# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 24 08:23:54 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
#
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
 0GM  0GM  N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide  peptide  123  62  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0GM
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
 0GM  C     C  C     0   0.604   1.4464   0.7754  -0.8160
 0GM  O     O  O     0  -0.482   0.8244   1.6190  -1.4445
 0GM  CA    C  CH1   0  -0.396   2.8923   0.4438  -1.1308
 0GM  CB1   C  CH2   0  -0.538   3.0025   0.0232  -2.6083
 0GM  C1A   C  CR6   0   0.110   4.3736  -0.4885  -2.9473
 0GM  C2A   C  CR16  0  -0.332   5.2393   0.2953  -3.6685
 0GM  C3A   C  CR16  0  -0.243   6.5560  -0.1194  -3.9505
 0GM  C4A   C  CR16  0  -0.335   7.0076  -1.3251  -3.4952
 0GM  C11   C  CR66  0   0.117   6.1528  -2.1734  -2.7531
 0GM  C5A   C  CR16  0  -0.309   6.6047  -3.4262  -2.2749
 0GM  C6A   C  CR16  0  -0.259   5.7741  -4.2486  -1.5653
 0GM  C7A   C  CR16  0  -0.248   4.4454  -3.8551  -1.3116
 0GM  C8A   C  CR16  0  -0.330   3.9817  -2.6480  -1.7596
 0GM  C12   C  CR66  0   0.088   4.8183  -1.7635  -2.4848
 0GM  CB2   C  CH2   0  -0.537   3.7954   1.6374  -0.7932
 0GM  C1B   C  CR6   0   0.129   3.8775   1.8645   0.6888
 0GM  C2B   C  CR16  0  -0.336   3.1568   2.8730   1.2749
 0GM  C3B   C  CR16  0  -0.236   3.1647   3.0738   2.6688
 0GM  C4B   C  CR16  0  -0.339   3.9016   2.2561   3.4763
 0GM  C13   C  CR66  0   0.117   4.6636   1.2020   2.9202
 0GM  C5B   C  CR16  0  -0.311   5.4328   0.3445   3.7422
 0GM  C6B   C  CR16  0  -0.260   6.1670  -0.6753   3.2022
 0GM  C7B   C  CR16  0  -0.253   6.1680  -0.8775   1.8078
 0GM  C8B   C  CR16  0  -0.328   5.4372  -0.0610   0.9875
 0GM  C14   C  CR66  0   0.081   4.6590   1.0009   1.5132
 0GM  N     N  NH1   0  -0.632   0.8928   0.0469   0.1707
 0GM  CA1   C  CH1   0  -0.238  -0.4993   0.1634   0.5425
 0GM  C1    C  C     0   0.603  -0.6788   1.2776   1.5777
 0GM  O1    O  O     0  -0.480  -0.3833   1.1010   2.7475
 0GM  CB    C  CH2   0  -0.462  -1.0317  -1.1561   1.0807
 0GM  CG    C  CH2   0  -0.590  -0.9255  -2.2822   0.0576
 0GM  CD    C  C     0   0.567  -1.7269  -3.4937   0.4869
 0GM  OE1   O  O     0  -0.490  -1.8813  -3.7847   1.6636
 0GM  N1    N  NH1   0  -0.647  -1.1770   2.4279   1.0890
 0GM  CA2   C  CH1   0  -0.103  -1.3512   3.6271   1.8847
 0GM  CB3   C  CH2   0  -0.408  -0.4327   4.7351   1.3692
 0GM  CG1   C  CH1   0  -0.258  -0.4459   6.0375   2.1707
 0GM  CD1   C  CH3   0  -0.671  -0.0311   5.8291   3.6244
 0GM  CD2   C  CH3   0  -0.646   0.4677   7.0584   1.4988
 0GM  CH    C  CH1   0   0.019  -2.8178   4.0564   1.9806
 0GM  OH    O  OH1   0  -0.666  -3.2200   4.6613   0.7665
 0GM  CM    C  CH2   0  -0.581  -3.7413   2.9095   2.4067
 0GM  C2    C  C     0   0.554  -4.0165   1.7891   1.4204
 0GM  O2    O  O     0  -0.499  -3.9615   0.6101   1.7486
 0GM  N2    N  NH1   0  -0.633  -4.4241   2.1667   0.1984
 0GM  CA3   C  CH1   0  -0.161  -4.8376   1.2281  -0.8157
 0GM  C3    C  C     0   0.574  -5.9352   0.3189  -0.2350
 0GM  O3    O  O     0  -0.500  -6.8016   0.7730   0.4941
 0GM  CB4   C  CH2   0  -0.496  -3.6549   0.5248  -1.4950
 0GM  CG2   C  CH1   0  -0.264  -3.9038   0.0629  -2.9394
 0GM  CD3   C  CH3   0  -0.648  -3.8176   1.2348  -3.9119
 0GM  CD4   C  CH3   0  -0.649  -2.9103  -1.0301  -3.3176
 0GM  N3    N  NH1   0  -0.657  -5.9216  -0.9646  -0.6185
 0GM  CA4   C  CH2   0  -0.302  -6.8844  -1.9469  -0.1613
 0GM  CG3   C  CR6   0   0.083  -6.4063  -3.3278  -0.5249
 0GM  CD5   C  CR16  0  -0.350  -5.0929  -3.6997  -0.2516
 0GM  CD6   C  CR16  0  -0.325  -7.2485  -4.2404  -1.1496
 0GM  CE1   C  CR6   0   0.125  -4.6002  -4.9468  -0.6160
 0GM  CE2   C  CR16  0  -0.225  -6.7769  -5.5006  -1.4918
 0GM  CZ    C  CR16  0  -0.319  -5.4579  -5.8490  -1.2374
 0GM  CB5   C  CH2   0  -0.357  -3.1612  -5.3197  -0.3413
 0GM  N4    N  NH1   0  -0.639  -2.2594  -4.2085  -0.5229
 0GM  HA    H  HCH1  0   0.267   3.2070  -0.4007  -0.5120
 0GM  HB1   H  HCH2  0   0.264   2.2468  -0.7372  -2.8256
 0GM  HB1A  H  HCH2  0   0.270   2.7643   0.8800  -3.2413
 0GM  H2A   H  HCR6  0   0.255   4.9070   1.2631  -4.0246
 0GM  H3A   H  HCR6  0   0.258   7.2069   0.5278  -4.5235
 0GM  H4A   H  HCR6  0   0.254   8.0221  -1.6461  -3.6981
 0GM  H5A   H  HCR6  0   0.255   7.6253  -3.7255  -2.4820
 0GM  H6A   H  HCR6  0   0.258   6.1301  -5.2035  -1.2019
 0GM  H7A   H  HCR6  0   0.259   3.7876  -4.5135  -0.7595
 0GM  H8A   H  HCR6  0   0.238   2.9529  -2.3776  -1.5596
 0GM  HB2   H  HCH2  0   0.266   4.7900   1.4606  -1.2073
 0GM  HB2A  H  HCH2  0   0.268   3.4160   2.5319  -1.2921
 0GM  H2B   H  HCR6  0   0.244   2.5658   3.5282   0.6462
 0GM  H3B   H  HCR6  0   0.258   2.5858   3.8812   3.0987
 0GM  H4B   H  HCR6  0   0.253   3.9125   2.4048   4.5493
 0GM  H5B   H  HCR6  0   0.255   5.4310   0.5103   4.8131
 0GM  H6B   H  HCR6  0   0.258   6.7500  -1.3257   3.8409
 0GM  H7B   H  HCR6  0   0.255   6.7516  -1.6837   1.3821
 0GM  H8B   H  HCR6  0   0.247   5.4635  -0.2403  -0.0799
 0GM  HN    H  HNH1  0   0.403   1.4826  -0.5542   0.7248
 0GM  HA1   H  HCH1  0   0.260  -1.0483   0.4183  -0.3656
 0GM  HB    H  HCH2  0   0.271  -2.0757  -0.9949   1.3535
 0GM  HBA   H  HCH2  0   0.256  -0.5061  -1.4259   1.9975
 0GM  HG    H  HCH2  0   0.242  -1.2586  -1.9374  -0.9259
 0GM  HGA   H  HCH2  0   0.284   0.1155  -2.5921  -0.0738
 0GM  HN1   H  HNH1  0   0.393  -1.2713   2.5103   0.0882
 0GM  HA2   H  HCH1  0   0.260  -1.0507   3.3573   2.8977
 0GM  HB3   H  HCH2  0   0.231   0.5872   4.3379   1.3628
 0GM  HB3A  H  HCH2  0   0.231  -0.6788   4.9520   0.3259
 0GM  HG1   H  HCH1  0   0.226  -1.4621   6.4447   2.1603
 0GM  HD1   H  HCH3  0   0.234  -0.0434   6.7725   4.1723
 0GM  HD1A  H  HCH3  0   0.229  -0.6880   5.1403   4.1580
 0GM  HD1B  H  HCH3  0   0.223   0.9842   5.4291   3.6893
 0GM  HD2   H  HCH3  0   0.226   0.1581   7.2535   0.4708
 0GM  HD2A  H  HCH3  0   0.227   0.4624   8.0086   2.0351
 0GM  HD2B  H  HCH3  0   0.211   1.5001   6.7003   1.4728
 0GM  HH    H  HCH1  0   0.247  -2.8661   4.7934   2.7903
 0GM  HOH   H  HOH1  0   0.466  -3.9026   5.3122   0.9571
 0GM  HM    H  HCH2  0   0.280  -4.7121   3.3379   2.6785
 0GM  HMA   H  HCH2  0   0.263  -3.3414   2.4606   3.3171
 0GM  HN2   H  HNH1  0   0.402  -4.3849   3.1460  -0.0374
 0GM  HA3   H  HCH1  0   0.292  -5.3503   1.8305  -1.5731
 0GM  HB4   H  HCH2  0   0.253  -2.8224   1.2332  -1.5164
 0GM  HB4A  H  HCH2  0   0.235  -3.3116  -0.3079  -0.8721
 0GM  H17   H  HCH1  0   0.228  -4.9136  -0.3540  -3.0290
 0GM  HD3   H  HCH3  0   0.220  -2.8133   1.6649  -3.9109
 0GM  HD3A  H  HCH3  0   0.235  -4.0440   0.9143  -4.9294
 0GM  H13   H  HCH3  0   0.232  -4.5186   2.0318  -3.6587
 0GM  HD4   H  HCH3  0   0.204  -3.0194  -1.9079  -2.6738
 0GM  HD4A  H  HCH3  0   0.244  -3.0522  -1.3632  -4.3462
 0GM  HD4B  H  HCH3  0   0.220  -1.8810  -0.6739  -3.2222
 0GM  HN3   H  HNH1  0   0.406  -5.2139  -1.2902  -1.2525
 0GM  HA4   H  HCH2  0   0.263  -6.9979  -1.8593   0.9222
 0GM  HA4A  H  HCH2  0   0.258  -7.8688  -1.7611  -0.5986
 0GM  HD5   H  HCR6  0   0.249  -4.4436  -2.9918   0.2518
 0GM  HD6   H  HCR6  0   0.256  -8.2699  -3.9644  -1.3815
 0GM  HE2   H  HCR6  0   0.260  -7.4345  -6.2063  -1.9826
 0GM  HZ    H  HCR6  0   0.255  -5.0915  -6.8240  -1.5363
 0GM  HB5   H  HCH2  0   0.272  -2.8605  -6.1385  -0.9966
 0GM  HB5A  H  HCH2  0   0.273  -3.0549  -5.6817   0.6814
 0GM  HN4   H  HNH1  0   0.402  -2.0900  -3.9064  -1.4686

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
 0GM  N    CA1   single    1.446  0.020  1.446
 0GM  C1   N1    single    1.345  0.020  1.345
 0GM  C1   O1    double    1.219  0.020  1.219
 0GM  N2   CA3   single    1.442  0.020  1.442
 0GM  C3   N3    single    1.340  0.020  1.340
 0GM  C3   CA3   single    1.539  0.020  1.539
 0GM  O3   C3    double    1.220  0.020  1.220
 0GM  CB   CA1   single    1.521  0.020  1.521
 0GM  CD   CG    single    1.515  0.020  1.515
 0GM  CD   N4    single    1.347  0.020  1.347
 0GM  CG   CB    single    1.525  0.020  1.525
 0GM  CA1  C1    single    1.531  0.020  1.531
 0GM  CA3  CB4   single    1.534  0.020  1.534
 0GM  CB4  CG2   single    1.537  0.020  1.537
 0GM  OE1  CD    double    1.222  0.020  1.222
 0GM  CG2  CD3   single    1.525  0.020  1.525
 0GM  CG2  CD4   single    1.525  0.020  1.525
 0GM  C    N     single    1.346  0.020  1.346
 0GM  C    CA    single    1.525  0.021  1.525
 0GM  O    C     double    1.231  0.020  1.231
 0GM  N1   CA2   single    1.450  0.020  1.450
 0GM  C2   N2    single    1.342  0.020  1.342
 0GM  O2   C2    double    1.225  0.020  1.225
 0GM  N4   CB5   single    1.442  0.020  1.442
 0GM  CA   CB1   single    1.540  0.020  1.540
 0GM  OH   CH    single    1.415  0.020  1.415
 0GM  CM   C2    single    1.518  0.020  1.518
 0GM  CM   CH    single    1.533  0.020  1.533
 0GM  CZ   CE1   single    1.391  0.020  1.391
 0GM  CZ   CE2   aromatic  1.388  0.020  1.388
 0GM  C11  C12   aromatic  1.422  0.020  1.422
 0GM  C11  C5A   aromatic  1.415  0.020  1.415
 0GM  C12  C8A   aromatic  1.417  0.020  1.417
 0GM  C13  C5B   aromatic  1.415  0.020  1.415
 0GM  C13  C14   aromatic  1.421  0.020  1.421
 0GM  C14  C8B   aromatic  1.418  0.020  1.418
 0GM  C1A  C12   aromatic  1.427  0.020  1.427
 0GM  C1A  CB1   single    1.502  0.020  1.502
 0GM  C1B  C14   aromatic  1.427  0.020  1.427
 0GM  C1B  CB2   single    1.502  0.020  1.502
 0GM  C2A  C1A   aromatic  1.373  0.020  1.373
 0GM  C2B  C1B   aromatic  1.371  0.020  1.371
 0GM  C3A  C2A   aromatic  1.409  0.020  1.409
 0GM  C3A  C4A   aromatic  1.366  0.020  1.366
 0GM  C3B  C2B   aromatic  1.408  0.020  1.408
 0GM  C3B  C4B   aromatic  1.365  0.020  1.365
 0GM  C4A  C11   aromatic  1.415  0.020  1.415
 0GM  C4B  C13   aromatic  1.415  0.020  1.415
 0GM  C5A  C6A   aromatic  1.367  0.020  1.367
 0GM  C5B  C6B   aromatic  1.368  0.020  1.368
 0GM  C6A  C7A   aromatic  1.409  0.020  1.409
 0GM  C6B  C7B   aromatic  1.409  0.020  1.409
 0GM  C8A  C7A   aromatic  1.368  0.020  1.368
 0GM  C8B  C7B   aromatic  1.369  0.020  1.369
 0GM  CA2  CH    single    1.531  0.020  1.531
 0GM  CA2  CB3   single    1.529  0.020  1.529
 0GM  CA4  N3    single    1.449  0.020  1.449
 0GM  CB2  CA    single    1.534  0.020  1.534
 0GM  CB5  CE1   single    1.512  0.020  1.512
 0GM  CD5  CG3   aromatic  1.392  0.020  1.392
 0GM  CD6  CG3   single    1.390  0.020  1.390
 0GM  CE1  CD5   aromatic  1.390  0.020  1.390
 0GM  CE2  CD6   aromatic  1.388  0.020  1.388
 0GM  CG1  CB3   single    1.529  0.020  1.529
 0GM  CG1  CD1   single    1.526  0.020  1.526
 0GM  CG1  CD2   single    1.526  0.020  1.526
 0GM  CG3  CA4   single    1.506  0.020  1.506
 0GM  N    HN    single    0.860  0.020  1.020
 0GM  N2   HN2   single    0.860  0.020  1.020
 0GM  CB   HB    single    0.970  0.020  1.090
 0GM  CB   HBA   single    0.970  0.020  1.090
 0GM  CG   HG    single    0.970  0.020  1.090
 0GM  CG   HGA   single    0.970  0.020  1.090
 0GM  CA1  HA1   single    0.970  0.020  1.090
 0GM  CA3  HA3   single    0.970  0.020  1.090
 0GM  CB4  HB4   single    0.970  0.020  1.090
 0GM  CB4  HB4A  single    0.970  0.020  1.090
 0GM  CD3  HD3   single    0.970  0.020  1.090
 0GM  CD3  HD3A  single    0.970  0.020  1.090
 0GM  CD3  H13   single    0.970  0.020  1.090
 0GM  CD4  HD4   single    0.970  0.020  1.090
 0GM  CD4  HD4A  single    0.970  0.020  1.090
 0GM  CD4  HD4B  single    0.970  0.020  1.090
 0GM  CG2  H17   single    0.970  0.020  1.090
 0GM  N1   HN1   single    0.860  0.020  1.020
 0GM  N3   HN3   single    0.860  0.020  1.020
 0GM  N4   HN4   single    0.860  0.020  1.020
 0GM  CA   HA    single    0.970  0.020  0.970
 0GM  CH   HH    single    0.970  0.020  1.090
 0GM  OH   HOH   single    0.850  0.020  0.980
 0GM  CM   HM    single    0.970  0.020  1.090
 0GM  CM   HMA   single    0.970  0.020  1.090
 0GM  CZ   HZ    single    0.930  0.020  1.080
 0GM  C2A  H2A   single    0.930  0.020  1.080
 0GM  C2B  H2B   single    0.930  0.020  1.080
 0GM  C3A  H3A   single    0.930  0.020  1.080
 0GM  C3B  H3B   single    0.930  0.020  1.080
 0GM  C4A  H4A   single    0.930  0.020  1.080
 0GM  C4B  H4B   single    0.930  0.020  1.080
 0GM  C5A  H5A   single    0.930  0.020  1.080
 0GM  C5B  H5B   single    0.930  0.020  1.080
 0GM  C6A  H6A   single    0.930  0.020  1.080
 0GM  C6B  H6B   single    0.930  0.020  1.080
 0GM  C7A  H7A   single    0.930  0.020  1.080
 0GM  C7B  H7B   single    0.930  0.020  1.080
 0GM  C8A  H8A   single    0.930  0.020  1.080
 0GM  C8B  H8B   single    0.930  0.020  1.080
 0GM  CA2  HA2   single    0.970  0.020  1.090
 0GM  CA4  HA4   single    0.970  0.020  1.090
 0GM  CA4  HA4A  single    0.970  0.020  1.090
 0GM  CB1  HB1   single    0.970  0.020  1.090
 0GM  CB1  HB1A  single    0.970  0.020  1.090
 0GM  CB2  HB2   single    0.970  0.020  1.090
 0GM  CB2  HB2A  single    0.970  0.020  1.090
 0GM  CB3  HB3   single    0.970  0.020  1.090
 0GM  CB3  HB3A  single    0.970  0.020  1.090
 0GM  CB5  HB5   single    0.970  0.020  1.090
 0GM  CB5  HB5A  single    0.970  0.020  1.090
 0GM  CD1  HD1   single    0.970  0.020  1.090
 0GM  CD1  HD1A  single    0.970  0.020  1.090
 0GM  CD1  HD1B  single    0.970  0.020  1.090
 0GM  CD2  HD2   single    0.970  0.020  1.090
 0GM  CD2  HD2A  single    0.970  0.020  1.090
 0GM  CD2  HD2B  single    0.970  0.020  1.090
 0GM  CD5  HD5   single    0.930  0.020  1.080
 0GM  CD6  HD6   single    0.930  0.020  1.080
 0GM  CE2  HE2   single    0.930  0.020  1.080
 0GM  CG1  HG1   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
 0GM  N     C    CA    111.00  2.800
 0GM  CA    C    O     120.80  1.700
 0GM  N     C    O     122.78  3.000
 0GM  HA    CA   CB2   107.88  3.000
 0GM  HA    CA   CB1   108.15  3.000
 0GM  CB2   CA   CB1   112.42  3.000
 0GM  HA    CA   C     110.00  3.000
 0GM  CB2   CA   C     110.20  3.000
 0GM  CB1   CA   C     109.09  3.000
 0GM  HB1A  CB1  HB1   106.24  3.000
 0GM  HB1A  CB1  C1A   109.61  3.000
 0GM  HB1   CB1  C1A   110.42  3.000
 0GM  HB1A  CB1  CA    109.05  3.000
 0GM  HB1   CB1  CA    109.33  3.000
 0GM  C1A   CB1  CA    112.01  3.000
 0GM  C12   C1A  C2A   118.94  3.000
 0GM  C2A   C1A  CB1   119.99  3.000
 0GM  C12   C1A  CB1   121.03  3.000
 0GM  H2A   C2A  C3A   118.93  3.000
 0GM  H2A   C2A  C1A   119.29  3.000
 0GM  C3A   C2A  C1A   121.77  3.000
 0GM  H3A   C3A  C4A   120.38  3.000
 0GM  H3A   C3A  C2A   119.47  3.000
 0GM  C4A   C3A  C2A   120.14  3.000
 0GM  H4A   C4A  C11   119.11  3.000
 0GM  H4A   C4A  C3A   120.59  3.000
 0GM  C11   C4A  C3A   120.30  3.000
 0GM  C12   C11  C5A   119.43  3.000
 0GM  C5A   C11  C4A   121.01  3.000
 0GM  C12   C11  C4A   119.56  3.000
 0GM  H5A   C5A  C6A   120.34  3.000
 0GM  H5A   C5A  C11   118.74  3.000
 0GM  C6A   C5A  C11   120.92  3.000
 0GM  H6A   C6A  C7A   119.76  3.000
 0GM  H6A   C6A  C5A   120.35  3.000
 0GM  C7A   C6A  C5A   119.89  3.000
 0GM  H7A   C7A  C8A   119.85  3.000
 0GM  H7A   C7A  C6A   119.69  3.000
 0GM  C8A   C7A  C6A   120.46  3.000
 0GM  H8A   C8A  C12   119.99  3.000
 0GM  H8A   C8A  C7A   118.81  3.000
 0GM  C12   C8A  C7A   121.20  3.000
 0GM  C8A   C12  C11   118.09  3.000
 0GM  C8A   C12  C1A   122.65  3.000
 0GM  C11   C12  C1A   119.26  3.000
 0GM  HB2A  CB2  HB2   106.01  3.000
 0GM  HB2A  CB2  C1B   110.24  3.000
 0GM  HB2   CB2  C1B   110.43  3.000
 0GM  HB2A  CB2  CA    109.40  3.000
 0GM  HB2   CB2  CA    109.07  3.000
 0GM  C1B   CB2  CA    111.53  3.000
 0GM  C14   C1B  C2B   119.09  3.000
 0GM  C2B   C1B  CB2   120.28  3.000
 0GM  C14   C1B  CB2   120.57  3.000
 0GM  H2B   C2B  C3B   119.42  3.000
 0GM  H2B   C2B  C1B   118.92  3.000
 0GM  C3B   C2B  C1B   121.67  3.000
 0GM  H3B   C3B  C4B   120.04  3.000
 0GM  H3B   C3B  C2B   119.76  3.000
 0GM  C4B   C3B  C2B   120.20  3.000
 0GM  H4B   C4B  C13   119.09  3.000
 0GM  H4B   C4B  C3B   120.60  3.000
 0GM  C13   C4B  C3B   120.31  3.000
 0GM  C14   C13  C5B   119.41  3.000
 0GM  C14   C13  C4B   119.52  3.000
 0GM  C5B   C13  C4B   121.06  3.000
 0GM  H5B   C5B  C6B   120.34  3.000
 0GM  H5B   C5B  C13   118.71  3.000
 0GM  C6B   C5B  C13   120.94  3.000
 0GM  H6B   C6B  C7B   119.84  3.000
 0GM  H6B   C6B  C5B   120.29  3.000
 0GM  C7B   C6B  C5B   119.88  3.000
 0GM  H7B   C7B  C8B   119.77  3.000
 0GM  H7B   C7B  C6B   119.77  3.000
 0GM  C8B   C7B  C6B   120.47  3.000
 0GM  H8B   C8B  C14   120.20  3.000
 0GM  H8B   C8B  C7B   118.62  3.000
 0GM  C14   C8B  C7B   121.18  3.000
 0GM  C8B   C14  C13   118.12  3.000
 0GM  C8B   C14  C1B   122.67  3.000
 0GM  C13   C14  C1B   119.21  3.000
 0GM  HN    N    CA1   118.04  3.000
 0GM  HN    N    C     119.02  3.000
 0GM  CA1   N    C     122.76  3.000
 0GM  HA1   CA1  CB    108.71  3.000
 0GM  HA1   CA1  C1    109.49  3.000
 0GM  CB    CA1  C1    110.54  3.000
 0GM  HA1   CA1  N     106.81  3.000
 0GM  C1    CA1  N     110.21  3.000
 0GM  CB    CA1  N     110.98  3.000
 0GM  N1    C1   O1    124.19  3.000
 0GM  O1    C1   CA1   120.98  3.000
 0GM  N1    C1   CA1   114.83  3.000
 0GM  HBA   CB   HB    106.71  3.000
 0GM  HBA   CB   CG    110.35  3.000
 0GM  HB    CB   CG    110.09  3.000
 0GM  HBA   CB   CA1   110.07  3.000
 0GM  HB    CB   CA1   107.17  3.000
 0GM  CG    CB   CA1   112.26  3.000
 0GM  HGA   CG   HG    105.72  3.000
 0GM  HGA   CG   CD    108.12  3.000
 0GM  HG    CG   CD    110.23  3.000
 0GM  HGA   CG   CB    110.85  3.000
 0GM  HG    CG   CB    110.43  3.000
 0GM  CD    CG   CB    111.32  3.000
 0GM  N4    CD   OE1   123.07  3.000
 0GM  OE1   CD   CG    122.02  3.000
 0GM  N4    CD   CG    114.91  3.000
 0GM  HN1   N1   CA2   117.76  3.000
 0GM  HN1   N1   C1    117.70  3.000
 0GM  CA2   N1   C1    123.53  3.000
 0GM  HA2   CA2  CH    105.97  3.000
 0GM  HA2   CA2  CB3   109.08  3.000
 0GM  CH    CA2  CB3   113.17  3.000
 0GM  HA2   CA2  N1    105.79  3.000
 0GM  CB3   CA2  N1    110.02  3.000
 0GM  CH    CA2  N1    112.43  3.000
 0GM  HB3A  CB3  HB3   106.02  3.000
 0GM  HB3A  CB3  CG1   109.21  3.000
 0GM  HB3   CB3  CG1   108.68  3.000
 0GM  HB3A  CB3  CA2   109.28  3.000
 0GM  HB3   CB3  CA2   107.38  3.000
 0GM  CG1   CB3  CA2   115.81  3.000
 0GM  HG1   CG1  CD2   107.62  3.000
 0GM  HG1   CG1  CD1   108.19  3.000
 0GM  CD2   CG1  CD1   110.37  3.000
 0GM  HG1   CG1  CB3   108.65  3.000
 0GM  CD2   CG1  CB3   109.50  3.000
 0GM  CD1   CG1  CB3   112.37  3.000
 0GM  HD1B  CD1  HD1A  107.40  3.000
 0GM  HD1B  CD1  HD1   107.28  3.000
 0GM  HD1A  CD1  HD1   107.07  3.000
 0GM  HD1B  CD1  CG1   111.04  3.000
 0GM  HD1A  CD1  CG1   112.86  3.000
 0GM  HD1   CD1  CG1   110.93  3.000
 0GM  HD2B  CD2  HD2A  107.55  3.000
 0GM  HD2B  CD2  HD2   107.71  3.000
 0GM  HD2A  CD2  HD2   107.82  3.000
 0GM  HD2B  CD2  CG1   110.90  3.000
 0GM  HD2A  CD2  CG1   111.31  3.000
 0GM  HD2   CD2  CG1   111.38  3.000
 0GM  HH    CH   CM    105.74  3.000
 0GM  HH    CH   OH    109.51  3.000
 0GM  CM    CH   OH    112.77  3.000
 0GM  HH    CH   CA2   106.09  3.000
 0GM  CM    CH   CA2   112.63  3.000
 0GM  OH    CH   CA2   109.78  3.000
 0GM  HOH   OH   CH    108.72  3.000
 0GM  HMA   CM   HM    106.18  3.000
 0GM  HMA   CM   C2    107.76  3.000
 0GM  HM    CM   C2    106.82  3.000
 0GM  HMA   CM   CH    108.60  3.000
 0GM  HM    CM   CH    108.08  3.000
 0GM  C2    CM   CH    118.74  3.000
 0GM  N2    C2   O2    121.88  3.000
 0GM  O2    C2   CM    121.89  3.000
 0GM  N2    C2   CM    116.04  3.000
 0GM  HN2   N2   CA3   118.61  3.000
 0GM  HN2   N2   C2    118.32  3.000
 0GM  CA3   N2   C2    122.96  3.000
 0GM  HA3   CA3  CB4   107.87  3.000
 0GM  HA3   CA3  C3    104.59  3.000
 0GM  CB4   CA3  C3    116.48  3.000
 0GM  HA3   CA3  N2    105.22  3.000
 0GM  CB4   CA3  N2    112.87  3.000
 0GM  C3    CA3  N2    108.88  3.000
 0GM  N3    C3   O3    122.33  3.000
 0GM  O3    C3   CA3   120.81  3.000
 0GM  N3    C3   CA3   116.79  3.000
 0GM  HB4A  CB4  HB4   105.38  3.000
 0GM  HB4A  CB4  CG2   110.91  3.000
 0GM  HB4   CB4  CG2   107.43  3.000
 0GM  HB4A  CB4  CA3   109.78  3.000
 0GM  HB4   CB4  CA3   107.37  3.000
 0GM  CG2   CB4  CA3   115.40  3.000
 0GM  H17   CG2  CD4   107.90  3.000
 0GM  H17   CG2  CD3   106.99  3.000
 0GM  CD4   CG2  CD3   110.84  3.000
 0GM  H17   CG2  CB4   109.89  3.000
 0GM  CD4   CG2  CB4   110.06  3.000
 0GM  CD3   CG2  CB4   111.05  3.000
 0GM  H13   CD3  HD3A  107.32  3.000
 0GM  H13   CD3  HD3   107.63  3.000
 0GM  HD3A  CD3  HD3   107.90  3.000
 0GM  H13   CD3  CG2   112.14  3.000
 0GM  HD3A  CD3  CG2   110.93  3.000
 0GM  HD3   CD3  CG2   110.72  3.000
 0GM  HD4B  CD4  HD4A  107.71  3.000
 0GM  HD4B  CD4  HD4   107.70  3.000
 0GM  HD4A  CD4  HD4   107.28  3.000
 0GM  HD4B  CD4  CG2   110.99  3.000
 0GM  HD4A  CD4  CG2   111.60  3.000
 0GM  HD4   CD4  CG2   111.36  3.000
 0GM  HN3   N3   CA4   116.58  3.000
 0GM  HN3   N3   C3    119.90  3.000
 0GM  CA4   N3   C3    123.53  3.000
 0GM  HA4A  CA4  HA4   106.83  3.000
 0GM  HA4A  CA4  CG3   110.19  3.000
 0GM  HA4   CA4  CG3   110.23  3.000
 0GM  HA4A  CA4  N3    110.91  3.000
 0GM  HA4   CA4  N3    109.10  3.000
 0GM  CG3   CA4  N3    109.54  3.000
 0GM  CD6   CG3  CD5   118.98  3.000
 0GM  CD6   CG3  CA4   121.21  3.000
 0GM  CD5   CG3  CA4   119.81  3.000
 0GM  HD5   CD5  CE1   119.69  3.000
 0GM  HD5   CD5  CG3   118.79  3.000
 0GM  CE1   CD5  CG3   121.52  3.000
 0GM  HD6   CD6  CE2   119.92  3.000
 0GM  HD6   CD6  CG3   120.02  3.000
 0GM  CE2   CD6  CG3   120.05  3.000
 0GM  CB5   CE1  CZ    120.54  3.000
 0GM  CB5   CE1  CD5   120.74  3.000
 0GM  CZ    CE1  CD5   118.72  3.000
 0GM  HE2   CE2  CZ    119.80  3.000
 0GM  HE2   CE2  CD6   119.81  3.000
 0GM  CZ    CE2  CD6   120.37  3.000
 0GM  HZ    CZ   CE2   119.78  3.000
 0GM  HZ    CZ   CE1   119.88  3.000
 0GM  CE2   CZ   CE1   120.33  3.000
 0GM  HB5A  CB5  HB5   106.70  3.000
 0GM  HB5A  CB5  N4    108.24  3.000
 0GM  HB5   CB5  N4    109.28  3.000
 0GM  HB5A  CB5  CE1   110.19  3.000
 0GM  HB5   CB5  CE1   109.78  3.000
 0GM  N4    CB5  CE1   112.47  3.000
 0GM  HN4   N4   CB5   117.03  3.000
 0GM  HN4   N4   CD    118.58  3.000
 0GM  CB5   N4   CD    124.16  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
 0GM  CONST_01  C5A  C11  C12  C1A   180.00   0.0  0
 0GM  CONST_02  C4A  C11  C12  C1A     0.00   0.0  0
 0GM  CONST_03  C7A  C8A  C12  C1A   180.00   0.0  0
 0GM  CONST_04  C4A  C3A  C2A  C1A     0.00   0.0  0
 0GM  CONST_05  C11  C12  C1A  C2A     0.00   0.0  0
 0GM  CONST_06  C8A  C12  C1A  C2A   180.00   0.0  0
 0GM  CONST_07  C11  C4A  C3A  C2A     0.00   0.0  0
 0GM  CONST_08  C12  C1A  C2A  C3A     0.00   0.0  0
 0GM  CONST_09  C12  C11  C4A  C3A     0.00   0.0  0
 0GM  CONST_10  C5A  C11  C4A  C3A   180.00   0.0  0
 0GM  CONST_11  C8A  C12  C11  C4A   180.00   0.0  0
 0GM  CONST_12  C6A  C5A  C11  C4A   180.00   0.0  0
 0GM  CONST_13  C7A  C8A  C12  C11     0.00   0.0  0
 0GM  CONST_14  C7A  C6A  C5A  C11     0.00   0.0  0
 0GM  CONST_15  C8A  C12  C11  C5A     0.00   0.0  0
 0GM  CONST_16  C8A  C7A  C6A  C5A     0.00   0.0  0
 0GM  CONST_17  C12  C11  C5A  C6A     0.00   0.0  0
 0GM  CONST_18  C12  C8A  C7A  C6A     0.00   0.0  0
 0GM  CONST_19  C5B  C13  C14  C1B   180.00   0.0  0
 0GM  CONST_20  C4B  C13  C14  C1B     0.00   0.0  0
 0GM  CONST_21  C7B  C8B  C14  C1B   180.00   0.0  0
 0GM  CONST_22  C4B  C3B  C2B  C1B     0.00   0.0  0
 0GM  CONST_23  C13  C14  C1B  C2B     0.00   0.0  0
 0GM  CONST_24  C8B  C14  C1B  C2B   180.00   0.0  0
 0GM  CONST_25  C13  C4B  C3B  C2B     0.00   0.0  0
 0GM  CONST_26  C14  C1B  C2B  C3B     0.00   0.0  0
 0GM  CONST_27  C5B  C13  C4B  C3B   180.00   0.0  0
 0GM  CONST_28  C14  C13  C4B  C3B     0.00   0.0  0
 0GM  CONST_29  C6B  C5B  C13  C4B   180.00   0.0  0
 0GM  CONST_30  C8B  C14  C13  C4B   180.00   0.0  0
 0GM  CONST_31  C7B  C6B  C5B  C13     0.00   0.0  0
 0GM  CONST_32  C7B  C8B  C14  C13     0.00   0.0  0
 0GM  CONST_33  C8B  C14  C13  C5B     0.00   0.0  0
 0GM  CONST_34  C8B  C7B  C6B  C5B     0.00   0.0  0
 0GM  CONST_35  C14  C13  C5B  C6B     0.00   0.0  0
 0GM  CONST_36  C14  C8B  C7B  C6B     0.00   0.0  0
 0GM  CONST_37  CZ   CE1  CD5  CG3     0.00   0.0  0
 0GM  CONST_38  CZ   CE2  CD6  CG3     0.00   0.0  0
 0GM  CONST_39  CE2  CD6  CG3  CD5     0.00   0.0  0
 0GM  CONST_40  CE2  CZ   CE1  CD5     0.00   0.0  0
 0GM  CONST_41  CE1  CD5  CG3  CD6     0.00   0.0  0
 0GM  CONST_42  CE1  CZ   CE2  CD6     0.00   0.0  0
 0GM  CONST_43  CA2  N1   C1   CA1   180.00   0.0  0
 0GM  CONST_44  CB5  N4   CD   CG    180.00   0.0  0
 0GM  CONST_45  CA3  N2   C2   CM    180.00   0.0  0
 0GM  CONST_46  CA4  N3   C3   CA3   180.00   0.0  0
 0GM  CONST_47  C11  C12  C1A  CB1   180.00   0.0  0
 0GM  CONST_48  C8A  C12  C1A  CB1     0.00   0.0  0
 0GM  CONST_49  C3A  C2A  C1A  CB1   180.00   0.0  0
 0GM  CONST_50  C13  C14  C1B  CB2   180.00   0.0  0
 0GM  CONST_51  C8B  C14  C1B  CB2     0.00   0.0  0
 0GM  CONST_52  C3B  C2B  C1B  CB2   180.00   0.0  0
 0GM  CONST_53  CA2  N1   C1   O1      0.00   0.0  0
 0GM  CONST_54  CB5  N4   CD   OE1     0.00   0.0  0
 0GM  CONST_55  CA3  N2   C2   O2      0.00   0.0  0
 0GM  CONST_56  CA4  N3   C3   O3      0.00   0.0  0
 0GM  CONST_57  H8A  C8A  C12  C1A     0.00   0.0  0
 0GM  CONST_58  H3A  C3A  C2A  C1A   180.00   0.0  0
 0GM  CONST_59  H4A  C4A  C3A  C2A   180.00   0.0  0
 0GM  CONST_60  H2A  C2A  C3A  C4A   180.00   0.0  0
 0GM  CONST_61  H5A  C5A  C11  C4A     0.00   0.0  0
 0GM  CONST_62  H6A  C6A  C5A  C11   180.00   0.0  0
 0GM  CONST_63  H7A  C7A  C6A  C5A   180.00   0.0  0
 0GM  CONST_64  H8B  C8B  C14  C1B     0.00   0.0  0
 0GM  CONST_65  H3B  C3B  C2B  C1B   180.00   0.0  0
 0GM  CONST_66  H4B  C4B  C3B  C2B   180.00   0.0  0
 0GM  CONST_67  H2B  C2B  C3B  C4B   180.00   0.0  0
 0GM  CONST_68  H5B  C5B  C13  C4B     0.00   0.0  0
 0GM  CONST_69  H6B  C6B  C5B  C13   180.00   0.0  0
 0GM  CONST_70  H7B  C7B  C6B  C5B   180.00   0.0  0
 0GM  CONST_71  HD5  CD5  CG3  CA4     0.00   0.0  0
 0GM  CONST_72  HD6  CD6  CG3  CA4     0.00   0.0  0
 0GM  CONST_73  HE2  CE2  CD6  CG3   180.00   0.0  0
 0GM  CONST_74  HZ   CZ   CE1  CD5   180.00   0.0  0
 0GM  CONST_75  HN1  N1   C1   CA1     0.00   0.0  0
 0GM  CONST_76  HN4  N4   CD   CG      0.00   0.0  0
 0GM  CONST_77  HN2  N2   C2   CM      0.00   0.0  0
 0GM  CONST_78  HN3  N3   C3   CA3     0.00   0.0  0
 0GM  CONST_79  CA1  N    C    O       0.00   0.0  0
 0GM  CONST_80  CA1  N    C    CA    180.00   0.0  0
 0GM  CONST_81  HN   N    C    O     180.00   0.0  0
 0GM  Var_01    CD   CG   CB   CA1  -167.43  30.0  1
 0GM  Var_02    N4   CD   CG   CB    147.69  30.0  1
 0GM  Var_03    CE1  CB5  N4   CD    102.61  30.0  1
 0GM  Var_04    N2   C2   CM   CH    -51.39  30.0  1
 0GM  Var_05    CG3  CA4  N3   C3   -167.23  30.0  1
 0GM  Var_06    CD5  CG3  CA4  N3     47.73  30.0  1
 0GM  Var_07    N4   CB5  CE1  CD5   -37.26  30.0  1
 0GM  Var_08    C12  C1A  CB1  CA     72.58  30.0  2
 0GM  Var_09    C14  C1B  CB2  CA     74.95  30.0  2
 0GM  Var_10    C1A  CB1  CA   C    -172.69  30.0  3
 0GM  Var_11    C1B  CB2  CA   C      69.02  30.0  3
 0GM  Var_12    CD1  CG1  CB3  CA2    59.50  30.0  3
 0GM  Var_13    CD3  CG2  CB4  CA3    77.64  30.0  3
 0GM  Var_14    CB1  CA   C    O     -56.57  30.0  3
 0GM  Var_15    HD1  CD1  CG1  CB3   179.69  30.0  3
 0GM  Var_16    HD2  CD2  CG1  CB3    58.34  30.0  3
 0GM  Var_17    HD3  CD3  CG2  CB4    63.09  30.0  3
 0GM  Var_18    HD4  CD4  CG2  CB4    61.25  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
 0GM  chir_01  CA1  N   CB   C1   negativ
 0GM  chir_02  CA2  N1  CH   CB3  positiv
 0GM  chir_03  CH   OH  CA2  CM   positiv
 0GM  chir_04  CA3  N2  CB4  C3   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
 0GM  plan-1  CA4  0.020
 0GM  plan-1  CG3  0.020
 0GM  plan-1  CD5  0.020
 0GM  plan-1  CD6  0.020
 0GM  plan-1  CE1  0.020
 0GM  plan-1  CE2  0.020
 0GM  plan-1  CZ   0.020
 0GM  plan-1  CB5  0.020
 0GM  plan-1  HD5  0.020
 0GM  plan-1  HD6  0.020
 0GM  plan-1  HE2  0.020
 0GM  plan-1  HZ   0.020
 0GM  plan-2  CB1  0.020
 0GM  plan-2  C1A  0.020
 0GM  plan-2  C2A  0.020
 0GM  plan-2  C3A  0.020
 0GM  plan-2  C4A  0.020
 0GM  plan-2  C11  0.020
 0GM  plan-2  C5A  0.020
 0GM  plan-2  C6A  0.020
 0GM  plan-2  C7A  0.020
 0GM  plan-2  C8A  0.020
 0GM  plan-2  C12  0.020
 0GM  plan-2  H2A  0.020
 0GM  plan-2  H3A  0.020
 0GM  plan-2  H4A  0.020
 0GM  plan-2  H5A  0.020
 0GM  plan-2  H6A  0.020
 0GM  plan-2  H7A  0.020
 0GM  plan-2  H8A  0.020
 0GM  plan-3  CB2  0.020
 0GM  plan-3  C1B  0.020
 0GM  plan-3  C2B  0.020
 0GM  plan-3  C3B  0.020
 0GM  plan-3  C4B  0.020
 0GM  plan-3  C13  0.020
 0GM  plan-3  C5B  0.020
 0GM  plan-3  C6B  0.020
 0GM  plan-3  C7B  0.020
 0GM  plan-3  C8B  0.020
 0GM  plan-3  C14  0.020
 0GM  plan-3  H2B  0.020
 0GM  plan-3  H3B  0.020
 0GM  plan-3  H4B  0.020
 0GM  plan-3  H5B  0.020
 0GM  plan-3  H6B  0.020
 0GM  plan-3  H7B  0.020
 0GM  plan-3  H8B  0.020
 0GM  plan-4  C    0.020
 0GM  plan-4  O    0.020
 0GM  plan-4  CA   0.020
 0GM  plan-4  N    0.020
 0GM  plan-4  CA1  0.020
 0GM  plan-4  HN   0.020
 0GM  plan-5  CA1  0.020
 0GM  plan-5  C1   0.020
 0GM  plan-5  O1   0.020
 0GM  plan-5  N1   0.020
 0GM  plan-5  CA2  0.020
 0GM  plan-5  HN1  0.020
 0GM  plan-6  CG   0.020
 0GM  plan-6  CD   0.020
 0GM  plan-6  OE1  0.020
 0GM  plan-6  CB5  0.020
 0GM  plan-6  N4   0.020
 0GM  plan-6  HN4  0.020
 0GM  plan-7  CM   0.020
 0GM  plan-7  C2   0.020
 0GM  plan-7  O2   0.020
 0GM  plan-7  N2   0.020
 0GM  plan-7  CA3  0.020
 0GM  plan-7  HN2  0.020
 0GM  plan-8  CA3  0.020
 0GM  plan-8  C3   0.020
 0GM  plan-8  O3   0.020
 0GM  plan-8  N3   0.020
 0GM  plan-8  CA4  0.020
 0GM  plan-8  HN3  0.020

