# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 23:31:52 2021
#   Inital geometry file: a 212 line input string
#   Ligand name: N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=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
 1Z7  1Z7  N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide  peptide  92  42  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_1Z7
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
 1Z7  CA    C  CH2   0  -0.546  16.4211   3.4911  18.0817
 1Z7  CB    C  CH1   0  -0.240  14.9366   3.8361  18.2565
 1Z7  CG1   C  CH3   0  -0.656  14.7261   5.3426  18.3732
 1Z7  CG2   C  CH3   0  -0.653  14.1297   3.2614  17.0984
 1Z7  C     C  C     0   0.541  17.2329   3.9005  19.2894
 1Z7  O     O  O     0  -0.499  17.0537   3.3887  20.3864
 1Z7  N     N  NH1   0  -0.625  18.1378   4.8727  19.0683
 1Z7  CA1   C  CH1   0  -0.221  18.9042   5.5098  20.1057
 1Z7  C1    C  C     0   0.569  18.7806   7.0229  19.9537
 1Z7  O1    O  O     0  -0.480  18.5303   7.5465  18.8796
 1Z7  CB1   C  CH1   0  -0.225  20.3929   5.0907  20.1056
 1Z7  CG11  C  CH3   0  -0.655  20.5248   3.6007  20.3974
 1Z7  CG21  C  CH3   0  -0.675  21.1117   5.4517  18.8101
 1Z7  N1    N  NH1   0  -0.629  19.0121   7.7064  21.0865
 1Z7  CA2   C  CH1   0  -0.190  19.1653   9.1408  21.1530
 1Z7  C2    C  C     0   0.575  20.6353   9.4208  21.4601
 1Z7  O2    O  O     0  -0.465  21.1854   8.8788  22.4036
 1Z7  CB2   C  CH1   0  -0.248  18.2526   9.7775  22.2123
 1Z7  CG12  C  CH3   0  -0.682  18.4218  11.2944  22.2194
 1Z7  CG22  C  CH3   0  -0.650  16.7966   9.4019  21.9636
 1Z7  CA3   C  CH1   0  -0.399  22.6392  10.6268  20.6855
 1Z7  CB3   C  CH2   0  -0.428  23.3721  10.3174  19.3781
 1Z7  CG    C  CH1   0  -0.239  23.2951   8.8490  18.9544
 1Z7  CD1   C  CH3   0  -0.649  23.9914   8.6724  17.6090
 1Z7  CD2   C  CH3   0  -0.668  23.9003   7.9140  19.9970
 1Z7  N2    N  NH1   0  -0.631  21.2424  10.2743  20.6176
 1Z7  P     P  P     0   1.436  22.8357  12.3864  21.1339
 1Z7  O11   O  O     0  -0.709  24.1979  12.9621  21.0142
 1Z7  O21   O  OH1   0  -0.738  21.7155  13.0495  20.1966
 1Z7  CA4   C  CH1   0  -0.061  22.9531  13.0935  23.6763
 1Z7  CB4   C  CH2   0  -0.525  22.0451  13.2286  24.9051
 1Z7  CG3   C  CR6   0   0.082  21.8485  11.9465  25.6693
 1Z7  CD11  C  CR16  0  -0.299  22.4482  11.7800  26.9161
 1Z7  CD21  C  CR16  0  -0.274  21.1069  10.8914  25.1425
 1Z7  CE1   C  CR16  0  -0.240  22.3050  10.5936  27.6238
 1Z7  CE2   C  CR16  0  -0.243  20.9652   9.7033  25.8439
 1Z7  CZ    C  CR16  0  -0.271  21.5628   9.5499  27.0884
 1Z7  C3    C  C     0   0.583  24.1631  12.2348  24.0050
 1Z7  CS    C  CH3   0  -0.427  26.0577  12.1194  25.3938
 1Z7  OP    O  O2    0  -0.593  22.2142  12.5044  22.6219
 1Z7  O3    O  O     0  -0.427  24.3801  11.1511  23.5337
 1Z7  HA1   H  HCH2  0   0.265  16.5318   2.4111  17.9527
 1Z7  HA2   H  HCH2  0   0.242  16.7986   3.9608  17.1687
 1Z7  HB    H  HCH1  0   0.229  14.5898   3.3639  19.1810
 1Z7  HG11  H  HCH3  0   0.232  13.6704   5.5780  18.5143
 1Z7  HG12  H  HCH3  0   0.228  15.2706   5.7724  19.2156
 1Z7  HG13  H  HCH3  0   0.217  15.0625   5.8543  17.4680
 1Z7  HG21  H  HCH3  0   0.230  13.0671   3.4810  17.2125
 1Z7  HG22  H  HCH3  0   0.216  14.4549   3.6855  16.1456
 1Z7  HG23  H  HCH3  0   0.228  14.2411   2.1776  17.0353
 1Z7  H     H  HNH1  0   0.396  18.1671   5.2955  18.1539
 1Z7  HA    H  HCH1  0   0.285  18.4758   5.2116  21.0660
 1Z7  HB1   H  HCH1  0   0.233  20.8694   5.6384  20.9260
 1Z7  HG14  H  HCH3  0   0.234  21.5757   3.3285  20.5041
 1Z7  HG15  H  HCH3  0   0.231  20.0103   3.3221  21.3175
 1Z7  HG16  H  HCH3  0   0.222  20.1109   3.0004  19.5855
 1Z7  HG24  H  HCH3  0   0.237  22.1530   5.1313  18.8607
 1Z7  HG25  H  HCH3  0   0.225  20.6588   4.9549  17.9499
 1Z7  HG26  H  HCH3  0   0.238  21.1170   6.5246  18.6150
 1Z7  H1    H  HNH1  0   0.403  19.2194   7.1883  21.9271
 1Z7  HA3   H  HCH1  0   0.272  18.8907   9.5439  20.1759
 1Z7  HB2   H  HCH1  0   0.237  18.5504   9.3873  23.1925
 1Z7  HG17  H  HCH3  0   0.243  17.7707  11.7435  22.9695
 1Z7  HG18  H  HCH3  0   0.238  19.4409  11.6071  22.4492
 1Z7  HG19  H  HCH3  0   0.230  18.1577  11.7239  21.2499
 1Z7  HG27  H  HCH3  0   0.236  16.1525   9.8685  22.7098
 1Z7  HG28  H  HCH3  0   0.220  16.4654   9.7411  20.9794
 1Z7  HG29  H  HCH3  0   0.235  16.6383   8.3255  22.0194
 1Z7  HA4   H  HCH1  0   0.319  23.0844  10.0656  21.5079
 1Z7  HB11  H  HCH2  0   0.244  22.9710  10.9441  18.5750
 1Z7  HB21  H  HCH2  0   0.245  24.4220  10.6002  19.4972
 1Z7  HG    H  HCH1  0   0.222  22.2406   8.5829  18.8224
 1Z7  HD11  H  HCH3  0   0.227  23.9028   7.6439  17.2555
 1Z7  HD12  H  HCH3  0   0.227  23.5610   9.3225  16.8453
 1Z7  HD13  H  HCH3  0   0.216  25.0555   8.9075  17.6864
 1Z7  HD21  H  HCH3  0   0.231  23.9169   6.8866  19.6298
 1Z7  HD22  H  HCH3  0   0.218  24.9301   8.2015  20.2249
 1Z7  HD23  H  HCH3  0   0.232  23.3381   7.9098  20.9312
 1Z7  HN1   H  HNH1  0   0.407  20.7104  10.6387  19.8421
 1Z7  HO2   H  HOH1  0   0.496  21.7448  14.0155  20.1556
 1Z7  HA5   H  HCH1  0   0.290  23.2937  14.0934  23.3899
 1Z7  HB12  H  HCH2  0   0.273  22.4895  13.9797  25.5586
 1Z7  HB22  H  HCH2  0   0.279  21.0925  13.6422  24.5663
 1Z7  HD1   H  HCR6  0   0.249  23.0306  12.5885  27.3417
 1Z7  HD2   H  HCR6  0   0.251  20.6363  10.9900  24.1753
 1Z7  HE1   H  HCR6  0   0.253  22.7747  10.4850  28.5930
 1Z7  HE2   H  HCR6  0   0.248  20.3924   8.8941  25.4098
 1Z7  HZ    H  HCR6  0   0.253  21.4525   8.6229  27.6366
 1Z7  HS1   H  HCH3  0   0.256  26.5249  12.7696  26.1266
 1Z7  HS2   H  HCH3  0   0.241  25.7567  11.1883  25.8733
 1Z7  HS3   H  HCH3  0   0.245  26.7661  11.9041  24.5946
 1Z7  OS    O  O2    0  -0.448  24.9223  12.8352  24.9015

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
 1Z7  CA    CB    single    1.521  0.033  1.521
 1Z7  CA    C     single    1.525  0.021  1.525
 1Z7  CA    HA1   single    0.970  0.020  1.090
 1Z7  CA    HA2   single    0.970  0.020  1.090
 1Z7  CB    CG1   single    1.526  0.020  1.526
 1Z7  CB    CG2   single    1.524  0.020  1.524
 1Z7  CB    HB    single    0.970  0.020  1.090
 1Z7  CG1   HG11  single    0.970  0.020  1.090
 1Z7  CG1   HG12  single    0.970  0.020  1.090
 1Z7  CG1   HG13  single    0.970  0.020  1.090
 1Z7  CG2   HG21  single    0.970  0.020  1.090
 1Z7  CG2   HG22  single    0.970  0.020  1.090
 1Z7  CG2   HG23  single    0.970  0.020  1.090
 1Z7  C     O     double    1.231  0.020  1.231
 1Z7  N     CA1   single    1.439  0.020  1.439
 1Z7  N     H     single    0.860  0.020  0.860
 1Z7  CA1   C1    single    1.526  0.020  1.526
 1Z7  CA1   CB1   single    1.547  0.020  1.547
 1Z7  CA1   HA    single    0.970  0.020  1.090
 1Z7  C1    O1    double    1.221  0.020  1.221
 1Z7  CB1   CG11  single    1.524  0.020  1.524
 1Z7  CB1   CG21  single    1.525  0.020  1.525
 1Z7  CB1   HB1   single    0.970  0.020  1.090
 1Z7  CG11  HG14  single    0.970  0.020  1.090
 1Z7  CG11  HG15  single    0.970  0.020  1.090
 1Z7  CG11  HG16  single    0.970  0.020  1.090
 1Z7  CG21  HG24  single    0.970  0.020  1.090
 1Z7  CG21  HG25  single    0.970  0.020  1.090
 1Z7  CG21  HG26  single    0.970  0.020  1.090
 1Z7  N1    CA2   single    1.444  0.020  1.444
 1Z7  N1    H1    single    0.860  0.020  1.020
 1Z7  CA2   C2    single    1.528  0.020  1.528
 1Z7  CA2   CB2   single    1.536  0.020  1.536
 1Z7  CA2   HA3   single    0.970  0.020  1.090
 1Z7  C2    O2    double    1.219  0.020  1.219
 1Z7  CB2   CG12  single    1.526  0.020  1.526
 1Z7  CB2   CG22  single    1.524  0.020  1.524
 1Z7  CB2   HB2   single    0.970  0.020  1.090
 1Z7  CG12  HG17  single    0.970  0.020  1.090
 1Z7  CG12  HG18  single    0.970  0.020  1.090
 1Z7  CG12  HG19  single    0.970  0.020  1.090
 1Z7  CG22  HG27  single    0.970  0.020  1.090
 1Z7  CG22  HG28  single    0.970  0.020  1.090
 1Z7  CG22  HG29  single    0.970  0.020  1.090
 1Z7  CA3   CB3   single    1.530  0.020  1.530
 1Z7  CA3   N2    single    1.442  0.020  1.442
 1Z7  CA3   P     single    1.826  0.020  1.826
 1Z7  CA3   HA4   single    0.970  0.020  1.090
 1Z7  CB3   CG    single    1.530  0.020  1.530
 1Z7  CB3   HB11  single    0.970  0.020  1.090
 1Z7  CB3   HB21  single    0.970  0.020  1.090
 1Z7  CG    CD1   single    1.525  0.020  1.525
 1Z7  CG    CD2   single    1.526  0.020  1.526
 1Z7  CG    HG    single    0.970  0.020  1.090
 1Z7  CD1   HD11  single    0.970  0.020  1.090
 1Z7  CD1   HD12  single    0.970  0.020  1.090
 1Z7  CD1   HD13  single    0.970  0.020  1.090
 1Z7  CD2   HD21  single    0.970  0.020  1.090
 1Z7  CD2   HD22  single    0.970  0.020  1.090
 1Z7  CD2   HD23  single    0.970  0.020  1.090
 1Z7  N2    HN1   single    0.860  0.020  1.020
 1Z7  P     O11   double    1.484  0.020  1.484
 1Z7  P     O21   single    1.604  0.020  1.604
 1Z7  O21   HO2   single    0.850  0.020  0.980
 1Z7  CA4   CB4   single    1.534  0.020  1.534
 1Z7  CA4   C3    single    1.520  0.020  1.520
 1Z7  CA4   OP    single    1.416  0.020  1.416
 1Z7  CA4   HA5   single    0.970  0.020  1.090
 1Z7  CB4   CG3   single    1.505  0.020  1.505
 1Z7  CB4   HB12  single    0.970  0.020  1.090
 1Z7  CB4   HB22  single    0.970  0.020  1.090
 1Z7  CG3   CD11  aromatic  1.393  0.020  1.393
 1Z7  CG3   CD21  aromatic  1.393  0.020  1.393
 1Z7  CD11  CE1   aromatic  1.389  0.020  1.389
 1Z7  CD11  HD1   single    0.930  0.020  1.080
 1Z7  CD21  CE2   aromatic  1.387  0.020  1.387
 1Z7  CD21  HD2   single    0.930  0.020  1.080
 1Z7  CE1   CZ    aromatic  1.388  0.020  1.388
 1Z7  CE1   HE1   single    0.930  0.020  1.080
 1Z7  CE2   CZ    aromatic  1.389  0.020  1.389
 1Z7  CE2   HE2   single    0.930  0.020  1.080
 1Z7  CZ    HZ    single    0.930  0.020  1.080
 1Z7  C3    OS    single    1.319  0.020  1.319
 1Z7  C3    O3    double    1.202  0.020  1.202
 1Z7  CS    OS    single    1.430  0.020  1.430
 1Z7  CS    HS1   single    0.970  0.020  1.090
 1Z7  CS    HS2   single    0.970  0.020  1.090
 1Z7  CS    HS3   single    0.970  0.020  1.090
 1Z7  C     N     single    1.346  0.020  1.346
 1Z7  C1    N1    single    1.343  0.020  1.343
 1Z7  C2    N2    single    1.344  0.020  1.344
 1Z7  P     OP    single    1.617  0.020  1.617

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
 1Z7  HA2   CA    HA1   106.90  3.000
 1Z7  HA2   CA    C     111.42  3.000
 1Z7  HA1   CA    C     107.91  3.000
 1Z7  HA2   CA    CB    109.42  3.000
 1Z7  HA1   CA    CB    109.49  3.000
 1Z7  C     CA    CB    110.50  1.500
 1Z7  HB    CB    CG2   108.15  3.000
 1Z7  HB    CB    CG1   108.53  3.000
 1Z7  CG2   CB    CG1   110.95  3.000
 1Z7  HB    CB    CA    107.81  3.000
 1Z7  CG2   CB    CA    109.93  3.000
 1Z7  CG1   CB    CA    111.37  3.000
 1Z7  HG13  CG1   HG12  107.54  3.000
 1Z7  HG13  CG1   HG11  107.70  3.000
 1Z7  HG12  CG1   HG11  107.34  3.000
 1Z7  HG13  CG1   CB    110.89  3.000
 1Z7  HG12  CG1   CB    112.28  3.000
 1Z7  HG11  CG1   CB    110.89  3.000
 1Z7  HG23  CG2   HG22  107.74  3.000
 1Z7  HG23  CG2   HG21  107.78  3.000
 1Z7  HG22  CG2   HG21  107.63  3.000
 1Z7  HG23  CG2   CB    111.37  3.000
 1Z7  HG22  CG2   CB    111.02  3.000
 1Z7  HG21  CG2   CB    111.12  3.000
 1Z7  N     C     O     123.21  3.000
 1Z7  N     C     CA    111.00  2.800
 1Z7  O     C     CA    120.80  1.700
 1Z7  H     N     CA1   116.93  3.000
 1Z7  H     N     C     118.13  3.000
 1Z7  CA1   N     C     124.01  3.000
 1Z7  HA    CA1   CB1   107.66  3.000
 1Z7  HA    CA1   C1    109.05  3.000
 1Z7  CB1   CA1   C1    110.28  3.000
 1Z7  HA    CA1   N     107.70  3.000
 1Z7  CB1   CA1   N     113.13  3.000
 1Z7  C1    CA1   N     108.92  3.000
 1Z7  N1    C1    O1    123.99  3.000
 1Z7  N1    C1    CA1   114.00  3.000
 1Z7  O1    C1    CA1   121.98  3.000
 1Z7  HB1   CB1   CG21  108.23  3.000
 1Z7  HB1   CB1   CG11  107.92  3.000
 1Z7  CG21  CB1   CG11  110.69  3.000
 1Z7  HB1   CB1   CA1   106.45  3.000
 1Z7  CG21  CB1   CA1   112.93  3.000
 1Z7  CG11  CB1   CA1   110.38  3.000
 1Z7  HG16  CG11  HG15  107.96  3.000
 1Z7  HG16  CG11  HG14  107.51  3.000
 1Z7  HG15  CG11  HG14  107.96  3.000
 1Z7  HG16  CG11  CB1   111.25  3.000
 1Z7  HG15  CG11  CB1   111.75  3.000
 1Z7  HG14  CG11  CB1   110.25  3.000
 1Z7  HG26  CG21  HG25  107.99  3.000
 1Z7  HG26  CG21  HG24  107.02  3.000
 1Z7  HG25  CG21  HG24  107.39  3.000
 1Z7  HG26  CG21  CB1   112.78  3.000
 1Z7  HG25  CG21  CB1   111.47  3.000
 1Z7  HG24  CG21  CB1   109.94  3.000
 1Z7  H1    N1    CA2   116.74  3.000
 1Z7  H1    N1    C1    118.48  3.000
 1Z7  CA2   N1    C1    124.23  3.000
 1Z7  HA3   CA2   CB2   108.33  3.000
 1Z7  HA3   CA2   C2    110.74  3.000
 1Z7  CB2   CA2   C2    110.92  3.000
 1Z7  HA3   CA2   N1    107.38  3.000
 1Z7  CB2   CA2   N1    112.36  3.000
 1Z7  C2    CA2   N1    107.06  3.000
 1Z7  N2    C2    O2    124.30  3.000
 1Z7  N2    C2    CA2   115.15  3.000
 1Z7  O2    C2    CA2   120.55  3.000
 1Z7  HB2   CB2   CG22  108.52  3.000
 1Z7  HB2   CB2   CG12  108.63  3.000
 1Z7  CG22  CB2   CG12  110.58  3.000
 1Z7  HB2   CB2   CA2   107.92  3.000
 1Z7  CG22  CB2   CA2   110.66  3.000
 1Z7  CG12  CB2   CA2   110.44  3.000
 1Z7  HG19  CG12  HG18  107.46  3.000
 1Z7  HG19  CG12  HG17  107.71  3.000
 1Z7  HG18  CG12  HG17  107.16  3.000
 1Z7  HG19  CG12  CB2   111.08  3.000
 1Z7  HG18  CG12  CB2   112.93  3.000
 1Z7  HG17  CG12  CB2   110.27  3.000
 1Z7  HG29  CG22  HG28  107.99  3.000
 1Z7  HG29  CG22  HG27  107.57  3.000
 1Z7  HG28  CG22  HG27  107.73  3.000
 1Z7  HG29  CG22  CB2   111.96  3.000
 1Z7  HG28  CG22  CB2   111.11  3.000
 1Z7  HG27  CG22  CB2   110.31  3.000
 1Z7  HA4   CA3   P     105.47  3.000
 1Z7  HA4   CA3   N2    107.77  3.000
 1Z7  P     CA3   N2    110.56  3.000
 1Z7  HA4   CA3   CB3   110.16  3.000
 1Z7  P     CA3   CB3   110.67  3.000
 1Z7  N2    CA3   CB3   111.97  3.000
 1Z7  HB21  CB3   HB11  106.47  3.000
 1Z7  HB21  CB3   CG    109.06  3.000
 1Z7  HB11  CB3   CG    109.13  3.000
 1Z7  HB21  CB3   CA3   108.32  3.000
 1Z7  HB11  CB3   CA3   109.60  3.000
 1Z7  CG    CB3   CA3   113.98  3.000
 1Z7  HG    CG    CD2   108.38  3.000
 1Z7  HG    CG    CD1   107.76  3.000
 1Z7  CD2   CG    CD1   110.54  3.000
 1Z7  HG    CG    CB3   108.36  3.000
 1Z7  CD2   CG    CB3   112.26  3.000
 1Z7  CD1   CG    CB3   109.41  3.000
 1Z7  HD13  CD1   HD12  107.79  3.000
 1Z7  HD13  CD1   HD11  107.75  3.000
 1Z7  HD12  CD1   HD11  107.62  3.000
 1Z7  HD13  CD1   CG    110.93  3.000
 1Z7  HD12  CD1   CG    111.61  3.000
 1Z7  HD11  CD1   CG    110.97  3.000
 1Z7  HD23  CD2   HD22  107.95  3.000
 1Z7  HD23  CD2   HD21  107.01  3.000
 1Z7  HD22  CD2   HD21  107.66  3.000
 1Z7  HD23  CD2   CG    112.54  3.000
 1Z7  HD22  CD2   CG    110.80  3.000
 1Z7  HD21  CD2   CG    110.68  3.000
 1Z7  HN1   N2    CA3   117.31  3.000
 1Z7  HN1   N2    C2    118.23  3.000
 1Z7  CA3   N2    C2    124.27  3.000
 1Z7  OP    P     O21   103.83  3.000
 1Z7  OP    P     O11   113.51  3.000
 1Z7  O21   P     O11   115.70  3.000
 1Z7  OP    P     CA3   104.76  3.000
 1Z7  O21   P     CA3   100.35  3.000
 1Z7  O11   P     CA3   116.93  3.000
 1Z7  HO2   O21   P     114.61  3.000
 1Z7  HA5   CA4   OP    110.34  3.000
 1Z7  HA5   CA4   C3    108.97  3.000
 1Z7  OP    CA4   C3    109.97  3.000
 1Z7  HA5   CA4   CB4   108.27  3.000
 1Z7  OP    CA4   CB4   108.92  3.000
 1Z7  C3    CA4   CB4   110.35  3.000
 1Z7  HB22  CB4   HB12  106.29  3.000
 1Z7  HB22  CB4   CG3   111.46  3.000
 1Z7  HB12  CB4   CG3   109.61  3.000
 1Z7  HB22  CB4   CA4   107.52  3.000
 1Z7  HB12  CB4   CA4   107.43  3.000
 1Z7  CG3   CB4   CA4   114.14  3.000
 1Z7  CD21  CG3   CD11  118.48  3.000
 1Z7  CD21  CG3   CB4   121.51  3.000
 1Z7  CD11  CG3   CB4   119.98  3.000
 1Z7  HD1   CD11  CE1   119.51  3.000
 1Z7  HD1   CD11  CG3   119.58  3.000
 1Z7  CE1   CD11  CG3   120.91  3.000
 1Z7  HD2   CD21  CE2   119.11  3.000
 1Z7  HD2   CD21  CG3   120.09  3.000
 1Z7  CE2   CD21  CG3   120.80  3.000
 1Z7  HE1   CE1   CZ    120.13  3.000
 1Z7  HE1   CE1   CD11  119.81  3.000
 1Z7  CZ    CE1   CD11  120.06  3.000
 1Z7  HE2   CE2   CZ    120.30  3.000
 1Z7  HE2   CE2   CD21  119.45  3.000
 1Z7  CZ    CE2   CD21  120.25  3.000
 1Z7  HZ    CZ    CE2   120.29  3.000
 1Z7  HZ    CZ    CE1   120.20  3.000
 1Z7  CE2   CZ    CE1   119.51  3.000
 1Z7  O3    C3    OS    124.97  3.000
 1Z7  O3    C3    CA4   124.65  3.000
 1Z7  OS    C3    CA4   110.36  3.000
 1Z7  HS3   CS    HS2   109.49  3.000
 1Z7  HS3   CS    HS1   109.50  3.000
 1Z7  HS2   CS    HS1   109.49  3.000
 1Z7  HS3   CS    OS    111.27  3.000
 1Z7  HS2   CS    OS    111.10  3.000
 1Z7  HS1   CS    OS    105.93  3.000
 1Z7  CA4   OP    P     121.00  3.000
 1Z7  CS    OS    C3    117.59  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
 1Z7  CONST_01  CZ    CE1   CD11  CG3      0.00   0.0  0
 1Z7  CONST_02  CZ    CE2   CD21  CG3      0.00   0.0  0
 1Z7  CONST_03  CE2   CD21  CG3   CD11     0.00   0.0  0
 1Z7  CONST_04  CE2   CZ    CE1   CD11     0.00   0.0  0
 1Z7  CONST_05  CE1   CD11  CG3   CD21     0.00   0.0  0
 1Z7  CONST_06  CE1   CZ    CE2   CD21     0.00   0.0  0
 1Z7  CONST_07  CE1   CD11  CG3   CB4    180.00   0.0  0
 1Z7  CONST_08  CE2   CD21  CG3   CB4    180.00   0.0  0
 1Z7  CONST_09  HE1   CE1   CD11  CG3    180.00   0.0  0
 1Z7  CONST_10  HE2   CE2   CD21  CG3    180.00   0.0  0
 1Z7  CONST_11  HD2   CD21  CG3   CD11   180.00   0.0  0
 1Z7  CONST_12  HZ    CZ    CE1   CD11   180.00   0.0  0
 1Z7  CONST_13  HD1   CD11  CG3   CD21   180.00   0.0  0
 1Z7  CONST_14  CA1   N     C     CA     180.00   0.0  0
 1Z7  CONST_15  CA1   N     C     O        0.00   0.0  0
 1Z7  CONST_16  CA2   N1    C1    CA1    180.00   0.0  0
 1Z7  CONST_17  CA2   N1    C1    O1       0.00   0.0  0
 1Z7  CONST_18  CA3   N2    C2    CA2    180.00   0.0  0
 1Z7  CONST_19  CA3   N2    C2    O2       0.00   0.0  0
 1Z7  CONST_20  H     N     C     CA       0.00   0.0  0
 1Z7  CONST_21  H1    N1    C1    CA1      0.00   0.0  0
 1Z7  CONST_22  HN1   N2    C2    CA2      0.00   0.0  0
 1Z7  Var_01    CD11  CG3   CB4   CA4    108.22  30.0  2
 1Z7  Var_02    O     C     CA    CB      64.37  30.0  3
 1Z7  Var_03    C     CA    CB    CG1     63.35  30.0  1
 1Z7  Var_04    CD1   CG    CB3   CA3    176.98  30.0  3
 1Z7  Var_05    O3    C3    OS    CS      -2.88  30.0  1
 1Z7  Var_06    HG11  CG1   CB    CA    -179.03  30.0  3
 1Z7  Var_07    HG21  CG2   CB    CA     179.02  30.0  3
 1Z7  Var_08    HG14  CG11  CB1   CA1   -173.88  30.0  3
 1Z7  Var_09    HG24  CG21  CB1   CA1   -179.74  30.0  3
 1Z7  Var_10    HG17  CG12  CB2   CA2    179.81  30.0  3
 1Z7  Var_11    HG27  CG22  CB2   CA2   -179.17  30.0  3
 1Z7  Var_12    HD11  CD1   CG    CB3   -176.81  30.0  3
 1Z7  Var_13    HD21  CD2   CG    CB3   -174.70  30.0  3
 1Z7  Var_14    HS1   CS    OS    C3    -178.65  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
 1Z7  chir_01  CA1  N    C1   CB1  positiv
 1Z7  chir_02  CA2  N1   C2   CB2  positiv
 1Z7  chir_03  CA3  P    N2   CB3  negativ
 1Z7  chir_05  CA4  OP   C3   CB4  positiv
 1Z7  chir_06  P    O11  O21  OP   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
 1Z7  plan-1  CB4   0.020
 1Z7  plan-1  CG3   0.020
 1Z7  plan-1  CD11  0.020
 1Z7  plan-1  CD21  0.020
 1Z7  plan-1  CE1   0.020
 1Z7  plan-1  CE2   0.020
 1Z7  plan-1  CZ    0.020
 1Z7  plan-1  HD1   0.020
 1Z7  plan-1  HD2   0.020
 1Z7  plan-1  HE1   0.020
 1Z7  plan-1  HE2   0.020
 1Z7  plan-1  HZ    0.020
 1Z7  plan-2  CA4   0.020
 1Z7  plan-2  C3    0.020
 1Z7  plan-2  O3    0.020
 1Z7  plan-2  OS    0.020
 1Z7  plan-3  CA    0.020
 1Z7  plan-3  C     0.020
 1Z7  plan-3  O     0.020
 1Z7  plan-3  N     0.020
 1Z7  plan-3  CA1   0.020
 1Z7  plan-3  H     0.020
 1Z7  plan-4  CA1   0.020
 1Z7  plan-4  C1    0.020
 1Z7  plan-4  O1    0.020
 1Z7  plan-4  N1    0.020
 1Z7  plan-4  CA2   0.020
 1Z7  plan-4  H1    0.020
 1Z7  plan-5  CA2   0.020
 1Z7  plan-5  C2    0.020
 1Z7  plan-5  O2    0.020
 1Z7  plan-5  CA3   0.020
 1Z7  plan-5  N2    0.020
 1Z7  plan-5  HN1   0.020

