# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 04:19:46 2020
#   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  91  42  .  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_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  -0.554   -8.6359   0.4470   1.3180
 1Z7  CB    C  CH1    0  -0.234   -9.9315  -0.0904   0.7056
 1Z7  CG1   C  CH3    0  -0.654  -11.1292   0.6366   1.3059
 1Z7  CG2   C  CH3    0  -0.665   -9.9258   0.0353  -0.8143
 1Z7  C     C  C      0   0.551   -7.4119  -0.3208   0.8700
 1Z7  O     O  O      0  -0.498   -7.3493  -1.5398   0.9545
 1Z7  N     N  NH1    0  -0.629   -6.4131   0.4378   0.3802
 1Z7  CA1   C  CH1    0  -0.223   -5.1372  -0.0724  -0.0424
 1Z7  C1    C  C      0   0.568   -4.0177   0.6860   0.6693
 1Z7  O1    O  O      0  -0.483   -4.1857   1.7937   1.1547
 1Z7  CB1   C  CH1    0  -0.230   -4.9482  -0.0038  -1.5749
 1Z7  CG11  C  CH3    0  -0.661   -5.9267  -0.9376  -2.2755
 1Z7  CG21  C  CH3    0  -0.668   -5.0730   1.4176  -2.1146
 1Z7  N1    N  NH1    0  -0.625   -2.8482   0.0286   0.6745
 1Z7  CA2   C  CH1    0  -0.222   -1.5952   0.5831   1.1155
 1Z7  C2    C  C      0   0.572   -0.5378   0.2957   0.0467
 1Z7  O2    O  O      0  -0.492   -0.7364  -0.5106  -0.8509
 1Z7  CB2   C  CH1    0  -0.223   -1.1577   0.0342   2.4929
 1Z7  CG12  C  CH3    0  -0.653   -2.1893   0.3760   3.5607
 1Z7  CG22  C  CH3    0  -0.692   -0.8783  -1.4641   2.4576
 1Z7  CA3   C  CH1    0  -0.375    1.8216   0.7529  -0.5463
 1Z7  CB3   C  CH2    0  -0.412    2.4587   2.0724  -0.9637
 1Z7  CG    C  CH1    0  -0.224    1.5650   2.9798  -1.8099
 1Z7  CD1   C  CH3    0  -0.650    2.3132   4.2672  -2.1433
 1Z7  CD2   C  CH3    0  -0.664    1.0866   2.2955  -3.0864
 1Z7  N2    N  NH1    0  -0.626    0.5966   0.9883   0.1987
 1Z7  P     P  P      0   1.328    2.8812  -0.2935   0.5463
 1Z7  O11   O  O      0  -0.793    3.2622   0.4785   1.7843
 1Z7  O21   O  OP    -1  -0.766    2.2627  -1.6572   0.6729
 1Z7  CA4   C  CH1    0  -0.009    5.4641  -0.5054   0.2283
 1Z7  CB4   C  CH2    0  -0.562    6.5142  -0.9634  -0.7897
 1Z7  CG3   C  CR6    0   0.154    6.1988  -2.3288  -1.3290
 1Z7  CD11  C  CR16   0  -0.288    5.4544  -2.4840  -2.4950
 1Z7  CD21  C  CR16   0  -0.313    6.6214  -3.4699  -0.6514
 1Z7  CE1   C  CR16   0  -0.246    5.1451  -3.7486  -2.9771
 1Z7  CE2   C  CR16   0  -0.242    6.3091  -4.7370  -1.1255
 1Z7  CZ    C  CR16   0  -0.274    5.5699  -4.8801  -2.2925
 1Z7  C3    C  C      0   0.572    5.8927   0.8411   0.7927
 1Z7  CS    C  CH3    0  -0.409    7.1041   1.8773   2.5197
 1Z7  OP    O  O2     0  -0.608    4.2302  -0.4015  -0.4192
 1Z7  HA1   H  HCH2   0   0.239   -8.5382   1.5125   1.0899
 1Z7  HA2   H  HCH2   0   0.269   -8.6890   0.3651   2.4083
 1Z7  HB    H  HCH1   0   0.227  -10.0126  -1.1504   0.9641
 1Z7  HG11  H  HCH3   0   0.216  -11.0906   1.7062   1.0863
 1Z7  HG12  H  HCH3   0   0.230  -12.0653   0.2495   0.9009
 1Z7  HG13  H  HCH3   0   0.227  -11.1625   0.5228   2.3909
 1Z7  HG21  H  HCH3   0   0.234   -9.1198  -0.5413  -1.2720
 1Z7  HG22  H  HCH3   0   0.232  -10.8635  -0.3275  -1.2381
 1Z7  HG23  H  HCH3   0   0.215   -9.8063   1.0773  -1.1216
 1Z7  H     H  HNH1   0   0.395   -6.5259   1.4386   0.3992
 1Z7  HA    H  HCH1   0   0.286   -5.0875  -1.1225   0.2564
 1Z7  HB1   H  HCH1   0   0.235   -3.9340  -0.3606  -1.7827
 1Z7  HG14  H  HCH3   0   0.225   -6.9597  -0.6384  -2.0902
 1Z7  HG15  H  HCH3   0   0.234   -5.7678  -0.9158  -3.3544
 1Z7  HG16  H  HCH3   0   0.232   -5.8099  -1.9687  -1.9398
 1Z7  HG24  H  HCH3   0   0.236   -4.3631   2.1067  -1.6557
 1Z7  HG25  H  HCH3   0   0.239   -4.8862   1.4287  -3.1888
 1Z7  HG26  H  HCH3   0   0.218   -6.0780   1.8143  -1.9569
 1Z7  H1    H  HNH1   0   0.398   -2.8018  -0.8579   0.1961
 1Z7  HA3   H  HCH1   0   0.285   -1.7206   1.6652   1.2064
 1Z7  HB2   H  HCH1   0   0.229   -0.2256   0.5450   2.7563
 1Z7  HG17  H  HCH3   0   0.220   -3.1376  -0.1306   3.3733
 1Z7  HG18  H  HCH3   0   0.232   -1.8352   0.0548   4.5412
 1Z7  HG19  H  HCH3   0   0.230   -2.3845   1.4478   3.6080
 1Z7  HG27  H  HCH3   0   0.261   -0.0505  -1.7115   1.7924
 1Z7  HG28  H  HCH3   0   0.230   -0.6109  -1.8163   3.4549
 1Z7  HG29  H  HCH3   0   0.211   -1.7599  -2.0270   2.1430
 1Z7  HA4   H  HCH1   0   0.263    1.5567   0.1695  -1.4290
 1Z7  HB11  H  HCH2   0   0.219    2.7792   2.6123  -0.0671
 1Z7  HB21  H  HCH2   0   0.235    3.3743   1.8481  -1.5152
 1Z7  HG    H  HCH1   0   0.212    0.6825   3.2494  -1.2188
 1Z7  HD11  H  HCH3   0   0.211    3.1889   4.0595  -2.7632
 1Z7  HD12  H  HCH3   0   0.223    1.6780   4.9648  -2.6923
 1Z7  HD13  H  HCH3   0   0.221    2.6621   4.7728  -1.2407
 1Z7  HD21  H  HCH3   0   0.211    1.9340   1.9443  -3.6816
 1Z7  HD22  H  HCH3   0   0.229    0.4470   1.4363  -2.8801
 1Z7  HD23  H  HCH3   0   0.224    0.5125   2.9869  -3.7060
 1Z7  HN1   H  HNH1   0   0.394    0.6658   1.6240   0.9789
 1Z7  HA5   H  HCH1   0   0.239    5.4391  -1.2379   1.0445
 1Z7  HB12  H  HCH2   0   0.255    6.5641  -0.2322  -1.5999
 1Z7  HB22  H  HCH2   0   0.266    7.4928  -0.9722  -0.3029
 1Z7  HD1   H  HCR6   0   0.239    5.1194  -1.6068  -3.0348
 1Z7  HD2   H  HCR6   0   0.247    7.2072  -3.3672   0.2552
 1Z7  HE1   H  HCR6   0   0.250    4.5703  -3.8515  -3.8888
 1Z7  HE2   H  HCR6   0   0.252    6.6466  -5.6128  -0.5859
 1Z7  HZ    H  HCR6   0   0.252    5.3317  -5.8665  -2.6690
 1Z7  HS1   H  HCH3   0   0.249    7.6142   1.5546   3.4227
 1Z7  HS2   H  HCH3   0   0.229    7.8185   2.3653   1.8567
 1Z7  HS3   H  HCH3   0   0.227    6.3181   2.5851   2.7827
 1Z7  OS    O  O2     0  -0.453    6.5619   0.6979   1.9283
 1Z7  O3    O  O      0  -0.458    5.7314   1.8941   0.2340

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    1.524  0.020  1.524
 1Z7  CB    CG2   single    1.525  0.020  1.525
 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    1.438  0.020  1.438
 1Z7  N     H     single    0.860  0.020  0.860
 1Z7  CA1   C1    single    1.528  0.020  1.528
 1Z7  CA1   CB1   single    1.546  0.020  1.546
 1Z7  CA1   HA    single    0.970  0.020  1.090
 1Z7  C1    O1    double    1.221  0.020  1.221
 1Z7  CB1   CG11  single    1.523  0.020  1.523
 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    1.439  0.020  1.439
 1Z7  N1    H1    single    0.860  0.020  1.020
 1Z7  CA2   C2    single    1.531  0.020  1.531
 1Z7  CA2   CB2   single    1.546  0.020  1.546
 1Z7  CA2   HA3   single    0.970  0.020  1.090
 1Z7  C2    O2    double    1.223  0.020  1.223
 1Z7  CB2   CG12  single    1.523  0.020  1.523
 1Z7  CB2   CG22  single    1.525  0.020  1.525
 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    1.524  0.020  1.524
 1Z7  CA3   N2    single    1.453  0.020  1.453
 1Z7  CA3   P     single    1.847  0.020  1.847
 1Z7  CA3   HA4   single    0.970  0.020  1.090
 1Z7  CB3   CG    single    1.529  0.020  1.529
 1Z7  CB3   HB11  single    0.970  0.020  1.090
 1Z7  CB3   HB21  single    0.970  0.020  1.090
 1Z7  CG    CD1   single    1.526  0.020  1.526
 1Z7  CG    CD2   single    1.525  0.020  1.525
 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   deloc     1.508  0.020  1.508
 1Z7  P     O21   deloc     1.503  0.020  1.503
 1Z7  CA4   CB4   single    1.533  0.020  1.533
 1Z7  CA4   C3    single    1.522  0.020  1.522
 1Z7  CA4   OP    single    1.397  0.020  1.397
 1Z7  CA4   HA5   single    0.970  0.020  1.090
 1Z7  CB4   CG3   single    1.502  0.020  1.502
 1Z7  CB4   HB12  single    0.970  0.020  1.090
 1Z7  CB4   HB22  single    0.970  0.020  1.090
 1Z7  CG3   CD11  aromatic  1.392  0.020  1.392
 1Z7  CG3   CD21  aromatic  1.393  0.020  1.393
 1Z7  CD11  CE1   aromatic  1.388  0.020  1.388
 1Z7  CD11  HD1   single    0.930  0.020  1.080
 1Z7  CD21  CE2   aromatic  1.389  0.020  1.389
 1Z7  CD21  HD2   single    0.930  0.020  1.080
 1Z7  CE1   CZ    aromatic  1.389  0.020  1.389
 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    1.326  0.020  1.326
 1Z7  C3    O3    double    1.203  0.020  1.203
 1Z7  CS    OS    single    1.426  0.020  1.426
 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    1.342  0.020  1.342
 1Z7  C2    N2    single    1.338  0.020  1.338
 1Z7  P     OP    single    1.662  0.020  1.662

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   106.55  3.000
 1Z7  HA2   CA    C     107.23  3.000
 1Z7  HA1   CA    C     111.12  3.000
 1Z7  HA2   CA    CB    109.35  3.000
 1Z7  HA1   CA    CB    109.52  3.000
 1Z7  C     CA    CB    110.50  1.500
 1Z7  HB    CB    CG2   108.40  3.000
 1Z7  HB    CB    CG1   108.11  3.000
 1Z7  CG2   CB    CG1   110.86  3.000
 1Z7  HB    CB    CA    107.96  3.000
 1Z7  CG2   CB    CA    111.51  3.000
 1Z7  CG1   CB    CA    109.88  3.000
 1Z7  HG13  CG1   HG12  107.81  3.000
 1Z7  HG13  CG1   HG11  107.64  3.000
 1Z7  HG12  CG1   HG11  107.65  3.000
 1Z7  HG13  CG1   CB    111.45  3.000
 1Z7  HG12  CG1   CB    111.02  3.000
 1Z7  HG11  CG1   CB    111.10  3.000
 1Z7  HG23  CG2   HG22  107.56  3.000
 1Z7  HG23  CG2   HG21  107.76  3.000
 1Z7  HG22  CG2   HG21  107.22  3.000
 1Z7  HG23  CG2   CB    111.06  3.000
 1Z7  HG22  CG2   CB    110.88  3.000
 1Z7  HG21  CG2   CB    112.15  3.000
 1Z7  N     C     O     123.26  3.000
 1Z7  N     C     CA    111.00  2.800
 1Z7  O     C     CA    120.80  1.700
 1Z7  H     N     CA1   117.23  3.000
 1Z7  H     N     C     118.01  3.000
 1Z7  CA1   N     C     124.43  3.000
 1Z7  HA    CA1   CB1   107.95  3.000
 1Z7  HA    CA1   C1    108.44  3.000
 1Z7  CB1   CA1   C1    110.50  3.000
 1Z7  HA    CA1   N     107.52  3.000
 1Z7  CB1   CA1   N     112.59  3.000
 1Z7  C1    CA1   N     109.70  3.000
 1Z7  N1    C1    O1    124.26  3.000
 1Z7  N1    C1    CA1   113.41  3.000
 1Z7  O1    C1    CA1   122.32  3.000
 1Z7  HB1   CB1   CG21  108.19  3.000
 1Z7  HB1   CB1   CG11  107.93  3.000
 1Z7  CG21  CB1   CG11  110.85  3.000
 1Z7  HB1   CB1   CA1   106.67  3.000
 1Z7  CG21  CB1   CA1   112.47  3.000
 1Z7  CG11  CB1   CA1   110.51  3.000
 1Z7  HG16  CG11  HG15  107.92  3.000
 1Z7  HG16  CG11  HG14  107.96  3.000
 1Z7  HG15  CG11  HG14  107.48  3.000
 1Z7  HG16  CG11  CB1   111.66  3.000
 1Z7  HG15  CG11  CB1   110.44  3.000
 1Z7  HG14  CG11  CB1   111.21  3.000
 1Z7  HG26  CG21  HG25  107.24  3.000
 1Z7  HG26  CG21  HG24  107.98  3.000
 1Z7  HG25  CG21  HG24  107.25  3.000
 1Z7  HG26  CG21  CB1   111.27  3.000
 1Z7  HG25  CG21  CB1   110.12  3.000
 1Z7  HG24  CG21  CB1   112.75  3.000
 1Z7  H1    N1    CA2   116.36  3.000
 1Z7  H1    N1    C1    117.97  3.000
 1Z7  CA2   N1    C1    124.84  3.000
 1Z7  HA3   CA2   CB2   108.05  3.000
 1Z7  HA3   CA2   C2    108.86  3.000
 1Z7  CB2   CA2   C2    111.10  3.000
 1Z7  HA3   CA2   N1    107.88  3.000
 1Z7  CB2   CA2   N1    112.49  3.000
 1Z7  C2    CA2   N1    108.37  3.000
 1Z7  N2    C2    O2    124.23  3.000
 1Z7  N2    C2    CA2   114.16  3.000
 1Z7  O2    C2    CA2   121.61  3.000
 1Z7  HB2   CB2   CG22  107.94  3.000
 1Z7  HB2   CB2   CG12  107.64  3.000
 1Z7  CG22  CB2   CG12  111.15  3.000
 1Z7  HB2   CB2   CA2   106.83  3.000
 1Z7  CG22  CB2   CA2   112.34  3.000
 1Z7  CG12  CB2   CA2   110.69  3.000
 1Z7  HG19  CG12  HG18  107.97  3.000
 1Z7  HG19  CG12  HG17  107.95  3.000
 1Z7  HG18  CG12  HG17  107.44  3.000
 1Z7  HG19  CG12  CB2   111.84  3.000
 1Z7  HG18  CG12  CB2   110.13  3.000
 1Z7  HG17  CG12  CB2   111.34  3.000
 1Z7  HG29  CG22  HG28  107.14  3.000
 1Z7  HG29  CG22  HG27  108.66  3.000
 1Z7  HG28  CG22  HG27  107.36  3.000
 1Z7  HG29  CG22  CB2   111.43  3.000
 1Z7  HG28  CG22  CB2   109.94  3.000
 1Z7  HG27  CG22  CB2   112.11  3.000
 1Z7  HA4   CA3   P     108.36  3.000
 1Z7  HA4   CA3   N2    107.27  3.000
 1Z7  P     CA3   N2    105.80  3.000
 1Z7  HA4   CA3   CB3   110.06  3.000
 1Z7  P     CA3   CB3   114.39  3.000
 1Z7  N2    CA3   CB3   110.65  3.000
 1Z7  HB21  CB3   HB11  105.63  3.000
 1Z7  HB21  CB3   CG    109.41  3.000
 1Z7  HB11  CB3   CG    109.38  3.000
 1Z7  HB21  CB3   CA3   108.12  3.000
 1Z7  HB11  CB3   CA3   108.98  3.000
 1Z7  CG    CB3   CA3   114.91  3.000
 1Z7  HG    CG    CD2   108.01  3.000
 1Z7  HG    CG    CD1   107.76  3.000
 1Z7  CD2   CG    CD1   110.45  3.000
 1Z7  HG    CG    CB3   108.55  3.000
 1Z7  CD2   CG    CB3   112.35  3.000
 1Z7  CD1   CG    CB3   109.57  3.000
 1Z7  HD13  CD1   HD12  107.81  3.000
 1Z7  HD13  CD1   HD11  107.51  3.000
 1Z7  HD12  CD1   HD11  107.61  3.000
 1Z7  HD13  CD1   CG    111.51  3.000
 1Z7  HD12  CD1   CG    111.33  3.000
 1Z7  HD11  CD1   CG    110.88  3.000
 1Z7  HD23  CD2   HD22  107.32  3.000
 1Z7  HD23  CD2   HD21  107.58  3.000
 1Z7  HD22  CD2   HD21  107.72  3.000
 1Z7  HD23  CD2   CG    110.85  3.000
 1Z7  HD22  CD2   CG    112.28  3.000
 1Z7  HD21  CD2   CG    110.89  3.000
 1Z7  HN1   N2    CA3   116.16  3.000
 1Z7  HN1   N2    C2    118.18  3.000
 1Z7  CA3   N2    C2    124.95  3.000
 1Z7  OP    P     O21   108.91  3.000
 1Z7  OP    P     O11   107.76  3.000
 1Z7  O21   P     O11   119.96  3.000
 1Z7  OP    P     CA3    99.13  3.000
 1Z7  O21   P     CA3   109.13  3.000
 1Z7  O11   P     CA3   109.91  3.000
 1Z7  HA5   CA4   OP    111.99  3.000
 1Z7  HA5   CA4   C3    108.74  3.000
 1Z7  OP    CA4   C3    110.78  3.000
 1Z7  HA5   CA4   CB4   108.08  3.000
 1Z7  OP    CA4   CB4   108.63  3.000
 1Z7  C3    CA4   CB4   108.53  3.000
 1Z7  HB22  CB4   HB12  107.14  3.000
 1Z7  HB22  CB4   CG3   109.92  3.000
 1Z7  HB12  CB4   CG3   110.60  3.000
 1Z7  HB22  CB4   CA4   108.67  3.000
 1Z7  HB12  CB4   CA4   108.90  3.000
 1Z7  CG3   CB4   CA4   111.49  3.000
 1Z7  CD21  CG3   CD11  118.58  3.000
 1Z7  CD21  CG3   CB4   120.43  3.000
 1Z7  CD11  CG3   CB4   120.97  3.000
 1Z7  HD1   CD11  CE1   119.72  3.000
 1Z7  HD1   CD11  CG3   119.51  3.000
 1Z7  CE1   CD11  CG3   120.77  3.000
 1Z7  HD2   CD21  CE2   119.56  3.000
 1Z7  HD2   CD21  CG3   119.55  3.000
 1Z7  CE2   CD21  CG3   120.89  3.000
 1Z7  HE1   CE1   CZ    120.00  3.000
 1Z7  HE1   CE1   CD11  119.82  3.000
 1Z7  CZ    CE1   CD11  120.18  3.000
 1Z7  HE2   CE2   CZ    120.10  3.000
 1Z7  HE2   CE2   CD21  119.86  3.000
 1Z7  CZ    CE2   CD21  120.04  3.000
 1Z7  HZ    CZ    CE2   120.22  3.000
 1Z7  HZ    CZ    CE1   120.24  3.000
 1Z7  CE2   CZ    CE1   119.54  3.000
 1Z7  O3    C3    OS    124.06  3.000
 1Z7  O3    C3    CA4   124.37  3.000
 1Z7  OS    C3    CA4   111.37  3.000
 1Z7  HS3   CS    HS2   109.19  3.000
 1Z7  HS3   CS    HS1   109.33  3.000
 1Z7  HS2   CS    HS1   109.32  3.000
 1Z7  HS3   CS    OS    111.27  3.000
 1Z7  HS2   CS    OS    111.54  3.000
 1Z7  HS1   CS    OS    106.11  3.000
 1Z7  CA4   OP    P     116.89  3.000
 1Z7  CS    OS    C3    117.24  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     92.50  30.0  2
 1Z7  Var_02    O     C     CA    CB     -51.90  30.0  3
 1Z7  Var_03    C     CA    CB    CG1    174.37  30.0  2
 1Z7  Var_04    CD1   CG    CB3   CA3    179.31  30.0  3
 1Z7  Var_05    O3    C3    OS    CS       0.78  30.0  1
 1Z7  Var_06    HG11  CG1   CB    CA      61.72  30.0  3
 1Z7  Var_07    HG21  CG2   CB    CA      61.59  30.0  3
 1Z7  Var_08    HG14  CG11  CB1   CA1     62.83  30.0  3
 1Z7  Var_09    HG24  CG21  CB1   CA1     57.54  30.0  3
 1Z7  Var_10    HG17  CG12  CB2   CA2     65.41  30.0  3
 1Z7  Var_11    HG27  CG22  CB2   CA2     62.84  30.0  3
 1Z7  Var_12    HD11  CD1   CG    CB3     63.95  30.0  3
 1Z7  Var_13    HD21  CD2   CG    CB3    -56.43  30.0  3
 1Z7  Var_14    HS1   CS    OS    C3    -179.52  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

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  OS    0.020
 1Z7  plan-2  O3    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

