# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:51:34 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
#
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
 0HT  0HT  'methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate'  peptide  85  37  .  2019-03-22  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0HT
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
 0HT  O     O  OH1   0  -0.685  34.0230   -8.1714   4.4257
 0HT  C     C  CH1   0   0.037  35.3847   -8.4483   4.6650
 0HT  CZ    C  CH2   0  -0.295  35.5528   -9.6590   5.5774
 0HT  CA    C  CH1   0  -0.134  36.1248   -8.6032   3.3175
 0HT  N     N  NH2   0  -0.831  35.2570   -9.3651   2.4260
 0HT  CB    C  CH2   0  -0.393  36.4293   -7.2288   2.7218
 0HT  CG    C  CH1   0  -0.255  37.1335   -7.2147   1.3624
 0HT  CD2   C  CH3   0  -0.656  38.4487   -7.9875   1.3849
 0HT  CD1   C  CH3   0  -0.644  37.3681   -5.7726   0.9224
 0HT  N1    N  NH1   0  -0.620  34.9958  -10.8660   4.9930
 0HT  CA1   C  CH1   0  -0.131  35.2077  -12.0562   5.7906
 0HT  C1    C  C     0   0.540  36.6911  -12.4150   5.7030
 0HT  O1    O  O     0  -0.479  37.2436  -12.6291   4.6350
 0HT  CB1   C  CH1   0  -0.254  34.3580  -13.2333   5.2836
 0HT  CG1   C  CH3   0  -0.675  34.6514  -14.5000   6.0821
 0HT  CG2   C  CH3   0  -0.673  32.8652  -12.9177   5.3542
 0HT  N2    N  NH1   0  -0.637  37.3477  -12.4671   6.8722
 0HT  CA2   C  CH1   0  -0.168  38.7510  -12.7865   6.9431
 0HT  C2    C  C     0   0.571  38.9620  -14.2744   6.6491
 0HT  O2    O  O     0  -0.478  38.1898  -15.1215   7.0666
 0HT  CB2   C  CH1   0  -0.258  39.3241  -12.3621   8.3120
 0HT  CG11  C  CH2   0  -0.435  40.8541  -12.3742   8.2927
 0HT  CG21  C  CH3   0  -0.672  38.7702  -13.1647   9.4873
 0HT  CD11  C  CH3   0  -0.666  41.4814  -11.6890   9.4991
 0HT  N3    N  NH1   0  -0.623  40.0575  -14.5646   5.9219
 0HT  CA3   C  CH1   0  -0.224  40.4413  -15.9047   5.5742
 0HT  C3    C  C     0   0.619  41.7321  -16.3699   6.2406
 0HT  CB3   C  CH2   0  -0.518  40.5477  -16.0959   4.0541
 0HT  CG3   C  CR6   0   0.148  39.2733  -15.7693   3.3246
 0HT  CD12  C  CR16  0  -0.300  38.0866  -16.4442   3.6090
 0HT  CD21  C  CR16  0  -0.324  39.2627  -14.8066   2.3200
 0HT  CE1   C  CR16  0  -0.238  36.9234  -16.1624   2.9073
 0HT  CE2   C  CR16  0  -0.234  38.1026  -14.5274   1.6077
 0HT  CZ1   C  CR16  0  -0.269  36.9274  -15.2034   1.9011
 0HT  O3    O  O     0  -0.444  42.2542  -17.4229   5.9752
 0HT  CM    C  CH3   0  -0.425  43.3936  -15.8699   7.8278
 0HT  OXT   O  O2    0  -0.438  42.1946  -15.5195   7.1346
 0HT  HZA   H  HCH2  0   0.226  36.6243   -9.7965   5.7507
 0HT  HZB   H  HCH2  0   0.208  35.1106   -9.4347   6.5614
 0HT  HA    H  HCH1  0   0.215  37.0762   -9.1140   3.5184
 0HT  HN    H  HNH2  0   0.361  35.5879   -9.3317   1.4715
 0HT  HNA   H  HNH2  0   0.357  35.2508  -10.3360   2.7149
 0HT  HB    H  HCH2  0   0.218  35.4938   -6.6645   2.6439
 0HT  HBA   H  HCH2  0   0.215  37.0578   -6.6865   3.4368
 0HT  HG    H  HCH1  0   0.212  36.4787   -7.6759   0.6136
 0HT  HD2   H  HCH3  0   0.226  38.9595   -7.9164   0.4231
 0HT  HD2A  H  HCH3  0   0.213  39.1206   -7.5864   2.1478
 0HT  HD2B  H  HCH3  0   0.228  38.3021   -9.0476   1.5968
 0HT  HD1   H  HCH3  0   0.224  37.8233   -5.7304  -0.0683
 0HT  HD1A  H  HCH3  0   0.223  36.4336   -5.2101   0.8848
 0HT  HD1B  H  HCH3  0   0.212  38.0373   -5.2583   1.6166
 0HT  H     H  HNH1  0   0.353  34.0022  -10.7228   4.8679
 0HT  HA1   H  HCH1  0   0.214  34.9402  -11.8899   6.8500
 0HT  HB1   H  HCH1  0   0.227  34.6285  -13.4071   4.2370
 0HT  HG11  H  HCH3  0   0.233  34.0124  -15.3163   5.7436
 0HT  HG12  H  HCH3  0   0.239  35.6830  -14.8356   5.9792
 0HT  HG13  H  HCH3  0   0.219  34.4542  -14.3474   7.1457
 0HT  HG21  H  HCH3  0   0.239  32.2832  -13.7902   5.0546
 0HT  HG22  H  HCH3  0   0.222  32.5675  -12.6564   6.3723
 0HT  HG23  H  HCH3  0   0.231  32.5637  -12.1031   4.6944
 0HT  H1    H  HNH1  0   0.403  36.8382  -12.2956   7.7242
 0HT  HA2   H  HCH1  0   0.273  39.2704  -12.1977   6.1801
 0HT  HB2   H  HCH1  0   0.245  39.0068  -11.3186   8.4300
 0HT  HG14  H  HCH2  0   0.236  41.2127  -13.4037   8.2343
 0HT  HG15  H  HCH2  0   0.225  41.2031  -11.8758   7.3831
 0HT  HG24  H  HCH3  0   0.240  39.0415  -12.6901  10.4294
 0HT  HG25  H  HCH3  0   0.232  37.6821  -13.2390   9.4774
 0HT  HG26  H  HCH3  0   0.226  39.1700  -14.1792   9.5019
 0HT  HD11  H  HCH3  0   0.232  42.5664  -11.6525   9.3989
 0HT  HD12  H  HCH3  0   0.219  41.1238  -10.6627   9.6018
 0HT  HD13  H  HCH3  0   0.224  41.2606  -12.2117  10.4299
 0HT  HN2   H  HNH1  0   0.405  40.6245  -13.8048   5.5766
 0HT  HA3   H  HCH1  0   0.306  39.6626  -16.5694   5.9573
 0HT  HBC1  H  HCH2  0   0.266  41.3611  -15.4762   3.6673
 0HT  HBC2  H  HCH2  0   0.272  40.8268  -17.1328   3.8605
 0HT  HD14  H  HCR6  0   0.250  38.0667  -17.2077   4.3781
 0HT  HD21  H  HCR6  0   0.247  40.1757  -14.2710   2.0876
 0HT  HE1   H  HCR6  0   0.252  36.0118  -16.6973   3.1425
 0HT  HE2   H  HCR6  0   0.252  38.1182  -13.7763   0.8282
 0HT  HZ    H  HCR6  0   0.252  36.0204  -14.9867   1.3516
 0HT  HMC1  H  HCH3  0   0.253  43.6087  -15.0342   8.4867
 0HT  HMC2  H  HCH3  0   0.242  43.2584  -16.7742   8.4204
 0HT  HMC3  H  HCH3  0   0.243  44.2236  -16.0123   7.1365
 0HT  H47   H  HOH1  0   0.435  33.8684   -8.5324   3.5328
 0HT  H48   H  HCH1  0   0.217  35.8230   -7.5960   5.1994

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
 0HT  O     C     single    1.231  0.020  1.231
 0HT  C     CZ    single    1.525  0.020  1.525
 0HT  C     CA    single    1.525  0.021  1.525
 0HT  CZ    HZA   single    0.970  0.020  1.090
 0HT  CZ    HZB   single    0.970  0.020  1.090
 0HT  CZ    N1    single    1.452  0.020  1.452
 0HT  CA    N     single    1.458  0.019  1.458
 0HT  CA    CB    single    1.521  0.033  1.521
 0HT  CA    HA    single    0.970  0.020  0.970
 0HT  N     HN    single    0.890  0.020  1.040
 0HT  N     HNA   single    0.890  0.020  1.040
 0HT  CB    CG    single    1.531  0.020  1.531
 0HT  CB    HB    single    0.970  0.020  1.090
 0HT  CB    HBA   single    0.970  0.020  1.090
 0HT  CG    CD2   single    1.526  0.020  1.526
 0HT  CG    CD1   single    1.526  0.020  1.526
 0HT  CG    HG    single    0.970  0.020  1.090
 0HT  CD2   HD2   single    0.970  0.020  1.090
 0HT  CD2   HD2A  single    0.970  0.020  1.090
 0HT  CD2   HD2B  single    0.970  0.020  1.090
 0HT  CD1   HD1   single    0.970  0.020  1.090
 0HT  CD1   HD1A  single    0.970  0.020  1.090
 0HT  CD1   HD1B  single    0.970  0.020  1.090
 0HT  N1    CA1   single    1.448  0.020  1.448
 0HT  N1    H     single    0.890  0.020  1.040
 0HT  CA1   C1    single    1.529  0.020  1.529
 0HT  CA1   CB1   single    1.538  0.020  1.538
 0HT  CA1   HA1   single    0.970  0.020  1.090
 0HT  C1    O1    double    1.221  0.020  1.221
 0HT  C1    N2    single    1.342  0.020  1.342
 0HT  CB1   CG1   single    1.526  0.020  1.526
 0HT  CB1   CG2   single    1.527  0.020  1.527
 0HT  CB1   HB1   single    0.970  0.020  1.090
 0HT  CG1   HG11  single    0.970  0.020  1.090
 0HT  CG1   HG12  single    0.970  0.020  1.090
 0HT  CG1   HG13  single    0.970  0.020  1.090
 0HT  CG2   HG21  single    0.970  0.020  1.090
 0HT  CG2   HG22  single    0.970  0.020  1.090
 0HT  CG2   HG23  single    0.970  0.020  1.090
 0HT  N2    CA2   single    1.441  0.020  1.441
 0HT  N2    H1    single    0.860  0.020  1.020
 0HT  CA2   C2    single    1.531  0.020  1.531
 0HT  CA2   CB2   single    1.544  0.020  1.544
 0HT  CA2   HA2   single    0.970  0.020  1.090
 0HT  C2    O2    double    1.220  0.020  1.220
 0HT  C2    N3    single    1.347  0.020  1.347
 0HT  CB2   CG11  single    1.530  0.020  1.530
 0HT  CB2   CG21  single    1.527  0.020  1.527
 0HT  CB2   HB2   single    0.970  0.020  1.090
 0HT  CG11  CD11  single    1.523  0.020  1.523
 0HT  CG11  HG14  single    0.970  0.020  1.090
 0HT  CG11  HG15  single    0.970  0.020  1.090
 0HT  CG21  HG24  single    0.970  0.020  1.090
 0HT  CG21  HG25  single    0.970  0.020  1.090
 0HT  CG21  HG26  single    0.970  0.020  1.090
 0HT  CD11  HD11  single    0.970  0.020  1.090
 0HT  CD11  HD12  single    0.970  0.020  1.090
 0HT  CD11  HD13  single    0.970  0.020  1.090
 0HT  N3    CA3   single    1.437  0.020  1.437
 0HT  N3    HN2   single    0.860  0.020  1.020
 0HT  CA3   C3    single    1.525  0.020  1.525
 0HT  CA3   CB3   single    1.536  0.020  1.536
 0HT  CA3   HA3   single    0.970  0.020  1.090
 0HT  C3    O3    double    1.205  0.020  1.205
 0HT  C3    OXT   single    1.318  0.020  1.318
 0HT  CB3   CG3   single    1.504  0.020  1.504
 0HT  CB3   HBC1  single    0.970  0.020  1.090
 0HT  CB3   HBC2  single    0.970  0.020  1.090
 0HT  CG3   CD12  aromatic  1.394  0.020  1.394
 0HT  CG3   CD21  aromatic  1.391  0.020  1.391
 0HT  CD12  CE1   aromatic  1.387  0.020  1.387
 0HT  CD12  HD14  single    0.930  0.020  1.080
 0HT  CD21  CE2   aromatic  1.390  0.020  1.390
 0HT  CD21  HD21  single    0.930  0.020  1.080
 0HT  CE1   CZ1   aromatic  1.390  0.020  1.390
 0HT  CE1   HE1   single    0.930  0.020  1.080
 0HT  CE2   CZ1   aromatic  1.387  0.020  1.387
 0HT  CE2   HE2   single    0.930  0.020  1.080
 0HT  CZ1   HZ    single    0.930  0.020  1.080
 0HT  CM    HMC1  single    0.970  0.020  1.090
 0HT  CM    HMC2  single    0.970  0.020  1.090
 0HT  CM    HMC3  single    0.970  0.020  1.090
 0HT  OXT   CM    single    1.429  0.020  1.429
 0HT  O     H47   single    0.850  0.020  0.980
 0HT  C     H48   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
 0HT  H47   O     C     103.64  3.000
 0HT  H48   C     CA    108.13  3.000
 0HT  H48   C     CZ    106.34  3.000
 0HT  CA    C     CZ    112.91  3.000
 0HT  H48   C     O     108.41  3.000
 0HT  CA    C     O     120.80  1.700
 0HT  CZ    C     O     111.34  3.000
 0HT  HZB   CZ    HZA   106.09  3.000
 0HT  HZB   CZ    N1    112.00  3.000
 0HT  HZA   CZ    N1    109.57  3.000
 0HT  N1    CZ    C     112.13  3.000
 0HT  HZB   CZ    C     109.17  3.000
 0HT  HZA   CZ    C     107.60  3.000
 0HT  HA    CA    CB    109.00  3.000
 0HT  HA    CA    N     110.00  3.000
 0HT  CB    CA    N     110.40  1.500
 0HT  HA    CA    C     110.00  3.000
 0HT  CB    CA    C     110.50  1.500
 0HT  N     CA    C     111.00  2.800
 0HT  HNA   N     HN    107.63  3.000
 0HT  HNA   N     CA    109.27  3.000
 0HT  HN    N     CA    111.41  3.000
 0HT  HBA   CB    HB    106.34  3.000
 0HT  HBA   CB    CG    108.12  3.000
 0HT  HB    CB    CG    108.96  3.000
 0HT  HBA   CB    CA    107.76  3.000
 0HT  HB    CB    CA    108.71  3.000
 0HT  CG    CB    CA    116.49  3.000
 0HT  HG    CG    CD1   107.00  3.000
 0HT  HG    CG    CD2   108.17  3.000
 0HT  CD1   CG    CD2   110.51  3.000
 0HT  HG    CG    CB    109.13  3.000
 0HT  CD1   CG    CB    109.60  3.000
 0HT  CD2   CG    CB    112.26  3.000
 0HT  HD2B  CD2   HD2A  107.67  3.000
 0HT  HD2B  CD2   HD2   107.31  3.000
 0HT  HD2A  CD2   HD2   107.67  3.000
 0HT  HD2B  CD2   CG    112.28  3.000
 0HT  HD2A  CD2   CG    110.76  3.000
 0HT  HD2   CD2   CG    110.95  3.000
 0HT  HD1B  CD1   HD1A  107.68  3.000
 0HT  HD1B  CD1   HD1   107.65  3.000
 0HT  HD1A  CD1   HD1   107.81  3.000
 0HT  HD1B  CD1   CG    110.84  3.000
 0HT  HD1A  CD1   CG    111.43  3.000
 0HT  HD1   CD1   CG    111.26  3.000
 0HT  H     N1    CA1   109.16  3.000
 0HT  H     N1    CZ    107.99  3.000
 0HT  CA1   N1    CZ    113.91  3.000
 0HT  HA1   CA1   CB1   107.31  3.000
 0HT  HA1   CA1   C1    108.98  3.000
 0HT  CB1   CA1   C1    109.73  3.000
 0HT  HA1   CA1   N1    111.64  3.000
 0HT  CB1   CA1   N1    111.51  3.000
 0HT  C1    CA1   N1    107.66  3.000
 0HT  N2    C1    O1    122.25  3.000
 0HT  N2    C1    CA1   115.72  3.000
 0HT  O1    C1    CA1   122.02  3.000
 0HT  HB1   CB1   CG2   108.57  3.000
 0HT  HB1   CB1   CG1   108.72  3.000
 0HT  CG2   CB1   CG1   109.59  3.000
 0HT  HB1   CB1   CA1   107.47  3.000
 0HT  CG2   CB1   CA1   111.51  3.000
 0HT  CG1   CB1   CA1   110.90  3.000
 0HT  HG13  CG1   HG12  107.80  3.000
 0HT  HG13  CG1   HG11  107.52  3.000
 0HT  HG12  CG1   HG11  107.15  3.000
 0HT  HG13  CG1   CB1   111.02  3.000
 0HT  HG12  CG1   CB1   112.85  3.000
 0HT  HG11  CG1   CB1   110.27  3.000
 0HT  HG23  CG2   HG22  108.05  3.000
 0HT  HG23  CG2   HG21  106.48  3.000
 0HT  HG22  CG2   HG21  107.57  3.000
 0HT  HG23  CG2   CB1   113.36  3.000
 0HT  HG22  CG2   CB1   111.03  3.000
 0HT  HG21  CG2   CB1   110.09  3.000
 0HT  H1    N2    CA2   119.26  3.000
 0HT  H1    N2    C1    118.86  3.000
 0HT  CA2   N2    C1    121.87  3.000
 0HT  HA2   CA2   CB2   107.10  3.000
 0HT  HA2   CA2   C2    108.87  3.000
 0HT  CB2   CA2   C2    112.72  3.000
 0HT  HA2   CA2   N2    107.97  3.000
 0HT  CB2   CA2   N2    110.14  3.000
 0HT  C2    CA2   N2    109.88  3.000
 0HT  N3    C2    O2    123.38  3.000
 0HT  N3    C2    CA2   115.16  3.000
 0HT  O2    C2    CA2   121.45  3.000
 0HT  HB2   CB2   CG21  108.19  3.000
 0HT  HB2   CB2   CG11  107.34  3.000
 0HT  CG21  CB2   CG11  111.60  3.000
 0HT  HB2   CB2   CA2   104.46  3.000
 0HT  CG21  CB2   CA2   113.79  3.000
 0HT  CG11  CB2   CA2   110.97  3.000
 0HT  HG15  CG11  HG14  106.27  3.000
 0HT  HG15  CG11  CD11  108.80  3.000
 0HT  HG14  CG11  CD11  109.35  3.000
 0HT  HG15  CG11  CB2   109.01  3.000
 0HT  HG14  CG11  CB2   109.67  3.000
 0HT  CD11  CG11  CB2   113.48  3.000
 0HT  HG26  CG21  HG25  107.61  3.000
 0HT  HG26  CG21  HG24  107.61  3.000
 0HT  HG25  CG21  HG24  106.62  3.000
 0HT  HG26  CG21  CB2   111.48  3.000
 0HT  HG25  CG21  CB2   112.99  3.000
 0HT  HG24  CG21  CB2   110.26  3.000
 0HT  HD13  CD11  HD12  107.70  3.000
 0HT  HD13  CD11  HD11  107.22  3.000
 0HT  HD12  CD11  HD11  107.65  3.000
 0HT  HD13  CD11  CG11  112.17  3.000
 0HT  HD12  CD11  CG11  111.26  3.000
 0HT  HD11  CD11  CG11  110.63  3.000
 0HT  HN2   N3    CA3   118.00  3.000
 0HT  HN2   N3    C2    118.67  3.000
 0HT  CA3   N3    C2    123.30  3.000
 0HT  HA3   CA3   CB3   108.70  3.000
 0HT  HA3   CA3   C3    105.32  3.000
 0HT  CB3   CA3   C3    109.62  3.000
 0HT  HA3   CA3   N3    106.99  3.000
 0HT  CB3   CA3   N3    111.97  3.000
 0HT  C3    CA3   N3    113.88  3.000
 0HT  OXT   C3    O3    124.15  3.000
 0HT  OXT   C3    CA3   113.36  3.000
 0HT  O3    C3    CA3   122.48  3.000
 0HT  HBC2  CB3   HBC1  106.59  3.000
 0HT  HBC2  CB3   CG3   109.69  3.000
 0HT  HBC1  CB3   CG3   109.62  3.000
 0HT  HBC2  CB3   CA3   108.16  3.000
 0HT  HBC1  CB3   CA3   109.34  3.000
 0HT  CG3   CB3   CA3   113.22  3.000
 0HT  CD21  CG3   CD12  118.40  3.000
 0HT  CD21  CG3   CB3   120.45  3.000
 0HT  CD12  CG3   CB3   121.13  3.000
 0HT  HD14  CD12  CE1   119.11  3.000
 0HT  HD14  CD12  CG3   120.08  3.000
 0HT  CE1   CD12  CG3   120.80  3.000
 0HT  HD21  CD21  CE2   119.61  3.000
 0HT  HD21  CD21  CG3   119.36  3.000
 0HT  CE2   CD21  CG3   121.03  3.000
 0HT  HE1   CE1   CZ1   120.03  3.000
 0HT  HE1   CE1   CD12  119.72  3.000
 0HT  CZ1   CE1   CD12  120.25  3.000
 0HT  HE2   CE2   CZ1   120.18  3.000
 0HT  HE2   CE2   CD21  119.77  3.000
 0HT  CZ1   CE2   CD21  120.06  3.000
 0HT  HZ    CZ1   CE2   120.33  3.000
 0HT  HZ    CZ1   CE1   120.21  3.000
 0HT  CE2   CZ1   CE1   119.46  3.000
 0HT  HMC3  CM    HMC2  109.34  3.000
 0HT  HMC3  CM    HMC1  109.56  3.000
 0HT  HMC2  CM    HMC1  109.47  3.000
 0HT  HMC3  CM    OXT   111.32  3.000
 0HT  HMC2  CM    OXT   111.30  3.000
 0HT  HMC1  CM    OXT   105.78  3.000
 0HT  CM    OXT   C3    117.74  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
 0HT  CONST_01  CZ1   CE1   CD12  CG3      0.00   0.0  0
 0HT  CONST_02  CZ1   CE2   CD21  CG3      0.00   0.0  0
 0HT  CONST_03  CE2   CD21  CG3   CD12     0.00   0.0  0
 0HT  CONST_04  CE2   CZ1   CE1   CD12     0.00   0.0  0
 0HT  CONST_05  CE1   CD12  CG3   CD21     0.00   0.0  0
 0HT  CONST_06  CE1   CZ1   CE2   CD21     0.00   0.0  0
 0HT  CONST_07  CE1   CD12  CG3   CB3    180.00   0.0  0
 0HT  CONST_08  CE2   CD21  CG3   CB3    180.00   0.0  0
 0HT  CONST_09  HE1   CE1   CD12  CG3    180.00   0.0  0
 0HT  CONST_10  HE2   CE2   CD21  CG3    180.00   0.0  0
 0HT  CONST_11  HD21  CD21  CG3   CD12   180.00   0.0  0
 0HT  CONST_12  HZ    CZ1   CE1   CD12   180.00   0.0  0
 0HT  CONST_13  HD14  CD12  CG3   CD21   180.00   0.0  0
 0HT  CONST_14  CA2   N2    C1    CA1    180.00   0.0  0
 0HT  CONST_15  CA2   N2    C1    O1       0.00   0.0  0
 0HT  CONST_16  CA3   N3    C2    CA2    180.00   0.0  0
 0HT  CONST_17  CA3   N3    C2    O2       0.00   0.0  0
 0HT  CONST_18  H1    N2    C1    CA1      0.00   0.0  0
 0HT  CONST_19  HN2   N3    C2    CA2      0.00   0.0  0
 0HT  Var_01    CD12  CG3   CB3   CA3    -59.06  30.0  2
 0HT  Var_02    CA1   N1    CZ    C      176.38  30.0  3
 0HT  Var_03    CD2   CG    CB    CA     -56.40  30.0  3
 0HT  Var_04    HD2   CD2   CG    CB    -176.79  30.0  3
 0HT  Var_05    HD1   CD1   CG    CB    -177.09  30.0  3
 0HT  Var_06    HG11  CG1   CB1   CA1    177.51  30.0  3
 0HT  Var_07    HG21  CG2   CB1   CA1   -176.14  30.0  3
 0HT  Var_08    HD11  CD11  CG11  CB2   -175.39  30.0  3
 0HT  Var_09    HMC1  CM    OXT   C3     178.57  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
 0HT  chir_01  C    O    CZ    CA    negativ
 0HT  chir_02  CA   N    CB    C     negativ
 0HT  chir_03  CA1  N1   C1    CB1   positiv
 0HT  chir_04  CA2  N2   C2    CB2   positiv
 0HT  chir_05  CB2  CA2  CG11  CG21  positiv
 0HT  chir_06  CA3  N3   C3    CB3   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
 0HT  plan-1  CB3   0.020
 0HT  plan-1  CG3   0.020
 0HT  plan-1  CD12  0.020
 0HT  plan-1  CD21  0.020
 0HT  plan-1  CE1   0.020
 0HT  plan-1  CE2   0.020
 0HT  plan-1  CZ1   0.020
 0HT  plan-1  HD14  0.020
 0HT  plan-1  HD21  0.020
 0HT  plan-1  HE1   0.020
 0HT  plan-1  HE2   0.020
 0HT  plan-1  HZ    0.020
 0HT  plan-2  CA1   0.020
 0HT  plan-2  C1    0.020
 0HT  plan-2  O1    0.020
 0HT  plan-2  N2    0.020
 0HT  plan-2  CA2   0.020
 0HT  plan-2  H1    0.020
 0HT  plan-3  CA2   0.020
 0HT  plan-3  C2    0.020
 0HT  plan-3  O2    0.020
 0HT  plan-3  N3    0.020
 0HT  plan-3  CA3   0.020
 0HT  plan-3  HN2   0.020
 0HT  plan-4  CA3   0.020
 0HT  plan-4  C3    0.020
 0HT  plan-4  O3    0.020
 0HT  plan-4  OXT   0.020

