# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct  4 06:42:51 2022
#   Inital geometry file: a 258 line input string
#   Ligand name: methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
#
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
 HH0  HH0  "methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate"  peptide  112  52  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_HH0
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
 HH0  CA1   C  CH2   0  -0.543   5.0373  22.4516   1.7168
 HH0  CB1   C  CH1   0  -0.239   4.4465  22.0971   0.3466
 HH0  CZ2   C  CH3   0  -0.657   5.3766  21.1820  -0.4428
 HH0  CW1   C  CH3   0  -0.650   4.1495  23.3698  -0.4378
 HH0  C1    C  C     0   0.538   5.2444  21.2243   2.5728
 HH0  O1    O  O     0  -0.494   4.3076  20.5499   2.9817
 HH0  N1    N  NH1   0  -0.631   6.5241  20.8942   2.8228
 HH0  CA2   C  CH1   0  -0.181   6.8728  19.7326   3.5914
 HH0  C2    C  C     0   0.561   6.5217  19.9374   5.0665
 HH0  O2    O  O     0  -0.475   6.5051  21.0399   5.5850
 HH0  CB2   C  CH1   0  -0.278   8.3627  19.3726   3.4276
 HH0  CG1   C  CH3   0  -0.649   8.6822  19.0515   1.9701
 HH0  CG2   C  CH3   0  -0.671   9.3190  20.4277   3.9771
 HH0  N3    N  NH1   0  -0.640   6.2810  18.7892   5.7274
 HH0  CA3   C  CH1   0  -0.179   6.0266  18.7003   7.1493
 HH0  C3    C  C     0   0.569   7.0288  17.6852   7.6973
 HH0  O3    O  O     0  -0.475   6.9094  16.4922   7.4691
 HH0  CB3   C  CH1   0  -0.231   4.5841  18.3011   7.4772
 HH0  CO2   C  CH3   0  -0.657   3.5941  19.2862   6.8675
 HH0  CP1   C  CH3   0  -0.674   4.3962  18.2180   8.9893
 HH0  C5    C  C     0   0.529   8.1562  15.4094  13.0573
 HH0  N5    N  NH1   0  -0.635   8.0542  18.2157   8.3859
 HH0  O5    O  O     0  -0.474   8.3008  14.3090  12.5529
 HH0  P5    P  P     0   1.406   9.1593  17.4788  10.6802
 HH0  CZ    C  CR16  0  -0.265   4.6063  15.6141  16.3849
 HH0  O11   O  O     0  -0.695   9.2150  18.8357  11.2750
 HH0  O21   O  OH1   0  -0.737  10.3139  16.4730  11.1707
 HH0  CA4   C  CH1   0  -0.378   9.1876  17.4562   8.8571
 HH0  CA5   C  CH1   0  -0.053   7.3787  16.5121  12.3408
 HH0  OA5   O  O2    0  -0.593   7.8324  16.6254  10.9943
 HH0  CB4   C  CH2   0  -0.430  10.5095  18.0269   8.3350
 HH0  CB5   C  CH2   0  -0.548   5.8953  16.1427  12.3184
 HH0  CE2   C  CR16  0  -0.236   4.9227  14.5093  15.6059
 HH0  CG4   C  CH1   0  -0.243  10.6027  18.1095   6.8098
 HH0  CG5   C  CR6   0   0.093   5.3841  15.9493  13.7201
 HH0  CJ2   C  CR16  0  -0.290   5.3061  14.6775  14.2822
 HH0  CN1   C  CH3   0  -0.653  11.9187  18.7769   6.4235
 HH0  CM2   C  CH3   0  -0.663  10.4734  16.7453   6.1412
 HH0  CU1   C  CR16  0  -0.300   5.0556  17.0503  14.5074
 HH0  CV1   C  CR16  0  -0.239   4.6687  16.8862  15.8301
 HH0  N6    N  NH1   0  -0.617   8.5797  15.7493  14.2802
 HH0  CA6   C  CH1   0  -0.213   9.1137  14.8061  15.2329
 HH0  C6    C  C     0   0.579   8.4588  15.0889  16.5785
 HH0  O6    O  O     0  -0.485   8.3118  16.2326  16.9838
 HH0  CB6   C  CH3   0  -0.644  10.6314  14.9161  15.3640
 HH0  N7    N  NH1   0  -0.632   8.0947  14.0147  17.2886
 HH0  CA7   C  CH1   0  -0.193   7.5472  14.1492  18.6120
 HH0  C7    C  C     0   0.595   8.6026  14.7026  19.5598
 HH0  O7    O  O     0  -0.436   9.7888  14.5815  19.4047
 HH0  CB7   C  CH3   0  -0.689   7.0520  12.7973  19.1164
 HH0  O77   O  O2    0  -0.449   8.0404  15.2945  20.6005
 HH0  C99   C  CH3   0  -0.423   8.9081  15.8067  21.6132
 HH0  HA1   H  HCH2  0   0.263   4.3536  23.1202   2.2464
 HH0  HA1A  H  HCH2  0   0.241   5.9745  22.9971   1.5748
 HH0  HB1   H  HCH1  0   0.227   3.5011  21.5716   0.5137
 HH0  HZ2   H  HCH3  0   0.231   4.9511  20.9472  -1.4194
 HH0  HZ2A  H  HCH3  0   0.217   6.3440  21.6622  -0.6093
 HH0  HZ2B  H  HCH3  0   0.230   5.5605  20.2348   0.0670
 HH0  HW1   H  HCH3  0   0.229   3.6901  23.1370  -1.3995
 HH0  HW1A  H  HCH3  0   0.227   3.4680  24.0264   0.1056
 HH0  HW1B  H  HCH3  0   0.216   5.0660  23.9302  -0.6357
 HH0  HN1   H  HNH1  0   0.403   7.2535  21.5160   2.5148
 HH0  HA2   H  HCH1  0   0.275   6.2947  18.8819   3.2149
 HH0  HB2   H  HCH1  0   0.256   8.5111  18.4554   4.0063
 HH0  HG1   H  HCH3  0   0.237   9.7004  18.6706   1.8845
 HH0  HG1A  H  HCH3  0   0.232   8.0078  18.2930   1.5696
 HH0  HG1B  H  HCH3  0   0.223   8.6105  19.9345   1.3328
 HH0  HG2   H  HCH3  0   0.241  10.3480  20.0952   3.8365
 HH0  HG2A  H  HCH3  0   0.227   9.2237  21.3876   3.4646
 HH0  HG2B  H  HCH3  0   0.240   9.1794  20.6041   5.0430
 HH0  HN3   H  HNH1  0   0.404   6.2450  17.9299   5.1983
 HH0  HA3   H  HCH1  0   0.271   6.2163  19.6893   7.5727
 HH0  HB3   H  HCH1  0   0.230   4.3998  17.3120   7.0456
 HH0  HO2   H  HCH3  0   0.234   2.5721  18.9849   7.1003
 HH0  HO2A  H  HCH3  0   0.217   3.7416  20.2919   7.2674
 HH0  HO2B  H  HCH3  0   0.230   3.6802  19.3398   5.7824
 HH0  HP1   H  HCH3  0   0.238   3.3672  17.9536   9.2334
 HH0  HP1A  H  HCH3  0   0.240   5.0398  17.4671   9.4497
 HH0  HP1B  H  HCH3  0   0.222   4.6136  19.1786   9.4617
 HH0  HN5   H  HNH1  0   0.411   8.0901  19.2173   8.5031
 HH0  HO21  H  HOH1  0   0.495  11.1268  16.9114  11.4572
 HH0  HA4   H  HCH1  0   0.309   9.0665  16.4226   8.5281
 HH0  HA5   H  HCH1  0   0.268   7.4973  17.4722  12.8552
 HH0  HB4   H  HCH2  0   0.245  10.6595  19.0273   8.7531
 HH0  HB4A  H  HCH2  0   0.245  11.3303  17.4074   8.7092
 HH0  HB5   H  HCH2  0   0.280   5.3497  16.9441  11.8158
 HH0  HB5A  H  HCH2  0   0.266   5.7633  15.2317  11.7312
 HH0  HE2   H  HCR6  0   0.254   4.8745  13.5144  16.0298
 HH0  HG4   H  HCH1  0   0.232   9.7883  18.7466   6.4494
 HH0  HJ2   H  HCR6  0   0.252   5.5572  13.8106  13.6825
 HH0  HN1A  H  HCH3  0   0.231  11.9966  18.8914   5.3412
 HH0  HN1B  H  HCH3  0   0.225  12.0113  19.7691   6.8684
 HH0  HN1C  H  HCH3  0   0.217  12.7726  18.1819   6.7562
 HH0  HM2   H  HCH3  0   0.231  10.6012  16.8347   5.0612
 HH0  HM2A  H  HCH3  0   0.218  11.2358  16.0553   6.5109
 HH0  HM2B  H  HCH3  0   0.229   9.4985  16.2889   6.3134
 HH0  HU1   H  HCR6  0   0.251   5.1069  18.0465  14.0825
 HH0  HV1   H  HCR6  0   0.254   4.4182  17.7524  16.4290
 HH0  HN6   H  HNH1  0   0.403   8.4283  16.6904  14.6124
 HH0  HA6   H  HCH1  0   0.278   8.8558  13.8033  14.8893
 HH0  HB6   H  HCH3  0   0.250  11.1035  14.7000  14.4063
 HH0  HB6A  H  HCH3  0   0.236  10.9244  15.9186  15.6752
 HH0  HB6B  H  HCH3  0   0.241  11.0092  14.2043  16.0982
 HH0  HN7   H  HNH1  0   0.412   8.2591  13.0906  16.9207
 HH0  HA7   H  HCH1  0   0.284   6.7026  14.8429  18.5880
 HH0  HB7   H  HCH3  0   0.262   6.2845  12.4112  18.4460
 HH0  HB7A  H  HCH3  0   0.246   7.8641  12.0711  19.1684
 HH0  HB7B  H  HCH3  0   0.260   6.6139  12.8936  20.1076
 HH0  H99   H  HCH3  0   0.252   8.2611  16.2379  22.3713
 HH0  H99A  H  HCH3  0   0.240   9.5107  15.0156  22.0587
 HH0  H99B  H  HCH3  0   0.240   9.5655  16.5798  21.2166
 HH0  HZ    H  HCR6  0   0.253   4.3105  15.4842  17.4181

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
 HH0  CA1  C1    single    1.511  0.020  1.511
 HH0  C1   N1    single    1.345  0.020  1.345
 HH0  C1   O1    double    1.225  0.020  1.225
 HH0  N1   CA2   single    1.436  0.020  1.436
 HH0  N1   HN1   single    0.860  0.020  1.020
 HH0  CA2  C2    single    1.530  0.020  1.530
 HH0  C2   O2    double    1.218  0.020  1.218
 HH0  C2   N3    single    1.347  0.020  1.347
 HH0  CA3  C3    single    1.528  0.020  1.528
 HH0  C3   N5    single    1.344  0.020  1.344
 HH0  C3   O3    double    1.220  0.020  1.220
 HH0  N3   CA3   single    1.447  0.020  1.447
 HH0  N3   HN3   single    0.860  0.020  1.020
 HH0  O5   C5    double    1.219  0.020  1.219
 HH0  CA5  C5    single    1.528  0.020  1.528
 HH0  C5   N6    single    1.338  0.020  1.338
 HH0  N5   CA4   single    1.443  0.020  1.443
 HH0  N5   HN5   single    0.860  0.020  1.020
 HH0  CA4  P5    single    1.823  0.020  1.823
 HH0  O11  P5    double    1.483  0.020  1.483
 HH0  P5   OA5   single    1.609  0.020  1.609
 HH0  P5   O21   single    1.608  0.020  1.608
 HH0  CA6  C6    single    1.523  0.020  1.523
 HH0  N7   C6    single    1.338  0.020  1.338
 HH0  C6   O6    double    1.222  0.020  1.222
 HH0  N6   CA6   single    1.443  0.020  1.443
 HH0  N6   HN6   single    0.860  0.020  1.020
 HH0  CA7  C7    single    1.523  0.020  1.523
 HH0  C7   O7    double    1.202  0.020  1.202
 HH0  C7   O77   single    1.323  0.020  1.323
 HH0  N7   CA7   single    1.438  0.020  1.438
 HH0  N7   HN7   single    0.860  0.020  1.020
 HH0  CE2  CZ    aromatic  1.388  0.020  1.388
 HH0  CV1  CZ    aromatic  1.389  0.020  1.389
 HH0  CZ   HZ    single    0.930  0.020  1.080
 HH0  O21  HO21  single    0.850  0.020  0.980
 HH0  O77  C99   single    1.429  0.020  1.429
 HH0  C99  H99   single    0.970  0.020  1.090
 HH0  C99  H99A  single    0.970  0.020  1.090
 HH0  C99  H99B  single    0.970  0.020  1.090
 HH0  CB1  CA1   single    1.534  0.020  1.534
 HH0  CA1  HA1   single    0.970  0.020  1.090
 HH0  CA1  HA1A  single    0.970  0.020  1.090
 HH0  CB2  CA2   single    1.541  0.020  1.541
 HH0  CA2  HA2   single    0.970  0.020  1.090
 HH0  CA3  CB3   single    1.532  0.020  1.532
 HH0  CA3  HA3   single    0.970  0.020  1.090
 HH0  CB4  CA4   single    1.532  0.020  1.532
 HH0  CA4  HA4   single    0.970  0.020  1.090
 HH0  OA5  CA5   single    1.425  0.020  1.425
 HH0  CA5  CB5   single    1.529  0.020  1.529
 HH0  CA5  HA5   single    0.970  0.020  1.090
 HH0  CA6  CB6   single    1.527  0.020  1.527
 HH0  CA6  HA6   single    0.970  0.020  1.090
 HH0  CB7  CA7   single    1.526  0.020  1.526
 HH0  CA7  HA7   single    0.970  0.020  1.090
 HH0  CZ2  CB1   single    1.525  0.020  1.525
 HH0  CW1  CB1   single    1.524  0.020  1.524
 HH0  CB1  HB1   single    0.970  0.020  1.090
 HH0  CG1  CB2   single    1.526  0.020  1.526
 HH0  CB2  CG2   single    1.526  0.020  1.526
 HH0  CB2  HB2   single    0.970  0.020  1.090
 HH0  CO2  CB3   single    1.524  0.020  1.524
 HH0  CB3  CP1   single    1.526  0.020  1.526
 HH0  CB3  HB3   single    0.970  0.020  1.090
 HH0  CG4  CB4   single    1.530  0.020  1.530
 HH0  CB4  HB4   single    0.970  0.020  1.090
 HH0  CB4  HB4A  single    0.970  0.020  1.090
 HH0  CB5  CG5   single    1.504  0.020  1.504
 HH0  CB5  HB5   single    0.970  0.020  1.090
 HH0  CB5  HB5A  single    0.970  0.020  1.090
 HH0  CB6  HB6   single    0.970  0.020  1.090
 HH0  CB6  HB6A  single    0.970  0.020  1.090
 HH0  CB6  HB6B  single    0.970  0.020  1.090
 HH0  CB7  HB7   single    0.970  0.020  1.090
 HH0  CB7  HB7A  single    0.970  0.020  1.090
 HH0  CB7  HB7B  single    0.970  0.020  1.090
 HH0  CJ2  CE2   aromatic  1.388  0.020  1.388
 HH0  CE2  HE2   single    0.930  0.020  1.080
 HH0  CG1  HG1   single    0.970  0.020  1.090
 HH0  CG1  HG1A  single    0.970  0.020  1.090
 HH0  CG1  HG1B  single    0.970  0.020  1.090
 HH0  CG2  HG2   single    0.970  0.020  1.090
 HH0  CG2  HG2A  single    0.970  0.020  1.090
 HH0  CG2  HG2B  single    0.970  0.020  1.090
 HH0  CN1  CG4   single    1.525  0.020  1.525
 HH0  CM2  CG4   single    1.525  0.020  1.525
 HH0  CG4  HG4   single    0.970  0.020  1.090
 HH0  CG5  CJ2   aromatic  1.393  0.020  1.393
 HH0  CG5  CU1   aromatic  1.393  0.020  1.393
 HH0  CJ2  HJ2   single    0.930  0.020  1.080
 HH0  CM2  HM2   single    0.970  0.020  1.090
 HH0  CM2  HM2A  single    0.970  0.020  1.090
 HH0  CM2  HM2B  single    0.970  0.020  1.090
 HH0  CN1  HN1A  single    0.970  0.020  1.090
 HH0  CN1  HN1B  single    0.970  0.020  1.090
 HH0  CN1  HN1C  single    0.970  0.020  1.090
 HH0  CO2  HO2   single    0.970  0.020  1.090
 HH0  CO2  HO2A  single    0.970  0.020  1.090
 HH0  CO2  HO2B  single    0.970  0.020  1.090
 HH0  CP1  HP1   single    0.970  0.020  1.090
 HH0  CP1  HP1A  single    0.970  0.020  1.090
 HH0  CP1  HP1B  single    0.970  0.020  1.090
 HH0  CU1  CV1   aromatic  1.388  0.020  1.388
 HH0  CU1  HU1   single    0.930  0.020  1.080
 HH0  CV1  HV1   single    0.930  0.020  1.080
 HH0  CW1  HW1   single    0.970  0.020  1.090
 HH0  CW1  HW1A  single    0.970  0.020  1.090
 HH0  CW1  HW1B  single    0.970  0.020  1.090
 HH0  CZ2  HZ2   single    0.970  0.020  1.090
 HH0  CZ2  HZ2A  single    0.970  0.020  1.090
 HH0  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
 HH0  HA1A  CA1  HA1   107.09  3.000
 HH0  HA1A  CA1  C1    111.18  3.000
 HH0  HA1   CA1  C1    107.94  3.000
 HH0  HA1A  CA1  CB1   109.24  3.000
 HH0  HA1   CA1  CB1   109.47  3.000
 HH0  C1    CA1  CB1   111.79  3.000
 HH0  HB1   CB1  CW1   108.13  3.000
 HH0  HB1   CB1  CZ2   108.53  3.000
 HH0  CW1   CB1  CZ2   110.70  3.000
 HH0  HB1   CB1  CA1   107.90  3.000
 HH0  CW1   CB1  CA1   109.99  3.000
 HH0  CZ2   CB1  CA1   111.48  3.000
 HH0  HZ2B  CZ2  HZ2A  107.66  3.000
 HH0  HZ2B  CZ2  HZ2   107.29  3.000
 HH0  HZ2A  CZ2  HZ2   107.67  3.000
 HH0  HZ2B  CZ2  CB1   112.44  3.000
 HH0  HZ2A  CZ2  CB1   110.80  3.000
 HH0  HZ2   CZ2  CB1   110.77  3.000
 HH0  HW1B  CW1  HW1A  107.79  3.000
 HH0  HW1B  CW1  HW1   107.65  3.000
 HH0  HW1A  CW1  HW1   107.72  3.000
 HH0  HW1B  CW1  CB1   110.99  3.000
 HH0  HW1A  CW1  CB1   111.58  3.000
 HH0  HW1   CW1  CB1   110.95  3.000
 HH0  N1    C1   O1    122.05  3.000
 HH0  O1    C1   CA1   122.12  3.000
 HH0  N1    C1   CA1   115.80  3.000
 HH0  HN1   N1   CA2   119.17  3.000
 HH0  HN1   N1   C1    118.74  3.000
 HH0  CA2   N1   C1    121.95  3.000
 HH0  HA2   CA2  CB2   106.99  3.000
 HH0  HA2   CA2  C2    108.31  3.000
 HH0  CB2   CA2  C2    110.82  3.000
 HH0  HA2   CA2  N1    108.43  3.000
 HH0  CB2   CA2  N1    111.52  3.000
 HH0  C2    CA2  N1    110.61  3.000
 HH0  N3    C2   O2    124.07  3.000
 HH0  N3    C2   CA2   113.58  3.000
 HH0  O2    C2   CA2   122.31  3.000
 HH0  HB2   CB2  CG2   107.70  3.000
 HH0  HB2   CB2  CG1   107.47  3.000
 HH0  CG2   CB2  CG1   110.98  3.000
 HH0  HB2   CB2  CA2   105.70  3.000
 HH0  CG2   CB2  CA2   113.94  3.000
 HH0  CG1   CB2  CA2   110.66  3.000
 HH0  HG1B  CG1  HG1A  107.91  3.000
 HH0  HG1B  CG1  HG1   107.34  3.000
 HH0  HG1A  CG1  HG1   107.79  3.000
 HH0  HG1B  CG1  CB2   111.94  3.000
 HH0  HG1A  CG1  CB2   111.55  3.000
 HH0  HG1   CG1  CB2   110.11  3.000
 HH0  HG2B  CG2  HG2A  107.79  3.000
 HH0  HG2B  CG2  HG2   107.24  3.000
 HH0  HG2A  CG2  HG2   106.85  3.000
 HH0  HG2B  CG2  CB2   112.58  3.000
 HH0  HG2A  CG2  CB2   112.58  3.000
 HH0  HG2   CG2  CB2   109.51  3.000
 HH0  HN3   N3   CA3   117.14  3.000
 HH0  HN3   N3   C2    118.35  3.000
 HH0  CA3   N3   C2    124.48  3.000
 HH0  HA3   CA3  CB3   108.45  3.000
 HH0  HA3   CA3  C3    110.40  3.000
 HH0  CB3   CA3  C3    111.57  3.000
 HH0  HA3   CA3  N3    107.13  3.000
 HH0  CB3   CA3  N3    113.06  3.000
 HH0  C3    CA3  N3    106.13  3.000
 HH0  N5    C3   O3    123.79  3.000
 HH0  O3    C3   CA3   121.21  3.000
 HH0  N5    C3   CA3   114.95  3.000
 HH0  HB3   CB3  CP1   108.71  3.000
 HH0  HB3   CB3  CO2   108.48  3.000
 HH0  CP1   CB3  CO2   110.59  3.000
 HH0  HB3   CB3  CA3   108.03  3.000
 HH0  CP1   CB3  CA3   110.01  3.000
 HH0  CO2   CB3  CA3   110.95  3.000
 HH0  HO2B  CO2  HO2A  107.97  3.000
 HH0  HO2B  CO2  HO2   107.47  3.000
 HH0  HO2A  CO2  HO2   107.62  3.000
 HH0  HO2B  CO2  CB3   112.26  3.000
 HH0  HO2A  CO2  CB3   111.16  3.000
 HH0  HO2   CO2  CB3   110.17  3.000
 HH0  HP1B  CP1  HP1A  107.78  3.000
 HH0  HP1B  CP1  HP1   107.71  3.000
 HH0  HP1A  CP1  HP1   107.19  3.000
 HH0  HP1B  CP1  CB3   110.87  3.000
 HH0  HP1A  CP1  CB3   112.52  3.000
 HH0  HP1   CP1  CB3   110.57  3.000
 HH0  N6    C5   CA5   113.98  3.000
 HH0  N6    C5   O5    124.74  3.000
 HH0  CA5   C5   O5    121.19  3.000
 HH0  HN5   N5   CA4   117.16  3.000
 HH0  HN5   N5   C3    118.58  3.000
 HH0  CA4   N5   C3    123.95  3.000
 HH0  OA5   P5   CA4   101.62  3.000
 HH0  OA5   P5   O21   101.59  3.000
 HH0  CA4   P5   O21   106.63  3.000
 HH0  O21   P5   O11   115.03  3.000
 HH0  OA5   P5   O11   115.99  3.000
 HH0  CA4   P5   O11   114.32  3.000
 HH0  HZ    CZ   CV1   120.21  3.000
 HH0  HZ    CZ   CE2   120.16  3.000
 HH0  CV1   CZ   CE2   119.63  3.000
 HH0  HO21  O21  P5    114.24  3.000
 HH0  HA4   CA4  CB4   110.24  3.000
 HH0  HA4   CA4  P5    108.14  3.000
 HH0  CB4   CA4  P5    110.47  3.000
 HH0  HA4   CA4  N5    108.23  3.000
 HH0  CB4   CA4  N5    111.74  3.000
 HH0  P5    CA4  N5    107.91  3.000
 HH0  HA5   CA5  CB5   108.88  3.000
 HH0  HA5   CA5  OA5   109.84  3.000
 HH0  CB5   CA5  OA5   108.31  3.000
 HH0  HA5   CA5  C5    110.93  3.000
 HH0  CB5   CA5  C5    109.04  3.000
 HH0  OA5   CA5  C5    109.78  3.000
 HH0  CA5   OA5  P5    119.29  3.000
 HH0  HB4A  CB4  HB4   106.50  3.000
 HH0  HB4A  CB4  CG4   109.01  3.000
 HH0  HB4   CB4  CG4   108.85  3.000
 HH0  HB4A  CB4  CA4   108.65  3.000
 HH0  HB4   CB4  CA4   109.18  3.000
 HH0  CG4   CB4  CA4   114.36  3.000
 HH0  HB5A  CB5  HB5   107.73  3.000
 HH0  HB5A  CB5  CG5   110.65  3.000
 HH0  HB5   CB5  CG5   110.70  3.000
 HH0  HB5A  CB5  CA5   109.07  3.000
 HH0  HB5   CB5  CA5   108.31  3.000
 HH0  CG5   CB5  CA5   110.31  3.000
 HH0  HE2   CE2  CJ2   119.80  3.000
 HH0  HE2   CE2  CZ    120.10  3.000
 HH0  CJ2   CE2  CZ    120.10  3.000
 HH0  HG4   CG4  CM2   108.26  3.000
 HH0  HG4   CG4  CN1   107.69  3.000
 HH0  CM2   CG4  CN1   110.71  3.000
 HH0  HG4   CG4  CB4   108.31  3.000
 HH0  CM2   CG4  CB4   112.55  3.000
 HH0  CN1   CG4  CB4   109.18  3.000
 HH0  CU1   CG5  CJ2   118.72  3.000
 HH0  CU1   CG5  CB5   120.34  3.000
 HH0  CJ2   CG5  CB5   120.83  3.000
 HH0  HJ2   CJ2  CG5   119.62  3.000
 HH0  HJ2   CJ2  CE2   119.65  3.000
 HH0  CG5   CJ2  CE2   120.73  3.000
 HH0  HN1C  CN1  HN1B  107.74  3.000
 HH0  HN1C  CN1  HN1A  107.66  3.000
 HH0  HN1B  CN1  HN1A  107.63  3.000
 HH0  HN1C  CN1  CG4   111.03  3.000
 HH0  HN1B  CN1  CG4   111.58  3.000
 HH0  HN1A  CN1  CG4   111.02  3.000
 HH0  HM2B  CM2  HM2A  107.84  3.000
 HH0  HM2B  CM2  HM2   107.18  3.000
 HH0  HM2A  CM2  HM2   107.75  3.000
 HH0  HM2B  CM2  CG4   112.41  3.000
 HH0  HM2A  CM2  CG4   110.94  3.000
 HH0  HM2   CM2  CG4   110.53  3.000
 HH0  HU1   CU1  CV1   119.69  3.000
 HH0  HU1   CU1  CG5   119.58  3.000
 HH0  CV1   CU1  CG5   120.73  3.000
 HH0  HV1   CV1  CU1   119.81  3.000
 HH0  HV1   CV1  CZ    120.10  3.000
 HH0  CU1   CV1  CZ    120.09  3.000
 HH0  HN6   N6   CA6   116.59  3.000
 HH0  HN6   N6   C5    119.35  3.000
 HH0  CA6   N6   C5    123.68  3.000
 HH0  HA6   CA6  CB6   109.16  3.000
 HH0  HA6   CA6  C6    110.32  3.000
 HH0  CB6   CA6  C6    109.76  3.000
 HH0  HA6   CA6  N6    107.78  3.000
 HH0  CB6   CA6  N6    112.17  3.000
 HH0  C6    CA6  N6    107.63  3.000
 HH0  N7    C6   O6    122.85  3.000
 HH0  O6    C6   CA6   121.23  3.000
 HH0  N7    C6   CA6   115.90  3.000
 HH0  HB6B  CB6  HB6A  108.37  3.000
 HH0  HB6B  CB6  HB6   108.20  3.000
 HH0  HB6A  CB6  HB6   108.48  3.000
 HH0  HB6B  CB6  CA6   110.80  3.000
 HH0  HB6A  CB6  CA6   110.98  3.000
 HH0  HB6   CB6  CA6   109.93  3.000
 HH0  HN7   N7   CA7   118.92  3.000
 HH0  HN7   N7   C6    119.85  3.000
 HH0  CA7   N7   C6    121.11  3.000
 HH0  HA7   CA7  CB7   108.59  3.000
 HH0  HA7   CA7  C7    108.57  3.000
 HH0  CB7   CA7  C7    109.96  3.000
 HH0  HA7   CA7  N7    109.46  3.000
 HH0  CB7   CA7  N7    110.17  3.000
 HH0  C7    CA7  N7    110.05  3.000
 HH0  O77   C7   O7    124.46  3.000
 HH0  O77   C7   CA7   110.97  3.000
 HH0  O7    C7   CA7   124.53  3.000
 HH0  HB7B  CB7  HB7A  108.38  3.000
 HH0  HB7B  CB7  HB7   107.95  3.000
 HH0  HB7A  CB7  HB7   108.53  3.000
 HH0  HB7B  CB7  CA7   110.70  3.000
 HH0  HB7A  CB7  CA7   111.35  3.000
 HH0  HB7   CB7  CA7   109.83  3.000
 HH0  C99   O77  C7    117.39  3.000
 HH0  H99B  C99  H99A  109.28  3.000
 HH0  H99B  C99  H99   109.39  3.000
 HH0  H99A  C99  H99   109.41  3.000
 HH0  H99B  C99  O77   111.27  3.000
 HH0  H99A  C99  O77   111.43  3.000
 HH0  H99   C99  O77   105.99  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
 HH0  CONST_01  CG5   CJ2  CE2  CZ      0.00   0.0  0
 HH0  CONST_02  CG5   CU1  CV1  CZ      0.00   0.0  0
 HH0  CONST_03  CU1   CV1  CZ   CE2     0.00   0.0  0
 HH0  CONST_04  CU1   CG5  CJ2  CE2     0.00   0.0  0
 HH0  CONST_05  CV1   CZ   CE2  CJ2     0.00   0.0  0
 HH0  CONST_06  CV1   CU1  CG5  CJ2     0.00   0.0  0
 HH0  CONST_07  CE2   CJ2  CG5  CB5   180.00   0.0  0
 HH0  CONST_08  CV1   CU1  CG5  CB5   180.00   0.0  0
 HH0  CONST_09  HJ2   CJ2  CE2  CZ    180.00   0.0  0
 HH0  CONST_10  HU1   CU1  CV1  CZ    180.00   0.0  0
 HH0  CONST_11  HV1   CV1  CZ   CE2   180.00   0.0  0
 HH0  CONST_12  HE2   CE2  CJ2  CG5   180.00   0.0  0
 HH0  CONST_13  HV1   CV1  CU1  CG5   180.00   0.0  0
 HH0  CONST_14  HZ    CZ   CE2  CJ2   180.00   0.0  0
 HH0  CONST_15  HU1   CU1  CG5  CJ2   180.00   0.0  0
 HH0  CONST_16  HJ2   CJ2  CG5  CU1   180.00   0.0  0
 HH0  CONST_17  HZ    CZ   CV1  CU1   180.00   0.0  0
 HH0  CONST_18  HE2   CE2  CZ   CV1   180.00   0.0  0
 HH0  CONST_19  CA2   N1   C1   CA1   180.00   0.0  0
 HH0  CONST_20  CA2   N1   C1   O1      0.00   0.0  0
 HH0  CONST_21  CA3   N3   C2   CA2   180.00   0.0  0
 HH0  CONST_22  CA3   N3   C2   O2      0.00   0.0  0
 HH0  CONST_23  CA4   N5   C3   CA3   180.00   0.0  0
 HH0  CONST_24  CA4   N5   C3   O3      0.00   0.0  0
 HH0  CONST_25  CA6   N6   C5   O5      0.00   0.0  0
 HH0  CONST_26  CA6   N6   C5   CA5   180.00   0.0  0
 HH0  CONST_27  CA7   N7   C6   CA6   180.00   0.0  0
 HH0  CONST_28  CA7   N7   C6   O6      0.00   0.0  0
 HH0  CONST_29  HN1   N1   C1   CA1     0.00   0.0  0
 HH0  CONST_30  HN1   N1   C1   O1    180.00   0.0  0
 HH0  CONST_31  HN3   N3   C2   CA2     0.00   0.0  0
 HH0  CONST_32  HN3   N3   C2   O2    180.00   0.0  0
 HH0  CONST_33  HN5   N5   C3   CA3     0.00   0.0  0
 HH0  CONST_34  HN5   N5   C3   O3    180.00   0.0  0
 HH0  CONST_35  HN6   N6   C5   O5    180.00   0.0  0
 HH0  CONST_36  HN6   N6   C5   CA5     0.00   0.0  0
 HH0  CONST_37  HN7   N7   C6   CA6     0.00   0.0  0
 HH0  CONST_38  HN7   N7   C6   O6    180.00   0.0  0
 HH0  Var_01    CJ2   CG5  CB5  CA5   -96.50  30.0  2
 HH0  Var_02    CU1   CG5  CB5  CA5    79.63  30.0  2
 HH0  Var_03    HB5   CB5  CG5  CJ2   143.63  30.0  2
 HH0  Var_04    HB5A  CB5  CG5  CJ2    24.28  30.0  2
 HH0  Var_05    HB5   CB5  CG5  CU1   -40.24  30.0  2
 HH0  Var_06    HB5A  CB5  CG5  CU1  -159.59  30.0  2
 HH0  Var_07    N1    C1   CA1  CB1   112.08  30.0  3
 HH0  Var_08    O1    C1   CA1  CB1   -65.90  30.0  3
 HH0  Var_09    C1    CA1  CB1  CZ2   -61.39  30.0  3
 HH0  Var_10    C1    CA1  CB1  CW1   175.43  30.0  3
 HH0  Var_11    CA5   OA5  P5   O11   -49.55  30.0  3
 HH0  Var_12    CA5   OA5  P5   O21    75.94  30.0  3
 HH0  Var_13    CA5   OA5  P5   CA4  -174.16  30.0  3
 HH0  Var_14    CN1   CG4  CB4  CA4   176.22  30.0  1
 HH0  Var_15    CM2   CG4  CB4  CA4   -60.42  30.0  1
 HH0  Var_16    C99   O77  C7   CA7   176.99  30.0  3
 HH0  Var_17    C99   O77  C7   O7     -0.85  30.0  3
 HH0  Var_18    HZ2   CZ2  CB1  CA1  -179.30  30.0  3
 HH0  Var_19    HZ2A  CZ2  CB1  CA1   -59.88  30.0  3
 HH0  Var_20    HZ2B  CZ2  CB1  CA1    60.66  30.0  3
 HH0  Var_21    HW1   CW1  CB1  CA1  -177.66  30.0  3
 HH0  Var_22    HW1A  CW1  CB1  CA1   -57.53  30.0  3
 HH0  Var_23    HW1B  CW1  CB1  CA1    62.70  30.0  3
 HH0  Var_24    HA1   CA1  CB1  CZ2   179.06  30.0  3
 HH0  Var_25    HA1A  CA1  CB1  CZ2    62.09  30.0  3
 HH0  Var_26    HW1   CW1  CB1  CZ2    58.70  30.0  3
 HH0  Var_27    HW1A  CW1  CB1  CZ2   178.83  30.0  3
 HH0  Var_28    HW1B  CW1  CB1  CZ2   -60.94  30.0  3
 HH0  Var_29    HA1   CA1  CB1  CW1    55.87  30.0  3
 HH0  Var_30    HA1A  CA1  CB1  CW1   -61.10  30.0  3
 HH0  Var_31    HZ2   CZ2  CB1  CW1   -56.53  30.0  3
 HH0  Var_32    HZ2A  CZ2  CB1  CW1    62.90  30.0  3
 HH0  Var_33    HZ2B  CZ2  CB1  CW1  -176.56  30.0  3
 HH0  Var_34    HB1   CB1  CA1  C1     57.69  30.0  2
 HH0  Var_35    HA1   CA1  C1   O1     54.55  30.0  1
 HH0  Var_36    HA1A  CA1  C1   O1    171.73  30.0  1
 HH0  Var_37    HA1   CA1  C1   N1   -127.47  30.0  1
 HH0  Var_38    HA1A  CA1  C1   N1    -10.29  30.0  1
 HH0  Var_39    HG1   CG1  CB2  CA2  -172.47  30.0  3
 HH0  Var_40    HG1A  CG1  CB2  CA2   -52.83  30.0  3
 HH0  Var_41    HG1B  CG1  CB2  CA2    68.20  30.0  3
 HH0  Var_42    HG2   CG2  CB2  CA2   179.24  30.0  3
 HH0  Var_43    HG2A  CG2  CB2  CA2   -62.05  30.0  3
 HH0  Var_44    HG2B  CG2  CB2  CA2    60.05  30.0  3
 HH0  Var_45    HG2   CG2  CB2  CG1   -55.04  30.0  3
 HH0  Var_46    HG2A  CG2  CB2  CG1    63.67  30.0  3
 HH0  Var_47    HG2B  CG2  CB2  CG1  -174.23  30.0  3
 HH0  Var_48    HG1   CG1  CB2  CG2    60.00  30.0  3
 HH0  Var_49    HG1A  CG1  CB2  CG2   179.64  30.0  3
 HH0  Var_50    HG1B  CG1  CB2  CG2   -59.33  30.0  3
 HH0  Var_51    HO2   CO2  CB3  CA3   179.45  30.0  3
 HH0  Var_52    HO2A  CO2  CB3  CA3   -61.34  30.0  3
 HH0  Var_53    HO2B  CO2  CB3  CA3    59.72  30.0  3
 HH0  Var_54    HP1   CP1  CB3  CA3   178.88  30.0  3
 HH0  Var_55    HP1A  CP1  CB3  CA3   -61.30  30.0  3
 HH0  Var_56    HP1B  CP1  CB3  CA3    59.49  30.0  3
 HH0  Var_57    HP1   CP1  CB3  CO2    55.97  30.0  3
 HH0  Var_58    HP1A  CP1  CB3  CO2   175.79  30.0  3
 HH0  Var_59    HP1B  CP1  CB3  CO2   -63.42  30.0  3
 HH0  Var_60    HO2   CO2  CB3  CP1   -58.19  30.0  3
 HH0  Var_61    HO2A  CO2  CB3  CP1    61.02  30.0  3
 HH0  Var_62    HO2B  CO2  CB3  CP1  -177.92  30.0  3
 HH0  Var_63    HG4   CG4  CB4  CA4    59.23  30.0  1
 HH0  Var_64    HN1A  CN1  CG4  CB4  -177.49  30.0  3
 HH0  Var_65    HN1B  CN1  CG4  CB4   -57.43  30.0  3
 HH0  Var_66    HN1C  CN1  CG4  CB4    62.78  30.0  3
 HH0  Var_67    HM2   CM2  CG4  CB4  -176.77  30.0  3
 HH0  Var_68    HM2A  CM2  CG4  CB4   -57.31  30.0  3
 HH0  Var_69    HM2B  CM2  CG4  CB4    63.53  30.0  3
 HH0  Var_70    HB4   CB4  CG4  CN1    53.84  30.0  3
 HH0  Var_71    HB4A  CB4  CG4  CN1   -61.95  30.0  3
 HH0  Var_72    HM2   CM2  CG4  CN1   -54.27  30.0  3
 HH0  Var_73    HM2A  CM2  CG4  CN1    65.19  30.0  3
 HH0  Var_74    HM2B  CM2  CG4  CN1  -173.97  30.0  3
 HH0  Var_75    HB4   CB4  CG4  CM2   177.19  30.0  3
 HH0  Var_76    HB4A  CB4  CG4  CM2    61.40  30.0  3
 HH0  Var_77    HN1A  CN1  CG4  CM2    58.07  30.0  3
 HH0  Var_78    HN1B  CN1  CG4  CM2   178.13  30.0  3
 HH0  Var_79    HN1C  CN1  CG4  CM2   -61.67  30.0  3
 HH0  Var_80    H99   C99  O77  C7   -179.49  30.0  3
 HH0  Var_81    H99A  C99  O77  C7    -60.55  30.0  3
 HH0  Var_82    H99B  C99  O77  C7     61.69  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
 HH0  chir_01  CA2  N1   C2   CB2  positiv
 HH0  chir_02  CA3  N3   C3   CB3  positiv
 HH0  chir_04  CA4  N5   P5   CB4  positiv
 HH0  chir_05  CA5  OA5  C5   CB5  positiv
 HH0  chir_06  CA6  N6   C6   CB6  positiv
 HH0  chir_07  CA7  N7   C7   CB7  positiv
 HH0  chir_08  P5   O11  OA5  O21  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
 HH0  plan-1  CZ   0.020
 HH0  plan-1  CB5  0.020
 HH0  plan-1  CE2  0.020
 HH0  plan-1  CG5  0.020
 HH0  plan-1  CJ2  0.020
 HH0  plan-1  CU1  0.020
 HH0  plan-1  CV1  0.020
 HH0  plan-1  HE2  0.020
 HH0  plan-1  HJ2  0.020
 HH0  plan-1  HU1  0.020
 HH0  plan-1  HV1  0.020
 HH0  plan-1  HZ   0.020
 HH0  plan-2  CA7  0.020
 HH0  plan-2  C7   0.020
 HH0  plan-2  O7   0.020
 HH0  plan-2  O77  0.020
 HH0  plan-3  CA1  0.020
 HH0  plan-3  C1   0.020
 HH0  plan-3  O1   0.020
 HH0  plan-3  N1   0.020
 HH0  plan-3  CA2  0.020
 HH0  plan-3  HN1  0.020
 HH0  plan-4  CA2  0.020
 HH0  plan-4  C2   0.020
 HH0  plan-4  O2   0.020
 HH0  plan-4  N3   0.020
 HH0  plan-4  CA3  0.020
 HH0  plan-4  HN3  0.020
 HH0  plan-5  CA3  0.020
 HH0  plan-5  C3   0.020
 HH0  plan-5  O3   0.020
 HH0  plan-5  N5   0.020
 HH0  plan-5  CA4  0.020
 HH0  plan-5  HN5  0.020
 HH0  plan-6  C5   0.020
 HH0  plan-6  O5   0.020
 HH0  plan-6  CA5  0.020
 HH0  plan-6  N6   0.020
 HH0  plan-6  CA6  0.020
 HH0  plan-6  HN6  0.020
 HH0  plan-7  CA6  0.020
 HH0  plan-7  C6   0.020
 HH0  plan-7  O6   0.020
 HH0  plan-7  N7   0.020
 HH0  plan-7  CA7  0.020
 HH0  plan-7  HN7  0.020

