9   C4   C29   180.00   0.0  0
 MU1  CONST_25  C39   C35  C34  C33   180.00   0.0  0
 MU1  CONST_26  C39   C35  C36  C37   180.00   0.0  0
 MU1  CONST_27  H18   C18  C19  C20   180.00   0.0  0
 MU1  CONST_28  H16   C16  C21  C20   180.00   0.0  0
 MU1  CONST_29  H19   C19  C20  C21   180.00   0.0  0
 MU1  CONST_30  H17   C17  C16  C21   180.00   0.0  0
 MU1  CONST_31  H21   C21  C16  C17   180.00   0.0  0
 MU1  CONST_32  H6    C6   C5   C4    180.00   0.0  0
 MU1  CONST_33  H8    C8   C9   C4    180.00   0.0  0
 MU1  CONST_34  H9    C9   C4   C5    180.00   0.0  0
 MU1  CONST_35  H7    C7   C6   C5    180.00   0.0  0
 MU1  CONST_36  H5    C5   C6   C7    180.00   0.0  0
 MU1  CONST_37  H38   C38  C33  N31     0.00   0.0  0
 MU1  CONST_38  H34   C34  C33  N31     0.00   0.0  0
 MU1  CONST_39  H37   C37  C38  C33   180.00   0.0  0
 MU1  CONST_40  H36   C36  C37  C38   180.00   0.0  0
 MU1  CONST_41  C27   C26  N4   C25   180.00   0.0  0
 MU1  CONST_42  HN4   N4   C26  C27     0.00   0.0  0
 MU1  CONST_43  C10   N1   C3   O1      0.00   0.0  0
 MU1  CONST_44  C10   N1   C3   C2    180.00   0.0  0
 MU1  CONST_45  C12   N3   C11  C10   180.00   0.0  0
 MU1  CONST_46  C12   N3   C11  O2      0.00   0.0  0
 MU1  CONST_47  O5    C26  N4   C25     0.00   0.0  0
 MU1  CONST_48  HN1   N1   C3   O1    180.00   0.0  0
 MU1  CONST_49  HN3   N3   C11  C10     0.00   0.0  0
 MU1  Var_01    N31   C30  O28  C27    12.60  30.0  1
 MU1  Var_02    C30   N31  C32  C27   -26.09  30.0  1
 MU1  Var_03    O28   C30  N31  C32    10.17  30.0  1
 MU1  Var_04    C38   C33  N31  C32    21.96  30.0  2
 MU1  Var_05    C19   C20  C22  C12    90.05  30.0  2
 MU1  Var_06    C5    C4   C29  C25    99.65  30.0  2
 MU1  Var_07    C40   C39  C35  C36     3.17  30.0  2
 MU1  Var_08    H401  C40  C39  C35   -64.88  30.0  3
 MU1  Var_09    H21A  C2   C3   O1     67.79  30.0  3
 MU1  Var_10    H141  C14  C13  C10    70.50  30.0  3
 MU1  Var_11    H151  C15  C13  C10  -179.74  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
 MU1  chir_01  C10  N1   C11  C13  positiv
 MU1  chir_02  C12  N3   C23  C22  positiv
 MU1  chir_03  C24  O4   C25  C23  positiv
 MU1  chir_04  C25  N4   C29  C24  negativ
 MU1  chir_05  C27  O28  C26  C32  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
 MU1  plan-1  C35  0.020
 MU1  plan-1  C39  0.020
 MU1  plan-1  O39  0.020
 MU1  plan-1  C40  0.020
 MU1  plan-2  C32  0.020
 MU1  plan-2  C30  0.020
 MU1  plan-2  N31  0.020
 MU1  plan-2  C33  0.020
 MU1  plan-3  O28  0.020
 MU1  plan-3  C30  0.020
 MU1  plan-3  O30  0.020
 MU1  plan-3  N31  0.020
 MU1  plan-4  C22  0.020
 MU1  plan-4  C20  0.020
 MU1  plan-4  C21  0.020
 MU1  plan-4  C16  0.020
 MU1  plan-4  C17  0.020
 MU1  plan-4  C18  0.020
 MU1  plan-4  C19  0.020
 MU1  plan-4  H21  0.020
 MU1  plan-4  H16  0.020
 MU1  plan-4  H17  0.020
 MU1  plan-4  H18  0.020
 MU1  plan-4  H19  0.020
 MU1  plan-5  C29  0.020
 MU1  plan-5  C4   0.020
 MU1  plan-5  C5   0.020
 MU1  plan-5  C6   0.020
 MU1  plan-5  C7   0.020
 MU1  plan-5  C8   0.020
 MU1  plan-5  C9   0.020
 MU1  plan-5  H5   0.020
 MU1  plan-5  H6   0.020
 MU1  plan-5  H7   0.020
 MU1  plan-5  H8   0.020
 MU1  plan-5  H9   0.020
 MU1  plan-6  N31  0.020
 MU1  plan-6  C33  0.020
 MU1  plan-6  C38  0.020
 MU1  plan-6  C37  0.020
 MU1  plan-6  C36  0.020
 MU1  plan-6  C34  0.020
 MU1  plan-6  C35  0.020
 MU1  plan-6  C39  0.020
 MU1  plan-6  H38  0.020
 MU1  plan-6  H37  0.020
 MU1  plan-6  H36  0.020
 MU1  plan-6  H34  0.020
 MU1  plan-7  C10  0.020
 MU1  plan-7  C11  0.020
 MU1  plan-7  O2   0.020
 MU1  plan-7  N3   0.020
 MU1  plan-7  C12  0.020
 MU1  plan-7  HN3  0.020
 MU1  plan-8  C25  0.020
 MU1  plan-8  N4   0.020
 MU1  plan-8  C26  0.020
 MU1  plan-8  O5   0.020
 MU1  plan-8  C27  0.020
 MU1  plan-8  HN4  0.020
 MU1  plan-9  O1   0.020
 MU1  plan-9  C3   0.020
 MU1  plan-9  C2   0.020
 MU1  plan-9  N1   0.020
 MU1  plan-9  C10  0.020
 MU1  plan-9  HN1  0.020

