# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 02:31:05 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-{[cyclopropyl(dihydroxy)-lambda~4~-sulfanyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC\C=C/[C@@H]4C[C@]4(NC3=O)C(=O)N[S](O)(O)C5CC5)NC(=O)OC(C)(C)C)c6cc(Cl)ccc16
#
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
 3M7  3M7  'tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-{[cyclopropyl(dihydroxy)-lambda~4~-sulfanyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate'  ligand  100  52  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3M7
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
 3M7  C11   C   CR6   0   0.267  30.5793  11.9621  15.0666
 3M7  C10   C   CR16  0  -0.222  29.7120  11.5045  16.0181
 3M7  C13   C   CH3   0  -0.436  31.9317  10.0227  15.1430
 3M7  C01   C   CR16  0  -0.300  31.1695  13.8001  13.4907
 3M7  C02   C   CR16  0  -0.192  30.8886  15.0299  12.9585
 3M7  C03   C   CR6   0  -0.047  29.7669  15.7445  13.4084
 3M7  CL1   CL  CL    0  -0.105  29.4370  17.2892  12.7005
 3M7  C05   C   CR16  0  -0.258  28.9402  15.2467  14.3791
 3M7  C06   C   CR66  0  -0.072  29.2267  13.9843  14.9341
 3M7  C07   C   CR66  0   0.116  30.3427  13.2465  14.4895
 3M7  C08   C   CR6   0   0.503  28.4136  13.3881  15.9495
 3M7  N09   N   N     0  -0.451  28.6437  12.2216  16.4485
 3M7  O12   O   O2    0  -0.464  31.6539  11.3014  14.6058
 3M7  O14   O   O2    0  -0.480  27.3834  14.1265  16.3721
 3M7  C15   C   CH1   0  -0.019  26.4191  13.5402  17.2416
 3M7  C16   C   CH2   0  -0.293  25.4830  14.6654  17.6347
 3M7  C17   C   CH2   0  -0.514  25.4900  12.6105  16.4736
 3M7  C18   C   CH1   0  -0.181  24.6134  13.5792  15.6690
 3M7  C19   C   C     0   0.566  23.1910  13.0658  15.5233
 3M7  O20   O   O     0  -0.448  22.4032  13.0950  16.4480
 3M7  N21   N   NH1   0  -0.684  22.8806  12.5341  14.3205
 3M7  N22   N   NT    0  -0.471  24.6435  14.8029  16.4555
 3M7  C23   C   C     0   0.595  24.0769  15.9153  15.9589
 3M7  O24   O   O     0  -0.489  23.4492  15.8829  14.9097
 3M7  C25   C   CH1   0  -0.218  24.2524  17.2263  16.7349
 3M7  N26   N   NH1   0  -0.652  24.1705  18.3382  15.8250
 3M7  C27   C   C     0   0.766  25.0912  18.4539  14.8385
 3M7  O28   O   O     0  -0.503  26.1050  17.7882  14.7932
 3M7  O29   O   O2    0  -0.503  24.7377  19.4025  13.9752
 3M7  C30   C   CT    0   0.190  25.5521  19.7485  12.8218
 3M7  C31   C   CH3   0  -0.673  25.6948  18.5601  11.8785
 3M7  C32   C   CH3   0  -0.660  24.7423  20.8481  12.1452
 3M7  C33   C   CH3   0  -0.674  26.9060  20.2963  13.2558
 3M7  C34   C   CH2   0  -0.451  23.2399  17.4006  17.8740
 3M7  C35   C   CH2   0  -0.456  21.7579  17.3019  17.4758
 3M7  C36   C   CH2   0  -0.474  21.1412  15.9648  17.8776
 3M7  C37   C   CH2   0  -0.412  19.7595  15.6859  17.2926
 3M7  C38   C   CH2   0  -0.517  19.7698  15.6694  15.7518
 3M7  C39   C   C1    0  -0.217  18.8835  14.6181  15.1605
 3M7  C40   C   C1    0  -0.197  19.2588  13.6286  14.3453
 3M7  C41   C   CH1   0  -0.279  20.6370  13.4606  13.8427
 3M7  C42   C   CH2   0  -0.486  21.0200  12.6442  12.6548
 3M7  C43   C   CT    0   0.091  21.5231  12.2288  14.0107
 3M7  C44   C   C     0   0.442  21.0326  10.9388  14.5800
 3M7  O45   O   O     0  -0.643  19.7351  10.7483  14.4091
 3M7  N46   N   NH1   0  -0.661  21.7570  10.0600  15.1414
 3M7  S47   S   S     0   1.060  20.4303   7.4626  15.3251
 3M7  O48   O   OH1   0  -0.738  19.8865   5.9254  15.2370
 3M7  O49   O   OH1   0  -0.755  19.2076   8.3421  15.3557
 3M7  C50   C   CH1   0  -0.471  21.0422   7.4850  17.0021
 3M7  C51   C   CH2   0  -0.469  21.7521   6.3065  17.5824
 3M7  C52   C   CH2   0  -0.477  20.4081   6.7060  18.1069
 3M7  H101  H   HCR6  0   0.279  29.8330  10.5343  16.4818
 3M7  H131  H   HCH3  0   0.262  32.8320   9.6688  14.6479
 3M7  H132  H   HCH3  0   0.231  32.1121  10.0662  16.2202
 3M7  H133  H   HCH3  0   0.231  31.1206   9.3162  14.9482
 3M7  H011  H   HCR6  0   0.272  32.0317  13.2556  13.1329
 3M7  H021  H   HCR6  0   0.288  31.5253  15.4494  12.1916
 3M7  H051  H   HCR6  0   0.293  28.0783  15.8108  14.7100
 3M7  H151  H   HCH1  0   0.281  26.8997  13.0658  18.0977
 3M7  H161  H   HCH2  0   0.263  24.9007  14.3669  18.5104
 3M7  H162  H   HCH2  0   0.277  26.0152  15.5828  17.8804
 3M7  H171  H   HCH2  0   0.288  26.0067  11.8932  15.8394
 3M7  H172  H   HCH2  0   0.275  24.8910  12.0500  17.1949
 3M7  H181  H   HCH1  0   0.282  25.0514  13.7631  14.6828
 3M7  H211  H   HNH1  0   0.405  23.5560  12.5651  13.5729
 3M7  H251  H   HCH1  0   0.276  25.2456  17.2417  17.1870
 3M7  H261  H   HNH1  0   0.397  23.2782  18.7921  15.7022
 3M7  H311  H   HCH3  0   0.232  26.1696  18.8933  10.9548
 3M7  H312  H   HCH3  0   0.249  26.3095  17.7686  12.2995
 3M7  H313  H   HCH3  0   0.232  24.7175  18.1507  11.6170
 3M7  H321  H   HCH3  0   0.230  25.2542  21.1741  11.2403
 3M7  H322  H   HCH3  0   0.237  23.7513  20.4921  11.8594
 3M7  H323  H   HCH3  0   0.237  24.6259  21.7165  12.7954
 3M7  H331  H   HCH3  0   0.233  27.4278  20.6949  12.3849
 3M7  H332  H   HCH3  0   0.233  26.7845  21.1121  13.9702
 3M7  H333  H   HCH3  0   0.247  27.5376  19.5312  13.6998
 3M7  H341  H   HCH2  0   0.252  23.4628  16.6625  18.6489
 3M7  H342  H   HCH2  0   0.260  23.4548  18.3720  18.3231
 3M7  H351  H   HCH2  0   0.234  21.1992  18.1135  17.9480
 3M7  H352  H   HCH2  0   0.233  21.6439  17.4548  16.3988
 3M7  H361  H   HCH2  0   0.253  21.8046  15.1530  17.5718
 3M7  H362  H   HCH2  0   0.220  21.0908  15.9195  18.9704
 3M7  H371  H   HCH2  0   0.223  19.4267  14.7140  17.6662
 3M7  H372  H   HCH2  0   0.215  19.0320  16.4159  17.6593
 3M7  H381  H   HCH2  0   0.232  19.4666  16.6501  15.3726
 3M7  H382  H   HCH2  0   0.251  20.7966  15.5218  15.4204
 3M7  H391  H   H     0   0.231  17.8343  14.6680  15.4395
 3M7  H401  H   H     0   0.235  18.5081  12.9289  14.0012
 3M7  H411  H   HCH1  0   0.284  21.2505  14.3465  13.9481
 3M7  H421  H   HCH2  0   0.275  20.2735  12.0074  12.1981
 3M7  H422  H   HCH2  0   0.277  21.7406  13.0571  11.9591
 3M7  H461  H   HNH1  0   0.340  22.7289  10.3434  15.1693
 3M7  H1    H   HOH1  0   0.484  19.1496   5.7583  15.8486
 3M7  H2    H   HOH1  0   0.479  19.4909   9.8494  14.7570
 3M7  H501  H   HCH1  0   0.321  21.4219   8.4749  17.2220
 3M7  H511  H   HCH2  0   0.271  21.8077   5.3979  16.9966
 3M7  H512  H   HCH2  0   0.276  22.6314   6.5112  18.1781
 3M7  H521  H   HCH2  0   0.284  20.3472   7.2044  19.0651
 3M7  H522  H   HCH2  0   0.261  19.5675   6.0534  17.9059

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
 3M7  C11  C10   aromatic  1.366  0.020  1.366
 3M7  C11  C07   aromatic  1.428  0.020  1.428
 3M7  C11  O12   single    1.343  0.020  1.343
 3M7  C10  N09   aromatic  1.357  0.020  1.357
 3M7  C13  O12   single    1.415  0.020  1.415
 3M7  C01  C02   aromatic  1.369  0.020  1.369
 3M7  C01  C07   aromatic  1.410  0.020  1.410
 3M7  C02  C03   aromatic  1.404  0.020  1.404
 3M7  C03  CL1   single    1.731  0.020  1.731
 3M7  C03  C05   aromatic  1.369  0.020  1.369
 3M7  C05  C06   aromatic  1.408  0.020  1.408
 3M7  C06  C07   aromatic  1.410  0.020  1.410
 3M7  C06  C08   aromatic  1.431  0.020  1.431
 3M7  C08  N09   aromatic  1.289  0.020  1.289
 3M7  C08  O14   single    1.336  0.020  1.336
 3M7  O14  C15   single    1.425  0.020  1.425
 3M7  C15  C16   single    1.516  0.020  1.516
 3M7  C15  C17   single    1.522  0.020  1.522
 3M7  C16  N22   single    1.454  0.020  1.454
 3M7  C17  C18   single    1.534  0.020  1.534
 3M7  C18  C19   single    1.519  0.020  1.519
 3M7  C18  N22   single    1.455  0.020  1.455
 3M7  C19  O20   double    1.215  0.020  1.215
 3M7  C19  N21   single    1.351  0.020  1.351
 3M7  N21  C43   single    1.426  0.020  1.426
 3M7  N22  C23   single    1.344  0.020  1.344
 3M7  C23  O24   double    1.223  0.020  1.223
 3M7  C23  C25   single    1.534  0.020  1.534
 3M7  C25  N26   single    1.439  0.020  1.439
 3M7  C25  C34   single    1.534  0.020  1.534
 3M7  N26  C27   single    1.354  0.020  1.354
 3M7  C27  O28   double    1.214  0.020  1.214
 3M7  C27  O29   single    1.330  0.020  1.330
 3M7  O29  C30   single    1.454  0.020  1.454
 3M7  C30  C31   single    1.524  0.020  1.524
 3M7  C30  C32   single    1.524  0.020  1.524
 3M7  C30  C33   single    1.524  0.020  1.524
 3M7  C34  C35   single    1.538  0.020  1.538
 3M7  C35  C36   single    1.526  0.020  1.526
 3M7  C36  C37   single    1.526  0.020  1.526
 3M7  C37  C38   single    1.541  0.020  1.541
 3M7  C38  C39   single    1.497  0.020  1.497
 3M7  C39  C40   double    1.336  0.020  1.336
 3M7  C40  C41   single    1.477  0.020  1.477
 3M7  C41  C42   single    1.491  0.020  1.491
 3M7  C41  C43   single    1.527  0.020  1.527
 3M7  C42  C43   single    1.505  0.020  1.505
 3M7  C44  O45   double    1.323  0.020  1.323
 3M7  C44  N46   single    1.270  0.020  1.270
 3M7  N46  S47   single    2.922  0.020  2.922
 3M7  S47  O48   single    1.633  0.020  1.633
 3M7  S47  O49   single    1.506  0.020  1.506
 3M7  S47  C50   single    1.785  0.020  1.785
 3M7  C50  C51   single    1.493  0.020  1.493
 3M7  C50  C52   single    1.493  0.020  1.493
 3M7  C51  C52   single    1.497  0.020  1.497
 3M7  C43  C44   single    1.493  0.020  1.493
 3M7  C10  H101  single    0.930  0.020  1.080
 3M7  C13  H131  single    0.970  0.020  1.090
 3M7  C13  H132  single    0.970  0.020  1.090
 3M7  C13  H133  single    0.970  0.020  1.090
 3M7  C01  H011  single    0.930  0.020  1.080
 3M7  C02  H021  single    0.930  0.020  1.080
 3M7  C05  H051  single    0.930  0.020  1.080
 3M7  C15  H151  single    0.970  0.020  1.090
 3M7  C16  H161  single    0.970  0.020  1.090
 3M7  C16  H162  single    0.970  0.020  1.090
 3M7  C17  H171  single    0.970  0.020  1.090
 3M7  C17  H172  single    0.970  0.020  1.090
 3M7  C18  H181  single    0.970  0.020  1.090
 3M7  N21  H211  single    0.860  0.020  1.020
 3M7  C25  H251  single    0.970  0.020  1.090
 3M7  N26  H261  single    0.890  0.020  1.040
 3M7  C31  H311  single    0.970  0.020  1.090
 3M7  C31  H312  single    0.970  0.020  1.090
 3M7  C31  H313  single    0.970  0.020  1.090
 3M7  C32  H321  single    0.970  0.020  1.090
 3M7  C32  H322  single    0.970  0.020  1.090
 3M7  C32  H323  single    0.970  0.020  1.090
 3M7  C33  H331  single    0.970  0.020  1.090
 3M7  C33  H332  single    0.970  0.020  1.090
 3M7  C33  H333  single    0.970  0.020  1.090
 3M7  C34  H341  single    0.970  0.020  1.090
 3M7  C34  H342  single    0.970  0.020  1.090
 3M7  C35  H351  single    0.970  0.020  1.090
 3M7  C35  H352  single    0.970  0.020  1.090
 3M7  C36  H361  single    0.970  0.020  1.090
 3M7  C36  H362  single    0.970  0.020  1.090
 3M7  C37  H371  single    0.970  0.020  1.090
 3M7  C37  H372  single    0.970  0.020  1.090
 3M7  C38  H381  single    0.970  0.020  1.090
 3M7  C38  H382  single    0.970  0.020  1.090
 3M7  C39  H391  single    0.930  0.020  1.080
 3M7  C40  H401  single    0.930  0.020  1.080
 3M7  C41  H411  single    0.970  0.020  1.090
 3M7  C42  H421  single    0.970  0.020  1.090
 3M7  C42  H422  single    0.970  0.020  1.090
 3M7  N46  H461  single    0.860  0.020  1.020
 3M7  O48  H1    single    0.850  0.020  0.980
 3M7  O49  H2    single    0.850  0.020  0.980
 3M7  C50  H501  single    0.970  0.020  1.090
 3M7  C51  H511  single    0.970  0.020  1.090
 3M7  C51  H512  single    0.970  0.020  1.090
 3M7  C52  H521  single    0.970  0.020  1.090
 3M7  C52  H522  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
 3M7  O12   C11  C07   115.88  3.000
 3M7  O12   C11  C10   125.60  3.000
 3M7  C07   C11  C10   118.52  3.000
 3M7  H101  C10  N09   115.21  3.000
 3M7  H101  C10  C11   121.85  3.000
 3M7  N09   C10  C11   122.94  3.000
 3M7  H133  C13  H132  108.90  3.000
 3M7  H133  C13  H131  108.85  3.000
 3M7  H132  C13  H131  108.98  3.000
 3M7  H133  C13  O12   111.76  3.000
 3M7  H132  C13  O12   111.76  3.000
 3M7  H131  C13  O12   106.50  3.000
 3M7  H011  C01  C07   120.30  3.000
 3M7  H011  C01  C02   119.18  3.000
 3M7  C07   C01  C02   120.51  3.000
 3M7  H021  C02  C03   120.02  3.000
 3M7  H021  C02  C01   120.21  3.000
 3M7  C03   C02  C01   119.77  3.000
 3M7  C05   C03  CL1   119.97  3.000
 3M7  C05   C03  C02   121.64  3.000
 3M7  CL1   C03  C02   118.38  3.000
 3M7  H051  C05  C06   120.58  3.000
 3M7  H051  C05  C03   120.56  3.000
 3M7  C06   C05  C03   118.86  3.000
 3M7  C08   C06  C07   117.10  3.000
 3M7  C08   C06  C05   122.52  3.000
 3M7  C07   C06  C05   120.38  3.000
 3M7  C06   C07  C01   118.83  3.000
 3M7  C06   C07  C11   118.33  3.000
 3M7  C01   C07  C11   122.85  3.000
 3M7  O14   C08  N09   121.01  3.000
 3M7  O14   C08  C06   115.61  3.000
 3M7  N09   C08  C06   123.38  3.000
 3M7  C08   N09  C10   119.73  3.000
 3M7  C13   O12  C11   118.14  3.000
 3M7  C15   O14  C08   119.17  3.000
 3M7  H151  C15  C17   113.54  3.000
 3M7  H151  C15  C16   113.05  3.000
 3M7  C17   C15  C16   101.96  3.000
 3M7  H151  C15  O14   111.10  3.000
 3M7  C17   C15  O14   110.89  3.000
 3M7  C16   C15  O14   105.71  3.000
 3M7  H162  C16  H161  108.04  3.000
 3M7  H162  C16  N22   112.68  3.000
 3M7  H161  C16  N22   111.59  3.000
 3M7  H162  C16  C15   112.47  3.000
 3M7  H161  C16  C15   109.52  3.000
 3M7  N22   C16  C15   102.50  3.000
 3M7  H172  C17  H171  107.88  3.000
 3M7  H172  C17  C18   110.91  3.000
 3M7  H171  C17  C18   112.45  3.000
 3M7  H172  C17  C15   108.36  3.000
 3M7  H171  C17  C15   114.00  3.000
 3M7  C18   C17  C15   103.16  3.000
 3M7  H181  C18  N22   109.72  3.000
 3M7  H181  C18  C19   110.17  3.000
 3M7  N22   C18  C19   110.82  3.000
 3M7  H181  C18  C17   110.49  3.000
 3M7  N22   C18  C17   103.63  3.000
 3M7  C19   C18  C17   111.83  3.000
 3M7  N21   C19  O20   122.54  3.000
 3M7  N21   C19  C18   115.69  3.000
 3M7  O20   C19  C18   121.73  3.000
 3M7  H211  N21  C43   118.92  3.000
 3M7  H211  N21  C19   119.61  3.000
 3M7  C43   N21  C19   119.77  3.000
 3M7  C23   N22  C18   119.20  3.000
 3M7  C23   N22  C16   128.43  3.000
 3M7  C18   N22  C16   111.76  3.000
 3M7  C25   C23  O24   121.03  3.000
 3M7  C25   C23  N22   118.20  3.000
 3M7  O24   C23  N22   120.77  3.000
 3M7  H251  C25  C34   106.94  3.000
 3M7  H251  C25  N26   107.62  3.000
 3M7  C34   C25  N26   110.13  3.000
 3M7  H251  C25  C23   109.02  3.000
 3M7  C34   C25  C23   113.41  3.000
 3M7  N26   C25  C23   109.52  3.000
 3M7  H261  N26  C27   118.31  3.000
 3M7  H261  N26  C25   118.36  3.000
 3M7  C27   N26  C25   119.20  3.000
 3M7  O29   C27  O28   126.07  3.000
 3M7  O29   C27  N26   110.67  3.000
 3M7  O28   C27  N26   123.24  3.000
 3M7  C30   O29  C27   122.39  3.000
 3M7  C33   C30  C32   109.83  3.000
 3M7  C33   C30  C31   111.93  3.000
 3M7  C32   C30  C31   109.73  3.000
 3M7  C33   C30  O29   110.94  3.000
 3M7  C32   C30  O29   103.08  3.000
 3M7  C31   C30  O29   110.98  3.000
 3M7  H313  C31  H312  109.03  3.000
 3M7  H313  C31  H311  107.55  3.000
 3M7  H312  C31  H311  107.71  3.000
 3M7  H313  C31  C30   110.92  3.000
 3M7  H312  C31  C30   112.40  3.000
 3M7  H311  C31  C30   109.07  3.000
 3M7  H323  C32  H322  108.60  3.000
 3M7  H323  C32  H321  107.87  3.000
 3M7  H322  C32  H321  107.87  3.000
 3M7  H323  C32  C30   111.49  3.000
 3M7  H322  C32  C30   111.32  3.000
 3M7  H321  C32  C30   109.57  3.000
 3M7  H333  C33  H332  108.88  3.000
 3M7  H333  C33  H331  107.79  3.000
 3M7  H332  C33  H331  107.63  3.000
 3M7  H333  C33  C30   112.31  3.000
 3M7  H332  C33  C30   110.88  3.000
 3M7  H331  C33  C30   109.21  3.000
 3M7  H342  C34  H341  105.61  3.000
 3M7  H342  C34  C35   110.70  3.000
 3M7  H341  C34  C35   109.68  3.000
 3M7  H342  C34  C25   106.06  3.000
 3M7  H341  C34  C25   108.37  3.000
 3M7  C35   C34  C25   115.89  3.000
 3M7  H352  C35  H351  105.57  3.000
 3M7  H352  C35  C36   109.85  3.000
 3M7  H351  C35  C36   109.29  3.000
 3M7  H352  C35  C34   110.27  3.000
 3M7  H351  C35  C34   109.47  3.000
 3M7  C36   C35  C34   112.18  3.000
 3M7  H362  C36  H361  106.06  3.000
 3M7  H362  C36  C37   109.47  3.000
 3M7  H361  C36  C37   107.87  3.000
 3M7  H362  C36  C35   108.51  3.000
 3M7  H361  C36  C35   109.40  3.000
 3M7  C37   C36  C35   115.15  3.000
 3M7  H372  C37  H371  106.04  3.000
 3M7  H372  C37  C38   110.29  3.000
 3M7  H371  C37  C38   109.53  3.000
 3M7  H372  C37  C36   110.59  3.000
 3M7  H371  C37  C36   107.88  3.000
 3M7  C38   C37  C36   112.28  3.000
 3M7  H382  C38  H381  106.10  3.000
 3M7  H382  C38  C39   110.05  3.000
 3M7  H381  C38  C39   109.18  3.000
 3M7  H382  C38  C37   108.18  3.000
 3M7  H381  C38  C37   109.57  3.000
 3M7  C39   C38  C37   113.49  3.000
 3M7  H391  C39  C40   117.50  3.000
 3M7  H391  C39  C38   115.98  3.000
 3M7  C40   C39  C38   126.52  3.000
 3M7  H401  C40  C41   117.74  3.000
 3M7  H401  C40  C39   118.56  3.000
 3M7  C41   C40  C39   123.66  3.000
 3M7  H411  C41  C43   108.70  3.000
 3M7  H411  C41  C42   112.33  3.000
 3M7  C43   C41  C42    59.79  3.000
 3M7  H411  C41  C40   113.75  3.000
 3M7  C43   C41  C40   126.59  3.000
 3M7  C42   C41  C40   124.97  3.000
 3M7  H422  C42  H421  114.33  3.000
 3M7  H422  C42  C43   117.48  3.000
 3M7  H421  C42  C43   116.65  3.000
 3M7  H422  C42  C41   118.27  3.000
 3M7  H421  C42  C41   118.75  3.000
 3M7  C43   C42  C41    61.27  3.000
 3M7  C44   C43  C42   118.19  3.000
 3M7  C44   C43  C41   123.26  3.000
 3M7  C42   C43  C41    58.94  3.000
 3M7  C44   C43  N21   114.52  3.000
 3M7  C42   C43  N21   117.07  3.000
 3M7  C41   C43  N21   113.82  3.000
 3M7  N46   C44  O45   121.14  3.000
 3M7  N46   C44  C43   125.40  3.000
 3M7  O45   C44  C43   113.42  3.000
 3M7  H461  N46  S47   133.05  3.000
 3M7  H461  N46  C44   111.47  3.000
 3M7  S47   N46  C44   112.58  3.000
 3M7  C50   S47  O49   104.58  3.000
 3M7  C50   S47  O48   100.17  3.000
 3M7  O49   S47  O48   106.28  3.000
 3M7  C50   S47  N46    83.82  3.000
 3M7  O49   S47  N46    81.42  3.000
 3M7  O48   S47  N46   169.89  3.000
 3M7  H1    O48  S47   112.35  3.000
 3M7  H2    O49  S47   112.80  3.000
 3M7  H501  C50  C52   118.40  3.000
 3M7  H501  C50  C51   118.42  3.000
 3M7  C52   C50  C51    60.17  3.000
 3M7  H501  C50  S47   108.81  3.000
 3M7  C52   C50  S47   122.88  3.000
 3M7  C51   C50  S47   121.21  3.000
 3M7  H512  C51  H511  114.53  3.000
 3M7  H512  C51  C52   119.10  3.000
 3M7  H511  C51  C52   117.37  3.000
 3M7  H512  C51  C50   116.82  3.000
 3M7  H511  C51  C50   118.46  3.000
 3M7  C52   C51  C50    59.92  3.000
 3M7  H522  C52  H521  113.48  3.000
 3M7  H522  C52  C51   118.10  3.000
 3M7  H521  C52  C51   118.93  3.000
 3M7  H522  C52  C50   120.44  3.000
 3M7  H521  C52  C50   116.03  3.000
 3M7  C51   C52  C50    59.92  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
 3M7  CONST_01  C08   N09  C10  C11     0.00   0.0  0
 3M7  CONST_02  C02   C01  C07  C11   180.00   0.0  0
 3M7  CONST_03  C05   C06  C07  C11   180.00   0.0  0
 3M7  CONST_04  C08   C06  C07  C11     0.00   0.0  0
 3M7  CONST_05  C01   C07  C11  C10   180.00   0.0  0
 3M7  CONST_06  C06   C07  C11  C10     0.00   0.0  0
 3M7  CONST_07  C06   C08  N09  C10     0.00   0.0  0
 3M7  CONST_08  C05   C03  C02  C01     0.00   0.0  0
 3M7  CONST_09  C05   C06  C07  C01     0.00   0.0  0
 3M7  CONST_10  C08   C06  C07  C01   180.00   0.0  0
 3M7  CONST_11  C06   C07  C01  C02     0.00   0.0  0
 3M7  CONST_12  C06   C05  C03  C02     0.00   0.0  0
 3M7  CONST_13  C07   C01  C02  C03     0.00   0.0  0
 3M7  CONST_14  C07   C06  C05  C03     0.00   0.0  0
 3M7  CONST_15  C08   C06  C05  C03   180.00   0.0  0
 3M7  CONST_16  N09   C08  C06  C05   180.00   0.0  0
 3M7  CONST_17  N09   C10  C11  C07     0.00   0.0  0
 3M7  CONST_18  N09   C08  C06  C07     0.00   0.0  0
 3M7  CONST_19  C25   C23  N22  C16     0.00   0.0  0
 3M7  CONST_20  C43   N21  C19  C18   180.00   0.0  0
 3M7  CONST_21  C25   C23  N22  C18   180.00   0.0  0
 3M7  CONST_22  O14   C08  N09  C10   180.00   0.0  0
 3M7  CONST_23  CL1   C03  C02  C01   180.00   0.0  0
 3M7  CONST_24  O12   C11  C07  C01     0.00   0.0  0
 3M7  CONST_25  C06   C05  C03  CL1   180.00   0.0  0
 3M7  CONST_26  O14   C08  C06  C05     0.00   0.0  0
 3M7  CONST_27  O12   C11  C07  C06   180.00   0.0  0
 3M7  CONST_28  O14   C08  C06  C07   180.00   0.0  0
 3M7  CONST_29  O12   C11  C10  N09   180.00   0.0  0
 3M7  CONST_30  O24   C23  N22  C16   180.00   0.0  0
 3M7  CONST_31  O24   C23  N22  C18     0.00   0.0  0
 3M7  CONST_32  C43   N21  C19  O20     0.00   0.0  0
 3M7  CONST_33  H011  C01  C07  C11     0.00   0.0  0
 3M7  CONST_34  H051  C05  C03  C02   180.00   0.0  0
 3M7  CONST_35  H021  C02  C03  C05   180.00   0.0  0
 3M7  CONST_36  H101  C10  C11  C07   180.00   0.0  0
 3M7  CONST_37  H211  N21  C19  C18     0.00   0.0  0
 3M7  CONST_39  H461  N46  C44  C43     0.00   0.0  0
 3M7  CONST_40  S47   N46  C44  O45     0.00   0.0  0
 3M7  Var_01    C41   C40  C39  C38    -3.07   0.0  0
 3M7  Var_02    C18   N22  C16  C15    23.40  30.0  3
 3M7  Var_03    C41   C43  N21  C19    68.83  30.0  1
 3M7  Var_04    C40   C41  C43  N21  -138.46  30.0  1
 3M7  Var_05    C36   C35  C34  C25   103.74  30.0  1
 3M7  Var_06    C37   C36  C35  C34  -169.10  30.0  1
 3M7  Var_07    C38   C37  C36  C35    60.09  30.0  1
 3M7  Var_08    C39   C38  C37  C36   141.56  30.0  1
 3M7  Var_09    C40   C39  C38  C37  -121.29  30.0  1
 3M7  Var_10    C43   C42  C41  C40  -115.76  30.0  3
 3M7  Var_11    C52   C51  C50  S47  -112.60  30.0  1
 3M7  Var_12    H391  C39  C40  C41   177.76   0.0  0
 3M7  Var_13    H521  C52  C51  C50  -105.03  30.0  1
 3M7  Var_14    C07   C11  O12  C13  -179.88  30.0  2
 3M7  Var_15    O45   C44  C43  N21   172.81  30.0  3
 3M7  Var_16    C51   C50  S47  N46  -131.72  30.0  3
 3M7  Var_17    O28   C27  N26  C25   -11.59  30.0  2
 3M7  Var_18    C50   S47  N46  C44  -134.51  30.0  3
 3M7  Var_19    H131  C13  O12  C11  -179.64  30.0  3
 3M7  Var_20    C31   C30  O29  C27    61.93  30.0  3
 3M7  Var_21    H311  C31  C30  O29   170.96  30.0  3
 3M7  Var_22    H321  C32  C30  O29  -178.70  30.0  3
 3M7  Var_23    H331  C33  C30  O29  -170.93  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
 3M7  chir_01  C15  O14  C16  C17  negativ
 3M7  chir_02  C18  N22  C19  C17  positiv
 3M7  chir_03  C25  N26  C34  C23  negativ
 3M7  chir_04  C41  C40  C42  C43  both
 3M7  chir_05  C43  C44  C42  C41  both
 3M7  chir_06  C50  S47  C52  C51  both

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
 3M7  plan-1  N26   0.020
 3M7  plan-1  C27   0.020
 3M7  plan-1  O28   0.020
 3M7  plan-1  O29   0.020
 3M7  plan-2  C38   0.020
 3M7  plan-2  C39   0.020
 3M7  plan-2  C40   0.020
 3M7  plan-2  C41   0.020
 3M7  plan-2  H391  0.020
 3M7  plan-2  H401  0.020
 3M7  plan-3  C18   0.020
 3M7  plan-3  C19   0.020
 3M7  plan-3  O20   0.020
 3M7  plan-3  N21   0.020
 3M7  plan-3  C43   0.020
 3M7  plan-3  H211  0.020
 3M7  plan-4  C16   0.020
 3M7  plan-4  C18   0.020
 3M7  plan-4  N22   0.020
 3M7  plan-4  C23   0.020
 3M7  plan-4  O24   0.020
 3M7  plan-4  C25   0.020
 3M7  plan-5  C11   0.020
 3M7  plan-5  C10   0.020
 3M7  plan-5  C01   0.020
 3M7  plan-5  C02   0.020
 3M7  plan-5  C03   0.020
 3M7  plan-5  CL1   0.020
 3M7  plan-5  C05   0.020
 3M7  plan-5  C06   0.020
 3M7  plan-5  C07   0.020
 3M7  plan-5  C08   0.020
 3M7  plan-5  N09   0.020
 3M7  plan-5  O12   0.020
 3M7  plan-5  O14   0.020
 3M7  plan-5  H101  0.020
 3M7  plan-5  H011  0.020
 3M7  plan-5  H021  0.020
 3M7  plan-5  H051  0.020
 3M7  plan-6  C43   0.020
 3M7  plan-6  C44   0.020
 3M7  plan-6  O45   0.020
 3M7  plan-6  N46   0.020
 3M7  plan-6  S47   0.020
 3M7  plan-6  H461  0.020

