# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 21:04:26 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
#
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
 3M6  3M6  "(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid"  ligand  76  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3M6
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
 3M6  C11  C  C     0   0.741  15.7933  55.4241  32.6652
 3M6  C14  C  CR6   0   0.359  16.5029  53.4051  33.9300
 3M6  C15  C  CR16  0  -0.285  16.5318  52.0060  33.8449
 3M6  C16  C  CR16  0  -0.282  17.0104  51.2360  34.8827
 3M6  C25  C  CR6   0   0.380  12.3414  56.6989  33.8420
 3M6  C26  C  CR6   0   0.092  12.7415  56.1952  35.1002
 3M6  C01  C  CH3   0  -0.685  10.3786  57.6977  29.1288
 3M6  C02  C  CH1   0  -0.254   9.8684  58.4574  30.3458
 3M6  N03  N  NT    0  -0.362  10.5763  58.1622  31.5845
 3M6  C04  C  CH2   0  -0.354  11.5424  59.1304  32.0613
 3M6  C05  C  CH1   0  -0.230  12.9288  58.9136  31.4536
 3M6  C06  C  CH3   0  -0.689  13.8894  59.9907  31.9399
 3M6  C07  C  CH1   0   0.046  13.3835  57.4932  31.7729
 3M6  C08  C  CH2   0  -0.319  14.8106  57.1866  31.3327
 3M6  N09  N  NT    0  -0.520  15.1568  55.7920  31.5247
 3M6  C10  C  CH3   0  -0.514  14.6254  54.8319  30.5738
 3M6  O12  O  O     0  -0.449  16.1864  56.2402  33.4971
 3M6  N13  N  NH1   0  -0.822  15.9748  54.0748  32.8309
 3M6  C17  C  CR6   0  -0.208  17.4806  51.8393  36.0468
 3M6  C18  C  CR16  0  -0.244  17.4608  53.2227  36.1350
 3M6  C19  C  CR16  0  -0.327  16.9814  54.0069  35.0958
 3M6  C20  C  CT    0   1.070  17.9941  50.9860  37.1583
 3M6  F21  F  F     0  -0.347  19.0756  50.2777  36.7927
 3M6  F22  F  F     0  -0.326  18.3431  51.6979  38.2349
 3M6  F23  F  F     0  -0.304  17.0840  50.0866  37.5656
 3M6  O24  O  O2    0  -0.492  13.3405  57.2982  33.1821
 3M6  S28  S  S     0   1.296  14.3272  57.4900  36.7716
 3M6  O29  O  OS    0  -0.521  13.4828  57.1052  37.8878
 3M6  O30  O  OS    0  -0.726  15.7688  57.5560  36.9339
 3M6  C31  C  CR6   0  -0.138  13.7420  59.0616  36.2048
 3M6  C32  C  CR16  0  -0.240  12.3740  59.3150  36.2095
 3M6  C33  C  CR16  0  -0.366  11.9041  60.5376  35.7612
 3M6  C34  C  CR6   0   0.556  12.8183  61.4851  35.3378
 3M6  F35  F  F     0  -0.246  12.3672  62.6676  34.9112
 3M6  C36  C  CR16  0  -0.407  14.1812  61.2541  35.3423
 3M6  C37  C  CR16  0  -0.287  14.6465  60.0221  35.7730
 3M6  C38  C  CR16  0  -0.300  11.8535  55.5035  35.9017
 3M6  C39  C  CR16  0  -0.241  10.5379  55.3391  35.4955
 3M6  C40  C  CR16  0  -0.299  10.1381  55.8427  34.2777
 3M6  C41  C  CR6   0  -0.060  11.0126  56.5343  33.4258
 3M6  C42  C  C     0   0.485  10.3531  56.9522  32.1377
 3M6  O43  O  O     0  -0.341   9.5245  56.1962  31.6438
 3M6  C44  C  C     0   0.551   8.3627  58.3170  30.5239
 3M6  O45  O  OH1   0  -0.606   7.9564  58.7709  31.7024
 3M6  O46  O  O     0  -0.435   7.6137  57.9332  29.6637
 3M6  H1   H  HCR6  0   0.274  16.1663  51.5147  32.9509
 3M6  H2   H  HCR6  0   0.253  17.0089  50.1588  34.7727
 3M6  H3   H  HCH3  0   0.251  11.4522  57.8474  29.0233
 3M6  H4   H  HCH3  0   0.252  10.1838  56.6306  29.1958
 3M6  H5   H  HCH3  0   0.243   9.9075  58.0771  28.2238
 3M6  H6   H  HCH1  0   0.308  10.0298  59.5244  30.1600
 3M6  H7   H  HCH2  0   0.252  11.1797  60.1257  31.8022
 3M6  H8   H  HCH2  0   0.266  11.5847  59.1118  33.1522
 3M6  H9   H  HCH1  0   0.186  12.8444  58.9910  30.3645
 3M6  H10  H  HCH3  0   0.252  13.4611  60.9806  31.7765
 3M6  H11  H  HCH3  0   0.217  14.0954  59.8956  33.0052
 3M6  H12  H  HCH3  0   0.271  14.8392  59.9605  31.4071
 3M6  H13  H  HCH1  0   0.255  12.7229  56.7733  31.2759
 3M6  H14  H  HCH2  0   0.278  15.5231  57.8121  31.8653
 3M6  H15  H  HCH2  0   0.291  14.9039  57.4280  30.2716
 3M6  H16  H  HCH3  0   0.252  15.4101  54.2015  30.1515
 3M6  H17  H  HCH3  0   0.206  13.8507  54.1972  31.0094
 3M6  H18  H  HCH3  0   0.282  14.1778  55.3735  29.7451
 3M6  H19  H  HNH1  0   0.396  15.6561  53.4611  32.0976
 3M6  H20  H  HCR6  0   0.238  17.8196  53.7276  37.0215
 3M6  H21  H  HCR6  0   0.277  16.9856  55.0764  35.2129
 3M6  H22  H  HNC1  0   0.416  14.7867  56.4797  34.8207
 3M6  H23  H  HCR6  0   0.280  11.6664  58.5781  36.5636
 3M6  H24  H  HCR6  0   0.298  10.8437  60.7513  35.7524
 3M6  H25  H  HCR6  0   0.292  14.8704  62.0183  35.0091
 3M6  H26  H  HCR6  0   0.298  15.7099  59.8264  35.7736
 3M6  H27  H  HCR6  0   0.278  12.1955  55.0867  36.8381
 3M6  H28  H  HCR6  0   0.286   9.8348  54.8085  36.1221
 3M6  H29  H  HCR6  0   0.257   9.1137  55.7037  33.9630
 3M6  H30  H  HOH1  0   0.475   6.9914  58.7057  31.7626
 3M6  N27  N  NC1   0  -0.725  14.0676  56.4025  35.5467

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
 3M6  C01  C02  single    1.523  0.020  1.523
 3M6  O46  C44  double    1.203  0.020  1.203
 3M6  C02  C44  single    1.523  0.020  1.523
 3M6  C02  N03  single    1.457  0.020  1.457
 3M6  C44  O45  single    1.327  0.020  1.327
 3M6  C10  N09  single    1.452  0.020  1.452
 3M6  C08  N09  single    1.450  0.020  1.450
 3M6  C08  C07  single    1.525  0.020  1.525
 3M6  N09  C11  single    1.357  0.020  1.357
 3M6  N03  C04  single    1.449  0.020  1.449
 3M6  N03  C42  single    1.349  0.020  1.349
 3M6  C05  C07  single    1.525  0.020  1.525
 3M6  C05  C04  single    1.529  0.020  1.529
 3M6  C05  C06  single    1.523  0.020  1.523
 3M6  O43  C42  double    1.226  0.020  1.226
 3M6  C07  O24  single    1.423  0.020  1.423
 3M6  C42  C41  single    1.506  0.020  1.506
 3M6  C11  N13  single    1.372  0.020  1.372
 3M6  C11  O12  double    1.230  0.020  1.230
 3M6  N13  C14  single    1.391  0.020  1.391
 3M6  O24  C25  single    1.339  0.020  1.339
 3M6  C41  C25  aromatic  1.402  0.020  1.402
 3M6  C41  C40  aromatic  1.403  0.020  1.403
 3M6  C25  C26  aromatic  1.413  0.020  1.413
 3M6  C15  C14  aromatic  1.402  0.020  1.402
 3M6  C15  C16  aromatic  1.378  0.020  1.378
 3M6  C14  C19  aromatic  1.396  0.020  1.396
 3M6  C40  C39  aromatic  1.377  0.020  1.377
 3M6  C16  C17  aromatic  1.393  0.020  1.393
 3M6  C19  C18  aromatic  1.387  0.020  1.387
 3M6  C26  N27  single    1.415  0.020  1.415
 3M6  C26  C38  aromatic  1.382  0.020  1.382
 3M6  C36  C37  aromatic  1.386  0.020  1.386
 3M6  C36  C34  aromatic  1.382  0.020  1.382
 3M6  N27  S28  single    1.658  0.020  1.658
 3M6  C37  C31  aromatic  1.388  0.020  1.388
 3M6  C39  C38  aromatic  1.387  0.020  1.387
 3M6  F35  C34  single    1.336  0.020  1.336
 3M6  C34  C33  aromatic  1.383  0.020  1.383
 3M6  C17  C18  aromatic  1.386  0.020  1.386
 3M6  C17  C20  single    1.492  0.020  1.492
 3M6  C31  S28  single    1.770  0.020  1.770
 3M6  C31  C32  aromatic  1.391  0.020  1.391
 3M6  S28  O30  double    1.452  0.020  1.452
 3M6  S28  O29  double    1.452  0.020  1.452
 3M6  C33  C32  aromatic  1.384  0.020  1.384
 3M6  F21  C20  single    1.343  0.020  1.343
 3M6  C20  F23  single    1.343  0.020  1.343
 3M6  C20  F22  single    1.337  0.020  1.337
 3M6  C15  H1   single    0.930  0.020  1.080
 3M6  C16  H2   single    0.930  0.020  1.080
 3M6  C01  H3   single    0.970  0.020  1.090
 3M6  C01  H4   single    0.970  0.020  1.090
 3M6  C01  H5   single    0.970  0.020  1.090
 3M6  C02  H6   single    0.970  0.020  1.090
 3M6  C04  H7   single    0.970  0.020  1.090
 3M6  C04  H8   single    0.970  0.020  1.090
 3M6  C05  H9   single    0.970  0.020  1.090
 3M6  C06  H10  single    0.970  0.020  1.090
 3M6  C06  H11  single    0.970  0.020  1.090
 3M6  C06  H12  single    0.970  0.020  1.090
 3M6  C07  H13  single    0.970  0.020  1.090
 3M6  C08  H14  single    0.970  0.020  1.090
 3M6  C08  H15  single    0.970  0.020  1.090
 3M6  C10  H16  single    0.970  0.020  1.090
 3M6  C10  H17  single    0.970  0.020  1.090
 3M6  C10  H18  single    0.970  0.020  1.090
 3M6  N13  H19  single    0.860  0.020  1.020
 3M6  C18  H20  single    0.930  0.020  1.080
 3M6  C19  H21  single    0.930  0.020  1.080
 3M6  N27  H22  single    0.890  0.020  1.040
 3M6  C32  H23  single    0.930  0.020  1.080
 3M6  C33  H24  single    0.930  0.020  1.080
 3M6  C36  H25  single    0.930  0.020  1.080
 3M6  C37  H26  single    0.930  0.020  1.080
 3M6  C38  H27  single    0.930  0.020  1.080
 3M6  C39  H28  single    0.930  0.020  1.080
 3M6  C40  H29  single    0.930  0.020  1.080
 3M6  O45  H30  single    0.850  0.020  0.980

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
 3M6  N13  C11  O12  121.93  3.000
 3M6  O12  C11  N09  122.59  3.000
 3M6  N13  C11  N09  115.49  3.000
 3M6  C19  C14  N13  125.60  3.000
 3M6  C19  C14  C15  118.27  3.000
 3M6  N13  C14  C15  116.12  3.000
 3M6  H1   C15  C16  119.02  3.000
 3M6  H1   C15  C14  119.71  3.000
 3M6  C16  C15  C14  121.27  3.000
 3M6  H2   C16  C17  121.08  3.000
 3M6  H2   C16  C15  118.61  3.000
 3M6  C17  C16  C15  120.31  3.000
 3M6  C41  C25  O24  127.84  3.000
 3M6  C41  C25  C26  119.39  3.000
 3M6  O24  C25  C26  112.77  3.000
 3M6  C38  C26  N27  119.53  3.000
 3M6  C38  C26  C25  120.86  3.000
 3M6  N27  C26  C25  119.62  3.000
 3M6  H5   C01  H4   108.42  3.000
 3M6  H5   C01  H3   107.35  3.000
 3M6  H4   C01  H3   108.52  3.000
 3M6  H5   C01  C02  110.22  3.000
 3M6  H4   C01  C02  112.36  3.000
 3M6  H3   C01  C02  109.82  3.000
 3M6  H6   C02  C44  104.80  3.000
 3M6  H6   C02  N03  105.67  3.000
 3M6  C44  C02  N03  111.24  3.000
 3M6  H6   C02  C01  107.52  3.000
 3M6  N03  C02  C01  114.56  3.000
 3M6  C44  C02  C01  112.26  3.000
 3M6  C42  N03  C04  125.09  3.000
 3M6  C42  N03  C02  116.74  3.000
 3M6  C04  N03  C02  117.94  3.000
 3M6  H8   C04  H7   105.41  3.000
 3M6  H8   C04  C05  111.07  3.000
 3M6  H7   C04  C05  109.66  3.000
 3M6  H8   C04  N03  110.08  3.000
 3M6  H7   C04  N03  108.06  3.000
 3M6  C05  C04  N03  112.28  3.000
 3M6  H9   C05  C07  107.28  3.000
 3M6  H9   C05  C06  108.43  3.000
 3M6  C07  C05  C06  113.81  3.000
 3M6  H9   C05  C04  108.38  3.000
 3M6  C06  C05  C04  110.16  3.000
 3M6  C07  C05  C04  108.61  3.000
 3M6  H12  C06  H11  108.12  3.000
 3M6  H12  C06  H10  107.11  3.000
 3M6  H11  C06  H10  107.45  3.000
 3M6  H12  C06  C05  111.97  3.000
 3M6  H11  C06  C05  111.71  3.000
 3M6  H10  C06  C05  110.26  3.000
 3M6  H13  C07  O24  109.92  3.000
 3M6  H13  C07  C08  107.52  3.000
 3M6  O24  C07  C08  106.66  3.000
 3M6  H13  C07  C05  109.70  3.000
 3M6  O24  C07  C05  109.01  3.000
 3M6  C08  C07  C05  113.95  3.000
 3M6  H15  C08  H14  107.02  3.000
 3M6  H15  C08  N09  108.72  3.000
 3M6  H14  C08  N09  109.39  3.000
 3M6  H15  C08  C07  108.42  3.000
 3M6  H14  C08  C07  110.87  3.000
 3M6  N09  C08  C07  112.26  3.000
 3M6  C10  N09  C08  117.51  3.000
 3M6  C08  N09  C11  118.95  3.000
 3M6  C10  N09  C11  122.88  3.000
 3M6  H18  C10  H17  107.56  3.000
 3M6  H18  C10  H16  106.79  3.000
 3M6  H17  C10  H16  109.18  3.000
 3M6  H18  C10  N09  108.71  3.000
 3M6  H17  C10  N09  112.50  3.000
 3M6  H16  C10  N09  111.85  3.000
 3M6  H19  N13  C14  113.69  3.000
 3M6  H19  N13  C11  117.99  3.000
 3M6  C14  N13  C11  128.26  3.000
 3M6  C20  C17  C18  121.88  3.000
 3M6  C20  C17  C16  119.40  3.000
 3M6  C18  C17  C16  118.72  3.000
 3M6  H20  C18  C19  117.69  3.000
 3M6  H20  C18  C17  120.89  3.000
 3M6  C19  C18  C17  121.42  3.000
 3M6  H21  C19  C18  118.62  3.000
 3M6  H21  C19  C14  121.37  3.000
 3M6  C18  C19  C14  120.01  3.000
 3M6  F23  C20  F22  106.82  3.000
 3M6  F22  C20  F21  106.84  3.000
 3M6  F23  C20  F21  105.96  3.000
 3M6  F22  C20  C17  112.64  3.000
 3M6  F23  C20  C17  112.07  3.000
 3M6  F21  C20  C17  112.07  3.000
 3M6  C07  O24  C25  124.88  3.000
 3M6  C31  S28  O30  108.88  3.000
 3M6  O30  S28  O29  120.24  3.000
 3M6  C31  S28  O29  106.81  3.000
 3M6  O29  S28  N27  107.64  3.000
 3M6  O30  S28  N27  105.53  3.000
 3M6  C31  S28  N27  107.09  3.000
 3M6  C37  C31  C32  121.04  3.000
 3M6  C32  C31  S28  119.06  3.000
 3M6  C37  C31  S28  119.90  3.000
 3M6  H23  C32  C33  119.07  3.000
 3M6  H23  C32  C31  121.36  3.000
 3M6  C33  C32  C31  119.57  3.000
 3M6  H24  C33  C34  120.67  3.000
 3M6  H24  C33  C32  120.65  3.000
 3M6  C34  C33  C32  118.67  3.000
 3M6  C36  C34  F35  118.82  3.000
 3M6  F35  C34  C33  118.76  3.000
 3M6  C36  C34  C33  122.43  3.000
 3M6  H25  C36  C37  120.66  3.000
 3M6  H25  C36  C34  120.60  3.000
 3M6  C37  C36  C34  118.73  3.000
 3M6  H26  C37  C36  119.44  3.000
 3M6  H26  C37  C31  121.02  3.000
 3M6  C36  C37  C31  119.54  3.000
 3M6  H27  C38  C39  120.56  3.000
 3M6  H27  C38  C26  119.49  3.000
 3M6  C39  C38  C26  119.95  3.000
 3M6  H28  C39  C40  120.22  3.000
 3M6  H28  C39  C38  120.36  3.000
 3M6  C40  C39  C38  119.41  3.000
 3M6  H29  C40  C41  118.52  3.000
 3M6  H29  C40  C39  119.06  3.000
 3M6  C41  C40  C39  122.42  3.000
 3M6  C42  C41  C40  112.52  3.000
 3M6  C40  C41  C25  117.93  3.000
 3M6  C42  C41  C25  129.51  3.000
 3M6  O43  C42  C41  118.00  3.000
 3M6  C41  C42  N03  121.81  3.000
 3M6  O43  C42  N03  119.99  3.000
 3M6  O46  C44  O45  123.61  3.000
 3M6  O45  C44  C02  112.03  3.000
 3M6  O46  C44  C02  124.14  3.000
 3M6  H30  O45  C44  109.70  3.000
 3M6  H22  N27  S28  111.35  3.000
 3M6  H22  N27  C26  116.44  3.000
 3M6  S28  N27  C26  118.42  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
 3M6  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 3M6  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 3M6  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 3M6  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 3M6  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 3M6  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 3M6  CONST_07  C39  C38  C26  C25     0.00   0.0  0
 3M6  CONST_08  C40  C39  C38  C26     0.00   0.0  0
 3M6  CONST_09  C34  C36  C37  C31     0.00   0.0  0
 3M6  CONST_10  C34  C33  C32  C31     0.00   0.0  0
 3M6  CONST_11  C36  C37  C31  C32     0.00   0.0  0
 3M6  CONST_12  C36  C34  C33  C32     0.00   0.0  0
 3M6  CONST_13  C37  C36  C34  C33     0.00   0.0  0
 3M6  CONST_14  C37  C31  C32  C33     0.00   0.0  0
 3M6  CONST_15  C41  C40  C39  C38     0.00   0.0  0
 3M6  CONST_16  C20  C17  C16  C15   180.00   0.0  0
 3M6  CONST_17  N13  C14  C15  C16   180.00   0.0  0
 3M6  CONST_18  C18  C19  C14  N13   180.00   0.0  0
 3M6  CONST_19  C20  C17  C18  C19   180.00   0.0  0
 3M6  CONST_20  C39  C38  C26  N27   180.00   0.0  0
 3M6  CONST_21  C36  C37  C31  S28   180.00   0.0  0
 3M6  CONST_22  C33  C32  C31  S28   180.00   0.0  0
 3M6  CONST_23  F35  C34  C33  C32   180.00   0.0  0
 3M6  CONST_24  C37  C36  C34  F35   180.00   0.0  0
 3M6  CONST_25  H2   C16  C15  C14   180.00   0.0  0
 3M6  CONST_26  H20  C18  C19  C14   180.00   0.0  0
 3M6  CONST_27  H21  C19  C14  C15   180.00   0.0  0
 3M6  CONST_28  H20  C18  C17  C16   180.00   0.0  0
 3M6  CONST_29  H27  C38  C26  C25   180.00   0.0  0
 3M6  CONST_30  H28  C39  C38  C26   180.00   0.0  0
 3M6  CONST_31  H1   C15  C16  C17   180.00   0.0  0
 3M6  CONST_32  H21  C19  C18  C17   180.00   0.0  0
 3M6  CONST_33  H2   C16  C17  C18   180.00   0.0  0
 3M6  CONST_34  H1   C15  C14  C19   180.00   0.0  0
 3M6  CONST_35  H25  C36  C37  C31   180.00   0.0  0
 3M6  CONST_36  H24  C33  C32  C31   180.00   0.0  0
 3M6  CONST_37  H26  C37  C31  C32   180.00   0.0  0
 3M6  CONST_38  H25  C36  C34  C33   180.00   0.0  0
 3M6  CONST_39  H26  C37  C36  C34   180.00   0.0  0
 3M6  CONST_40  H23  C32  C33  C34   180.00   0.0  0
 3M6  CONST_41  H24  C33  C34  C36   180.00   0.0  0
 3M6  CONST_42  H23  C32  C31  C37   180.00   0.0  0
 3M6  CONST_43  H29  C40  C39  C38   180.00   0.0  0
 3M6  CONST_44  H27  C38  C39  C40   180.00   0.0  0
 3M6  CONST_45  H28  C39  C40  C41   180.00   0.0  0
 3M6  CONST_46  C15  C14  N13  C11   180.00   0.0  0
 3M6  CONST_47  C19  C14  N13  C11     0.00   0.0  0
 3M6  CONST_50  H19  N13  C14  C15     0.00   0.0  0
 3M6  CONST_52  H19  N13  C14  C19   180.00   0.0  0
 3M6  CONST_54  O12  C11  N13  C14     0.00   0.0  0
 3M6  CONST_55  N09  C11  N13  C14   180.00   0.0  0
 3M6  CONST_56  O12  C11  N09  C08     0.00   0.0  0
 3M6  CONST_57  O12  C11  N09  C10   180.00   0.0  0
 3M6  CONST_58  N13  C11  N09  C08   180.00   0.0  0
 3M6  CONST_59  N13  C11  N09  C10     0.00   0.0  0
 3M6  CONST_60  H19  N13  C11  O12   180.00   0.0  0
 3M6  CONST_61  H30  O45  C44  C02   180.00   0.0  0
 3M6  CONST_62  H19  N13  C11  N09     0.00   0.0  0
 3M6  CONST_63  H30  O45  C44  O46     0.00   0.0  0
 3M6  Var_01    F21  C20  C17  C16    62.84  30.0  2
 3M6  Var_02    F23  C20  C17  C16   -56.14  30.0  2
 3M6  Var_03    F22  C20  C17  C16  -176.63  30.0  2
 3M6  Var_04    C31  S28  N27  C26   -59.96  30.0  3
 3M6  Var_05    F21  C20  C17  C18  -116.93  30.0  2
 3M6  Var_06    F23  C20  C17  C18   124.08  30.0  2
 3M6  Var_07    F22  C20  C17  C18     3.59  30.0  2
 3M6  Var_08    C37  C31  S28  N27  -102.50  30.0  2
 3M6  Var_09    C32  C31  S28  N27    77.93  30.0  2
 3M6  Var_10    C37  C31  S28  O29   142.40  30.0  2
 3M6  Var_11    C32  C31  S28  O29   -37.17  30.0  2
 3M6  Var_12    C37  C31  S28  O30    11.15  30.0  2
 3M6  Var_13    C32  C31  S28  O30  -168.42  30.0  2
 3M6  Var_14    C07  C08  N09  C11   -94.78  30.0  3
 3M6  Var_15    O30  S28  N27  C26  -175.86  30.0  3
 3M6  Var_16    O29  S28  N27  C26    54.57  30.0  3
 3M6  Var_17    C10  N09  C08  C07    76.22  30.0  3
 3M6  Var_18    H22  N27  S28  C31    79.07  30.0  3
 3M6  Var_19    H16  C10  N09  C11   -61.62  30.0  3
 3M6  Var_20    H17  C10  N09  C11    61.69  30.0  3
 3M6  Var_21    H18  C10  N09  C11  -179.29  30.0  3
 3M6  Var_22    H14  C08  N09  C11    28.73  30.0  3
 3M6  Var_23    H15  C08  N09  C11   145.27  30.0  3
 3M6  Var_24    H16  C10  N09  C08   127.76  30.0  3
 3M6  Var_25    H17  C10  N09  C08  -108.92  30.0  3
 3M6  Var_26    H18  C10  N09  C08    10.10  30.0  3
 3M6  Var_27    H14  C08  N09  C10  -160.27  30.0  3
 3M6  Var_28    H15  C08  N09  C10   -43.73  30.0  3
 3M6  Var_29    H22  N27  S28  O29  -166.39  30.0  3
 3M6  Var_30    H22  N27  S28  O30   -36.83  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
 3M6  chir_01  C02  C01  C44  N03  negativ
 3M6  chir_02  C05  C06  C04  C07  positiv
 3M6  chir_03  C07  O24  C05  C08  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
 3M6  plan-1  C14  0.020
 3M6  plan-1  C15  0.020
 3M6  plan-1  C16  0.020
 3M6  plan-1  N13  0.020
 3M6  plan-1  C17  0.020
 3M6  plan-1  C18  0.020
 3M6  plan-1  C19  0.020
 3M6  plan-1  C20  0.020
 3M6  plan-1  H1   0.020
 3M6  plan-1  H2   0.020
 3M6  plan-1  H20  0.020
 3M6  plan-1  H21  0.020
 3M6  plan-2  C02  0.020
 3M6  plan-2  N03  0.020
 3M6  plan-2  C04  0.020
 3M6  plan-2  C41  0.020
 3M6  plan-2  C42  0.020
 3M6  plan-2  O43  0.020
 3M6  plan-3  C02  0.020
 3M6  plan-3  C44  0.020
 3M6  plan-3  O45  0.020
 3M6  plan-3  O46  0.020
 3M6  plan-3  H30  0.020
 3M6  plan-4  S28  0.020
 3M6  plan-4  C31  0.020
 3M6  plan-4  C32  0.020
 3M6  plan-4  C33  0.020
 3M6  plan-4  C34  0.020
 3M6  plan-4  F35  0.020
 3M6  plan-4  C36  0.020
 3M6  plan-4  C37  0.020
 3M6  plan-4  H23  0.020
 3M6  plan-4  H24  0.020
 3M6  plan-4  H25  0.020
 3M6  plan-4  H26  0.020
 3M6  plan-5  C25  0.020
 3M6  plan-5  C26  0.020
 3M6  plan-5  O24  0.020
 3M6  plan-5  C38  0.020
 3M6  plan-5  C39  0.020
 3M6  plan-5  C40  0.020
 3M6  plan-5  C41  0.020
 3M6  plan-5  C42  0.020
 3M6  plan-5  H27  0.020
 3M6  plan-5  H28  0.020
 3M6  plan-5  H29  0.020
 3M6  plan-5  N27  0.020
 3M6  plan-6  C11  0.020
 3M6  plan-6  C14  0.020
 3M6  plan-6  C08  0.020
 3M6  plan-6  N09  0.020
 3M6  plan-6  C10  0.020
 3M6  plan-6  O12  0.020
 3M6  plan-6  N13  0.020
 3M6  plan-6  H19  0.020
 3M6  plan-7  C26  0.020
 3M6  plan-7  S28  0.020
 3M6  plan-7  H22  0.020
 3M6  plan-7  N27  0.020

