# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 21:45:40 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F
#
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
 M6Y  M6Y  'N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)'  peptide  72  41  .  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_M6Y
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
 M6Y  C25  C  CR15  0  -0.486   3.8437   2.9303   1.6552
 M6Y  C26  C  CR5   0   0.419   4.8780   3.7368   1.3133
 M6Y  C27  C  CH3   0  -0.747   5.8313   4.5521   2.0964
 M6Y  O28  O  O     0  -0.324   4.9963   3.7452  -0.0233
 M6Y  N29  N  N     0  -0.169   4.0540   2.9521  -0.5787
 M6Y  C24  C  CR5   0   0.142   3.3651   2.4621   0.4110
 M6Y  C22  C  C     0   0.554   2.2200   1.5326   0.1987
 M6Y  O23  O  O     0  -0.464   1.5213   1.2151   1.1463
 M6Y  C13  C  CH2   0  -0.472   3.9853  -3.3234   2.0892
 M6Y  C15  C  CR6   0   0.185   5.0923  -1.9392   0.2802
 M6Y  C17  C  CR16  0  -0.231   6.2282   0.1762   0.5269
 M6Y  C20  C  CR16  0  -0.330   6.1366  -2.3832  -0.5210
 M6Y  C04  C  C     0   0.577  -0.3312   1.0328  -1.5223
 M6Y  C06  C  CH1   0  -0.214   0.9934   0.2552  -1.5086
 M6Y  C07  C  CH2   0  -0.610   0.8803  -1.0585  -0.7224
 M6Y  C08  C  C     0   0.584   2.2295  -1.7485  -0.6754
 M6Y  C11  C  CH2   0  -0.286   1.8264  -2.4076   1.7092
 M6Y  C12  C  CH2   0  -0.473   2.5199  -3.5588   2.4248
 M6Y  C14  C  CH1   0  -0.124   3.9547  -2.8656   0.6249
 M6Y  C16  C  CR16  0  -0.306   5.1491  -0.6495   0.8026
 M6Y  C18  C  CR16  0  -0.274   7.2707  -0.2761  -0.2732
 M6Y  C19  C  CR16  0  -0.243   7.2226  -1.5610  -0.7955
 M6Y  N10  N  NT    0  -0.486   2.6391  -2.2364   0.5058
 M6Y  N21  N  NH1   0  -0.645   2.0723   1.0932  -1.0569
 M6Y  O09  O  O     0  -0.495   2.9136  -1.8416  -1.6864
 M6Y  N03  N  NH1   0  -0.644  -1.3724   0.3337  -1.9968
 M6Y  C02  C  CH1   0  -0.207  -2.6996   0.8812  -2.1329
 M6Y  C30  C  C     0   0.564  -3.6898  -0.2787  -2.0705
 M6Y  O31  O  O     0  -0.489  -3.3555  -1.4142  -2.3737
 M6Y  C01  C  CH3   0  -0.650  -2.8761   1.6496  -3.4449
 M6Y  C33  C  CH2   0  -0.354  -6.0462  -0.8455  -1.6238
 M6Y  C34  C  CR6   0  -0.109  -6.6497  -0.8545  -0.2459
 M6Y  C35  C  CR16  0  -0.271  -7.9372  -0.3864  -0.0119
 M6Y  C36  C  CR16  0  -0.411  -8.4971  -0.3765   1.2587
 M6Y  C37  C  CR6   0   0.535  -7.7346  -0.8449   2.3091
 M6Y  C39  C  CR16  0  -0.550  -6.4480  -1.3212   2.1361
 M6Y  C40  C  CR6   0   0.559  -5.9383  -1.3142   0.8538
 M6Y  F38  F  F     0  -0.308  -8.2483  -0.8413   3.5457
 M6Y  F41  F  F     0  -0.302  -4.6954  -1.7761   0.6666
 M6Y  N32  N  NH1   0  -0.626  -4.9318   0.0723  -1.7138
 M6Y  H20  H  HCR5  0   0.287   3.4814   2.6989   2.6418
 M6Y  H21  H  HCH3  0   0.272   6.8630   4.2829   1.8689
 M6Y  H22  H  HCH3  0   0.274   5.7089   5.6148   1.8837
 M6Y  H23  H  HCH3  0   0.271   5.6618   4.3945   3.1584
 M6Y  H1   H  HCH2  0   0.244   4.3885  -2.5282   2.7210
 M6Y  H2   H  HCH2  0   0.262   4.6175  -4.2006   2.2192
 M6Y  H3   H  HCR6  0   0.247   6.2603   1.1744   0.9444
 M6Y  H4   H  HCR6  0   0.245   6.1000  -3.3828  -0.9391
 M6Y  H9   H  HCH1  0   0.312   1.2293   0.0064  -2.5453
 M6Y  H10  H  HCH2  0   0.288   0.4626  -0.8741   0.2626
 M6Y  H11  H  HCH2  0   0.286   0.1932  -1.7336  -1.2390
 M6Y  H12  H  HCH2  0   0.260   0.7921  -2.6423   1.4635
 M6Y  H13  H  HCH2  0   0.245   1.8358  -1.4985   2.3167
 M6Y  H14  H  HCH2  0   0.242   2.1796  -4.5123   2.0155
 M6Y  H15  H  HCH2  0   0.256   2.3190  -3.5597   3.4952
 M6Y  H16  H  HCH1  0   0.261   3.9990  -3.7386  -0.0351
 M6Y  H17  H  HCR6  0   0.242   4.3456  -0.2829   1.4319
 M6Y  H18  H  HCR6  0   0.253   8.1112   0.3710  -0.4884
 M6Y  H19  H  HCR6  0   0.253   8.0276  -1.9235  -1.4221
 M6Y  H30  H  HNH1  0   0.415   2.7088   1.4389  -1.7575
 M6Y  H29  H  HNH1  0   0.402  -1.2352  -0.5970  -2.3615
 M6Y  H8   H  HCH1  0   0.280  -2.8791   1.5601  -1.2966
 M6Y  H5   H  HCH3  0   0.237  -2.7422   0.9900  -4.3026
 M6Y  H6   H  HCH3  0   0.241  -3.8670   2.0988  -3.5086
 M6Y  H7   H  HCH3  0   0.252  -2.1416   2.4512  -3.5084
 M6Y  H24  H  HCH2  0   0.277  -5.6947  -1.8364  -1.9061
 M6Y  H25  H  HCH2  0   0.277  -6.8151  -0.5640  -2.3457
 M6Y  H26  H  HCR6  0   0.278  -8.5206  -0.0176  -0.8463
 M6Y  H27  H  HCR6  0   0.286  -9.5005  -0.0090   1.4247
 M6Y  H28  H  HCR6  0   0.304  -5.8629  -1.6859   2.9702
 M6Y  H31  H  HNH1  0   0.409  -5.1122   1.0348  -1.4737
 M6Y  O05  O  O     0  -0.473  -0.4107   2.1890  -1.1474

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
 M6Y  C13  C14  single    1.535  0.020  1.535
 M6Y  C13  C12  single    1.522  0.020  1.522
 M6Y  C15  C20  aromatic  1.389  0.020  1.389
 M6Y  C15  C16  aromatic  1.393  0.020  1.393
 M6Y  C15  C14  single    1.507  0.020  1.507
 M6Y  C17  C18  aromatic  1.390  0.020  1.390
 M6Y  C17  C16  aromatic  1.387  0.020  1.387
 M6Y  C20  C19  aromatic  1.390  0.020  1.390
 M6Y  C22  O23  double    1.219  0.020  1.219
 M6Y  C22  N21  single    1.338  0.020  1.338
 M6Y  C22  C24  single    1.490  0.020  1.490
 M6Y  C24  C25  aromatic  1.413  0.020  1.413
 M6Y  C24  N29  aromatic  1.302  0.020  1.302
 M6Y  C26  C25  aromatic  1.355  0.020  1.355
 M6Y  C26  O28  aromatic  1.342  0.020  1.342
 M6Y  C26  C27  single    1.479  0.020  1.479
 M6Y  C01  C02  single    1.531  0.020  1.531
 M6Y  C02  C30  single    1.526  0.020  1.526
 M6Y  C02  N03  single    1.442  0.020  1.442
 M6Y  C04  N03  single    1.341  0.020  1.341
 M6Y  C04  O05  double    1.218  0.020  1.218
 M6Y  C04  C06  single    1.536  0.020  1.536
 M6Y  C06  C07  single    1.535  0.020  1.535
 M6Y  C06  N21  single    1.439  0.020  1.439
 M6Y  C07  C08  single    1.516  0.020  1.516
 M6Y  C08  N10  single    1.342  0.020  1.342
 M6Y  C08  O09  double    1.224  0.020  1.224
 M6Y  C11  N10  single    1.462  0.020  1.462
 M6Y  C11  C12  single    1.523  0.020  1.523
 M6Y  C14  N10  single    1.463  0.020  1.463
 M6Y  C18  C19  aromatic  1.388  0.020  1.388
 M6Y  C30  N32  single    1.339  0.020  1.339
 M6Y  C30  O31  double    1.222  0.020  1.222
 M6Y  C33  C34  single    1.504  0.020  1.504
 M6Y  C33  N32  single    1.447  0.020  1.447
 M6Y  C34  C35  aromatic  1.390  0.020  1.390
 M6Y  C34  C40  aromatic  1.388  0.020  1.388
 M6Y  C35  C36  aromatic  1.389  0.020  1.389
 M6Y  C36  C37  aromatic  1.380  0.020  1.380
 M6Y  C37  F38  single    1.339  0.020  1.339
 M6Y  C37  C39  aromatic  1.383  0.020  1.383
 M6Y  C39  C40  aromatic  1.380  0.020  1.380
 M6Y  C40  F41  single    1.339  0.020  1.339
 M6Y  N29  O28  aromatic  1.351  0.020  1.351
 M6Y  C13  H1   single    0.970  0.020  1.090
 M6Y  C13  H2   single    0.970  0.020  1.090
 M6Y  C17  H3   single    0.930  0.020  1.080
 M6Y  C20  H4   single    0.930  0.020  1.080
 M6Y  C01  H5   single    0.970  0.020  1.090
 M6Y  C01  H6   single    0.970  0.020  1.090
 M6Y  C01  H7   single    0.970  0.020  1.090
 M6Y  C02  H8   single    0.970  0.020  1.090
 M6Y  C06  H9   single    0.970  0.020  1.090
 M6Y  C07  H10  single    0.970  0.020  1.090
 M6Y  C07  H11  single    0.970  0.020  1.090
 M6Y  C11  H12  single    0.970  0.020  1.090
 M6Y  C11  H13  single    0.970  0.020  1.090
 M6Y  C12  H14  single    0.970  0.020  1.090
 M6Y  C12  H15  single    0.970  0.020  1.090
 M6Y  C14  H16  single    0.970  0.020  1.090
 M6Y  C16  H17  single    0.930  0.020  1.080
 M6Y  C18  H18  single    0.930  0.020  1.080
 M6Y  C19  H19  single    0.930  0.020  1.080
 M6Y  C25  H20  single    0.930  0.020  1.080
 M6Y  C27  H21  single    0.970  0.020  1.090
 M6Y  C27  H22  single    0.970  0.020  1.090
 M6Y  C27  H23  single    0.970  0.020  1.090
 M6Y  C33  H24  single    0.970  0.020  1.090
 M6Y  C33  H25  single    0.970  0.020  1.090
 M6Y  C35  H26  single    0.930  0.020  1.080
 M6Y  C36  H27  single    0.930  0.020  1.080
 M6Y  C39  H28  single    0.930  0.020  1.080
 M6Y  N03  H29  single    0.860  0.020  1.020
 M6Y  N21  H30  single    0.860  0.020  1.020
 M6Y  N32  H31  single    0.860  0.020  1.020

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
 M6Y  H20  C25  C24  128.46  3.000
 M6Y  H20  C25  C26  128.04  3.000
 M6Y  C24  C25  C26  103.50  3.000
 M6Y  O28  C26  C27  117.85  3.000
 M6Y  C27  C26  C25  133.35  3.000
 M6Y  O28  C26  C25  108.80  3.000
 M6Y  H23  C27  H22  108.32  3.000
 M6Y  H23  C27  H21  108.40  3.000
 M6Y  H22  C27  H21  107.82  3.000
 M6Y  H23  C27  C26  109.69  3.000
 M6Y  H22  C27  C26  111.20  3.000
 M6Y  H21  C27  C26  111.31  3.000
 M6Y  N29  O28  C26  110.14  3.000
 M6Y  C24  N29  O28  106.11  3.000
 M6Y  C22  C24  N29  122.22  3.000
 M6Y  N29  C24  C25  111.44  3.000
 M6Y  C22  C24  C25  126.34  3.000
 M6Y  N21  C22  O23  125.47  3.000
 M6Y  N21  C22  C24  115.04  3.000
 M6Y  O23  C22  C24  119.47  3.000
 M6Y  H2   C13  H1   107.63  3.000
 M6Y  H2   C13  C14  111.46  3.000
 M6Y  H1   C13  C14  110.00  3.000
 M6Y  H2   C13  C12  114.09  3.000
 M6Y  H1   C13  C12  109.90  3.000
 M6Y  C14  C13  C12  103.73  3.000
 M6Y  C16  C15  C14  120.95  3.000
 M6Y  C14  C15  C20  120.19  3.000
 M6Y  C16  C15  C20  118.80  3.000
 M6Y  H3   C17  C18  120.00  3.000
 M6Y  H3   C17  C16  119.71  3.000
 M6Y  C18  C17  C16  120.29  3.000
 M6Y  H4   C20  C19  119.73  3.000
 M6Y  H4   C20  C15  119.46  3.000
 M6Y  C19  C20  C15  120.82  3.000
 M6Y  N03  C04  O05  123.59  3.000
 M6Y  O05  C04  C06  122.28  3.000
 M6Y  N03  C04  C06  114.13  3.000
 M6Y  H9   C06  N21  105.58  3.000
 M6Y  H9   C06  C07  107.89  3.000
 M6Y  N21  C06  C07  113.13  3.000
 M6Y  H9   C06  C04  107.05  3.000
 M6Y  N21  C06  C04  110.77  3.000
 M6Y  C07  C06  C04  111.98  3.000
 M6Y  H11  C07  H10  106.97  3.000
 M6Y  H11  C07  C08  107.03  3.000
 M6Y  H10  C07  C08  113.05  3.000
 M6Y  H11  C07  C06  109.44  3.000
 M6Y  H10  C07  C06  110.35  3.000
 M6Y  C08  C07  C06  109.86  3.000
 M6Y  O09  C08  N10  121.91  3.000
 M6Y  O09  C08  C07  120.42  3.000
 M6Y  N10  C08  C07  117.66  3.000
 M6Y  H13  C11  H12  108.23  3.000
 M6Y  H13  C11  N10  110.80  3.000
 M6Y  H12  C11  N10  111.57  3.000
 M6Y  H13  C11  C12  111.32  3.000
 M6Y  H12  C11  C12  112.08  3.000
 M6Y  N10  C11  C12  102.84  3.000
 M6Y  H15  C12  H14  108.07  3.000
 M6Y  H15  C12  C11  112.25  3.000
 M6Y  H14  C12  C11  110.01  3.000
 M6Y  H15  C12  C13  113.23  3.000
 M6Y  H14  C12  C13  110.64  3.000
 M6Y  C11  C12  C13  102.59  3.000
 M6Y  H16  C14  N10  109.27  3.000
 M6Y  H16  C14  C15  108.76  3.000
 M6Y  N10  C14  C15  113.31  3.000
 M6Y  H16  C14  C13  109.66  3.000
 M6Y  N10  C14  C13  102.94  3.000
 M6Y  C15  C14  C13  112.74  3.000
 M6Y  H17  C16  C17  119.39  3.000
 M6Y  H17  C16  C15  120.04  3.000
 M6Y  C17  C16  C15  120.57  3.000
 M6Y  H18  C18  C19  120.38  3.000
 M6Y  H18  C18  C17  120.15  3.000
 M6Y  C19  C18  C17  119.47  3.000
 M6Y  H19  C19  C18  120.13  3.000
 M6Y  H19  C19  C20  119.82  3.000
 M6Y  C18  C19  C20  120.04  3.000
 M6Y  C14  N10  C11  112.49  3.000
 M6Y  C14  N10  C08  120.16  3.000
 M6Y  C11  N10  C08  126.68  3.000
 M6Y  H30  N21  C06  117.07  3.000
 M6Y  H30  N21  C22  118.03  3.000
 M6Y  C06  N21  C22  124.64  3.000
 M6Y  H29  N03  C02  116.19  3.000
 M6Y  H29  N03  C04  120.21  3.000
 M6Y  C02  N03  C04  123.37  3.000
 M6Y  H8   C02  C01  108.99  3.000
 M6Y  H8   C02  C30  109.54  3.000
 M6Y  C01  C02  C30  109.98  3.000
 M6Y  H8   C02  N03  108.36  3.000
 M6Y  C30  C02  N03  107.74  3.000
 M6Y  C01  C02  N03  112.18  3.000
 M6Y  N32  C30  O31  124.30  3.000
 M6Y  O31  C30  C02  121.23  3.000
 M6Y  N32  C30  C02  114.41  3.000
 M6Y  H7   C01  H6   107.84  3.000
 M6Y  H7   C01  H5   108.46  3.000
 M6Y  H6   C01  H5   108.36  3.000
 M6Y  H7   C01  C02  109.99  3.000
 M6Y  H6   C01  C02  111.21  3.000
 M6Y  H5   C01  C02  110.88  3.000
 M6Y  H25  C33  H24  106.90  3.000
 M6Y  H25  C33  N32  109.75  3.000
 M6Y  H24  C33  N32  108.22  3.000
 M6Y  H25  C33  C34  108.95  3.000
 M6Y  H24  C33  C34  111.20  3.000
 M6Y  N32  C33  C34  111.70  3.000
 M6Y  C40  C34  C35  116.92  3.000
 M6Y  C40  C34  C33  121.47  3.000
 M6Y  C35  C34  C33  121.59  3.000
 M6Y  H26  C35  C36  119.04  3.000
 M6Y  H26  C35  C34  118.95  3.000
 M6Y  C36  C35  C34  122.01  3.000
 M6Y  H27  C36  C37  120.75  3.000
 M6Y  H27  C36  C35  121.13  3.000
 M6Y  C37  C36  C35  118.12  3.000
 M6Y  F38  C37  C39  118.26  3.000
 M6Y  C39  C37  C36  122.40  3.000
 M6Y  F38  C37  C36  119.35  3.000
 M6Y  H28  C39  C40  121.22  3.000
 M6Y  H28  C39  C37  121.51  3.000
 M6Y  C40  C39  C37  117.27  3.000
 M6Y  F41  C40  C39  118.10  3.000
 M6Y  F41  C40  C34  118.63  3.000
 M6Y  C39  C40  C34  123.27  3.000
 M6Y  H31  N32  C33  116.94  3.000
 M6Y  H31  N32  C30  118.66  3.000
 M6Y  C33  N32  C30  124.39  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
 M6Y  CONST_01  O28  N29  C24  C25    0.00   0.0  0
 M6Y  CONST_02  N29  O28  C26  C25    0.00   0.0  0
 M6Y  CONST_03  N29  C24  C25  C26    0.00   0.0  0
 M6Y  CONST_04  C24  N29  O28  C26    0.00   0.0  0
 M6Y  CONST_05  C24  C25  C26  O28    0.00   0.0  0
 M6Y  CONST_06  C18  C19  C20  C15    0.00   0.0  0
 M6Y  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 M6Y  CONST_08  C20  C19  C18  C17    0.00   0.0  0
 M6Y  CONST_09  C20  C15  C16  C17    0.00   0.0  0
 M6Y  CONST_10  C19  C20  C15  C16    0.00   0.0  0
 M6Y  CONST_11  C19  C18  C17  C16    0.00   0.0  0
 M6Y  CONST_12  C37  C36  C35  C34    0.00   0.0  0
 M6Y  CONST_13  C37  C39  C40  C34    0.00   0.0  0
 M6Y  CONST_14  C39  C40  C34  C35    0.00   0.0  0
 M6Y  CONST_15  C39  C37  C36  C35    0.00   0.0  0
 M6Y  CONST_16  C40  C34  C35  C36    0.00   0.0  0
 M6Y  CONST_17  C40  C39  C37  C36    0.00   0.0  0
 M6Y  CONST_18  C14  C15  C16  C17  180.00   0.0  0
 M6Y  CONST_19  C19  C20  C15  C14  180.00   0.0  0
 M6Y  CONST_20  C22  C24  C25  C26  180.00   0.0  0
 M6Y  CONST_21  C24  C25  C26  C27  180.00   0.0  0
 M6Y  CONST_22  N29  O28  C26  C27  180.00   0.0  0
 M6Y  CONST_23  C22  C24  N29  O28  180.00   0.0  0
 M6Y  CONST_24  C36  C35  C34  C33  180.00   0.0  0
 M6Y  CONST_25  C39  C40  C34  C33  180.00   0.0  0
 M6Y  CONST_26  F41  C40  C34  C35  180.00   0.0  0
 M6Y  CONST_27  F38  C37  C36  C35  180.00   0.0  0
 M6Y  CONST_28  F41  C40  C39  C37  180.00   0.0  0
 M6Y  CONST_29  F38  C37  C39  C40  180.00   0.0  0
 M6Y  CONST_30  H20  C25  C26  O28  180.00   0.0  0
 M6Y  CONST_31  H19  C19  C20  C15  180.00   0.0  0
 M6Y  CONST_32  H3   C17  C16  C15  180.00   0.0  0
 M6Y  CONST_33  H17  C16  C15  C20  180.00   0.0  0
 M6Y  CONST_34  H18  C18  C19  C20  180.00   0.0  0
 M6Y  CONST_35  H4   C20  C15  C14    0.00   0.0  0
 M6Y  CONST_36  H27  C36  C35  C34  180.00   0.0  0
 M6Y  CONST_37  H28  C39  C40  C34  180.00   0.0  0
 M6Y  CONST_38  H26  C35  C36  C37  180.00   0.0  0
 M6Y  CONST_39  C11  N10  C08  C07    0.00   0.0  0
 M6Y  CONST_40  C14  N10  C08  C07  180.00   0.0  0
 M6Y  CONST_41  O09  C08  N10  C11  180.00   0.0  0
 M6Y  CONST_42  O09  C08  N10  C14    0.00   0.0  0
 M6Y  CONST_43  C06  N21  C22  C24  180.00   0.0  0
 M6Y  CONST_44  H30  N21  C22  C24    0.00   0.0  0
 M6Y  CONST_45  C06  N21  C22  O23    0.00   0.0  0
 M6Y  CONST_46  C02  N03  C04  C06  180.00   0.0  0
 M6Y  CONST_47  C02  N03  C04  O05    0.00   0.0  0
 M6Y  CONST_48  C33  N32  C30  C02  180.00   0.0  0
 M6Y  CONST_49  C33  N32  C30  O31    0.00   0.0  0
 M6Y  CONST_50  H29  N03  C04  C06    0.00   0.0  0
 M6Y  CONST_51  H31  N32  C30  C02    0.00   0.0  0
 M6Y  Var_01    N10  C11  C12  C13   34.59  30.0  1
 M6Y  Var_02    C14  C13  C12  C11  -39.18  30.0  1
 M6Y  Var_03    C14  N10  C11  C12  -17.77  30.0  1
 M6Y  Var_04    O23  C22  C24  C25    7.41  30.0  2
 M6Y  Var_05    N32  C33  C34  C35  113.60  30.0  2
 M6Y  Var_06    H21  C27  C26  C25  123.95  30.0  2
 M6Y  Var_07    N10  C08  C07  C06  134.29  30.0  3
 M6Y  Var_08    C34  C33  N32  C30  121.95  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
 M6Y  chir_01  C06  C04  C07  N21  positiv
 M6Y  chir_02  C14  N10  C13  C15  positiv
 M6Y  chir_03  C02  N03  C01  C30  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
 M6Y  plan-1  C25  0.020
 M6Y  plan-1  C26  0.020
 M6Y  plan-1  C27  0.020
 M6Y  plan-1  O28  0.020
 M6Y  plan-1  N29  0.020
 M6Y  plan-1  C24  0.020
 M6Y  plan-1  C22  0.020
 M6Y  plan-1  H20  0.020
 M6Y  plan-2  C15  0.020
 M6Y  plan-2  C17  0.020
 M6Y  plan-2  C20  0.020
 M6Y  plan-2  C14  0.020
 M6Y  plan-2  C16  0.020
 M6Y  plan-2  C18  0.020
 M6Y  plan-2  C19  0.020
 M6Y  plan-2  H3   0.020
 M6Y  plan-2  H4   0.020
 M6Y  plan-2  H17  0.020
 M6Y  plan-2  H18  0.020
 M6Y  plan-2  H19  0.020
 M6Y  plan-3  C33  0.020
 M6Y  plan-3  C34  0.020
 M6Y  plan-3  C35  0.020
 M6Y  plan-3  C36  0.020
 M6Y  plan-3  C37  0.020
 M6Y  plan-3  C39  0.020
 M6Y  plan-3  C40  0.020
 M6Y  plan-3  F38  0.020
 M6Y  plan-3  F41  0.020
 M6Y  plan-3  H26  0.020
 M6Y  plan-3  H27  0.020
 M6Y  plan-3  H28  0.020
 M6Y  plan-4  C04  0.020
 M6Y  plan-4  C06  0.020
 M6Y  plan-4  N03  0.020
 M6Y  plan-4  C02  0.020
 M6Y  plan-4  H29  0.020
 M6Y  plan-4  O05  0.020
 M6Y  plan-5  C07  0.020
 M6Y  plan-5  C08  0.020
 M6Y  plan-5  C11  0.020
 M6Y  plan-5  C14  0.020
 M6Y  plan-5  N10  0.020
 M6Y  plan-5  O09  0.020
 M6Y  plan-6  C02  0.020
 M6Y  plan-6  C30  0.020
 M6Y  plan-6  O31  0.020
 M6Y  plan-6  C33  0.020
 M6Y  plan-6  N32  0.020
 M6Y  plan-6  H31  0.020
 M6Y  plan-7  C24  0.020
 M6Y  plan-7  C22  0.020
 M6Y  plan-7  O23  0.020
 M6Y  plan-7  C06  0.020
 M6Y  plan-7  N21  0.020
 M6Y  plan-7  H30  0.020

