# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 10:50:45 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: (5S)-N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoyl]amino}-5-phenylpentyl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)Cc5ccccc5
#
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
 MU0  MU0  (5S)-N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoyl]amino}-5-phenylpentyl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide  ligand  93  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 OK
;

data_comp_MU0
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
 MU0  O5    O  O     0  -0.455   3.8269   0.4257   1.1723
 MU0  C26   C  C     0   0.542   3.5462   1.0115   0.1450
 MU0  C27   C  CR15  0  -0.144   4.0129   0.4833  -1.2184
 MU0  O28   O  O     0  -0.453   4.8554  -0.6327  -0.9918
 MU0  C30   C  CR5   0   0.697   4.0867  -1.7330  -0.8770
 MU0  O30   O  O     0  -0.452   4.5116  -2.7806  -0.4729
 MU0  N31   N  NR5   0  -0.616   2.8297  -1.4319  -1.3196
 MU0  C32   C  CH2   0  -0.320   2.8348  -0.1341  -1.9655
 MU0  C33   C  CR6   0   0.368   1.7321  -2.3006  -1.3227
 MU0  C38   C  CR16  0  -0.331   0.8078  -2.2325  -2.3630
 MU0  C37   C  CR16  0  -0.270  -0.3109  -3.0555  -2.3556
 MU0  C36   C  CR16  0  -0.265  -0.5171  -3.9532  -1.3179
 MU0  C35   C  CR16  0  -0.251   0.4067  -4.0166  -0.2826
 MU0  C34   C  CR16  0  -0.295   1.5214  -3.1934  -0.2719
 MU0  N4    N  NH1   0  -0.651   2.7495   2.0881   0.0690
 MU0  C25   C  CH1   0  -0.102   2.0248   2.6421   1.1992
 MU0  C29   C  CH2   0  -0.540   2.1062   4.1703   1.1671
 MU0  C4    C  CR6   0   0.159   3.5217   4.6596   1.2893
 MU0  C9    C  CR16  0  -0.323   4.2396   5.0666   0.1684
 MU0  C8    C  CR16  0  -0.240   5.5591   5.4869   0.2797
 MU0  C5    C  CR16  0  -0.305   4.1567   4.6820   2.5297
 MU0  C6    C  CR16  0  -0.239   5.4738   5.1025   2.6472
 MU0  C7    C  CR16  0  -0.272   6.1806   5.5060   1.5206
 MU0  C24   C  CH1   0   0.031   0.5696   2.1387   1.2117
 MU0  O4    O  OH1   0  -0.650  -0.1418   2.5974   0.0852
 MU0  C23   C  CH2   0  -0.465   0.4887   0.6275   1.4023
 MU0  C12   C  CH1   0  -0.077  -0.9360   0.0608   1.4631
 MU0  N3    N  NH1   0  -0.634  -1.4527  -0.2644   0.1470
 MU0  C11   C  C     0   0.585  -2.5617   0.2760  -0.3942
 MU0  O2    O  O     0  -0.477  -3.2049   1.1665   0.1332
 MU0  C10   C  CH1   0  -0.158  -2.9927  -0.3377  -1.7348
 MU0  C13   C  CH1   0  -0.251  -2.8826   0.6627  -2.8958
 MU0  C14   C  CH3   0  -0.671  -1.4134   1.0243  -3.1026
 MU0  C15   C  CH3   0  -0.655  -3.4457   0.0744  -4.1835
 MU0  N1    N  NT    0  -0.497  -4.2680  -1.0166  -1.5605
 MU0  C2    C  CH2   0  -0.298  -4.1544  -2.3678  -1.0226
 MU0  C39   C  CH2   0  -0.484  -5.4370  -3.1443  -1.2142
 MU0  C3    C  C     0   0.708  -5.4494  -0.3252  -1.4751
 MU0  O1    O  O     0  -0.547  -5.5685   0.8471  -1.8196
 MU0  N2    N  NH1   0  -0.669  -6.5309  -1.0144  -1.0300
 MU0  C1    C  CH2   0  -0.265  -6.5702  -2.3824  -0.5671
 MU0  C22   C  CH2   0  -0.528  -0.9594  -1.1804   2.3652
 MU0  C20   C  CR6   0   0.144  -2.2867  -1.8845   2.4435
 MU0  C19   C  CR16  0  -0.291  -3.4552  -1.1955   2.7677
 MU0  C18   C  CR16  0  -0.242  -4.6663  -1.8627   2.8817
 MU0  C17   C  CR16  0  -0.272  -4.7323  -3.2359   2.6765
 MU0  C16   C  CR16  0  -0.242  -3.5784  -3.9317   2.3466
 MU0  C21   C  CR16  0  -0.315  -2.3692  -3.2573   2.2289
 MU0  H27   H  HCR5  0   0.328   4.5472   1.2351  -1.7996
 MU0  H321  H  HCH2  0   0.257   1.8981   0.3996  -1.8127
 MU0  H322  H  HCH2  0   0.302   3.0222  -0.2055  -3.0399
 MU0  H38   H  HCR6  0   0.283   0.9626  -1.5510  -3.1901
 MU0  H37   H  HCR6  0   0.276  -1.0127  -3.0015  -3.1782
 MU0  H36   H  HCR6  0   0.265  -1.3844  -4.5994  -1.3168
 MU0  H35   H  HCR6  0   0.270   0.2593  -4.7110   0.5340
 MU0  H34   H  HCR6  0   0.280   2.2094  -3.2417   0.5591
 MU0  HN4   H  HNH1  0   0.410   2.6686   2.5641  -0.8177
 MU0  H25   H  HCH1  0   0.271   2.5110   2.2858   2.1097
 MU0  H291  H  HCH2  0   0.259   1.6549   4.5461   0.2455
 MU0  H292  H  HCH2  0   0.265   1.5038   4.5577   1.9924
 MU0  H9    H  HCR6  0   0.247   3.7594   5.0620  -0.8035
 MU0  H8    H  HCR6  0   0.253   6.0997   5.8001  -0.6044
 MU0  H5    H  HCR6  0   0.246   3.6139   4.3719   3.4158
 MU0  H6    H  HCR6  0   0.253   5.9484   5.1205   3.6201
 MU0  H7    H  HCR6  0   0.254   7.2075   5.8359   1.6120
 MU0  H24   H  HCH1  0   0.249   0.0811   2.6061   2.0732
 MU0  HO4   H  HOH1  0   0.437   0.2319   2.1946  -0.7045
 MU0  H231  H  HCH2  0   0.221   1.0407   0.0948   0.6203
 MU0  H232  H  HCH2  0   0.256   1.0016   0.3881   2.3368
 MU0  H12   H  HCH1  0   0.262  -1.6037   0.8131   1.8836
 MU0  HN3   H  HNH1  0   0.378  -1.0281  -1.0463  -0.3297
 MU0  H10   H  HCH1  0   0.231  -2.2919  -1.1413  -1.9880
 MU0  H13   H  HCH1  0   0.246  -3.4278   1.5704  -2.6443
 MU0  H141  H  HCH3  0   0.217  -0.8351   0.1572  -3.4312
 MU0  H142  H  HCH3  0   0.247  -1.3109   1.7949  -3.8665
 MU0  H143  H  HCH3  0   0.213  -0.9503   1.4098  -2.1950
 MU0  H151  H  HCH3  0   0.239  -4.5061  -0.1559  -4.1078
 MU0  H152  H  HCH3  0   0.229  -3.3183   0.7795  -5.0064
 MU0  H153  H  HCH3  0   0.209  -2.9197  -0.8447  -4.4550
 MU0  H21A  H  HCH2  0   0.242  -3.3388  -2.8694  -1.5472
 MU0  H22   H  HCH2  0   0.260  -3.8838  -2.3476   0.0383
 MU0  H391  H  HCH2  0   0.243  -5.6348  -3.2866  -2.2791
 MU0  H392  H  HCH2  0   0.251  -5.3341  -4.1302  -0.7609
 MU0  HN2   H  HNH1  0   0.391  -7.3820  -0.4781  -1.0016
 MU0  H11   H  HCH2  0   0.252  -7.5361  -2.8125  -0.8334
 MU0  H12A  H  HCH2  0   0.232  -6.4774  -2.4324   0.5227
 MU0  H221  H  HCH2  0   0.246  -0.1928  -1.8862   2.0285
 MU0  H222  H  HCH2  0   0.265  -0.6537  -0.8633   3.3666
 MU0  H19   H  HCR6  0   0.245  -3.4238  -0.1262   2.9368
 MU0  H18   H  HCR6  0   0.253  -5.5624  -1.3105   3.1350
 MU0  H17   H  HCR6  0   0.254  -5.6770  -3.7563   2.7693
 MU0  H16   H  HCR6  0   0.251  -3.6170  -5.0004   2.1784
 MU0  H21   H  HCR6  0   0.242  -1.4731  -3.8106   1.9751

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
 MU0  O5   C26   double    1.215  0.020  1.215
 MU0  C26  C27   single    1.535  0.020  1.535
 MU0  C26  N4    single    1.341  0.020  1.341
 MU0  C27  C32   single    1.526  0.020  1.526
 MU0  C27  O28   single    1.417  0.020  1.417
 MU0  C27  H27   single    0.970  0.020  1.090
 MU0  O28  C30   single    1.347  0.020  1.347
 MU0  C30  N31   single    1.366  0.020  1.366
 MU0  C30  O30   double    1.200  0.020  1.200
 MU0  N31  C32   single    1.450  0.020  1.450
 MU0  N31  C33   single    1.400  0.020  1.400
 MU0  C32  H321  single    0.970  0.020  1.090
 MU0  C32  H322  single    0.970  0.020  1.090
 MU0  C33  C34   aromatic  1.395  0.020  1.395
 MU0  C33  C38   aromatic  1.393  0.020  1.393
 MU0  C38  C37   aromatic  1.389  0.020  1.389
 MU0  C38  H38   single    0.930  0.020  1.080
 MU0  C37  C36   aromatic  1.388  0.020  1.388
 MU0  C37  H37   single    0.930  0.020  1.080
 MU0  C36  C35   aromatic  1.389  0.020  1.389
 MU0  C36  H36   single    0.930  0.020  1.080
 MU0  C35  C34   aromatic  1.386  0.020  1.386
 MU0  C35  H35   single    0.930  0.020  1.080
 MU0  C34  H34   single    0.930  0.020  1.080
 MU0  N4   C25   single    1.452  0.020  1.452
 MU0  N4   HN4   single    0.860  0.020  1.020
 MU0  C25  C24   single    1.540  0.020  1.540
 MU0  C25  C29   single    1.531  0.020  1.531
 MU0  C25  H25   single    0.970  0.020  1.090
 MU0  C29  C4    single    1.503  0.020  1.503
 MU0  C29  H291  single    0.970  0.020  1.090
 MU0  C29  H292  single    0.970  0.020  1.090
 MU0  C4   C9    aromatic  1.392  0.020  1.392
 MU0  C4   C5    aromatic  1.394  0.020  1.394
 MU0  C9   C8    aromatic  1.389  0.020  1.389
 MU0  C9   H9    single    0.930  0.020  1.080
 MU0  C8   C7    aromatic  1.388  0.020  1.388
 MU0  C8   H8    single    0.930  0.020  1.080
 MU0  C5   C6    aromatic  1.388  0.020  1.388
 MU0  C5   H5    single    0.930  0.020  1.080
 MU0  C6   C7    aromatic  1.390  0.020  1.390
 MU0  C6   H6    single    0.930  0.020  1.080
 MU0  C7   H7    single    0.930  0.020  1.080
 MU0  C24  C23   single    1.525  0.020  1.525
 MU0  C24  O4    single    1.409  0.020  1.409
 MU0  C24  H24   single    0.970  0.020  1.090
 MU0  O4   HO4   single    0.850  0.020  0.980
 MU0  C23  C12   single    1.534  0.020  1.534
 MU0  C23  H231  single    0.970  0.020  1.090
 MU0  C23  H232  single    0.970  0.020  1.090
 MU0  C12  C22   single    1.535  0.020  1.535
 MU0  C12  N3    single    1.451  0.020  1.451
 MU0  C12  H12   single    0.970  0.020  1.090
 MU0  N3   C11   single    1.347  0.020  1.347
 MU0  N3   HN3   single    0.860  0.020  1.020
 MU0  C11  O2    double    1.219  0.020  1.219
 MU0  C11  C10   single    1.536  0.020  1.536
 MU0  C10  N1    single    1.455  0.020  1.455
 MU0  C10  C13   single    1.537  0.020  1.537
 MU0  C10  H10   single    0.970  0.020  1.090
 MU0  C13  C15   single    1.524  0.020  1.524
 MU0  C13  C14   single    1.527  0.020  1.527
 MU0  C13  H13   single    0.970  0.020  1.090
 MU0  C14  H141  single    0.970  0.020  1.090
 MU0  C14  H142  single    0.970  0.020  1.090
 MU0  C14  H143  single    0.970  0.020  1.090
 MU0  C15  H151  single    0.970  0.020  1.090
 MU0  C15  H152  single    0.970  0.020  1.090
 MU0  C15  H153  single    0.970  0.020  1.090
 MU0  N1   C2    single    1.459  0.020  1.459
 MU0  N1   C3    single    1.371  0.020  1.371
 MU0  C2   C39   single    1.512  0.020  1.512
 MU0  C2   H21A  single    0.970  0.020  1.090
 MU0  C2   H22   single    0.970  0.020  1.090
 MU0  C39  C1    single    1.511  0.020  1.511
 MU0  C39  H391  single    0.970  0.020  1.090
 MU0  C39  H392  single    0.970  0.020  1.090
 MU0  C3   N2    single    1.357  0.020  1.357
 MU0  C3   O1    double    1.228  0.020  1.228
 MU0  N2   C1    single    1.445  0.020  1.445
 MU0  N2   HN2   single    0.860  0.020  1.020
 MU0  C1   H11   single    0.970  0.020  1.090
 MU0  C1   H12A  single    0.970  0.020  1.090
 MU0  C22  C20   single    1.505  0.020  1.505
 MU0  C22  H221  single    0.970  0.020  1.090
 MU0  C22  H222  single    0.970  0.020  1.090
 MU0  C20  C21   aromatic  1.392  0.020  1.392
 MU0  C20  C19   aromatic  1.395  0.020  1.395
 MU0  C19  C18   aromatic  1.387  0.020  1.387
 MU0  C19  H19   single    0.930  0.020  1.080
 MU0  C18  C17   aromatic  1.390  0.020  1.390
 MU0  C18  H18   single    0.930  0.020  1.080
 MU0  C17  C16   aromatic  1.387  0.020  1.387
 MU0  C17  H17   single    0.930  0.020  1.080
 MU0  C16  C21   aromatic  1.390  0.020  1.390
 MU0  C16  H16   single    0.930  0.020  1.080
 MU0  C21  H21   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
 MU0  N4    C26  C27   113.98  3.000
 MU0  N4    C26  O5    124.88  3.000
 MU0  C27   C26  O5    120.97  3.000
 MU0  H27   C27  C32   113.36  3.000
 MU0  H27   C27  O28   109.70  3.000
 MU0  C32   C27  O28   102.64  3.000
 MU0  H27   C27  C26   112.66  3.000
 MU0  O28   C27  C26   108.05  3.000
 MU0  C32   C27  C26   109.85  3.000
 MU0  C30   O28  C27   108.53  3.000
 MU0  N31   C30  O30   128.83  3.000
 MU0  O30   C30  O28   122.65  3.000
 MU0  N31   C30  O28   108.50  3.000
 MU0  C33   N31  C32   123.87  3.000
 MU0  C33   N31  C30   125.83  3.000
 MU0  C32   N31  C30   109.78  3.000
 MU0  H322  C32  H321  108.52  3.000
 MU0  H322  C32  N31   112.34  3.000
 MU0  H321  C32  N31   111.92  3.000
 MU0  H322  C32  C27   112.05  3.000
 MU0  H321  C32  C27   113.40  3.000
 MU0  N31   C32  C27    98.44  3.000
 MU0  C34   C33  C38   119.57  3.000
 MU0  C38   C33  N31   119.44  3.000
 MU0  C34   C33  N31   120.93  3.000
 MU0  H38   C38  C37   119.48  3.000
 MU0  H38   C38  C33   120.42  3.000
 MU0  C37   C38  C33   120.10  3.000
 MU0  H37   C37  C36   120.27  3.000
 MU0  H37   C37  C38   119.25  3.000
 MU0  C36   C37  C38   120.47  3.000
 MU0  H36   C36  C35   120.35  3.000
 MU0  H36   C36  C37   120.43  3.000
 MU0  C35   C36  C37   119.22  3.000
 MU0  H35   C35  C34   119.01  3.000
 MU0  H35   C35  C36   120.08  3.000
 MU0  C34   C35  C36   120.91  3.000
 MU0  H34   C34  C35   119.46  3.000
 MU0  H34   C34  C33   120.80  3.000
 MU0  C35   C34  C33   119.73  3.000
 MU0  HN4   N4   C25   117.62  3.000
 MU0  HN4   N4   C26   118.41  3.000
 MU0  C25   N4   C26   123.95  3.000
 MU0  H25   C25  C24   107.90  3.000
 MU0  H25   C25  C29   108.64  3.000
 MU0  C24   C25  C29   112.14  3.000
 MU0  H25   C25  N4    107.59  3.000
 MU0  C29   C25  N4    109.76  3.000
 MU0  C24   C25  N4    110.68  3.000
 MU0  H292  C29  H291  106.70  3.000
 MU0  H292  C29  C4    110.03  3.000
 MU0  H291  C29  C4    110.22  3.000
 MU0  H292  C29  C25   107.99  3.000
 MU0  H291  C29  C25   109.82  3.000
 MU0  C4    C29  C25   111.93  3.000
 MU0  C5    C4   C9    118.50  3.000
 MU0  C5    C4   C29   120.45  3.000
 MU0  C9    C4   C29   121.03  3.000
 MU0  H9    C9   C8    119.59  3.000
 MU0  H9    C9   C4    119.50  3.000
 MU0  C8    C9   C4    120.91  3.000
 MU0  H8    C8   C7    120.17  3.000
 MU0  H8    C8   C9    119.76  3.000
 MU0  C7    C8   C9    120.07  3.000
 MU0  H5    C5   C6    119.51  3.000
 MU0  H5    C5   C4    119.64  3.000
 MU0  C6    C5   C4    120.85  3.000
 MU0  H6    C6   C7    120.05  3.000
 MU0  H6    C6   C5    119.82  3.000
 MU0  C7    C6   C5    120.14  3.000
 MU0  H7    C7   C6    120.17  3.000
 MU0  H7    C7   C8    120.30  3.000
 MU0  C6    C7   C8    119.54  3.000
 MU0  H24   C24  C23   107.51  3.000
 MU0  H24   C24  O4    105.35  3.000
 MU0  C23   C24  O4    113.31  3.000
 MU0  H24   C24  C25   106.76  3.000
 MU0  O4    C24  C25   111.36  3.000
 MU0  C23   C24  C25   112.02  3.000
 MU0  HO4   O4   C24   108.90  3.000
 MU0  H232  C23  H231  105.52  3.000
 MU0  H232  C23  C12   108.73  3.000
 MU0  H231  C23  C12   108.46  3.000
 MU0  H232  C23  C24   107.40  3.000
 MU0  H231  C23  C24   111.46  3.000
 MU0  C12   C23  C24   114.84  3.000
 MU0  H12   C12  C22   108.79  3.000
 MU0  H12   C12  N3    106.65  3.000
 MU0  C22   C12  N3    110.27  3.000
 MU0  H12   C12  C23   109.21  3.000
 MU0  N3    C12  C23   112.18  3.000
 MU0  C22   C12  C23   109.64  3.000
 MU0  HN3   N3   C11   117.86  3.000
 MU0  HN3   N3   C12   116.89  3.000
 MU0  C11   N3   C12   124.59  3.000
 MU0  C10   C11  O2    121.44  3.000
 MU0  C10   C11  N3    114.92  3.000
 MU0  O2    C11  N3    123.63  3.000
 MU0  H10   C10  N1    104.25  3.000
 MU0  H10   C10  C13   104.89  3.000
 MU0  N1    C10  C13   117.20  3.000
 MU0  H10   C10  C11   108.37  3.000
 MU0  C13   C10  C11   112.28  3.000
 MU0  N1    C10  C11   109.14  3.000
 MU0  H13   C13  C15   109.40  3.000
 MU0  H13   C13  C14   108.41  3.000
 MU0  C15   C13  C14   109.42  3.000
 MU0  H13   C13  C10   109.42  3.000
 MU0  C14   C13  C10   108.99  3.000
 MU0  C15   C13  C10   111.14  3.000
 MU0  H143  C14  H142  107.08  3.000
 MU0  H143  C14  H141  107.84  3.000
 MU0  H142  C14  H141  107.48  3.000
 MU0  H143  C14  C13   112.33  3.000
 MU0  H142  C14  C13   110.66  3.000
 MU0  H141  C14  C13   111.22  3.000
 MU0  H153  C15  H152  107.44  3.000
 MU0  H153  C15  H151  107.96  3.000
 MU0  H152  C15  H151  107.64  3.000
 MU0  H153  C15  C13   110.90  3.000
 MU0  H152  C15  C13   110.17  3.000
 MU0  H151  C15  C13   112.54  3.000
 MU0  C3    N1   C2    120.74  3.000
 MU0  C3    N1   C10   121.81  3.000
 MU0  C2    N1   C10   114.08  3.000
 MU0  H22   C2   H21A  106.82  3.000
 MU0  H22   C2   C39   109.99  3.000
 MU0  H21A  C2   C39   109.69  3.000
 MU0  H22   C2   N1    111.07  3.000
 MU0  H21A  C2   N1    107.85  3.000
 MU0  C39   C2   N1    111.28  3.000
 MU0  H392  C39  H391  107.74  3.000
 MU0  H392  C39  C1    110.42  3.000
 MU0  H391  C39  C1    110.32  3.000
 MU0  H392  C39  C2    109.38  3.000
 MU0  H391  C39  C2    110.13  3.000
 MU0  C1    C39  C2    108.85  3.000
 MU0  N2    C3   O1    119.97  3.000
 MU0  O1    C3   N1    123.20  3.000
 MU0  N2    C3   N1    116.79  3.000
 MU0  HN2   N2   C1    118.19  3.000
 MU0  HN2   N2   C3    114.37  3.000
 MU0  C1    N2   C3    127.41  3.000
 MU0  H12A  C1   H11   107.46  3.000
 MU0  H12A  C1   N2    111.09  3.000
 MU0  H11   C1   N2    108.63  3.000
 MU0  H12A  C1   C39   109.85  3.000
 MU0  H11   C1   C39   111.15  3.000
 MU0  N2    C1   C39   108.65  3.000
 MU0  H222  C22  H221  105.81  3.000
 MU0  H222  C22  C20   109.55  3.000
 MU0  H221  C22  C20   109.39  3.000
 MU0  H222  C22  C12   107.42  3.000
 MU0  H221  C22  C12   109.26  3.000
 MU0  C20   C22  C12   115.00  3.000
 MU0  C21   C20  C19   118.25  3.000
 MU0  C19   C20  C22   121.33  3.000
 MU0  C21   C20  C22   120.39  3.000
 MU0  H19   C19  C18   119.16  3.000
 MU0  H19   C19  C20   119.98  3.000
 MU0  C18   C19  C20   120.86  3.000
 MU0  H18   C18  C17   119.94  3.000
 MU0  H18   C18  C19   119.77  3.000
 MU0  C17   C18  C19   120.29  3.000
 MU0  H17   C17  C16   120.34  3.000
 MU0  H17   C17  C18   120.24  3.000
 MU0  C16   C17  C18   119.42  3.000
 MU0  H16   C16  C21   119.80  3.000
 MU0  H16   C16  C17   120.16  3.000
 MU0  C21   C16  C17   120.03  3.000
 MU0  H21   C21  C16   119.46  3.000
 MU0  H21   C21  C20   119.39  3.000
 MU0  C16   C21  C20   121.15  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
 MU0  CONST_01  C36   C35  C34  C33    0.00   0.0  0
 MU0  CONST_02  C36   C37  C38  C33    0.00   0.0  0
 MU0  CONST_03  C35   C34  C33  C38    0.00   0.0  0
 MU0  CONST_04  C35   C36  C37  C38    0.00   0.0  0
 MU0  CONST_05  C34   C33  C38  C37    0.00   0.0  0
 MU0  CONST_06  C34   C35  C36  C37    0.00   0.0  0
 MU0  CONST_07  C7    C8   C9   C4     0.00   0.0  0
 MU0  CONST_08  C7    C6   C5   C4     0.00   0.0  0
 MU0  CONST_09  C6    C5   C4   C9     0.00   0.0  0
 MU0  CONST_10  C6    C7   C8   C9     0.00   0.0  0
 MU0  CONST_11  C5    C4   C9   C8     0.00   0.0  0
 MU0  CONST_12  C5    C6   C7   C8     0.00   0.0  0
 MU0  CONST_13  C17   C16  C21  C20    0.00   0.0  0
 MU0  CONST_14  C17   C18  C19  C20    0.00   0.0  0
 MU0  CONST_15  C16   C21  C20  C19    0.00   0.0  0
 MU0  CONST_16  C16   C17  C18  C19    0.00   0.0  0
 MU0  CONST_17  C21   C20  C19  C18    0.00   0.0  0
 MU0  CONST_18  C21   C16  C17  C18    0.00   0.0  0
 MU0  CONST_19  C35   C34  C33  N31  180.00   0.0  0
 MU0  CONST_20  C37   C38  C33  N31  180.00   0.0  0
 MU0  CONST_21  C1    N2   C3   N1     0.00   0.0  0
 MU0  CONST_22  N2    C3   N1   C2     0.00   0.0  0
 MU0  CONST_23  C8    C9   C4   C29  180.00   0.0  0
 MU0  CONST_24  C6    C5   C4   C29  180.00   0.0  0
 MU0  CONST_25  C16   C21  C20  C22  180.00   0.0  0
 MU0  CONST_26  C18   C19  C20  C22  180.00   0.0  0
 MU0  CONST_27  N2    C3   N1   C10  180.00   0.0  0
 MU0  CONST_28  O1    C3   N1   C2   180.00   0.0  0
 MU0  CONST_29  C1    N2   C3   O1   180.00   0.0  0
 MU0  CONST_30  H34   C34  C33  N31    0.00   0.0  0
 MU0  CONST_31  H38   C38  C33  N31    0.00   0.0  0
 MU0  CONST_32  H35   C35  C34  C33  180.00   0.0  0
 MU0  CONST_33  H37   C37  C38  C33  180.00   0.0  0
 MU0  CONST_34  H36   C36  C37  C38  180.00   0.0  0
 MU0  CONST_35  H8    C8   C9   C4   180.00   0.0  0
 MU0  CONST_36  H6    C6   C5   C4   180.00   0.0  0
 MU0  CONST_37  H5    C5   C4   C9   180.00   0.0  0
 MU0  CONST_38  H7    C7   C8   C9   180.00   0.0  0
 MU0  CONST_39  H9    C9   C4   C5   180.00   0.0  0
 MU0  CONST_40  H16   C16  C21  C20  180.00   0.0  0
 MU0  CONST_41  H18   C18  C19  C20  180.00   0.0  0
 MU0  CONST_42  H21   C21  C20  C19  180.00   0.0  0
 MU0  CONST_43  H17   C17  C18  C19  180.00   0.0  0
 MU0  CONST_44  H19   C19  C18  C17  180.00   0.0  0
 MU0  CONST_45  HN2   N2   C3   N1   180.00   0.0  0
 MU0  CONST_47  C25   N4   C26  C27  180.00   0.0  0
 MU0  CONST_48  HN4   N4   C26  C27    0.00   0.0  0
 MU0  CONST_49  C25   N4   C26  O5     0.00   0.0  0
 MU0  CONST_50  O2    C11  N3   C12    0.00   0.0  0
 MU0  CONST_51  C10   C11  N3   C12  180.00   0.0  0
 MU0  CONST_52  HN3   N3   C11  O2   180.00   0.0  0
 MU0  Var_01    C30   N31  C32  C27  -26.96  30.0  1
 MU0  Var_02    N31   C30  O28  C27   13.72  30.0  1
 MU0  Var_03    C32   N31  C30  O28   10.08  30.0  1
 MU0  Var_04    C34   C33  N31  C30   38.14  30.0  2
 MU0  Var_05    C1    C39  C2   N1   -56.65  30.0  1
 MU0  Var_06    N2    C1   C39  C2    50.34  30.0  1
 MU0  Var_07    C3    N1   C2   C39   35.80  30.0  1
 MU0  Var_08    C3    N2   C1   C39  -26.05  30.0  1
 MU0  Var_09    C9    C4   C29  C25  100.41  30.0  2
 MU0  Var_10    C21   C20  C22  C12  129.21  30.0  2
 MU0  Var_11    H151  C15  C13  C10   62.44  30.0  3
 MU0  Var_12    H141  C14  C13  C10   65.23  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
 MU0  chir_01  C27  C26  C32  O28  positiv
 MU0  chir_02  C25  N4   C24  C29  positiv
 MU0  chir_03  C24  O4   C25  C23  positiv
 MU0  chir_04  C12  N3   C22  C23  negativ
 MU0  chir_05  C10  N1   C11  C13  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
 MU0  plan-1  O28  0.020
 MU0  plan-1  C30  0.020
 MU0  plan-1  O30  0.020
 MU0  plan-1  N31  0.020
 MU0  plan-2  N31  0.020
 MU0  plan-2  C33  0.020
 MU0  plan-2  C38  0.020
 MU0  plan-2  C37  0.020
 MU0  plan-2  C36  0.020
 MU0  plan-2  C35  0.020
 MU0  plan-2  C34  0.020
 MU0  plan-2  H38  0.020
 MU0  plan-2  H37  0.020
 MU0  plan-2  H36  0.020
 MU0  plan-2  H35  0.020
 MU0  plan-2  H34  0.020
 MU0  plan-3  C29  0.020
 MU0  plan-3  C4   0.020
 MU0  plan-3  C9   0.020
 MU0  plan-3  C8   0.020
 MU0  plan-3  C5   0.020
 MU0  plan-3  C6   0.020
 MU0  plan-3  C7   0.020
 MU0  plan-3  H9   0.020
 MU0  plan-3  H8   0.020
 MU0  plan-3  H5   0.020
 MU0  plan-3  H6   0.020
 MU0  plan-3  H7   0.020
 MU0  plan-4  O5   0.020
 MU0  plan-4  C26  0.020
 MU0  plan-4  C27  0.020
 MU0  plan-4  N4   0.020
 MU0  plan-4  C25  0.020
 MU0  plan-4  HN4  0.020
 MU0  plan-5  C22  0.020
 MU0  plan-5  C20  0.020
 MU0  plan-5  C19  0.020
 MU0  plan-5  C18  0.020
 MU0  plan-5  C17  0.020
 MU0  plan-5  C16  0.020
 MU0  plan-5  C21  0.020
 MU0  plan-5  H19  0.020
 MU0  plan-5  H18  0.020
 MU0  plan-5  H17  0.020
 MU0  plan-5  H16  0.020
 MU0  plan-5  H21  0.020
 MU0  plan-6  C12  0.020
 MU0  plan-6  N3   0.020
 MU0  plan-6  C11  0.020
 MU0  plan-6  O2   0.020
 MU0  plan-6  C10  0.020
 MU0  plan-6  HN3  0.020
 MU0  plan-7  C10  0.020
 MU0  plan-7  N1   0.020
 MU0  plan-7  C2   0.020
 MU0  plan-7  C3   0.020
 MU0  plan-7  O1   0.020
 MU0  plan-7  N2   0.020
 MU0  plan-7  C1   0.020
 MU0  plan-7  HN2  0.020
 MU0  plan-8  C30  0.020
 MU0  plan-8  N31  0.020
 MU0  plan-8  C32  0.020
 MU0  plan-8  C33  0.020

