# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:54:33 2022
#   Inital geometry file: a 204 line input string
#   Ligand name: methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)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
 PSI  PSI  'methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate'  peptide  88  41  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PSI
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
 PSI  N     N  NH2   0  -0.790  -13.7957  14.5437  35.6674
 PSI  CA    C  CH1   0  -0.208  -12.4708  14.6261  35.0879
 PSI  C     C  C     0   0.546  -12.4515  15.6697  33.9774
 PSI  O     O  O     0  -0.477  -13.4294  15.9375  33.2995
 PSI  CB    C  CH3   0  -0.662  -12.0949  13.2790  34.4704
 PSI  N1    N  NH1   0  -0.624  -11.2499  16.2449  33.7720
 PSI  CA1   C  CH1   0  -0.209  -10.9754  17.0289  32.5961
 PSI  C1    C  C     0   0.550  -10.8868  16.1274  31.3595
 PSI  O1    O  O     0  -0.483  -10.3857  15.0164  31.4243
 PSI  CB1   C  CH3   0  -0.677   -9.6567  17.7762  32.7644
 PSI  C3    C  C     0   0.530   -8.0962  17.3403  26.0867
 PSI  O2    O  O     0  -0.485   -7.4548  16.3011  26.0297
 PSI  CA3   C  CH2   0  -0.583   -8.2355  18.1206  27.3759
 PSI  C2    C  CH1   0   0.034  -10.4919  17.0519  27.9564
 PSI  OS    O  OH1   0  -0.676  -11.2700  18.2271  27.8617
 PSI  CA2   C  CH1   0  -0.091  -11.2171  16.1037  28.9118
 PSI  N2    N  NH1   0  -0.628  -11.3404  16.6892  30.2286
 PSI  CB2   C  CH2   0  -0.509  -12.5851  15.6840  28.3553
 PSI  CG    C  CR6   0   0.148  -13.2264  14.5807  29.1491
 PSI  CD1   C  CR16  0  -0.300  -12.7112  13.2851  29.1043
 PSI  CD2   C  CR16  0  -0.321  -14.3395  14.8217  29.9475
 PSI  CE1   C  CR16  0  -0.239  -13.2933  12.2596  29.8339
 PSI  CE2   C  CR16  0  -0.237  -14.9293  13.7976  30.6795
 PSI  CZ    C  CR16  0  -0.272  -14.4074  12.5134  30.6264
 PSI  N4    N  NH1   0  -0.626   -8.7759  17.8362  25.0335
 PSI  CA4   C  CH1   0  -0.175   -8.8517  17.1715  23.7517
 PSI  C4    C  C     0   0.581   -7.7173  17.7208  22.8845
 PSI  O3    O  O     0  -0.474   -7.7367  18.8654  22.4704
 PSI  CB3   C  CH1   0  -0.256  -10.2209  17.3750  23.0961
 PSI  CG1   C  CH3   0  -0.672  -10.2736  16.6483  21.7558
 PSI  CG2   C  CH3   0  -0.658  -11.3393  16.8845  24.0110
 PSI  N5    N  NH1   0  -0.650   -6.7040  16.8597  22.6662
 PSI  CA5   C  CH1   0  -0.237   -5.4405  17.2170  22.0789
 PSI  C5    C  C     0   0.566   -4.8516  18.4532  22.7445
 PSI  O4    O  O     0  -0.396   -5.1587  18.8583  23.8269
 PSI  CB4   C  CH1   0  -0.262   -5.3939  17.2190  20.5401
 PSI  CG11  C  CH3   0  -0.654   -6.4923  17.9926  19.8149
 PSI  CG21  C  CH3   0  -0.304   -4.0506  17.7363  20.1318
 PSI  C6    C  CH3   0   0.029   -3.3831  18.5900  20.8878
 PSI  O5    O  O2    0  -0.434   -3.8384  19.0559  22.1010
 PSI  H     H  HNH2  0   0.349  -13.7996  13.8116  36.3665
 PSI  H2    H  HNH2  0   0.347  -14.0144  15.3991  36.1630
 PSI  HA    H  HCH1  0   0.231  -11.6934  14.8883  35.8211
 PSI  HB1   H  HCH3  0   0.234  -11.1057  13.3141  34.0156
 PSI  HB2   H  HCH3  0   0.242  -12.0818  12.5027  35.2366
 PSI  HB3   H  HCH3  0   0.231  -12.8174  12.9916  33.7052
 PSI  H1    H  HNH1  0   0.399  -10.4622  15.9249  34.3149
 PSI  HA1   H  HCH1  0   0.268  -11.7779  17.7584  32.4635
 PSI  HB11  H  HCH3  0   0.254   -9.4384  18.3745  31.8809
 PSI  HB21  H  HCH3  0   0.255   -9.7087  18.4449  33.6228
 PSI  HB31  H  HCH3  0   0.239   -8.8292  17.0817  32.9163
 PSI  HA3   H  HCH2  0   0.279   -7.2363  18.2896  27.7815
 PSI  HM2   H  HCH2  0   0.253   -9.0685  17.8908  29.3420
 PSI  HA2   H  HCH1  0   0.269  -10.5951  15.2122  29.0067
 PSI  H3    H  HNH1  0   0.397  -11.7741  17.5983  30.2847
 PSI  HB12  H  HCH2  0   0.254  -13.2490  16.5496  28.3178
 PSI  HB22  H  HCH2  0   0.250  -12.4406  15.3535  27.3223
 PSI  HD1   H  HCR6  0   0.244  -11.8464  13.0758  28.4844
 PSI  HD2   H  HCR6  0   0.243  -14.7565  15.8209  29.9928
 PSI  HE1   H  HCR6  0   0.250  -12.8807  11.2600  29.7816
 PSI  HE2   H  HCR6  0   0.250  -15.7974  14.0054  31.2919
 PSI  HZ    H  HCR6  0   0.250  -14.8656  11.7137  31.1942
 PSI  HC    H  HCH1  0   0.226  -10.4644  16.5300  26.9885
 PSI  HOS   H  HOH1  0   0.458  -10.9439  18.7781  27.1448
 PSI  HM3   H  HCH2  0   0.237   -8.5588  16.3844  28.6040
 PSI  HA31  H  HCH2  0   0.251   -8.6687  19.1091  27.2056
 PSI  H5    H  HNH1  0   0.405   -9.2319  18.7316  25.1215
 PSI  HA4   H  HCH1  0   0.268   -8.7152  16.1011  23.9261
 PSI  HB    H  HCH1  0   0.235  -10.3600  18.4467  22.9182
 PSI  HG11  H  HCH3  0   0.240  -11.2546  16.7710  21.2967
 PSI  HG12  H  HCH3  0   0.244   -9.5359  17.0235  21.0452
 PSI  HG13  H  HCH3  0   0.223  -10.0996  15.5781  21.8870
 PSI  HG21  H  HCH3  0   0.236  -12.3064  17.0035  23.5215
 PSI  HG22  H  HCH3  0   0.219  -11.2157  15.8250  24.2477
 PSI  HG23  H  HCH3  0   0.235  -11.3809  17.4345  24.9508
 PSI  H6    H  HNH1  0   0.410   -6.7518  15.9589  23.1135
 PSI  HA5   H  HCH1  0   0.331   -4.7432  16.4248  22.3799
 PSI  HB4   H  HCH1  0   0.269   -5.4737  16.1717  20.2369
 PSI  HG14  H  HCH3  0   0.239   -6.3332  17.9099  18.7390
 PSI  HG15  H  HCH3  0   0.245   -7.4788  17.5842  20.0299
 PSI  HG16  H  HCH3  0   0.229   -6.4872  19.0491  20.0757
 PSI  HG24  H  HCH3  0   0.276   -3.6262  17.4478  19.1797
 PSI  HG25  H  HCH3  0  -0.002   -4.6555  21.2977  18.4592
 PSI  HG26  H  HCH3  0   0.002   -2.3680  15.5783  21.9426
 PSI  H22   H  HCH3  0   0.288   -2.4268  19.0256  20.6357
 PSI  H31   H  HCH3  0   0.001   -2.4512  15.0363  22.4453
 PSI  H7    H  HCH3  0  -0.001   -4.3165  20.7066  18.7573
 PSI  CM    C  CH2   0  -0.462   -9.0591  17.3344  28.4018

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
 PSI  N     CA    single    1.458  0.019  1.458
 PSI  N     H     single    0.860  0.020  0.860
 PSI  N     H2    single    0.890  0.020  1.040
 PSI  CA    C     single    1.525  0.021  1.525
 PSI  CA    CB    single    1.521  0.033  1.521
 PSI  CA    HA    single    0.970  0.020  0.970
 PSI  C     O     double    1.231  0.020  1.231
 PSI  CB    HB1   single    0.970  0.020  1.090
 PSI  CB    HB2   single    0.970  0.020  1.090
 PSI  CB    HB3   single    0.970  0.020  1.090
 PSI  N1    CA1   single    1.440  0.020  1.440
 PSI  N1    H1    single    0.890  0.020  1.040
 PSI  CA1   C1    single    1.533  0.020  1.533
 PSI  CA1   CB1   single    1.525  0.020  1.525
 PSI  CA1   HA1   single    0.970  0.020  1.090
 PSI  C1    O1    double    1.220  0.020  1.220
 PSI  CB1   HB11  single    0.970  0.020  1.090
 PSI  CB1   HB21  single    0.970  0.020  1.090
 PSI  CB1   HB31  single    0.970  0.020  1.090
 PSI  N2    CA2   single    1.446  0.020  1.446
 PSI  N2    H3    single    0.860  0.020  1.020
 PSI  CA2   C2    single    1.529  0.020  1.529
 PSI  CA2   CB2   single    1.535  0.020  1.535
 PSI  CA2   HA2   single    0.970  0.020  1.090
 PSI  C2    OS    single    1.413  0.020  1.413
 PSI  C2    CM    single    1.527  0.020  1.527
 PSI  C2    HC    single    0.970  0.020  1.090
 PSI  OS    HOS   single    0.850  0.020  0.980
 PSI  CB2   CG    single    1.503  0.020  1.503
 PSI  CB2   HB12  single    0.970  0.020  1.090
 PSI  CB2   HB22  single    0.970  0.020  1.090
 PSI  CG    CD1   aromatic  1.395  0.020  1.395
 PSI  CG    CD2   aromatic  1.391  0.020  1.391
 PSI  CD1   CE1   aromatic  1.387  0.020  1.387
 PSI  CD1   HD1   single    0.930  0.020  1.080
 PSI  CD2   CE2   aromatic  1.390  0.020  1.390
 PSI  CD2   HD2   single    0.930  0.020  1.080
 PSI  CE1   CZ    aromatic  1.391  0.020  1.391
 PSI  CE1   HE1   single    0.930  0.020  1.080
 PSI  CE2   CZ    aromatic  1.387  0.020  1.387
 PSI  CE2   HE2   single    0.930  0.020  1.080
 PSI  CZ    HZ    single    0.930  0.020  1.080
 PSI  CM    HM2   single    0.970  0.020  1.090
 PSI  CM    HM3   single    0.970  0.020  1.090
 PSI  CA3   C3    single    1.513  0.020  1.513
 PSI  CA3   HA3   single    0.970  0.020  1.090
 PSI  C3    O2    double    1.223  0.020  1.223
 PSI  N4    CA4   single    1.446  0.020  1.446
 PSI  N4    H5    single    0.860  0.020  1.020
 PSI  CA4   C4    single    1.530  0.020  1.530
 PSI  CA4   CB3   single    1.532  0.020  1.532
 PSI  CA4   HA4   single    0.970  0.020  1.090
 PSI  C4    O3    double    1.217  0.020  1.217
 PSI  CB3   CG1   single    1.526  0.020  1.526
 PSI  CB3   CG2   single    1.526  0.020  1.526
 PSI  CB3   HB    single    0.970  0.020  1.090
 PSI  CG1   HG11  single    0.970  0.020  1.090
 PSI  CG1   HG12  single    0.970  0.020  1.090
 PSI  CG1   HG13  single    0.970  0.020  1.090
 PSI  CG2   HG21  single    0.970  0.020  1.090
 PSI  CG2   HG22  single    0.970  0.020  1.090
 PSI  CG2   HG23  single    0.970  0.020  1.090
 PSI  N5    CA5   single    1.438  0.020  1.438
 PSI  N5    H6    single    0.860  0.020  1.020
 PSI  CA5   C5    single    1.523  0.020  1.523
 PSI  CA5   CB4   single    1.540  0.020  1.540
 PSI  CA5   HA5   single    0.970  0.020  1.090
 PSI  C5    O4    double    1.196  0.020  1.196
 PSI  CB4   CG11  single    1.527  0.020  1.527
 PSI  CB4   CG21  single    1.496  0.020  1.496
 PSI  CB4   HB4   single    0.970  0.020  1.090
 PSI  CG11  HG14  single    0.970  0.020  1.090
 PSI  CG11  HG15  single    0.970  0.020  1.090
 PSI  CG11  HG16  single    0.970  0.020  1.090
 PSI  CG21  HG24  single    0.970  0.020  1.090
 PSI  CG21  HG25  single    0.970  0.020  1.090
 PSI  C6    O5    single    1.377  0.020  1.377
 PSI  C6    H22   single    0.970  0.020  1.090
 PSI  C6    H31   single    0.970  0.020  1.090
 PSI  C     N1    single    1.348  0.020  1.348
 PSI  C1    N2    single    1.342  0.020  1.342
 PSI  CM    CA3   single    1.533  0.020  1.533
 PSI  C3    N4    single    1.348  0.020  1.348
 PSI  C4    N5    single    1.348  0.020  1.348
 PSI  C5    O5    single    1.343  0.020  1.343
 PSI  CA3   HA31  single    0.970  0.020  1.090
 PSI  HG26  CG21  single    0.970  0.020  1.090
 PSI  H7    C6    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
 PSI  H2    N     H     105.79  3.000
 PSI  H2    N     CA    110.20  3.000
 PSI  H     N     CA    114.00  3.000
 PSI  HA    CA    CB    109.00  3.000
 PSI  HA    CA    C     110.00  3.000
 PSI  CB    CA    C     110.50  1.500
 PSI  HA    CA    N     110.00  3.000
 PSI  CB    CA    N     110.40  1.500
 PSI  C     CA    N     111.00  2.800
 PSI  N1    C     O     122.44  3.000
 PSI  N1    C     CA    114.49  3.000
 PSI  O     C     CA    120.80  1.700
 PSI  HB3   CB    HB2   108.25  3.000
 PSI  HB3   CB    HB1   108.48  3.000
 PSI  HB2   CB    HB1   107.78  3.000
 PSI  HB3   CB    CA    110.65  3.000
 PSI  HB2   CB    CA    110.26  3.000
 PSI  HB1   CB    CA    111.32  3.000
 PSI  H1    N1    CA1   117.61  3.000
 PSI  H1    N1    C     118.61  3.000
 PSI  CA1   N1    C     121.79  3.000
 PSI  HA1   CA1   CB1   108.75  3.000
 PSI  HA1   CA1   C1    109.71  3.000
 PSI  CB1   CA1   C1    109.10  3.000
 PSI  HA1   CA1   N1    108.82  3.000
 PSI  CB1   CA1   N1    109.97  3.000
 PSI  C1    CA1   N1    110.46  3.000
 PSI  N2    C1    O1    124.38  3.000
 PSI  N2    C1    CA1   114.47  3.000
 PSI  O1    C1    CA1   121.08  3.000
 PSI  HB31  CB1   HB21  108.50  3.000
 PSI  HB31  CB1   HB11  108.10  3.000
 PSI  HB21  CB1   HB11  108.15  3.000
 PSI  HB31  CB1   CA1   111.06  3.000
 PSI  HB21  CB1   CA1   110.28  3.000
 PSI  HB11  CB1   CA1   110.67  3.000
 PSI  N4    C3    CA3   115.44  3.000
 PSI  N4    C3    O2    122.74  3.000
 PSI  CA3   C3    O2    121.75  3.000
 PSI  HA31  CA3   HA3   106.30  3.000
 PSI  HA31  CA3   CM    110.82  3.000
 PSI  HA3   CA3   CM    108.82  3.000
 PSI  HA31  CA3   C3    111.73  3.000
 PSI  CM    CA3   C3    110.81  3.000
 PSI  HA3   CA3   C3    108.19  3.000
 PSI  HC    C2    CA2   105.52  3.000
 PSI  HC    C2    OS    110.45  3.000
 PSI  CA2   C2    OS    107.25  3.000
 PSI  HC    C2    CM    108.72  3.000
 PSI  OS    C2    CM    112.49  3.000
 PSI  CA2   C2    CM    112.19  3.000
 PSI  HOS   OS    C2    109.88  3.000
 PSI  HA2   CA2   CB2   108.43  3.000
 PSI  HA2   CA2   N2    107.46  3.000
 PSI  CB2   CA2   N2    111.39  3.000
 PSI  HA2   CA2   C2    106.89  3.000
 PSI  CB2   CA2   C2    111.45  3.000
 PSI  N2    CA2   C2    111.00  3.000
 PSI  H3    N2    CA2   116.87  3.000
 PSI  H3    N2    C1    118.41  3.000
 PSI  CA2   N2    C1    124.69  3.000
 PSI  HB22  CB2   HB12  106.70  3.000
 PSI  HB22  CB2   CG    109.47  3.000
 PSI  HB12  CB2   CG    109.92  3.000
 PSI  HB22  CB2   CA2   107.89  3.000
 PSI  HB12  CB2   CA2   109.73  3.000
 PSI  CG    CB2   CA2   112.92  3.000
 PSI  CD2   CG    CD1   118.36  3.000
 PSI  CD2   CG    CB2   121.16  3.000
 PSI  CD1   CG    CB2   120.48  3.000
 PSI  HD1   CD1   CE1   119.53  3.000
 PSI  HD1   CD1   CG    119.48  3.000
 PSI  CE1   CD1   CG    120.99  3.000
 PSI  HD2   CD2   CE2   119.61  3.000
 PSI  HD2   CD2   CG    119.45  3.000
 PSI  CE2   CD2   CG    120.94  3.000
 PSI  HE1   CE1   CZ    120.09  3.000
 PSI  HE1   CE1   CD1   119.83  3.000
 PSI  CZ    CE1   CD1   120.08  3.000
 PSI  HE2   CE2   CZ    120.07  3.000
 PSI  HE2   CE2   CD2   119.78  3.000
 PSI  CZ    CE2   CD2   120.15  3.000
 PSI  HZ    CZ    CE2   120.30  3.000
 PSI  HZ    CZ    CE1   120.22  3.000
 PSI  CE2   CZ    CE1   119.49  3.000
 PSI  H5    N4    CA4   117.50  3.000
 PSI  H5    N4    C3    119.10  3.000
 PSI  CA4   N4    C3    123.36  3.000
 PSI  HA4   CA4   CB3   108.07  3.000
 PSI  HA4   CA4   C4    110.45  3.000
 PSI  CB3   CA4   C4    111.87  3.000
 PSI  HA4   CA4   N4    107.59  3.000
 PSI  CB3   CA4   N4    111.42  3.000
 PSI  C4    CA4   N4    107.37  3.000
 PSI  N5    C4    O3    123.89  3.000
 PSI  N5    C4    CA4   114.83  3.000
 PSI  O3    C4    CA4   121.24  3.000
 PSI  HB    CB3   CG2   108.60  3.000
 PSI  HB    CB3   CG1   108.60  3.000
 PSI  CG2   CB3   CG1   110.38  3.000
 PSI  HB    CB3   CA4   108.25  3.000
 PSI  CG2   CB3   CA4   110.85  3.000
 PSI  CG1   CB3   CA4   110.10  3.000
 PSI  HG13  CG1   HG12  107.91  3.000
 PSI  HG13  CG1   HG11  107.71  3.000
 PSI  HG12  CG1   HG11  107.19  3.000
 PSI  HG13  CG1   CB3   110.84  3.000
 PSI  HG12  CG1   CB3   112.65  3.000
 PSI  HG11  CG1   CB3   110.33  3.000
 PSI  HG23  CG2   HG22  107.87  3.000
 PSI  HG23  CG2   HG21  107.35  3.000
 PSI  HG22  CG2   HG21  107.67  3.000
 PSI  HG23  CG2   CB3   112.50  3.000
 PSI  HG22  CG2   CB3   111.02  3.000
 PSI  HG21  CG2   CB3   110.23  3.000
 PSI  H6    N5    CA5   116.44  3.000
 PSI  H6    N5    C4    117.64  3.000
 PSI  CA5   N5    C4    124.61  3.000
 PSI  HA5   CA5   CB4   104.82  3.000
 PSI  HA5   CA5   C5    102.74  3.000
 PSI  CB4   CA5   C5    115.10  3.000
 PSI  HA5   CA5   N5    105.48  3.000
 PSI  CB4   CA5   N5    115.79  3.000
 PSI  C5    CA5   N5    111.28  3.000
 PSI  O5    C5    O4    118.39  3.000
 PSI  O5    C5    CA5   116.53  3.000
 PSI  O4    C5    CA5   124.85  3.000
 PSI  HB4   CB4   CG21  108.73  3.000
 PSI  HB4   CB4   CG11  107.53  3.000
 PSI  CG21  CB4   CG11  109.95  3.000
 PSI  HB4   CB4   CA5   105.89  3.000
 PSI  CG21  CB4   CA5   107.48  3.000
 PSI  CG11  CB4   CA5   116.98  3.000
 PSI  HG16  CG11  HG15  108.72  3.000
 PSI  HG16  CG11  HG14  108.02  3.000
 PSI  HG15  CG11  HG14  107.37  3.000
 PSI  HG16  CG11  CB4   112.01  3.000
 PSI  HG15  CG11  CB4   111.59  3.000
 PSI  HG14  CG11  CB4   108.97  3.000
 PSI  HG26  CG21  HG25  153.92  3.000
 PSI  HG26  CG21  HG24   96.27  3.000
 PSI  HG25  CG21  HG24   85.89  3.000
 PSI  HG26  CG21  CB4    94.73  3.000
 PSI  HG25  CG21  CB4   106.71  3.000
 PSI  HG24  CG21  CB4   120.02  3.000
 PSI  H7    C6    H31   158.93  3.000
 PSI  H7    C6    H22    80.40  3.000
 PSI  H31   C6    H22   104.09  3.000
 PSI  H7    C6    O5    105.72  3.000
 PSI  H31   C6    O5     91.99  3.000
 PSI  H22   C6    O5    111.21  3.000
 PSI  C6    O5    C5    121.32  3.000
 PSI  HM3   CM    HM2   106.71  3.000
 PSI  HM3   CM    C2    108.83  3.000
 PSI  HM2   CM    C2    109.70  3.000
 PSI  HM3   CM    CA3   108.90  3.000
 PSI  HM2   CM    CA3   108.63  3.000
 PSI  C2    CM    CA3   113.83  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
 PSI  CONST_01  CZ    CE1   CD1  CG      0.00   0.0  0
 PSI  CONST_02  CZ    CE2   CD2  CG      0.00   0.0  0
 PSI  CONST_03  CE2   CD2   CG   CD1     0.00   0.0  0
 PSI  CONST_04  CE2   CZ    CE1  CD1     0.00   0.0  0
 PSI  CONST_05  CE1   CD1   CG   CD2     0.00   0.0  0
 PSI  CONST_06  CE1   CZ    CE2  CD2     0.00   0.0  0
 PSI  CONST_07  CE1   CD1   CG   CB2   180.00   0.0  0
 PSI  CONST_08  CE2   CD2   CG   CB2   180.00   0.0  0
 PSI  CONST_09  HE1   CE1   CD1  CG    180.00   0.0  0
 PSI  CONST_10  HE2   CE2   CD2  CG    180.00   0.0  0
 PSI  CONST_11  HD2   CD2   CG   CD1   180.00   0.0  0
 PSI  CONST_12  HZ    CZ    CE1  CD1   180.00   0.0  0
 PSI  CONST_13  HD1   CD1   CG   CD2   180.00   0.0  0
 PSI  CONST_14  CA1   N1    C    CA    180.00   0.0  0
 PSI  CONST_15  CA1   N1    C    O       0.00   0.0  0
 PSI  CONST_16  CA2   N2    C1   CA1   180.00   0.0  0
 PSI  CONST_17  CA2   N2    C1   O1      0.00   0.0  0
 PSI  CONST_18  CA4   N4    C3   O2      0.00   0.0  0
 PSI  CONST_19  CA4   N4    C3   CA3   180.00   0.0  0
 PSI  CONST_20  CA5   N5    C4   CA4   180.00   0.0  0
 PSI  CONST_21  CA5   N5    C4   O3      0.00   0.0  0
 PSI  CONST_22  H1    N1    C    CA      0.00   0.0  0
 PSI  CONST_23  H3    N2    C1   CA1     0.00   0.0  0
 PSI  CONST_24  H5    N4    C3   O2    180.00   0.0  0
 PSI  CONST_25  H6    N5    C4   CA4     0.00   0.0  0
 PSI  Var_01    CD1   CG    CB2  CA2   -70.80  30.0  2
 PSI  Var_02    C2    CM    CA3  C3    -62.03  30.0  2
 PSI  Var_03    CM    CA3   C3   O2    -67.06  30.0  1
 PSI  Var_04    HG11  CG1   CB3  CA4   178.66  30.0  3
 PSI  Var_05    HG21  CG2   CB3  CA4  -178.13  30.0  3
 PSI  Var_06    HG14  CG11  CB4  CA5   179.85  30.0  3
 PSI  Var_07    HG24  CG21  CB4  CA5   153.82  30.0  3
 PSI  Var_08    H22   C6    O5   C5   -165.82  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
 PSI  chir_01  CA   N   C    CB   positiv
 PSI  chir_02  CA1  N1  C1   CB1  positiv
 PSI  chir_03  C2   OS  CA2  CM   positiv
 PSI  chir_04  CA2  N2  CB2  C2   negativ
 PSI  chir_05  CA4  N4  C4   CB3  positiv
 PSI  chir_06  CA5  N5  C5   CB4  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
 PSI  plan-1  CB2  0.020
 PSI  plan-1  CG   0.020
 PSI  plan-1  CD1  0.020
 PSI  plan-1  CD2  0.020
 PSI  plan-1  CE1  0.020
 PSI  plan-1  CE2  0.020
 PSI  plan-1  CZ   0.020
 PSI  plan-1  HD1  0.020
 PSI  plan-1  HD2  0.020
 PSI  plan-1  HE1  0.020
 PSI  plan-1  HE2  0.020
 PSI  plan-1  HZ   0.020
 PSI  plan-2  CA5  0.020
 PSI  plan-2  C5   0.020
 PSI  plan-2  O4   0.020
 PSI  plan-2  O5   0.020
 PSI  plan-3  CA   0.020
 PSI  plan-3  C    0.020
 PSI  plan-3  O    0.020
 PSI  plan-3  N1   0.020
 PSI  plan-3  CA1  0.020
 PSI  plan-3  H1   0.020
 PSI  plan-4  CA1  0.020
 PSI  plan-4  C1   0.020
 PSI  plan-4  O1   0.020
 PSI  plan-4  CA2  0.020
 PSI  plan-4  N2   0.020
 PSI  plan-4  H3   0.020
 PSI  plan-5  C3   0.020
 PSI  plan-5  O2   0.020
 PSI  plan-5  CA3  0.020
 PSI  plan-5  N4   0.020
 PSI  plan-5  CA4  0.020
 PSI  plan-5  H5   0.020
 PSI  plan-6  CA4  0.020
 PSI  plan-6  C4   0.020
 PSI  plan-6  O3   0.020
 PSI  plan-6  N5   0.020
 PSI  plan-6  CA5  0.020
 PSI  plan-6  H6   0.020

