# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 14:39:23 2021
#   Inital geometry file: a 218 line input string
#   Ligand name: (5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2
#
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
 M60  M60  '(5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name)'  peptide  89  48  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M60
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
 M60  C11   C  C     0   0.768  42.0427  30.1817  25.2459
 M60  O11   O  O     0  -0.515  42.8563  30.6544  26.0124
 M60  O21   O  O2    0  -0.477  42.1823  29.0087  24.6266
 M60  C21   C  CH2   0  -0.240  43.3787  28.2683  24.9001
 M60  C31   C  CR6   0   0.075  43.2547  26.9530  24.1931
 M60  C81   C  CR16  0  -0.298  43.9529  26.7143  23.0146
 M60  C71   C  CR16  0  -0.241  43.8305  25.4977  22.3548
 M60  C61   C  CR16  0  -0.261  43.0017  24.5103  22.8687
 M60  C51   C  CR16  0  -0.242  42.2972  24.7424  24.0445
 M60  C41   C  CR16  0  -0.284  42.4248  25.9565  24.7026
 M60  N1    N  NH1   0  -0.662  40.8912  30.7879  24.8909
 M60  CA2   C  CH1   0  -0.211  40.4631  31.9769  25.5754
 M60  C20   C  C     0   0.573  40.1636  31.6822  27.0453
 M60  O2    O  O     0  -0.478  39.8071  30.5822  27.4296
 M60  CB2   C  CH2   0  -0.464  39.2050  32.5455  24.9146
 M60  CG2   C  CH2   0  -0.560  39.4759  33.0092  23.4857
 M60  CD2   C  C     0   0.541  38.2740  33.5576  22.7637
 M60  OZ1   O  O     0  -0.447  38.0340  33.3601  21.5982
 M60  OZ2   O  OH1   0  -0.589  37.5110  34.3166  23.5410
 M60  N3    N  NH1   0  -0.645  40.2835  32.7377  27.8665
 M60  CA3   C  CH1   0  -0.175  39.8346  32.6716  29.2288
 M60  C30   C  C     0   0.554  38.3296  32.4004  29.2597
 M60  O3    O  O     0  -0.424  37.5727  32.6988  28.3662
 M60  CB3   C  CH1   0  -0.287  40.1850  33.9543  30.0074
 M60  CZ1   C  CH3   0  -0.650  41.6975  34.1542  30.0498
 M60  CZ2   C  CH3   0  -0.662  39.4773  35.2022  29.4856
 M60  N4    N  NH1   0  -0.524  37.9274  31.8375  30.4304
 M60  N5    N  NT    0  -0.320  36.6364  31.4641  30.6494
 M60  O6    O  O     0  -0.461  34.6966  31.8379  31.6906
 M60  O7    O  OH1   0  -0.595  34.6358  28.9235  29.0644
 M60  O8    O  O     0  -0.419  34.7283  31.1151  28.6322
 M60  O9    O  OH1   0  -0.658  34.1622  34.7393  31.4578
 M60  C3    C  CH2   0  -0.621  36.3000  33.6315  31.7305
 M60  C12   C  CH2   0  -0.431  36.2191  30.1384  30.2668
 M60  C1    C  C     0   0.503  35.8282  35.8325  32.7739
 M60  C16   C  C     0   0.613  35.7892  32.2567  31.3670
 M60  C17   C  C     0   0.545  35.1127  30.1511  29.2334
 M60  C2    C  CH1   0  -0.052  35.2052  34.4994  32.3535
 M60  C44   C  CR6   0   0.123  37.0934  39.0750  35.7478
 M60  C34   C  CR16  0  -0.305  37.8525  39.0413  36.9155
 M60  C23   C  CR16  0  -0.241  38.5668  40.1565  37.3330
 M60  C13   C  CR16  0  -0.271  38.5330  41.3261  36.5844
 M60  C64   C  CR16  0  -0.240  37.7799  41.3716  35.4182
 M60  C54   C  CR16  0  -0.307  37.0684  40.2533  35.0044
 M60  C77   C  CH2   0  -0.522  36.3588  37.8538  35.2719
 M60  C14   C  CH2   0  -0.285  37.2582  36.9855  34.3878
 M60  H21   H  HCH2  0   0.250  43.4888  28.1216  25.9762
 M60  H21A  H  HCH2  0   0.250  44.2503  28.8183  24.5394
 M60  H81   H  HCR6  0   0.256  44.6013  27.4823  22.6099
 M60  H71   H  HCR6  0   0.259  44.3818  25.3232  21.4401
 M60  H61   H  HCR6  0   0.259  42.9070  23.5607  22.3580
 M60  H51   H  HCR6  0   0.259  41.6515  23.9748  24.4507
 M60  H41   H  HCR6  0   0.255  41.8795  26.1275  25.6234
 M60  HN1   H  HNH1  0   0.404  40.2022  30.2507  24.3868
 M60  HA2   H  HCH1  0   0.282  41.2561  32.7291  25.5155
 M60  HB2   H  HCH2  0   0.262  38.4143  31.7902  24.9337
 M60  HB2A  H  HCH2  0   0.270  38.8524  33.3812  25.5182
 M60  HG2   H  HCH2  0   0.287  40.2313  33.8027  23.5004
 M60  HG2A  H  HCH2  0   0.274  39.8844  32.2043  22.8756
 M60  HOZ2  H  HOH1  0   0.483  36.7636  34.6672  23.0331
 M60  HN3   H  HNH1  0   0.402  40.5461  33.6312  27.4825
 M60  HA3   H  HCH1  0   0.289  40.3445  31.8406  29.7283
 M60  HB3   H  HCH1  0   0.257  39.8505  33.7813  31.0348
 M60  HZ1   H  HCH3  0   0.242  41.9474  34.9751  30.7220
 M60  HZ1A  H  HCH3  0   0.237  42.2081  33.2599  30.4098
 M60  HZ1B  H  HCH3  0   0.224  42.1075  34.4009  29.0686
 M60  HZ2   H  HCH3  0   0.246  39.7754  36.0666  30.0792
 M60  HZ2A  H  HCH3  0   0.224  39.7354  35.4271  28.4487
 M60  HZ2B  H  HCH3  0   0.238  38.3915  35.1262  29.5463
 M60  HN4   H  HNH1  0   0.421  38.6112  31.5118  31.0998
 M60  HO7   H  HOH1  0   0.484  33.9497  28.9228  28.3803
 M60  HO9   H  HOH1  0   0.442  34.3445  35.5965  31.0471
 M60  H10   H  HCH2  0   0.290  37.1459  33.5257  32.4160
 M60  H10A  H  HCH2  0   0.282  36.6874  34.1331  30.8396
 M60  H12   H  HCH2  0   0.317  37.0802  29.6194  29.8427
 M60  H12A  H  HCH2  0   0.301  35.9004  29.5551  31.1341
 M60  H94   H  HCH1  0   0.258  34.8024  33.9958  33.2377
 M60  H34   H  HCR6  0   0.248  37.8804  38.1337  37.5076
 M60  H23   H  HCR6  0   0.254  39.1480  40.1128  38.2453
 M60  H13   H  HCR6  0   0.254  39.0882  42.1968  36.9090
 M60  H64   H  HCR6  0   0.254  37.7423  42.2803  34.8309
 M60  H54   H  HCR6  0   0.247  36.4799  40.2976  34.0950
 M60  H77   H  HCH2  0   0.254  35.4736  38.1471  34.7038
 M60  H77A  H  HCH2  0   0.251  36.0145  37.2628  36.1238
 M60  H14   H  HCH2  0   0.263  38.1256  36.6482  34.9557
 M60  H14A  H  HCH2  0   0.252  37.6331  37.5711  33.5481
 M60  HN6   H  HNH1  0   0.408  36.6008  34.9771  34.4374
 M60  N6    N  NH1   0  -0.623  36.5819  35.8136  33.8754
 M60  O5    O  O     0  -0.493  35.6541  36.8267  32.0802

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
 M60  C11  N1    single    1.349  0.020  1.349
 M60  N1   CA2   single    1.437  0.020  1.437
 M60  N1   HN1   single    0.890  0.020  1.040
 M60  CA2  C20   single    1.529  0.020  1.529
 M60  C20  O2    double    1.218  0.020  1.218
 M60  C20  N3    single    1.343  0.020  1.343
 M60  O3   C30   double    1.208  0.020  1.208
 M60  CA3  C30   single    1.530  0.020  1.530
 M60  C30  N4    single    1.360  0.020  1.360
 M60  N3   CA3   single    1.436  0.020  1.436
 M60  N3   HN3   single    0.860  0.020  1.020
 M60  N4   N5    single    1.362  0.020  1.362
 M60  N4   HN4   single    0.860  0.020  1.020
 M60  C12  N5    single    1.442  0.020  1.442
 M60  N5   C16   single    1.364  0.020  1.364
 M60  O5   C1    double    1.225  0.020  1.225
 M60  C1   N6    single    1.335  0.020  1.335
 M60  N6   C14   single    1.447  0.020  1.447
 M60  N6   HN6   single    0.860  0.020  1.020
 M60  C16  O6    double    1.214  0.020  1.214
 M60  O7   C17   single    1.328  0.020  1.328
 M60  O7   HO7   single    0.850  0.020  0.980
 M60  O8   C17   double    1.199  0.020  1.199
 M60  O9   C2    single    1.396  0.020  1.396
 M60  O9   HO9   single    0.850  0.020  0.980
 M60  C3   C16   single    1.511  0.020  1.511
 M60  C3   C2    single    1.530  0.020  1.530
 M60  C3   H10   single    0.970  0.020  1.090
 M60  C3   H10A  single    0.970  0.020  1.090
 M60  O11  C11   double    1.214  0.020  1.214
 M60  C11  O21   single    1.334  0.020  1.334
 M60  C17  C12   single    1.514  0.020  1.514
 M60  C12  H12   single    0.970  0.020  1.090
 M60  C12  H12A  single    0.970  0.020  1.090
 M60  C64  C13   aromatic  1.389  0.020  1.389
 M60  C13  C23   aromatic  1.389  0.020  1.389
 M60  C13  H13   single    0.930  0.020  1.080
 M60  C14  C77   single    1.531  0.020  1.531
 M60  C14  H14   single    0.970  0.020  1.090
 M60  C14  H14A  single    0.970  0.020  1.090
 M60  C2   C1    single    1.530  0.020  1.530
 M60  C21  C31   single    1.498  0.020  1.498
 M60  C21  O21   single    1.433  0.020  1.433
 M60  C21  H21   single    0.970  0.020  1.090
 M60  C21  H21A  single    0.970  0.020  1.090
 M60  C34  C23   aromatic  1.389  0.020  1.389
 M60  C23  H23   single    0.930  0.020  1.080
 M60  C81  C31   aromatic  1.390  0.020  1.390
 M60  C31  C41   aromatic  1.393  0.020  1.393
 M60  C44  C34   aromatic  1.393  0.020  1.393
 M60  C34  H34   single    0.930  0.020  1.080
 M60  C41  C51   aromatic  1.387  0.020  1.387
 M60  C41  H41   single    0.930  0.020  1.080
 M60  C77  C44   single    1.502  0.020  1.502
 M60  C54  C44   aromatic  1.393  0.020  1.393
 M60  C61  C51   aromatic  1.390  0.020  1.390
 M60  C51  H51   single    0.930  0.020  1.080
 M60  C54  C64   aromatic  1.389  0.020  1.389
 M60  C54  H54   single    0.930  0.020  1.080
 M60  C71  C61   aromatic  1.388  0.020  1.388
 M60  C61  H61   single    0.930  0.020  1.080
 M60  C64  H64   single    0.930  0.020  1.080
 M60  C81  C71   aromatic  1.389  0.020  1.389
 M60  C71  H71   single    0.930  0.020  1.080
 M60  C77  H77   single    0.970  0.020  1.090
 M60  C77  H77A  single    0.970  0.020  1.090
 M60  C81  H81   single    0.930  0.020  1.080
 M60  C2   H94   single    0.970  0.020  1.090
 M60  CB2  CA2   single    1.531  0.020  1.531
 M60  CA2  HA2   single    0.970  0.020  1.090
 M60  CA3  CB3   single    1.541  0.020  1.541
 M60  CA3  HA3   single    0.970  0.020  1.090
 M60  CG2  CB2   single    1.527  0.020  1.527
 M60  CB2  HB2   single    0.970  0.020  1.090
 M60  CB2  HB2A  single    0.970  0.020  1.090
 M60  CZ2  CB3   single    1.527  0.020  1.527
 M60  CZ1  CB3   single    1.526  0.020  1.526
 M60  CB3  HB3   single    0.970  0.020  1.090
 M60  OZ1  CD2   double    1.206  0.020  1.206
 M60  CD2  OZ2   single    1.328  0.020  1.328
 M60  CD2  CG2   single    1.505  0.020  1.505
 M60  CG2  HG2   single    0.970  0.020  1.090
 M60  CG2  HG2A  single    0.970  0.020  1.090
 M60  CZ1  HZ1   single    0.970  0.020  1.090
 M60  CZ1  HZ1A  single    0.970  0.020  1.090
 M60  CZ1  HZ1B  single    0.970  0.020  1.090
 M60  CZ2  HZ2   single    0.970  0.020  1.090
 M60  CZ2  HZ2A  single    0.970  0.020  1.090
 M60  CZ2  HZ2B  single    0.970  0.020  1.090
 M60  OZ2  HOZ2  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
 M60  N1    C11  O21   111.25  3.000
 M60  O21   C11  O11   124.45  3.000
 M60  N1    C11  O11   124.29  3.000
 M60  C21   O21  C11   116.94  3.000
 M60  H21A  C21  H21   108.23  3.000
 M60  H21A  C21  C31   110.63  3.000
 M60  H21   C21  C31   110.83  3.000
 M60  H21A  C21  O21   110.07  3.000
 M60  H21   C21  O21   109.98  3.000
 M60  C31   C21  O21   107.12  3.000
 M60  C41   C31  C81   119.09  3.000
 M60  C41   C31  C21   120.30  3.000
 M60  C81   C31  C21   120.60  3.000
 M60  H81   C81  C71   119.73  3.000
 M60  H81   C81  C31   119.70  3.000
 M60  C71   C81  C31   120.57  3.000
 M60  H71   C71  C61   120.17  3.000
 M60  H71   C71  C81   119.84  3.000
 M60  C61   C71  C81   119.99  3.000
 M60  H61   C61  C51   120.08  3.000
 M60  H61   C61  C71   120.12  3.000
 M60  C51   C61  C71   119.80  3.000
 M60  H51   C51  C41   119.85  3.000
 M60  H51   C51  C61   120.09  3.000
 M60  C41   C51  C61   120.06  3.000
 M60  H41   C41  C51   119.67  3.000
 M60  H41   C41  C31   119.84  3.000
 M60  C51   C41  C31   120.49  3.000
 M60  HN1   N1   CA2   118.37  3.000
 M60  HN1   N1   C11   118.38  3.000
 M60  CA2   N1   C11   120.05  3.000
 M60  HA2   CA2  CB2   108.45  3.000
 M60  HA2   CA2  C20   109.09  3.000
 M60  CB2   CA2  C20   109.00  3.000
 M60  HA2   CA2  N1    109.07  3.000
 M60  CB2   CA2  N1    110.28  3.000
 M60  C20   CA2  N1    110.90  3.000
 M60  N3    C20  O2    122.88  3.000
 M60  N3    C20  CA2   114.77  3.000
 M60  O2    C20  CA2   122.32  3.000
 M60  HB2A  CB2  HB2   106.62  3.000
 M60  HB2A  CB2  CG2   110.06  3.000
 M60  HB2   CB2  CG2   110.76  3.000
 M60  HB2A  CB2  CA2   108.17  3.000
 M60  HB2   CB2  CA2   109.28  3.000
 M60  CG2   CB2  CA2   111.79  3.000
 M60  HG2A  CG2  HG2   106.50  3.000
 M60  HG2A  CG2  CD2   107.45  3.000
 M60  HG2   CG2  CD2   107.04  3.000
 M60  HG2A  CG2  CB2   111.48  3.000
 M60  HG2   CG2  CB2   109.25  3.000
 M60  CD2   CG2  CB2   114.70  3.000
 M60  OZ2   CD2  OZ1   123.02  3.000
 M60  OZ2   CD2  CG2   112.73  3.000
 M60  OZ1   CD2  CG2   124.24  3.000
 M60  HOZ2  OZ2  CD2   110.07  3.000
 M60  HN3   N3   CA3   118.94  3.000
 M60  HN3   N3   C20   119.17  3.000
 M60  CA3   N3   C20   121.08  3.000
 M60  HA3   CA3  CB3   107.17  3.000
 M60  HA3   CA3  C30   108.32  3.000
 M60  CB3   CA3  C30   111.17  3.000
 M60  HA3   CA3  N3    108.78  3.000
 M60  CB3   CA3  N3    111.72  3.000
 M60  C30   CA3  N3    109.57  3.000
 M60  N4    C30  O3    123.61  3.000
 M60  N4    C30  CA3   112.45  3.000
 M60  O3    C30  CA3   123.89  3.000
 M60  HB3   CB3  CZ2   107.96  3.000
 M60  HB3   CB3  CZ1   107.32  3.000
 M60  CZ2   CB3  CZ1   111.21  3.000
 M60  HB3   CB3  CA3   105.87  3.000
 M60  CZ1   CB3  CA3   110.39  3.000
 M60  CZ2   CB3  CA3   113.72  3.000
 M60  HZ1B  CZ1  HZ1A  107.83  3.000
 M60  HZ1B  CZ1  HZ1   107.34  3.000
 M60  HZ1A  CZ1  HZ1   107.85  3.000
 M60  HZ1B  CZ1  CB3   112.14  3.000
 M60  HZ1A  CZ1  CB3   111.45  3.000
 M60  HZ1   CZ1  CB3   110.06  3.000
 M60  HZ2B  CZ2  HZ2A  107.62  3.000
 M60  HZ2B  CZ2  HZ2   107.29  3.000
 M60  HZ2A  CZ2  HZ2   106.81  3.000
 M60  HZ2B  CZ2  CB3   112.69  3.000
 M60  HZ2A  CZ2  CB3   112.55  3.000
 M60  HZ2   CZ2  CB3   109.59  3.000
 M60  HN4   N4   N5    116.52  3.000
 M60  HN4   N4   C30   120.23  3.000
 M60  N5    N4   C30   122.17  3.000
 M60  C16   N5   C12   119.61  3.000
 M60  C16   N5   N4    120.94  3.000
 M60  C12   N5   N4    118.95  3.000
 M60  HO7   O7   C17   110.17  3.000
 M60  HO9   O9   C2    106.48  3.000
 M60  H10A  C3   H10   106.32  3.000
 M60  H10A  C3   C2    108.97  3.000
 M60  H10   C3   C2    110.68  3.000
 M60  H10A  C3   C16   109.95  3.000
 M60  H10   C3   C16   108.92  3.000
 M60  C2    C3   C16   111.85  3.000
 M60  H12A  C12  H12   106.54  3.000
 M60  H12A  C12  C17   109.45  3.000
 M60  H12   C12  C17   108.38  3.000
 M60  H12A  C12  N5    111.39  3.000
 M60  H12   C12  N5    108.19  3.000
 M60  C17   C12  N5    112.64  3.000
 M60  N6    C1   C2    116.37  3.000
 M60  C2    C1   O5    119.58  3.000
 M60  N6    C1   O5    124.00  3.000
 M60  C3    C16  O6    123.64  3.000
 M60  C3    C16  N5    116.43  3.000
 M60  O6    C16  N5    119.92  3.000
 M60  C12   C17  O8    125.66  3.000
 M60  C12   C17  O7    109.97  3.000
 M60  O8    C17  O7    124.35  3.000
 M60  H94   C2   C1    109.19  3.000
 M60  H94   C2   C3    109.35  3.000
 M60  C1    C2   C3    108.35  3.000
 M60  H94   C2   O9    108.81  3.000
 M60  C1    C2   O9    109.32  3.000
 M60  C3    C2   O9    111.78  3.000
 M60  C77   C44  C54   120.64  3.000
 M60  C54   C44  C34   118.52  3.000
 M60  C77   C44  C34   120.81  3.000
 M60  H34   C34  C23   119.67  3.000
 M60  H34   C34  C44   119.47  3.000
 M60  C23   C34  C44   120.85  3.000
 M60  H23   C23  C13   120.08  3.000
 M60  H23   C23  C34   119.80  3.000
 M60  C13   C23  C34   120.11  3.000
 M60  H13   C13  C64   120.24  3.000
 M60  H13   C13  C23   120.21  3.000
 M60  C64   C13  C23   119.55  3.000
 M60  H64   C64  C54   119.77  3.000
 M60  H64   C64  C13   120.12  3.000
 M60  C54   C64  C13   120.11  3.000
 M60  H54   C54  C64   119.68  3.000
 M60  H54   C54  C44   119.46  3.000
 M60  C64   C54  C44   120.86  3.000
 M60  H77A  C77  H77   107.19  3.000
 M60  H77A  C77  C14   109.19  3.000
 M60  H77   C77  C14   109.15  3.000
 M60  H77A  C77  C44   110.29  3.000
 M60  H77   C77  C44   110.05  3.000
 M60  C14   C77  C44   110.89  3.000
 M60  H14A  C14  H14   107.09  3.000
 M60  H14A  C14  N6    108.85  3.000
 M60  H14   C14  N6    107.80  3.000
 M60  H14A  C14  C77   110.01  3.000
 M60  H14   C14  C77   109.99  3.000
 M60  N6    C14  C77   112.91  3.000
 M60  HN6   N6   C14   117.78  3.000
 M60  HN6   N6   C1    118.85  3.000
 M60  C14   N6   C1    123.00  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
 M60  CONST_01  C61   C71  C81  C31     0.00   0.0  0
 M60  CONST_02  C61   C51  C41  C31     0.00   0.0  0
 M60  CONST_03  C51   C41  C31  C81     0.00   0.0  0
 M60  CONST_04  C51   C61  C71  C81     0.00   0.0  0
 M60  CONST_05  C41   C51  C61  C71     0.00   0.0  0
 M60  CONST_06  C41   C31  C81  C71     0.00   0.0  0
 M60  CONST_07  C13   C23  C34  C44     0.00   0.0  0
 M60  CONST_08  C13   C64  C54  C44     0.00   0.0  0
 M60  CONST_09  C64   C13  C23  C34     0.00   0.0  0
 M60  CONST_10  C64   C54  C44  C34     0.00   0.0  0
 M60  CONST_11  C54   C64  C13  C23     0.00   0.0  0
 M60  CONST_12  C54   C44  C34  C23     0.00   0.0  0
 M60  CONST_13  C71   C81  C31  C21   180.00   0.0  0
 M60  CONST_14  C51   C41  C31  C21   180.00   0.0  0
 M60  CONST_15  C77   C44  C34  C23   180.00   0.0  0
 M60  CONST_16  C77   C44  C54  C64   180.00   0.0  0
 M60  CONST_17  H71   C71  C81  C31   180.00   0.0  0
 M60  CONST_18  H51   C51  C41  C31   180.00   0.0  0
 M60  CONST_19  H41   C41  C31  C81   180.00   0.0  0
 M60  CONST_20  H61   C61  C71  C81   180.00   0.0  0
 M60  CONST_21  H81   C81  C71  C61   180.00   0.0  0
 M60  CONST_22  H23   C23  C34  C44   180.00   0.0  0
 M60  CONST_23  H64   C64  C54  C44   180.00   0.0  0
 M60  CONST_24  H13   C13  C23  C34   180.00   0.0  0
 M60  CONST_25  H54   C54  C44  C34   180.00   0.0  0
 M60  CONST_26  H34   C34  C23  C13   180.00   0.0  0
 M60  CONST_27  CA3   N3   C20  CA2   180.00   0.0  0
 M60  CONST_28  CA3   N3   C20  O2      0.00   0.0  0
 M60  CONST_29  N5    N4   C30  CA3   180.00   0.0  0
 M60  CONST_30  N5    N4   C30  O3      0.00   0.0  0
 M60  CONST_31  O6    C16  N5   N4    180.00   0.0  0
 M60  CONST_32  C3    C16  N5   N4      0.00   0.0  0
 M60  CONST_33  C14   N6   C1   O5      0.00   0.0  0
 M60  CONST_34  C12   N5   C16  O6      0.00   0.0  0
 M60  CONST_35  C12   N5   C16  C3    180.00   0.0  0
 M60  CONST_36  C14   N6   C1   C2    180.00   0.0  0
 M60  CONST_37  HN3   N3   C20  CA2     0.00   0.0  0
 M60  CONST_38  HN4   N4   C30  CA3     0.00   0.0  0
 M60  CONST_39  HN6   N6   C1   O5    180.00   0.0  0
 M60  CONST_40  HOZ2  OZ2  CD2  CG2   180.00   0.0  0
 M60  CONST_41  HO7   O7   C17  O8      0.00   0.0  0
 M60  Var_01    C81   C31  C21  O21   103.81  30.0  2
 M60  Var_02    C14   C77  C44  C34   -87.68  30.0  2
 M60  Var_03    C31   C21  O21  C11   175.24  30.0  1
 M60  Var_04    N6    C14  C77  C44  -178.45  30.0  1
 M60  Var_05    CA2   N1   C11  O11    -9.41  30.0  2
 M60  Var_06    N1    C11  O21  C21   179.03  30.0  1
 M60  Var_07    CD2   CG2  CB2  CA2   178.90  30.0  1
 M60  Var_08    OZ1   CD2  CG2  CB2  -141.07  30.0  2
 M60  Var_09    C12   N5   N4   C30    88.46  30.0  2
 M60  Var_10    C17   C12  N5   N4   -119.24  30.0  2
 M60  Var_11    O7    C17  C12  N5   -170.91  30.0  1
 M60  Var_12    C2    C3   C16  N5    171.83  30.0  1
 M60  Var_13    C77   C14  N6   C1     84.41  30.0  3
 M60  Var_14    HZ2   CZ2  CB3  CA3  -179.77  30.0  3
 M60  Var_15    HZ1   CZ1  CB3  CA3  -171.65  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
 M60  chir_01  CA2  N1  C20  CB2  positiv
 M60  chir_02  CA3  N3  C30  CB3  positiv
 M60  chir_03  C2   O9  C3   C1   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
 M60  plan-1  C21   0.020
 M60  plan-1  C31   0.020
 M60  plan-1  C81   0.020
 M60  plan-1  C71   0.020
 M60  plan-1  C61   0.020
 M60  plan-1  C51   0.020
 M60  plan-1  C41   0.020
 M60  plan-1  H81   0.020
 M60  plan-1  H71   0.020
 M60  plan-1  H61   0.020
 M60  plan-1  H51   0.020
 M60  plan-1  H41   0.020
 M60  plan-2  CG2   0.020
 M60  plan-2  CD2   0.020
 M60  plan-2  OZ1   0.020
 M60  plan-2  OZ2   0.020
 M60  plan-2  HOZ2  0.020
 M60  plan-3  O7    0.020
 M60  plan-3  O8    0.020
 M60  plan-3  C12   0.020
 M60  plan-3  C17   0.020
 M60  plan-3  HO7   0.020
 M60  plan-4  C11   0.020
 M60  plan-4  O11   0.020
 M60  plan-4  O21   0.020
 M60  plan-4  N1    0.020
 M60  plan-5  C44   0.020
 M60  plan-5  C34   0.020
 M60  plan-5  C23   0.020
 M60  plan-5  C13   0.020
 M60  plan-5  C64   0.020
 M60  plan-5  C54   0.020
 M60  plan-5  C77   0.020
 M60  plan-5  H34   0.020
 M60  plan-5  H23   0.020
 M60  plan-5  H13   0.020
 M60  plan-5  H64   0.020
 M60  plan-5  H54   0.020
 M60  plan-6  CA2   0.020
 M60  plan-6  C20   0.020
 M60  plan-6  O2    0.020
 M60  plan-6  N3    0.020
 M60  plan-6  CA3   0.020
 M60  plan-6  HN3   0.020
 M60  plan-7  CA3   0.020
 M60  plan-7  C30   0.020
 M60  plan-7  O3    0.020
 M60  plan-7  N4    0.020
 M60  plan-7  N5    0.020
 M60  plan-7  HN4   0.020
 M60  plan-8  C1    0.020
 M60  plan-8  C2    0.020
 M60  plan-8  C14   0.020
 M60  plan-8  HN6   0.020
 M60  plan-8  N6    0.020
 M60  plan-8  O5    0.020
 M60  plan-9  N4    0.020
 M60  plan-9  N5    0.020
 M60  plan-9  O6    0.020
 M60  plan-9  C3    0.020
 M60  plan-9  C12   0.020
 M60  plan-9  C16   0.020

