# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:53:00 2022
#   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  87  48  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

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   0.761  41.9781  30.4211  25.2039
 M60  O11   O  O      0  -0.513  42.7173  30.9562  26.0045
 M60  O21   O  O2     0  -0.478  42.2621  29.2892  24.5527
 M60  C21   C  CH2    0  -0.237  43.5133  28.6593  24.8450
 M60  C31   C  CR6    0   0.076  43.4890  27.3106  24.1913
 M60  C81   C  CR16   0  -0.283  42.7125  26.2871  24.7313
 M60  C71   C  CR16   0  -0.241  42.6716  25.0400  24.1269
 M60  C61   C  CR16   0  -0.260  43.4102  24.8011  22.9734
 M60  C51   C  CR16   0  -0.239  44.1853  25.8150  22.4290
 M60  C41   C  CR16   0  -0.298  44.2215  27.0648  23.0356
 M60  N1    N  NH1    0  -0.660  40.7742  30.8987  24.8377
 M60  CA2   C  CH1    0  -0.196  40.1971  32.0365  25.5022
 M60  C20   C  C      0   0.562  39.9396  31.7274  26.9753
 M60  O2    O  O      0  -0.481  39.6127  30.6162  27.3581
 M60  CB2   C  CH2    0  -0.445  38.8709  32.4168  24.8334
 M60  CG2   C  CH2    0  -0.582  39.0399  32.8704  23.3921
 M60  CD2   C  C      0   0.414  37.7408  33.3112  22.6833
 M60  OZ1   O  O      0  -0.619  37.8377  33.4984  21.4537
 M60  OZ2   O  OC    -1  -0.601  36.7200  33.4605  23.3831
 M60  N3    N  NH1    0  -0.646  40.0486  32.7772  27.8069
 M60  CA3   C  CH1    0  -0.172  39.6520  32.6751  29.1845
 M60  C30   C  C      0   0.545  38.1518  32.3835  29.2714
 M60  O3    O  O      0  -0.440  37.3582  32.7553  28.4352
 M60  CB3   C  CH1    0  -0.283  40.0140  33.9433  29.9836
 M60  CZ1   C  CH3    0  -0.648  41.5269  34.1413  30.0162
 M60  CZ2   C  CH3    0  -0.665  39.3064  35.2082  29.5038
 M60  N4    N  NH1    0  -0.518  37.8057  31.7256  30.4057
 M60  N5    N  NT     0  -0.312  36.5157  31.3908  30.7079
 M60  O6    O  O      0  -0.470  34.7435  31.7827  32.0250
 M60  O7    O  OC    -1  -0.613  34.2597  28.8615  29.4250
 M60  O8    O  O      0  -0.588  34.3418  31.0454  28.9571
 M60  O9    O  OH1    0  -0.654  34.5323  34.7814  31.2915
 M60  C3    C  CH2    0  -0.616  36.4063  33.5093  31.9294
 M60  C12   C  CH2    0  -0.436  36.0394  30.0636  30.3525
 M60  C1    C  C      0   0.497  36.1324  35.7800  32.8115
 M60  C16   C  C      0   0.583  35.7986  32.1713  31.5615
 M60  C17   C  C      0   0.408  34.7454  30.0066  29.5000
 M60  C2    C  CH1    0  -0.043  35.3660  34.5219  32.3837
 M60  C44   C  C      0   0.121  37.4657  39.1777  35.5751
 M60  C34   C  C1     0  -0.307  37.6599  39.3137  36.9477
 M60  C23   C  C1     0  -0.238  38.5632  40.2412  37.4509
 M60  C13   C  C1     0  -0.270  39.2903  41.0474  36.5851
 M60  C64   C  C1     0  -0.239  39.1062  40.9203  35.2139
 M60  C54   C  C1     0  -0.301  38.2018  39.9921  34.7162
 M60  C77   C  CH2    0  -0.516  36.5321  38.1375  35.0240
 M60  C14   C  CH2    0  -0.280  37.3006  36.8607  34.6721
 M60  H21   H  HCH2   0   0.247  43.6428  28.5613  25.9248
 M60  H21A  H  HCH2   0   0.248  44.3372  29.2632  24.4584
 M60  H81   H  HCR6   0   0.253  42.1399  26.4652  25.6342
 M60  H71   H  HCR6   0   0.256  42.0669  24.2519  24.5568
 M60  H61   H  HCR6   0   0.256  43.3816  23.8269  22.5027
 M60  H51   H  HCR6   0   0.256  44.7621  25.6354  21.5309
 M60  H41   H  HCR6   0   0.255  44.8272  27.8545  22.6067
 M60  HN1   H  HNH1   0   0.402  40.1742  30.3172  24.2728
 M60  HA2   H  HCH1   0   0.265  40.8810  32.8880  25.4232
 M60  HB2   H  HCH2   0   0.231  38.1911  31.5617  24.8926
 M60  HB2A  H  HCH2   0   0.243  38.4120  33.2137  25.4200
 M60  HG2   H  HCH2   0   0.226  39.7417  33.7126  23.3600
 M60  HG2A  H  HCH2   0   0.222  39.5073  32.0862  22.7902
 M60  HN3   H  HNH1   0   0.407  40.2774  33.6818  27.4256
 M60  HA3   H  HCH1   0   0.281  40.1949  31.8428  29.6457
 M60  HB3   H  HCH1   0   0.256  39.6870  33.7479  31.0095
 M60  HZ1   H  HCH3   0   0.238  41.7827  34.9641  30.6841
 M60  HZ1A  H  HCH3   0   0.234  42.0383  33.2475  30.3761
 M60  HZ1B  H  HCH3   0   0.225  41.9289  34.3841  29.0312
 M60  HZ2   H  HCH3   0   0.240  39.5807  36.0438  30.1480
 M60  HZ2A  H  HCH3   0   0.226  39.5900  35.4850  28.4864
 M60  HZ2B  H  HCH3   0   0.240  38.2209  35.1218  29.5332
 M60  HN4   H  HNH1   0   0.415  38.5225  31.4056  31.0430
 M60  HO9   H  HOH1   0   0.454  33.8000  35.3360  31.5785
 M60  H10   H  HCH2   0   0.294  37.1388  33.3435  32.7256
 M60  H10A  H  HCH2   0   0.281  36.9563  33.9423  31.0951
 M60  H12   H  HCH2   0   0.258  36.8402  29.5906  29.7819
 M60  H12A  H  HCH2   0   0.239  35.9027  29.4616  31.2546
 M60  H94   H  HCH1   0   0.236  34.8054  34.1209  33.2382
 M60  H34   H  H      0   0.246  37.0952  38.6892  37.6306
 M60  H23   H  H      0   0.251  38.6978  40.3351  38.5210
 M60  H13   H  H      0   0.251  39.9935  41.7716  36.9759
 M60  H64   H  H      0   0.251  39.6660  41.5467  34.5310
 M60  H54   H  H      0   0.246  38.0616  39.8996  33.6450
 M60  H77   H  HCH2   0   0.251  36.0333  38.5144  34.1289
 M60  H77A  H  HCH2   0   0.246  35.7546  37.9015  35.7537
 M60  H14   H  HCH2   0   0.258  37.7722  36.4574  35.5686
 M60  H14A  H  HCH2   0   0.245  38.1017  37.0953  33.9691
 M60  HN6   H  HNH1   0   0.402  36.1114  35.1153  34.7320
 M60  O5    O  O      0  -0.482  36.4608  36.6345  32.0035
 M60  N6    N  NH1    0  -0.628  36.4673  35.8226  34.1096

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    1.346  0.020  1.346
 M60  N1   CA2   single    1.438  0.020  1.438
 M60  N1   HN1   single    0.860  0.020  1.020
 M60  CA2  C20   single    1.527  0.020  1.527
 M60  C20  O2    double    1.220  0.020  1.220
 M60  C20  N3    single    1.344  0.020  1.344
 M60  O3   C30   double    1.211  0.020  1.211
 M60  CA3  C30   single    1.531  0.020  1.531
 M60  C30  N4    single    1.356  0.020  1.356
 M60  N3   CA3   single    1.437  0.020  1.437
 M60  N3   HN3   single    0.860  0.020  1.020
 M60  N4   N5    single    1.367  0.020  1.367
 M60  N4   HN4   single    0.860  0.020  1.020
 M60  C12  N5    single    1.454  0.020  1.454
 M60  N5   C16   single    1.361  0.020  1.361
 M60  O5   C1    double    1.221  0.020  1.221
 M60  C1   N6    single    1.341  0.020  1.341
 M60  N6   C14   single    1.445  0.020  1.445
 M60  N6   HN6   single    0.860  0.020  1.020
 M60  C16  O6    double    1.216  0.020  1.216
 M60  O7   C17   deloc     1.246  0.020  1.246
 M60  O8   C17   deloc     1.240  0.020  1.240
 M60  O9   C2    single    1.398  0.020  1.398
 M60  O9   HO9   single    0.850  0.020  0.980
 M60  C3   C16   single    1.515  0.020  1.515
 M60  C3   C2    single    1.521  0.020  1.521
 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    1.336  0.020  1.336
 M60  C17  C12   single    1.551  0.020  1.551
 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    1.534  0.020  1.534
 M60  C21  C31   single    1.499  0.020  1.499
 M60  C21  O21   single    1.431  0.020  1.431
 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  1.394  0.020  1.394
 M60  C31  C41   aromatic  1.390  0.020  1.390
 M60  C44  C34   aromatic  1.393  0.020  1.393
 M60  C34  H34   single    0.930  0.020  1.080
 M60  C41  C51   aromatic  1.390  0.020  1.390
 M60  C41  H41   single    0.930  0.020  1.080
 M60  C77  C44   single    1.502  0.020  1.502
 M60  C54  C44   aromatic  1.394  0.020  1.394
 M60  C61  C51   aromatic  1.388  0.020  1.388
 M60  C51  H51   single    0.930  0.020  1.080
 M60  C54  C64   aromatic  1.388  0.020  1.388
 M60  C54  H54   single    0.930  0.020  1.080
 M60  C71  C61   aromatic  1.390  0.020  1.390
 M60  C61  H61   single    0.930  0.020  1.080
 M60  C64  H64   single    0.930  0.020  1.080
 M60  C81  C71   aromatic  1.386  0.020  1.386
 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    1.533  0.020  1.533
 M60  CA2  HA2   single    0.970  0.020  1.090
 M60  CA3  CB3   single    1.542  0.020  1.542
 M60  CA3  HA3   single    0.970  0.020  1.090
 M60  CG2  CB2   single    1.520  0.020  1.520
 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   deloc     1.248  0.020  1.248
 M60  CD2  OZ2   deloc     1.247  0.020  1.247
 M60  CD2  CG2   single    1.544  0.020  1.544
 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

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   110.98  3.000
 M60  O21   C11  O11   124.42  3.000
 M60  N1    C11  O11   124.59  3.000
 M60  C21   O21  C11   117.33  3.000
 M60  H21A  C21  H21   108.07  3.000
 M60  H21A  C21  C31   110.81  3.000
 M60  H21   C21  C31   110.64  3.000
 M60  H21A  C21  O21   110.11  3.000
 M60  H21   C21  O21   110.20  3.000
 M60  C31   C21  O21   107.03  3.000
 M60  C41   C31  C81   119.07  3.000
 M60  C41   C31  C21   120.87  3.000
 M60  C81   C31  C21   120.05  3.000
 M60  H81   C81  C71   119.69  3.000
 M60  H81   C81  C31   119.77  3.000
 M60  C71   C81  C31   120.54  3.000
 M60  H71   C71  C61   120.08  3.000
 M60  H71   C71  C81   119.89  3.000
 M60  C61   C71  C81   120.04  3.000
 M60  H61   C61  C51   120.12  3.000
 M60  H61   C61  C71   120.10  3.000
 M60  C51   C61  C71   119.78  3.000
 M60  H51   C51  C41   119.84  3.000
 M60  H51   C51  C61   120.13  3.000
 M60  C41   C51  C61   120.03  3.000
 M60  H41   C41  C51   119.81  3.000
 M60  H41   C41  C31   119.65  3.000
 M60  C51   C41  C31   120.54  3.000
 M60  HN1   N1   CA2   118.43  3.000
 M60  HN1   N1   C11   118.68  3.000
 M60  CA2   N1   C11   120.92  3.000
 M60  HA2   CA2  CB2   108.41  3.000
 M60  HA2   CA2  C20   109.41  3.000
 M60  CB2   CA2  C20   108.97  3.000
 M60  HA2   CA2  N1    109.34  3.000
 M60  CB2   CA2  N1    109.98  3.000
 M60  C20   CA2  N1    110.68  3.000
 M60  N3    C20  O2    122.63  3.000
 M60  N3    C20  CA2   115.17  3.000
 M60  O2    C20  CA2   122.16  3.000
 M60  HB2A  CB2  HB2   106.29  3.000
 M60  HB2A  CB2  CG2   109.79  3.000
 M60  HB2   CB2  CG2   110.70  3.000
 M60  HB2A  CB2  CA2   108.09  3.000
 M60  HB2   CB2  CA2   108.67  3.000
 M60  CG2   CB2  CA2   113.04  3.000
 M60  HG2A  CG2  HG2   105.14  3.000
 M60  HG2A  CG2  CD2   108.16  3.000
 M60  HG2   CG2  CD2   107.80  3.000
 M60  HG2A  CG2  CB2   110.81  3.000
 M60  HG2   CG2  CB2   109.14  3.000
 M60  CD2   CG2  CB2   115.26  3.000
 M60  OZ2   CD2  OZ1   126.79  3.000
 M60  OZ2   CD2  CG2   117.74  3.000
 M60  OZ1   CD2  CG2   115.46  3.000
 M60  HN3   N3   CA3   119.27  3.000
 M60  HN3   N3   C20   119.04  3.000
 M60  CA3   N3   C20   121.02  3.000
 M60  HA3   CA3  CB3   106.88  3.000
 M60  HA3   CA3  C30   108.48  3.000
 M60  CB3   CA3  C30   110.94  3.000
 M60  HA3   CA3  N3    108.70  3.000
 M60  CB3   CA3  N3    111.93  3.000
 M60  C30   CA3  N3    109.78  3.000
 M60  N4    C30  O3    123.99  3.000
 M60  N4    C30  CA3   112.96  3.000
 M60  O3    C30  CA3   122.99  3.000
 M60  HB3   CB3  CZ2   107.70  3.000
 M60  HB3   CB3  CZ1   107.42  3.000
 M60  CZ2   CB3  CZ1   111.02  3.000
 M60  HB3   CB3  CA3   105.59  3.000
 M60  CZ1   CB3  CA3   110.52  3.000
 M60  CZ2   CB3  CA3   114.19  3.000
 M60  HZ1B  CZ1  HZ1A  107.90  3.000
 M60  HZ1B  CZ1  HZ1   107.38  3.000
 M60  HZ1A  CZ1  HZ1   107.83  3.000
 M60  HZ1B  CZ1  CB3   112.01  3.000
 M60  HZ1A  CZ1  CB3   111.44  3.000
 M60  HZ1   CZ1  CB3   110.10  3.000
 M60  HZ2B  CZ2  HZ2A  107.71  3.000
 M60  HZ2B  CZ2  HZ2   107.19  3.000
 M60  HZ2A  CZ2  HZ2   106.92  3.000
 M60  HZ2B  CZ2  CB3   112.81  3.000
 M60  HZ2A  CZ2  CB3   112.49  3.000
 M60  HZ2   CZ2  CB3   109.43  3.000
 M60  HN4   N4   N5    116.89  3.000
 M60  HN4   N4   C30   119.98  3.000
 M60  N5    N4   C30   123.01  3.000
 M60  C16   N5   C12   120.27  3.000
 M60  C16   N5   N4    119.71  3.000
 M60  C12   N5   N4    118.60  3.000
 M60  HO9   O9   C2    109.13  3.000
 M60  H10A  C3   H10   106.23  3.000
 M60  H10A  C3   C2    108.03  3.000
 M60  H10   C3   C2    109.95  3.000
 M60  H10A  C3   C16   111.57  3.000
 M60  H10   C3   C16   108.14  3.000
 M60  C2    C3   C16   112.71  3.000
 M60  H12A  C12  H12   106.53  3.000
 M60  H12A  C12  C17   109.22  3.000
 M60  H12   C12  C17   108.00  3.000
 M60  H12A  C12  N5    109.99  3.000
 M60  H12   C12  N5    106.44  3.000
 M60  C17   C12  N5    116.18  3.000
 M60  N6    C1   C2    114.88  3.000
 M60  C2    C1   O5    121.59  3.000
 M60  N6    C1   O5    123.44  3.000
 M60  C3    C16  O6    122.52  3.000
 M60  C3    C16  N5    116.58  3.000
 M60  O6    C16  N5    120.86  3.000
 M60  C12   C17  O8    118.79  3.000
 M60  C12   C17  O7    113.09  3.000
 M60  O8    C17  O7    128.08  3.000
 M60  H94   C2   C1    109.73  3.000
 M60  H94   C2   C3    109.79  3.000
 M60  C1    C2   C3    106.71  3.000
 M60  H94   C2   O9    111.80  3.000
 M60  C1    C2   O9    111.31  3.000
 M60  C3    C2   O9    107.33  3.000
 M60  C77   C44  C54   120.44  3.000
 M60  C54   C44  C34   118.46  3.000
 M60  C77   C44  C34   121.05  3.000
 M60  H34   C34  C23   119.68  3.000
 M60  H34   C34  C44   119.46  3.000
 M60  C23   C34  C44   120.85  3.000
 M60  H23   C23  C13   120.05  3.000
 M60  H23   C23  C34   119.79  3.000
 M60  C13   C23  C34   120.16  3.000
 M60  H13   C13  C64   120.24  3.000
 M60  H13   C13  C23   120.24  3.000
 M60  C64   C13  C23   119.53  3.000
 M60  H64   C64  C54   119.84  3.000
 M60  H64   C64  C13   120.07  3.000
 M60  C54   C64  C13   120.09  3.000
 M60  H54   C54  C64   119.70  3.000
 M60  H54   C54  C44   119.38  3.000
 M60  C64   C54  C44   120.92  3.000
 M60  H77A  C77  H77   107.28  3.000
 M60  H77A  C77  C14   109.31  3.000
 M60  H77   C77  C14   109.19  3.000
 M60  H77A  C77  C44   110.29  3.000
 M60  H77   C77  C44   110.22  3.000
 M60  C14   C77  C44   110.47  3.000
 M60  H14A  C14  H14   106.96  3.000
 M60  H14A  C14  N6    109.08  3.000
 M60  H14   C14  N6    107.69  3.000
 M60  H14A  C14  C77   109.71  3.000
 M60  H14   C14  C77   109.67  3.000
 M60  N6    C14  C77   113.52  3.000
 M60  HN6   N6   C14   117.89  3.000
 M60  HN6   N6   C1    119.18  3.000
 M60  C14   N6   C1    122.92  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
 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  Var_01    C81  C31  C21  O21   -73.77  30.0  2
 M60  Var_02    C14  C77  C44  C34   -94.11  30.0  2
 M60  Var_03    C31  C21  O21  C11   170.07  30.0  1
 M60  Var_04    N6   C14  C77  C44  -178.84  30.0  1
 M60  Var_05    CA2  N1   C11  O11    -7.18  30.0  2
 M60  Var_06    N1   C11  O21  C21  -179.72  30.0  1
 M60  Var_07    CD2  CG2  CB2  CA2  -178.04  30.0  1
 M60  Var_08    OZ1  CD2  CG2  CB2  -170.06  30.0  3
 M60  Var_09    C12  N5   N4   C30    94.77  30.0  2
 M60  Var_10    C17  C12  N5   N4   -126.07  30.0  2
 M60  Var_11    O7   C17  C12  N5   -168.19  30.0  2
 M60  Var_12    C2   C3   C16  N5    156.53  30.0  1
 M60  Var_13    C77  C14  N6   C1     83.04  30.0  3
 M60  Var_14    HZ2  CZ2  CB3  CA3   177.36  30.0  3
 M60  Var_15    HZ1  CZ1  CB3  CA3  -172.91  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-3  O7   0.020
 M60  plan-3  O8   0.020
 M60  plan-3  C12  0.020
 M60  plan-3  C17  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  O5   0.020
 M60  plan-8  N6   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

