# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 03:13:30 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  111  52  .  2022-09-22  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_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  -0.545  -10.0500  -2.2528  -1.2396
 HH0  CB1   C  CH1    0  -0.240  -10.9692  -1.5162  -2.2187
 HH0  CZ2   C  CH3    0  -0.653  -11.8405  -2.5148  -2.9720
 HH0  CW1   C  CH3    0  -0.657  -10.1692  -0.6566  -3.1929
 HH0  C1    C  C      0   0.545   -9.2546  -1.2940  -0.3821
 HH0  O1    O  O      0  -0.507   -9.8027  -0.4648   0.3343
 HH0  N1    N  NH1    0  -0.638   -7.9196  -1.4059  -0.4742
 HH0  CA2   C  CH1    0  -0.185   -6.9983  -0.5580   0.2404
 HH0  C2    C  C      0   0.560   -5.7214  -0.4697  -0.5894
 HH0  O2    O  O      0  -0.489   -5.3778  -1.3894  -1.3188
 HH0  CB2   C  CH1    0  -0.234   -6.7241  -1.0801   1.6718
 HH0  CG1   C  CH3    0  -0.662   -5.9972  -2.4195   1.6867
 HH0  CG2   C  CH3    0  -0.682   -6.0028  -0.0537   2.5388
 HH0  N3    N  NH1    0  -0.627   -5.0194   0.6615  -0.4359
 HH0  CA3   C  CH1    0  -0.200   -3.7195   0.8928  -1.0281
 HH0  C3    C  C      0   0.581   -2.6969   0.9287   0.1068
 HH0  O3    O  O      0  -0.501   -2.8412   1.7098   1.0380
 HH0  CB3   C  CH1    0  -0.241   -3.6841   2.1923  -1.8456
 HH0  CO2   C  CH3    0  -0.695   -2.3195   2.3632  -2.5078
 HH0  CP1   C  CH3    0  -0.653   -4.7916   2.2063  -2.8927
 HH0  C5    C  C      0   0.574    3.9390   0.0597   1.1154
 HH0  N5    N  NH1    0  -0.627   -1.7040   0.0421   0.0110
 HH0  O5    O  O      0  -0.497    3.9475  -0.9620   1.7829
 HH0  P5    P  P      0   1.306    0.8556   0.7483   0.2470
 HH0  CZ    C  CR16   0  -0.274    1.4894   5.3606   4.0341
 HH0  O11   O  O      0  -0.772    0.4619   2.1189  -0.2309
 HH0  O21   O  OP    -1  -0.778    1.5804  -0.1802  -0.6915
 HH0  CA4   C  CH1    0  -0.346   -0.6251  -0.0939   0.9735
 HH0  CA5   C  CH1    0  -0.028    3.0910   1.2682   1.5174
 HH0  OA5   O  O2     0  -0.606    1.7442   0.9052   1.6390
 HH0  CB4   C  CH2    0  -0.406   -0.4544  -1.5785   1.2975
 HH0  CB5   C  CH2    0  -0.553    3.5750   1.7815   2.8739
 HH0  CE2   C  CR16   0  -0.245    0.9694   4.1133   4.3568
 HH0  CG4   C  CH1    0  -0.263    0.4881  -1.9393   2.4454
 HH0  CG5   C  CR6    0   0.146    2.8522   3.0278   3.2968
 HH0  CJ2   C  CR16   0  -0.288    1.6445   2.9583   3.9875
 HH0  CN1   C  CH3    0  -0.652    0.5304  -3.4578   2.5941
 HH0  CM2   C  CH3    0  -0.670    0.0619  -1.2931   3.7595
 HH0  CU1   C  CR16   0  -0.316    3.3650   4.2836   2.9804
 HH0  CV1   C  CR16   0  -0.242    2.6919   5.4426   3.3447
 HH0  N6    N  NH1    0  -0.633    4.7268   0.2461   0.0433
 HH0  CA6   C  CH1    0  -0.214    5.4923  -0.8332  -0.5315
 HH0  C6    C  C      0   0.566    6.6708  -0.2423  -1.2922
 HH0  O6    O  O      0  -0.491    6.5740   0.8129  -1.9016
 HH0  CB6   C  CH3    0  -0.643    4.6506  -1.6924  -1.4782
 HH0  N7    N  NH1    0  -0.636    7.7771  -0.9975  -1.2830
 HH0  CA7   C  CH1    0  -0.205    8.9790  -0.6430  -1.9972
 HH0  C7    C  C      0   0.600    9.7064  -1.9181  -2.3813
 HH0  O7    O  O      0  -0.441    9.4175  -3.0169  -1.9806
 HH0  CB7   C  CH3    0  -0.654    9.8866   0.2750  -1.1740
 HH0  O77   O  O2     0  -0.447   10.7143  -1.6625  -3.1926
 HH0  C99   C  CH3    0  -0.425   11.5265  -2.7630  -3.6105
 HH0  HA1   H  HCH2   0   0.239   -9.3934  -2.9327  -1.7908
 HH0  HA1A  H  HCH2   0   0.266  -10.6524  -2.8721  -0.5685
 HH0  HB1   H  HCH1   0   0.229  -11.6250  -0.8625  -1.6355
 HH0  HZ2   H  HCH3   0   0.228  -12.4333  -3.1249  -2.2887
 HH0  HZ2A  H  HCH3   0   0.229  -12.5305  -2.0026  -3.6447
 HH0  HZ2B  H  HCH3   0   0.216  -11.2296  -3.1898  -3.5762
 HH0  HW1   H  HCH3   0   0.230   -9.5642   0.0951  -2.6829
 HH0  HW1A  H  HCH3   0   0.217   -9.4954  -1.2733  -3.7926
 HH0  HW1B  H  HCH3   0   0.231  -10.8321  -0.1277  -3.8789
 HH0  HN1   H  HNH1   0   0.397   -7.5213  -2.0974  -1.0903
 HH0  HA2   H  HCH1   0   0.276   -7.4468   0.4359   0.3287
 HH0  HB2   H  HCH1   0   0.249   -7.7179  -1.2287   2.1044
 HH0  HG1   H  HCH3   0   0.217   -4.9609  -2.3230   1.3564
 HH0  HG1A  H  HCH3   0   0.236   -5.9774  -2.8193   2.7012
 HH0  HG1B  H  HCH3   0   0.231   -6.4858  -3.1603   1.0528
 HH0  HG2   H  HCH3   0   0.227   -4.9689   0.1017   2.2277
 HH0  HG2A  H  HCH3   0   0.231   -6.5078   0.9147   2.5240
 HH0  HG2B  H  HCH3   0   0.242   -5.9805  -0.3919   3.5752
 HH0  HN3   H  HNH1   0   0.402   -5.3778   1.3769   0.1784
 HH0  HA3   H  HCH1   0   0.266   -3.5239   0.0568  -1.7029
 HH0  HB3   H  HCH1   0   0.230   -3.8426   3.0276  -1.1549
 HH0  HO2   H  HCH3   0   0.214   -2.1416   1.5654  -3.2338
 HH0  HO2A  H  HCH3   0   0.231   -2.2817   3.3093  -3.0497
 HH0  HO2B  H  HCH3   0   0.264   -1.4937   2.3544  -1.7955
 HH0  HP1   H  HCH3   0   0.231   -5.7850   2.1809  -2.4458
 HH0  HP1A  H  HCH3   0   0.234   -4.7276   3.1110  -3.4987
 HH0  HP1B  H  HCH3   0   0.218   -4.7032   1.3498  -3.5646
 HH0  HN5   H  HNH1   0   0.395   -1.6761  -0.5568  -0.7993
 HH0  HA4   H  HCH1   0   0.261   -0.9305   0.4571   1.8645
 HH0  HA5   H  HCH1   0   0.230    3.2182   2.0733   0.7793
 HH0  HB4   H  HCH2   0   0.211   -1.4492  -1.9759   1.5357
 HH0  HB4A  H  HCH2   0   0.220   -0.1224  -2.0959   0.3913
 HH0  HB5   H  HCH2   0   0.256    3.4367   0.9879   3.6114
 HH0  HB5A  H  HCH2   0   0.257    4.6484   1.9779   2.8085
 HH0  HG4   H  HCH1   0   0.266    1.4942  -1.5961   2.2014
 HH0  HJ2   H  HCR6   0   0.246    1.2313   1.9913   4.2444
 HH0  HN1A  H  HCH3   0   0.220    0.8403  -3.9425   1.6659
 HH0  HN1B  H  HCH3   0   0.221    1.2316  -3.7580   3.3749
 HH0  HN1C  H  HCH3   0   0.206   -0.4523  -3.8562   2.8617
 HH0  HM2   H  HCH3   0   0.205   -0.9741  -1.5456   4.0031
 HH0  HM2A  H  HCH3   0   0.219    0.6869  -1.6404   4.5848
 HH0  HM2B  H  HCH3   0   0.236    0.1457  -0.2068   3.7257
 HH0  HU1   H  HCR6   0   0.241    4.3056   4.3567   2.4462
 HH0  HV1   H  HCR6   0   0.250    3.1098   6.4096   3.0951
 HH0  HN6   H  HNH1   0   0.391    4.5608   1.0452  -0.5487
 HH0  HA6   H  HCH1   0   0.270    5.8557  -1.4556   0.2876
 HH0  HB6   H  HCH3   0   0.230    5.2162  -2.5567  -1.8262
 HH0  HB6A  H  HCH3   0   0.261    3.7584  -2.0398  -0.9616
 HH0  HB6B  H  HCH3   0   0.229    4.3316  -1.1140  -2.3453
 HH0  HN7   H  HNH1   0   0.405    7.8040  -1.8228  -0.7036
 HH0  HA7   H  HCH1   0   0.295    8.6947  -0.1277  -2.9178
 HH0  HB7   H  HCH3   0   0.238   10.1897  -0.2102  -0.2462
 HH0  HB7A  H  HCH3   0   0.248   10.7801   0.5551  -1.7289
 HH0  HB7B  H  HCH3   0   0.254    9.3477   1.1871  -0.9238
 HH0  H99   H  HCH3   0   0.256   12.2913  -2.3393  -4.2539
 HH0  H99A  H  HCH3   0   0.244   11.9981  -3.2522  -2.7590
 HH0  H99B  H  HCH3   0   0.244   10.9438  -3.4933  -4.1707
 HH0  HZ    H  HCR6   0   0.250    0.9637   6.2623   4.3210
 HH0  HE2   H  HCR6   0   0.248    0.0347   4.0396   4.8984

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    1.512  0.020  1.512
 HH0  C1   N1    single    1.343  0.020  1.343
 HH0  C1   O1    double    1.225  0.020  1.225
 HH0  N1   CA2   single    1.442  0.020  1.442
 HH0  N1   HN1   single    0.860  0.020  1.020
 HH0  CA2  C2    single    1.525  0.020  1.525
 HH0  C2   O2    double    1.223  0.020  1.223
 HH0  C2   N3    single    1.340  0.020  1.340
 HH0  CA3  C3    single    1.528  0.020  1.528
 HH0  C3   N5    single    1.335  0.020  1.335
 HH0  C3   O3    double    1.224  0.020  1.224
 HH0  N3   CA3   single    1.447  0.020  1.447
 HH0  N3   HN3   single    0.860  0.020  1.020
 HH0  O5   C5    double    1.220  0.020  1.220
 HH0  CA5  C5    single    1.530  0.020  1.530
 HH0  C5   N6    single    1.343  0.020  1.343
 HH0  N5   CA4   single    1.452  0.020  1.452
 HH0  N5   HN5   single    0.860  0.020  1.020
 HH0  CA4  P5    single    1.852  0.020  1.852
 HH0  O11  P5    deloc     1.504  0.020  1.504
 HH0  P5   OA5   single    1.659  0.020  1.659
 HH0  P5   O21   deloc     1.506  0.020  1.506
 HH0  CA6  C6    single    1.522  0.020  1.522
 HH0  N7   C6    single    1.340  0.020  1.340
 HH0  C6   O6    double    1.222  0.020  1.222
 HH0  N6   CA6   single    1.443  0.020  1.443
 HH0  N6   HN6   single    0.890  0.020  1.040
 HH0  CA7  C7    single    1.517  0.020  1.517
 HH0  C7   O7    double    1.205  0.020  1.205
 HH0  C7   O77   single    1.319  0.020  1.319
 HH0  N7   CA7   single    1.442  0.020  1.442
 HH0  N7   HN7   single    0.860  0.020  1.020
 HH0  CE2  CZ    aromatic  1.389  0.020  1.389
 HH0  CV1  CZ    aromatic  1.388  0.020  1.388
 HH0  CZ   HZ    single    0.930  0.020  1.080
 HH0  O77  C99   single    1.430  0.020  1.430
 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    1.532  0.020  1.532
 HH0  CA1  HA1   single    0.970  0.020  1.090
 HH0  CA1  HA1A  single    0.970  0.020  1.090
 HH0  CB2  CA2   single    1.548  0.020  1.548
 HH0  CA2  HA2   single    0.970  0.020  1.090
 HH0  CA3  CB3   single    1.536  0.020  1.536
 HH0  CA3  HA3   single    0.970  0.020  1.090
 HH0  CB4  CA4   single    1.529  0.020  1.529
 HH0  CA4  HA4   single    0.970  0.020  1.090
 HH0  OA5  CA5   single    1.400  0.020  1.400
 HH0  CA5  CB5   single    1.529  0.020  1.529
 HH0  CA5  HA5   single    0.970  0.020  1.090
 HH0  CA6  CB6   single    1.531  0.020  1.531
 HH0  CA6  HA6   single    0.970  0.020  1.090
 HH0  CB7  CA7   single    1.531  0.020  1.531
 HH0  CA7  HA7   single    0.970  0.020  1.090
 HH0  CZ2  CB1   single    1.524  0.020  1.524
 HH0  CW1  CB1   single    1.526  0.020  1.526
 HH0  CB1  HB1   single    0.970  0.020  1.090
 HH0  CG1  CB2   single    1.524  0.020  1.524
 HH0  CB2  CG2   single    1.525  0.020  1.525
 HH0  CB2  HB2   single    0.970  0.020  1.090
 HH0  CO2  CB3   single    1.526  0.020  1.526
 HH0  CB3  CP1   single    1.524  0.020  1.524
 HH0  CB3  HB3   single    0.970  0.020  1.090
 HH0  CG4  CB4   single    1.529  0.020  1.529
 HH0  CB4  HB4   single    0.970  0.020  1.090
 HH0  CB4  HB4A  single    0.970  0.020  1.090
 HH0  CB5  CG5   single    1.501  0.020  1.501
 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    1.526  0.020  1.526
 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  1.389  0.020  1.389
 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   106.72  3.000
 HH0  HA1A  CA1  C1    107.50  3.000
 HH0  HA1   CA1  C1    111.35  3.000
 HH0  HA1A  CA1  CB1   109.50  3.000
 HH0  HA1   CA1  CB1   109.69  3.000
 HH0  C1    CA1  CB1   111.91  3.000
 HH0  HB1   CB1  CW1   108.54  3.000
 HH0  HB1   CB1  CZ2   108.19  3.000
 HH0  CW1   CB1  CZ2   110.69  3.000
 HH0  HB1   CB1  CA1   107.83  3.000
 HH0  CW1   CB1  CA1   111.37  3.000
 HH0  CZ2   CB1  CA1   110.12  3.000
 HH0  HZ2B  CZ2  HZ2A  107.61  3.000
 HH0  HZ2B  CZ2  HZ2   107.74  3.000
 HH0  HZ2A  CZ2  HZ2   107.76  3.000
 HH0  HZ2B  CZ2  CB1   111.00  3.000
 HH0  HZ2A  CZ2  CB1   111.01  3.000
 HH0  HZ2   CZ2  CB1   111.55  3.000
 HH0  HW1B  CW1  HW1A  107.65  3.000
 HH0  HW1B  CW1  HW1   107.27  3.000
 HH0  HW1A  CW1  HW1   107.66  3.000
 HH0  HW1B  CW1  CB1   110.86  3.000
 HH0  HW1A  CW1  CB1   110.84  3.000
 HH0  HW1   CW1  CB1   112.35  3.000
 HH0  N1    C1   O1    122.77  3.000
 HH0  O1    C1   CA1   121.69  3.000
 HH0  N1    C1   CA1   115.54  3.000
 HH0  HN1   N1   CA2   116.99  3.000
 HH0  HN1   N1   C1    119.46  3.000
 HH0  CA2   N1   C1    123.52  3.000
 HH0  HA2   CA2  CB2   107.72  3.000
 HH0  HA2   CA2  C2    109.55  3.000
 HH0  CB2   CA2  C2    111.98  3.000
 HH0  HA2   CA2  N1    108.20  3.000
 HH0  CB2   CA2  N1    111.91  3.000
 HH0  C2    CA2  N1    107.42  3.000
 HH0  N3    C2   O2    123.77  3.000
 HH0  N3    C2   CA2   115.15  3.000
 HH0  O2    C2   CA2   121.07  3.000
 HH0  HB2   CB2  CG2   107.24  3.000
 HH0  HB2   CB2  CG1   108.06  3.000
 HH0  CG2   CB2  CG1   111.12  3.000
 HH0  HB2   CB2  CA2   104.51  3.000
 HH0  CG2   CB2  CA2   112.49  3.000
 HH0  CG1   CB2  CA2   112.95  3.000
 HH0  HG1B  CG1  HG1A  107.45  3.000
 HH0  HG1B  CG1  HG1   108.02  3.000
 HH0  HG1A  CG1  HG1   107.25  3.000
 HH0  HG1B  CG1  CB2   112.19  3.000
 HH0  HG1A  CG1  CB2   109.87  3.000
 HH0  HG1   CG1  CB2   111.84  3.000
 HH0  HG2B  CG2  HG2A  107.30  3.000
 HH0  HG2B  CG2  HG2   107.21  3.000
 HH0  HG2A  CG2  HG2   107.94  3.000
 HH0  HG2B  CG2  CB2   109.96  3.000
 HH0  HG2A  CG2  CB2   111.73  3.000
 HH0  HG2   CG2  CB2   112.46  3.000
 HH0  HN3   N3   CA3   117.06  3.000
 HH0  HN3   N3   C2    118.84  3.000
 HH0  CA3   N3   C2    123.96  3.000
 HH0  HA3   CA3  CB3   108.34  3.000
 HH0  HA3   CA3  C3    110.92  3.000
 HH0  CB3   CA3  C3    111.11  3.000
 HH0  HA3   CA3  N3    106.94  3.000
 HH0  CB3   CA3  N3    111.95  3.000
 HH0  C3    CA3  N3    107.52  3.000
 HH0  N5    C3   O3    124.49  3.000
 HH0  O3    C3   CA3   120.08  3.000
 HH0  N5    C3   CA3   115.40  3.000
 HH0  HB3   CB3  CP1   108.72  3.000
 HH0  HB3   CB3  CO2   108.51  3.000
 HH0  CP1   CB3  CO2   110.52  3.000
 HH0  HB3   CB3  CA3   107.84  3.000
 HH0  CP1   CB3  CA3   110.90  3.000
 HH0  CO2   CB3  CA3   110.26  3.000
 HH0  HO2B  CO2  HO2A  107.77  3.000
 HH0  HO2B  CO2  HO2   107.73  3.000
 HH0  HO2A  CO2  HO2   107.29  3.000
 HH0  HO2B  CO2  CB3   113.12  3.000
 HH0  HO2A  CO2  CB3   110.10  3.000
 HH0  HO2   CO2  CB3   110.61  3.000
 HH0  HP1B  CP1  HP1A  107.69  3.000
 HH0  HP1B  CP1  HP1   107.93  3.000
 HH0  HP1A  CP1  HP1   107.50  3.000
 HH0  HP1B  CP1  CB3   110.89  3.000
 HH0  HP1A  CP1  CB3   110.29  3.000
 HH0  HP1   CP1  CB3   112.37  3.000
 HH0  N6    C5   CA5   115.16  3.000
 HH0  N6    C5   O5    123.27  3.000
 HH0  CA5   C5   O5    121.42  3.000
 HH0  HN5   N5   CA4   117.17  3.000
 HH0  HN5   N5   C3    118.23  3.000
 HH0  CA4   N5   C3    124.57  3.000
 HH0  OA5   P5   CA4    98.17  3.000
 HH0  OA5   P5   O21   108.87  3.000
 HH0  CA4   P5   O21   110.42  3.000
 HH0  O21   P5   O11   119.33  3.000
 HH0  OA5   P5   O11   108.70  3.000
 HH0  CA4   P5   O11   109.25  3.000
 HH0  HZ    CZ   CV1   120.20  3.000
 HH0  HZ    CZ   CE2   120.30  3.000
 HH0  CV1   CZ   CE2   119.50  3.000
 HH0  HA4   CA4  CB4   110.40  3.000
 HH0  HA4   CA4  P5    108.33  3.000
 HH0  CB4   CA4  P5    115.81  3.000
 HH0  HA4   CA4  N5    106.62  3.000
 HH0  CB4   CA4  N5    108.32  3.000
 HH0  P5    CA4  N5    106.94  3.000
 HH0  HA5   CA5  CB5   108.24  3.000
 HH0  HA5   CA5  OA5   111.06  3.000
 HH0  CB5   CA5  OA5   108.33  3.000
 HH0  HA5   CA5  C5    109.75  3.000
 HH0  CB5   CA5  C5    108.84  3.000
 HH0  OA5   CA5  C5    110.56  3.000
 HH0  CA5   OA5  P5    117.83  3.000
 HH0  HB4A  CB4  HB4   106.46  3.000
 HH0  HB4A  CB4  CG4   108.84  3.000
 HH0  HB4   CB4  CG4   108.09  3.000
 HH0  HB4A  CB4  CA4   108.50  3.000
 HH0  HB4   CB4  CA4   107.24  3.000
 HH0  CG4   CB4  CA4   117.20  3.000
 HH0  HB5A  CB5  HB5   107.17  3.000
 HH0  HB5A  CB5  CG5   109.90  3.000
 HH0  HB5   CB5  CG5   110.61  3.000
 HH0  HB5A  CB5  CA5   108.55  3.000
 HH0  HB5   CB5  CA5   108.36  3.000
 HH0  CG5   CB5  CA5   112.10  3.000
 HH0  HE2   CE2  CJ2   119.77  3.000
 HH0  HE2   CE2  CZ    120.02  3.000
 HH0  CJ2   CE2  CZ    120.22  3.000
 HH0  HG4   CG4  CM2   108.50  3.000
 HH0  HG4   CG4  CN1   108.02  3.000
 HH0  CM2   CG4  CN1   110.20  3.000
 HH0  HG4   CG4  CB4   109.06  3.000
 HH0  CM2   CG4  CB4   112.01  3.000
 HH0  CN1   CG4  CB4   108.97  3.000
 HH0  CU1   CG5  CJ2   118.47  3.000
 HH0  CU1   CG5  CB5   120.47  3.000
 HH0  CJ2   CG5  CB5   121.04  3.000
 HH0  HJ2   CJ2  CG5   119.55  3.000
 HH0  HJ2   CJ2  CE2   119.64  3.000
 HH0  CG5   CJ2  CE2   120.81  3.000
 HH0  HN1C  CN1  HN1B  107.58  3.000
 HH0  HN1C  CN1  HN1A  107.54  3.000
 HH0  HN1B  CN1  HN1A  107.68  3.000
 HH0  HN1C  CN1  CG4   111.18  3.000
 HH0  HN1B  CN1  CG4   111.17  3.000
 HH0  HN1A  CN1  CG4   111.51  3.000
 HH0  HM2B  CM2  HM2A  107.23  3.000
 HH0  HM2B  CM2  HM2   108.05  3.000
 HH0  HM2A  CM2  HM2   107.48  3.000
 HH0  HM2B  CM2  CG4   111.96  3.000
 HH0  HM2A  CM2  CG4   110.89  3.000
 HH0  HM2   CM2  CG4   111.03  3.000
 HH0  HU1   CU1  CV1   119.56  3.000
 HH0  HU1   CU1  CG5   119.48  3.000
 HH0  CV1   CU1  CG5   120.96  3.000
 HH0  HV1   CV1  CU1   119.85  3.000
 HH0  HV1   CV1  CZ    120.10  3.000
 HH0  CU1   CV1  CZ    120.04  3.000
 HH0  HN6   N6   CA6   116.51  3.000
 HH0  HN6   N6   C5    118.81  3.000
 HH0  CA6   N6   C5    121.69  3.000
 HH0  HA6   CA6  CB6   109.11  3.000
 HH0  HA6   CA6  C6    109.80  3.000
 HH0  CB6   CA6  C6    109.55  3.000
 HH0  HA6   CA6  N6    107.72  3.000
 HH0  CB6   CA6  N6    112.00  3.000
 HH0  C6    CA6  N6    108.63  3.000
 HH0  N7    C6   O6    123.75  3.000
 HH0  O6    C6   CA6   121.53  3.000
 HH0  N7    C6   CA6   114.66  3.000
 HH0  HB6B  CB6  HB6A  107.89  3.000
 HH0  HB6B  CB6  HB6   108.58  3.000
 HH0  HB6A  CB6  HB6   108.90  3.000
 HH0  HB6B  CB6  CA6   110.80  3.000
 HH0  HB6A  CB6  CA6   109.67  3.000
 HH0  HB6   CB6  CA6   110.93  3.000
 HH0  HN7   N7   CA7   117.59  3.000
 HH0  HN7   N7   C6    119.16  3.000
 HH0  CA7   N7   C6    123.11  3.000
 HH0  HA7   CA7  CB7   108.93  3.000
 HH0  HA7   CA7  C7    107.92  3.000
 HH0  CB7   CA7  C7    110.85  3.000
 HH0  HA7   CA7  N7    108.43  3.000
 HH0  CB7   CA7  N7    112.03  3.000
 HH0  C7    CA7  N7    108.56  3.000
 HH0  O77   C7   O7    124.38  3.000
 HH0  O77   C7   CA7   111.05  3.000
 HH0  O7    C7   CA7   124.56  3.000
 HH0  HB7B  CB7  HB7A  107.94  3.000
 HH0  HB7B  CB7  HB7   108.36  3.000
 HH0  HB7A  CB7  HB7   108.67  3.000
 HH0  HB7B  CB7  CA7   109.42  3.000
 HH0  HB7A  CB7  CA7   111.52  3.000
 HH0  HB7   CB7  CA7   110.83  3.000
 HH0  C99   O77  C7    117.68  3.000
 HH0  H99B  C99  H99A  109.42  3.000
 HH0  H99B  C99  H99   109.49  3.000
 HH0  H99A  C99  H99   109.48  3.000
 HH0  H99B  C99  O77   111.24  3.000
 HH0  H99A  C99  O77   111.29  3.000
 HH0  H99   C99  O77   105.84  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    86.73  30.0  2
 HH0  Var_02    CU1   CG5  CB5  CA5   -91.93  30.0  2
 HH0  Var_03    HB5   CB5  CG5  CJ2   -34.33  30.0  2
 HH0  Var_04    HB5A  CB5  CG5  CJ2  -152.46  30.0  2
 HH0  Var_05    HB5   CB5  CG5  CU1   147.01  30.0  2
 HH0  Var_06    HB5A  CB5  CG5  CU1    28.87  30.0  2
 HH0  Var_07    N1    C1   CA1  CB1  -121.07  30.0  3
 HH0  Var_08    O1    C1   CA1  CB1    58.18  30.0  3
 HH0  Var_09    C1    CA1  CB1  CZ2  -174.92  30.0  3
 HH0  Var_10    C1    CA1  CB1  CW1    61.90  30.0  3
 HH0  Var_11    CA5   OA5  P5   O11   -78.87  30.0  3
 HH0  Var_12    CA5   OA5  P5   O21    52.60  30.0  3
 HH0  Var_13    CA5   OA5  P5   CA4   167.54  30.0  3
 HH0  Var_14    CN1   CG4  CB4  CA4  -179.35  30.0  1
 HH0  Var_15    CM2   CG4  CB4  CA4    58.46  30.0  1
 HH0  Var_16    C99   O77  C7   CA7   178.01  30.0  3
 HH0  Var_17    C99   O77  C7   O7     -0.78  30.0  3
 HH0  Var_18    HZ2   CZ2  CB1  CA1    57.48  30.0  3
 HH0  Var_19    HZ2A  CZ2  CB1  CA1   177.68  30.0  3
 HH0  Var_20    HZ2B  CZ2  CB1  CA1   -62.68  30.0  3
 HH0  Var_21    HW1   CW1  CB1  CA1   -59.37  30.0  3
 HH0  Var_22    HW1A  CW1  CB1  CA1    61.13  30.0  3
 HH0  Var_23    HW1B  CW1  CB1  CA1  -179.39  30.0  3
 HH0  Var_24    HA1   CA1  CB1  CZ2    60.98  30.0  3
 HH0  Var_25    HA1A  CA1  CB1  CZ2   -55.82  30.0  3
 HH0  Var_26    HW1   CW1  CB1  CZ2   177.78  30.0  3
 HH0  Var_27    HW1A  CW1  CB1  CZ2   -61.73  30.0  3
 HH0  Var_28    HW1B  CW1  CB1  CZ2    57.76  30.0  3
 HH0  Var_29    HA1   CA1  CB1  CW1   -62.20  30.0  3
 HH0  Var_30    HA1A  CA1  CB1  CW1  -179.00  30.0  3
 HH0  Var_31    HZ2   CZ2  CB1  CW1  -178.94  30.0  3
 HH0  Var_32    HZ2A  CZ2  CB1  CW1   -58.74  30.0  3
 HH0  Var_33    HZ2B  CZ2  CB1  CW1    60.90  30.0  3
 HH0  Var_34    HB1   CB1  CA1  C1    -57.08  30.0  3
 HH0  Var_35    HA1   CA1  C1   O1   -178.65  30.0  1
 HH0  Var_36    HA1A  CA1  C1   O1    -62.09  30.0  1
 HH0  Var_37    HA1   CA1  C1   N1      2.10  30.0  1
 HH0  Var_38    HA1A  CA1  C1   N1    118.66  30.0  1
 HH0  Var_39    HG1   CG1  CB2  CA2    70.42  30.0  3
 HH0  Var_40    HG1A  CG1  CB2  CA2  -170.60  30.0  3
 HH0  Var_41    HG1B  CG1  CB2  CA2   -51.15  30.0  3
 HH0  Var_42    HG2   CG2  CB2  CA2   -70.14  30.0  3
 HH0  Var_43    HG2A  CG2  CB2  CA2    51.44  30.0  3
 HH0  Var_44    HG2B  CG2  CB2  CA2   170.47  30.0  3
 HH0  Var_45    HG2   CG2  CB2  CG1    57.61  30.0  3
 HH0  Var_46    HG2A  CG2  CB2  CG1   179.19  30.0  3
 HH0  Var_47    HG2B  CG2  CB2  CG1   -61.78  30.0  3
 HH0  Var_48    HG1   CG1  CB2  CG2   -57.09  30.0  3
 HH0  Var_49    HG1A  CG1  CB2  CG2    61.90  30.0  3
 HH0  Var_50    HG1B  CG1  CB2  CG2  -178.65  30.0  3
 HH0  Var_51    HO2   CO2  CB3  CA3    64.21  30.0  3
 HH0  Var_52    HO2A  CO2  CB3  CA3  -177.38  30.0  3
 HH0  Var_53    HO2B  CO2  CB3  CA3   -56.75  30.0  3
 HH0  Var_54    HP1   CP1  CB3  CA3    62.81  30.0  3
 HH0  Var_55    HP1A  CP1  CB3  CA3  -177.28  30.0  3
 HH0  Var_56    HP1B  CP1  CB3  CA3   -58.08  30.0  3
 HH0  Var_57    HP1   CP1  CB3  CO2  -174.59  30.0  3
 HH0  Var_58    HP1A  CP1  CB3  CO2   -54.68  30.0  3
 HH0  Var_59    HP1B  CP1  CB3  CO2    64.52  30.0  3
 HH0  Var_60    HO2   CO2  CB3  CP1   -58.77  30.0  3
 HH0  Var_61    HO2A  CO2  CB3  CP1    59.64  30.0  3
 HH0  Var_62    HO2B  CO2  CB3  CP1  -179.72  30.0  3
 HH0  Var_63    HG4   CG4  CB4  CA4   -61.65  30.0  1
 HH0  Var_64    HN1A  CN1  CG4  CB4    57.11  30.0  3
 HH0  Var_65    HN1B  CN1  CG4  CB4   177.28  30.0  3
 HH0  Var_66    HN1C  CN1  CG4  CB4   -62.89  30.0  3
 HH0  Var_67    HM2   CM2  CG4  CB4    54.97  30.0  3
 HH0  Var_68    HM2A  CM2  CG4  CB4   174.39  30.0  3
 HH0  Var_69    HM2B  CM2  CG4  CB4   -65.89  30.0  3
 HH0  Var_70    HB4   CB4  CG4  CN1    59.43  30.0  3
 HH0  Var_71    HB4A  CB4  CG4  CN1   -55.82  30.0  3
 HH0  Var_72    HM2   CM2  CG4  CN1   -66.52  30.0  3
 HH0  Var_73    HM2A  CM2  CG4  CN1    52.90  30.0  3
 HH0  Var_74    HM2B  CM2  CG4  CN1   172.62  30.0  3
 HH0  Var_75    HB4   CB4  CG4  CM2   -62.76  30.0  3
 HH0  Var_76    HB4A  CB4  CG4  CM2  -178.01  30.0  3
 HH0  Var_77    HN1A  CN1  CG4  CM2  -179.61  30.0  3
 HH0  Var_78    HN1B  CN1  CG4  CM2   -59.44  30.0  3
 HH0  Var_79    HN1C  CN1  CG4  CM2    60.39  30.0  3
 HH0  Var_80    H99   C99  O77  C7   -179.40  30.0  3
 HH0  Var_81    H99A  C99  O77  C7    -60.55  30.0  3
 HH0  Var_82    H99B  C99  O77  C7     61.75  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

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  HJ2  0.020
 HH0  plan-1  HU1  0.020
 HH0  plan-1  HV1  0.020
 HH0  plan-1  HZ   0.020
 HH0  plan-1  HE2  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

