# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 05:59:12 2021
#   Inital geometry file: a 211 line input string
#   Ligand name: N-(3-methylbutanoyl)-L-valyl-N~1~-{(1R)-1-[(S)-[(1S)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-aspartamide
#   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](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(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
 PP8  PP8  N-(3-methylbutanoyl)-L-valyl-N~1~-{(1R)-1-[(S)-[(1S)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-aspartamide  ligand  90  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PP8
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
 PP8  NV2   N  NH1   0  -0.625  18.2008   5.6774  18.0905
 PP8  CV1   C  CH2   0  -0.548  16.2436   4.8229  16.9551
 PP8  CV6   C  CH1   0  -0.214  19.2660   5.7262  19.0563
 PP8  CV2   C  CH1   0  -0.242  14.8609   4.9290  17.6104
 PP8  CV7   C  CH1   0  -0.244  20.6651   5.7111  18.3999
 PP8  CV3   C  CH3   0  -0.657  14.7438   6.1842  18.4692
 PP8  CV8   C  CH3   0  -0.653  20.8718   4.4045  17.6426
 PP8  CV4   C  CH3   0  -0.652  13.7737   4.9021  16.5430
 PP8  CV9   C  CH3   0  -0.676  20.9137   6.9107  17.4916
 PP8  CV5   C  C     0   0.543  17.3348   4.6500  17.9849
 PP8  CR    C  C     0   0.578  19.0918   6.9576  19.9361
 PP8  OV1   O  O     0  -0.497  17.4024   3.6455  18.6799
 PP8  OV2   O  O     0  -0.484  18.6439   8.0081  19.5005
 PP8  N1    N  NH1   0  -0.629  19.5047   6.8066  21.2068
 PP8  C1    C  CH1   0  -0.261  19.4400   7.8584  22.1997
 PP8  C2    C  CH2   0  -0.550  18.9311   7.2888  23.5163
 PP8  C4    C  C     0   0.524  18.8352   8.2772  24.6610
 PP8  O2    O  O     0  -0.494  19.1543   7.9689  25.7990
 PP8  N2    N  NH2   0  -0.804  18.3346   9.4853  24.3518
 PP8  C3    C  C     0   0.612  20.8206   8.5113  22.3539
 PP8  O1    O  O     0  -0.454  21.4729   8.4081  23.3748
 PP8  NL    N  NH1   0  -0.656  21.2267   9.1650  21.2488
 PP8  CAL   C  CH1   0  -0.382  22.5470   9.7257  21.0584
 PP8  CBL   C  CH2   0  -0.426  23.3793   8.9178  20.0595
 PP8  CGL   C  CH1   0  -0.242  23.6665   7.4829  20.5099
 PP8  CL1   C  CH3   0  -0.660  24.3397   6.7141  19.3775
 PP8  CL2   C  CH3   0  -0.661  24.5308   7.4399  21.7657
 PP8  P     P  P     0   1.429  22.2807  11.4438  20.5024
 PP8  O3    O  O     0  -0.693  21.2867  11.5338  19.4048
 PP8  O4    O  OH1   0  -0.749  23.7232  12.0623  20.1763
 PP8  O5    O  O2    0  -0.588  21.8360  12.1865  21.8566
 PP8  C5    C  CH1   0  -0.067  22.3943  13.3847  22.3565
 PP8  C6    C  CH2   0  -0.526  21.4592  13.9429  23.4359
 PP8  C7    C  CH3   0  -0.427  25.6292  14.1271  23.9457
 PP8  CE2   C  CR6   0   0.092  21.5166  13.1883  24.7369
 PP8  CZ    C  CR16  0  -0.300  22.1667  13.7500  25.8338
 PP8  CD2   C  CR16  0  -0.288  20.9625  11.9158  24.8692
 PP8  CE1   C  CR16  0  -0.240  22.2602  13.0640  27.0377
 PP8  CD1   C  CR16  0  -0.270  21.7037  11.7987  27.1585
 PP8  CG    C  CR16  0  -0.252  21.0542  11.2278  26.0709
 PP8  CT    C  C     0   0.588  23.7653  13.0966  22.9485
 PP8  OT1   O  O2    0  -0.449  24.3621  14.2235  23.2909
 PP8  OT2   O  O     0  -0.426  24.2234  11.9983  23.1098
 PP8  HNV2  H  HNH1  0   0.399  18.0473   6.4923  17.5181
 PP8  HV11  H  HCH2  0   0.266  16.2699   3.9480  16.2998
 PP8  HV12  H  HCH2  0   0.242  16.4167   5.6974  16.3210
 PP8  HV6   H  HCH1  0   0.289  19.1802   4.8306  19.6745
 PP8  HV2   H  HCH1  0   0.230  14.7308   4.0541  18.2549
 PP8  HV7   H  HCH1  0   0.245  21.3918   5.7407  19.2200
 PP8  HV31  H  HCH3  0   0.232  13.7634   6.2370  18.9451
 PP8  HV32  H  HCH3  0   0.230  15.4926   6.2221  19.2623
 PP8  HV33  H  HCH3  0   0.217  14.8622   7.0844  17.8610
 PP8  HV81  H  HCH3  0   0.236  21.8832   4.3596  17.2369
 PP8  HV82  H  HCH3  0   0.232  20.7333   3.5384  18.2906
 PP8  HV83  H  HCH3  0   0.226  20.1766   4.3175  16.8063
 PP8  HV41  H  HCH3  0   0.230  12.7814   4.9462  16.9944
 PP8  HV42  H  HCH3  0   0.217  13.8689   5.7552  15.8677
 PP8  HV43  H  HCH3  0   0.228  13.8261   3.9931  15.9417
 PP8  HV91  H  HCH3  0   0.239  21.8976   6.8312  17.0279
 PP8  HV92  H  HCH3  0   0.232  20.1833   6.9639  16.6821
 PP8  HV93  H  HCH3  0   0.227  20.8905   7.8588  18.0287
 PP8  HN1   H  HNH1  0   0.416  19.8610   5.9098  21.5019
 PP8  H1    H  HCH1  0   0.295  18.7437   8.6066  21.8139
 PP8  H21   H  HCH2  0   0.297  17.9306   6.8813  23.3434
 PP8  H22   H  HCH2  0   0.272  19.5612   6.4612  23.8424
 PP8  HN21  H  HNH2  0   0.410  17.9556   9.7021  23.4464
 PP8  HN22  H  HNH2  0   0.403  18.1508  10.1499  25.0856
 PP8  HNL   H  HNH1  0   0.397  20.5883   9.2203  20.4668
 PP8  HAL   H  HCH1  0   0.308  23.0477   9.7678  22.0258
 PP8  HBL1  H  HCH2  0   0.238  22.8641   8.9014  19.0934
 PP8  HBL2  H  HCH2  0   0.245  24.3308   9.4299  19.8906
 PP8  HGL   H  HCH1  0   0.219  22.7110   6.9920  20.7288
 PP8  HL11  H  HCH3  0   0.231  24.5583   5.6878  19.6759
 PP8  HL12  H  HCH3  0   0.230  23.7096   6.6723  18.4880
 PP8  HL13  H  HCH3  0   0.221  25.2834   7.1856  19.0938
 PP8  HL21  H  HCH3  0   0.231  24.7422   6.4087  22.0524
 PP8  HL22  H  HCH3  0   0.216  25.4885   7.9372  21.5931
 PP8  HL23  H  HCH3  0   0.233  24.0504   7.9175  22.6190
 PP8  HO4   H  HOH1  0   0.501  23.8221  12.3565  19.2606
 PP8  H5    H  HCH1  0   0.292  22.4899  14.1324  21.5629
 PP8  H61   H  HCH2  0   0.273  21.7303  14.9859  23.6027
 PP8  H62   H  HCH2  0   0.281  20.4480  13.9493  23.0234
 PP8  H71   H  HCH3  0   0.256  25.9289  15.1466  24.1670
 PP8  H72   H  HCH3  0   0.241  25.5512  13.5619  24.8739
 PP8  H73   H  HCH3  0   0.245  26.3726  13.6618  23.2994
 PP8  HZ    H  HCR6  0   0.249  22.5999  14.7399  25.7479
 PP8  HD2   H  HCR6  0   0.243  20.4521  11.4543  24.0346
 PP8  HE1   H  HCR6  0   0.254  22.7660  13.5197  27.8792
 PP8  HD1   H  HCR6  0   0.253  21.7705  11.2608  28.0955
 PP8  HG    H  HCR6  0   0.257  20.6204  10.2404  26.1610

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
 PP8  NV2  CV6   single    1.439  0.020  1.439
 PP8  NV2  CV5   single    1.348  0.020  1.348
 PP8  NV2  HNV2  single    0.860  0.020  1.020
 PP8  CV1  CV2   single    1.534  0.020  1.534
 PP8  CV1  CV5   single    1.510  0.020  1.510
 PP8  CV1  HV11  single    0.970  0.020  1.090
 PP8  CV1  HV12  single    0.970  0.020  1.090
 PP8  CV6  CV7   single    1.546  0.020  1.546
 PP8  CV6  CR    single    1.523  0.020  1.523
 PP8  CV6  HV6   single    0.970  0.020  1.090
 PP8  CV2  CV3   single    1.525  0.020  1.525
 PP8  CV2  CV4   single    1.524  0.020  1.524
 PP8  CV2  HV2   single    0.970  0.020  1.090
 PP8  CV7  CV8   single    1.524  0.020  1.524
 PP8  CV7  CV9   single    1.525  0.020  1.525
 PP8  CV7  HV7   single    0.970  0.020  1.090
 PP8  CV3  HV31  single    0.970  0.020  1.090
 PP8  CV3  HV32  single    0.970  0.020  1.090
 PP8  CV3  HV33  single    0.970  0.020  1.090
 PP8  CV8  HV81  single    0.970  0.020  1.090
 PP8  CV8  HV82  single    0.970  0.020  1.090
 PP8  CV8  HV83  single    0.970  0.020  1.090
 PP8  CV4  HV41  single    0.970  0.020  1.090
 PP8  CV4  HV42  single    0.970  0.020  1.090
 PP8  CV4  HV43  single    0.970  0.020  1.090
 PP8  CV9  HV91  single    0.970  0.020  1.090
 PP8  CV9  HV92  single    0.970  0.020  1.090
 PP8  CV9  HV93  single    0.970  0.020  1.090
 PP8  CV5  OV1   double    1.223  0.020  1.223
 PP8  CR   OV2   double    1.222  0.020  1.222
 PP8  CR   N1    single    1.345  0.020  1.345
 PP8  N1   C1    single    1.448  0.020  1.448
 PP8  N1   HN1   single    0.860  0.020  1.020
 PP8  C1   C2    single    1.522  0.020  1.522
 PP8  C1   C3    single    1.535  0.020  1.535
 PP8  C1   H1    single    0.970  0.020  1.090
 PP8  C2   C4    single    1.515  0.020  1.515
 PP8  C2   H21   single    0.970  0.020  1.090
 PP8  C2   H22   single    0.970  0.020  1.090
 PP8  C4   O2    double    1.222  0.020  1.222
 PP8  C4   N2    single    1.344  0.020  1.344
 PP8  N2   HN21  single    0.860  0.020  1.020
 PP8  N2   HN22  single    0.860  0.020  1.020
 PP8  C3   O1    double    1.216  0.020  1.216
 PP8  C3   NL    single    1.347  0.020  1.347
 PP8  NL   CAL   single    1.447  0.020  1.447
 PP8  NL   HNL   single    0.860  0.020  1.020
 PP8  CAL  CBL   single    1.531  0.020  1.531
 PP8  CAL  P     single    1.825  0.020  1.825
 PP8  CAL  HAL   single    0.970  0.020  1.090
 PP8  CBL  CGL   single    1.531  0.020  1.531
 PP8  CBL  HBL1  single    0.970  0.020  1.090
 PP8  CBL  HBL2  single    0.970  0.020  1.090
 PP8  CGL  CL1   single    1.525  0.020  1.525
 PP8  CGL  CL2   single    1.525  0.020  1.525
 PP8  CGL  HGL   single    0.970  0.020  1.090
 PP8  CL1  HL11  single    0.970  0.020  1.090
 PP8  CL1  HL12  single    0.970  0.020  1.090
 PP8  CL1  HL13  single    0.970  0.020  1.090
 PP8  CL2  HL21  single    0.970  0.020  1.090
 PP8  CL2  HL22  single    0.970  0.020  1.090
 PP8  CL2  HL23  single    0.970  0.020  1.090
 PP8  P    O3    double    1.484  0.020  1.484
 PP8  P    O4    single    1.603  0.020  1.603
 PP8  P    O5    single    1.607  0.020  1.607
 PP8  O4   HO4   single    0.850  0.020  0.980
 PP8  O5   C5    single    1.413  0.020  1.413
 PP8  C5   C6    single    1.533  0.020  1.533
 PP8  C5   CT    single    1.521  0.020  1.521
 PP8  C5   H5    single    0.970  0.020  1.090
 PP8  C6   CE2   single    1.505  0.020  1.505
 PP8  C6   H61   single    0.970  0.020  1.090
 PP8  C6   H62   single    0.970  0.020  1.090
 PP8  C7   OT1   single    1.430  0.020  1.430
 PP8  C7   H71   single    0.970  0.020  1.090
 PP8  C7   H72   single    0.970  0.020  1.090
 PP8  C7   H73   single    0.970  0.020  1.090
 PP8  CE2  CZ    aromatic  1.393  0.020  1.393
 PP8  CE2  CD2   aromatic  1.394  0.020  1.394
 PP8  CZ   CE1   aromatic  1.389  0.020  1.389
 PP8  CZ   HZ    single    0.930  0.020  1.080
 PP8  CD2  CG    aromatic  1.388  0.020  1.388
 PP8  CD2  HD2   single    0.930  0.020  1.080
 PP8  CE1  CD1   aromatic  1.388  0.020  1.388
 PP8  CE1  HE1   single    0.930  0.020  1.080
 PP8  CD1  CG    aromatic  1.389  0.020  1.389
 PP8  CD1  HD1   single    0.930  0.020  1.080
 PP8  CG   HG    single    0.930  0.020  1.080
 PP8  CT   OT1   single    1.320  0.020  1.320
 PP8  CT   OT2   double    1.201  0.020  1.201

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
 PP8  HNV2  NV2  CV5   118.30  3.000
 PP8  HNV2  NV2  CV6   117.82  3.000
 PP8  CV5   NV2  CV6   123.65  3.000
 PP8  HV12  CV1  HV11  106.77  3.000
 PP8  HV12  CV1  CV5   111.86  3.000
 PP8  HV11  CV1  CV5   107.44  3.000
 PP8  HV12  CV1  CV2   109.57  3.000
 PP8  HV11  CV1  CV2   109.45  3.000
 PP8  CV5   CV1  CV2   111.59  3.000
 PP8  HV6   CV6  CR    109.09  3.000
 PP8  HV6   CV6  CV7   107.68  3.000
 PP8  CR    CV6  CV7   110.89  3.000
 PP8  HV6   CV6  NV2   107.11  3.000
 PP8  CR    CV6  NV2   109.29  3.000
 PP8  CV7   CV6  NV2   112.63  3.000
 PP8  HV2   CV2  CV4   108.28  3.000
 PP8  HV2   CV2  CV3   108.49  3.000
 PP8  CV4   CV2  CV3   110.74  3.000
 PP8  HV2   CV2  CV1   107.67  3.000
 PP8  CV4   CV2  CV1   110.04  3.000
 PP8  CV3   CV2  CV1   111.51  3.000
 PP8  HV7   CV7  CV9   108.44  3.000
 PP8  HV7   CV7  CV8   107.76  3.000
 PP8  CV9   CV7  CV8   110.87  3.000
 PP8  HV7   CV7  CV6   106.38  3.000
 PP8  CV9   CV7  CV6   113.13  3.000
 PP8  CV8   CV7  CV6   110.00  3.000
 PP8  HV33  CV3  HV32  107.55  3.000
 PP8  HV33  CV3  HV31  107.47  3.000
 PP8  HV32  CV3  HV31  107.33  3.000
 PP8  HV33  CV3  CV2   110.87  3.000
 PP8  HV32  CV3  CV2   112.65  3.000
 PP8  HV31  CV3  CV2   110.75  3.000
 PP8  HV83  CV8  HV82  108.13  3.000
 PP8  HV83  CV8  HV81  107.61  3.000
 PP8  HV82  CV8  HV81  107.82  3.000
 PP8  HV83  CV8  CV7   111.27  3.000
 PP8  HV82  CV8  CV7   111.62  3.000
 PP8  HV81  CV8  CV7   110.23  3.000
 PP8  HV43  CV4  HV42  107.81  3.000
 PP8  HV43  CV4  HV41  107.78  3.000
 PP8  HV42  CV4  HV41  107.68  3.000
 PP8  HV43  CV4  CV2   111.49  3.000
 PP8  HV42  CV4  CV2   110.92  3.000
 PP8  HV41  CV4  CV2   111.00  3.000
 PP8  HV93  CV9  HV92  107.99  3.000
 PP8  HV93  CV9  HV91  106.98  3.000
 PP8  HV92  CV9  HV91  106.97  3.000
 PP8  HV93  CV9  CV7   112.79  3.000
 PP8  HV92  CV9  CV7   111.77  3.000
 PP8  HV91  CV9  CV7   110.05  3.000
 PP8  OV1   CV5  CV1   121.42  3.000
 PP8  OV1   CV5  NV2   123.08  3.000
 PP8  CV1   CV5  NV2   115.49  3.000
 PP8  N1    CR   OV2   123.09  3.000
 PP8  N1    CR   CV6   114.82  3.000
 PP8  OV2   CR   CV6   122.06  3.000
 PP8  HN1   N1   C1    117.44  3.000
 PP8  HN1   N1   CR    118.99  3.000
 PP8  C1    N1   CR    123.56  3.000
 PP8  H1    C1   C3    108.51  3.000
 PP8  H1    C1   C2    110.40  3.000
 PP8  C3    C1   C2    111.90  3.000
 PP8  H1    C1   N1    106.49  3.000
 PP8  C3    C1   N1    109.74  3.000
 PP8  C2    C1   N1    109.65  3.000
 PP8  H22   C2   H21   107.04  3.000
 PP8  H22   C2   C4    107.81  3.000
 PP8  H21   C2   C4    107.72  3.000
 PP8  H22   C2   C1    110.46  3.000
 PP8  H21   C2   C1    107.97  3.000
 PP8  C4    C2   C1    115.50  3.000
 PP8  N2    C4   O2    122.59  3.000
 PP8  N2    C4   C2    115.86  3.000
 PP8  O2    C4   C2    121.51  3.000
 PP8  HN22  N2   HN21  116.44  3.000
 PP8  HN22  N2   C4    119.59  3.000
 PP8  HN21  N2   C4    122.79  3.000
 PP8  NL    C3   O1    124.64  3.000
 PP8  NL    C3   C1    113.28  3.000
 PP8  O1    C3   C1    122.05  3.000
 PP8  HNL   NL   CAL   116.95  3.000
 PP8  HNL   NL   C3    118.09  3.000
 PP8  CAL   NL   C3    124.84  3.000
 PP8  HAL   CAL  P     107.52  3.000
 PP8  HAL   CAL  CBL   110.47  3.000
 PP8  P     CAL  CBL   112.17  3.000
 PP8  HAL   CAL  NL    108.50  3.000
 PP8  P     CAL  NL    105.77  3.000
 PP8  CBL   CAL  NL    112.18  3.000
 PP8  HBL2  CBL  HBL1  106.26  3.000
 PP8  HBL2  CBL  CGL   108.73  3.000
 PP8  HBL1  CBL  CGL   109.50  3.000
 PP8  HBL2  CBL  CAL   109.07  3.000
 PP8  HBL1  CBL  CAL   109.13  3.000
 PP8  CGL   CBL  CAL   113.87  3.000
 PP8  HGL   CGL  CL2   108.48  3.000
 PP8  HGL   CGL  CL1   107.89  3.000
 PP8  CL2   CGL  CL1   110.30  3.000
 PP8  HGL   CGL  CBL   108.35  3.000
 PP8  CL2   CGL  CBL   112.02  3.000
 PP8  CL1   CGL  CBL   109.68  3.000
 PP8  HL13  CL1  HL12  107.69  3.000
 PP8  HL13  CL1  HL11  107.70  3.000
 PP8  HL12  CL1  HL11  107.62  3.000
 PP8  HL13  CL1  CGL   110.88  3.000
 PP8  HL12  CL1  CGL   111.70  3.000
 PP8  HL11  CL1  CGL   111.07  3.000
 PP8  HL23  CL2  HL22  108.09  3.000
 PP8  HL23  CL2  HL21  107.10  3.000
 PP8  HL22  CL2  HL21  107.56  3.000
 PP8  HL23  CL2  CGL   112.50  3.000
 PP8  HL22  CL2  CGL   110.72  3.000
 PP8  HL21  CL2  CGL   110.67  3.000
 PP8  O5    P    O4    104.01  3.000
 PP8  O5    P    O3    114.20  3.000
 PP8  O4    P    O3    115.40  3.000
 PP8  O5    P    CAL   102.63  3.000
 PP8  O4    P    CAL   107.09  3.000
 PP8  O3    P    CAL   112.34  3.000
 PP8  HO4   O4   P     113.71  3.000
 PP8  C5    O5   P     125.48  3.000
 PP8  H5    C5   CT    109.45  3.000
 PP8  H5    C5   C6    108.35  3.000
 PP8  CT    C5   C6    110.16  3.000
 PP8  H5    C5   O5    110.93  3.000
 PP8  CT    C5   O5    109.47  3.000
 PP8  C6    C5   O5    108.46  3.000
 PP8  H62   C6   H61   106.40  3.000
 PP8  H62   C6   CE2   111.39  3.000
 PP8  H61   C6   CE2   109.75  3.000
 PP8  H62   C6   C5    107.51  3.000
 PP8  H61   C6   C5    107.71  3.000
 PP8  CE2   C6   C5    113.75  3.000
 PP8  H73   C7   H72   109.43  3.000
 PP8  H73   C7   H71   109.50  3.000
 PP8  H72   C7   H71   109.47  3.000
 PP8  H73   C7   OT1   111.22  3.000
 PP8  H72   C7   OT1   111.20  3.000
 PP8  H71   C7   OT1   105.95  3.000
 PP8  CD2   CE2  CZ    118.60  3.000
 PP8  CD2   CE2  C6    121.64  3.000
 PP8  CZ    CE2  C6    119.75  3.000
 PP8  HZ    CZ   CE1   119.53  3.000
 PP8  HZ    CZ   CE2   119.49  3.000
 PP8  CE1   CZ   CE2   120.98  3.000
 PP8  HD2   CD2  CG    119.20  3.000
 PP8  HD2   CD2  CE2   120.24  3.000
 PP8  CG    CD2  CE2   120.56  3.000
 PP8  HE1   CE1  CD1   120.24  3.000
 PP8  HE1   CE1  CZ    119.83  3.000
 PP8  CD1   CE1  CZ    119.93  3.000
 PP8  HD1   CD1  CG    120.15  3.000
 PP8  HD1   CD1  CE1   120.24  3.000
 PP8  CG    CD1  CE1   119.60  3.000
 PP8  HG    CG   CD1   119.80  3.000
 PP8  HG    CG   CD2   119.87  3.000
 PP8  CD1   CG   CD2   120.33  3.000
 PP8  OT2   CT   OT1   124.98  3.000
 PP8  OT2   CT   C5    124.70  3.000
 PP8  OT1   CT   C5    110.29  3.000
 PP8  CT    OT1  C7    117.51  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
 PP8  CONST_01  CD1   CE1  CZ   CE2     0.00   0.0  0
 PP8  CONST_02  CD1   CG   CD2  CE2     0.00   0.0  0
 PP8  CONST_03  CG    CD2  CE2  CZ      0.00   0.0  0
 PP8  CONST_04  CG    CD1  CE1  CZ      0.00   0.0  0
 PP8  CONST_05  CE1   CZ   CE2  CD2     0.00   0.0  0
 PP8  CONST_06  CE1   CD1  CG   CD2     0.00   0.0  0
 PP8  CONST_07  CE1   CZ   CE2  C6    180.00   0.0  0
 PP8  CONST_08  CG    CD2  CE2  C6    180.00   0.0  0
 PP8  CONST_09  HE1   CE1  CZ   CE2   180.00   0.0  0
 PP8  CONST_10  HG    CG   CD2  CE2   180.00   0.0  0
 PP8  CONST_11  HD2   CD2  CE2  CZ    180.00   0.0  0
 PP8  CONST_12  HD1   CD1  CE1  CZ    180.00   0.0  0
 PP8  CONST_13  HZ    CZ   CE2  CD2   180.00   0.0  0
 PP8  CONST_14  CV6   NV2  CV5  CV1   180.00   0.0  0
 PP8  CONST_15  OV1   CV5  NV2  CV6     0.00   0.0  0
 PP8  CONST_16  C1    N1   CR   CV6   180.00   0.0  0
 PP8  CONST_17  C1    N1   CR   OV2     0.00   0.0  0
 PP8  CONST_18  CAL   NL   C3   C1    180.00   0.0  0
 PP8  CONST_19  CAL   NL   C3   O1      0.00   0.0  0
 PP8  CONST_20  HNV2  NV2  CV5  CV1     0.00   0.0  0
 PP8  CONST_21  HN1   N1   CR   CV6     0.00   0.0  0
 PP8  CONST_22  HNL   NL   C3   C1      0.00   0.0  0
 PP8  CONST_23  HN21  N2   C4   C2      0.00   0.0  0
 PP8  CONST_24  HN22  N2   C4   C2    180.00   0.0  0
 PP8  Var_01    CZ    CE2  C6   C5    105.82  30.0  2
 PP8  Var_02    CV2   CV1  CV5  NV2  -113.50  30.0  1
 PP8  Var_03    CV5   CV1  CV2  CV3    64.74  30.0  1
 PP8  Var_04    O2    C4   C2   C1   -139.83  30.0  3
 PP8  Var_05    CL1   CGL  CBL  CAL   172.75  30.0  3
 PP8  Var_06    OT2   CT   OT1  C7     -2.30  30.0  1
 PP8  Var_07    HV31  CV3  CV2  CV1  -178.86  30.0  3
 PP8  Var_08    HV41  CV4  CV2  CV1   178.27  30.0  3
 PP8  Var_09    HV81  CV8  CV7  CV6  -176.02  30.0  3
 PP8  Var_10    HV91  CV9  CV7  CV6  -177.94  30.0  3
 PP8  Var_11    HL11  CL1  CGL  CBL   179.79  30.0  3
 PP8  Var_12    HL21  CL2  CGL  CBL  -178.59  30.0  3
 PP8  Var_13    H71   C7   OT1  CT   -178.23  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
 PP8  chir_01  CV6  NV2  CV7  CR   negativ
 PP8  chir_02  C1   N1   C2   C3   negativ
 PP8  chir_03  CAL  P    NL   CBL  negativ
 PP8  chir_05  C5   O5   CT   C6   positiv
 PP8  chir_06  P    O3   O4   O5   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
 PP8  plan-1  C6    0.020
 PP8  plan-1  CE2   0.020
 PP8  plan-1  CZ    0.020
 PP8  plan-1  CD2   0.020
 PP8  plan-1  CE1   0.020
 PP8  plan-1  CD1   0.020
 PP8  plan-1  CG    0.020
 PP8  plan-1  HZ    0.020
 PP8  plan-1  HD2   0.020
 PP8  plan-1  HE1   0.020
 PP8  plan-1  HD1   0.020
 PP8  plan-1  HG    0.020
 PP8  plan-2  C5    0.020
 PP8  plan-2  CT    0.020
 PP8  plan-2  OT1   0.020
 PP8  plan-2  OT2   0.020
 PP8  plan-3  NV2   0.020
 PP8  plan-3  CV1   0.020
 PP8  plan-3  CV6   0.020
 PP8  plan-3  CV5   0.020
 PP8  plan-3  OV1   0.020
 PP8  plan-3  HNV2  0.020
 PP8  plan-4  CV6   0.020
 PP8  plan-4  CR    0.020
 PP8  plan-4  OV2   0.020
 PP8  plan-4  N1    0.020
 PP8  plan-4  C1    0.020
 PP8  plan-4  HN1   0.020
 PP8  plan-5  C2    0.020
 PP8  plan-5  C4    0.020
 PP8  plan-5  O2    0.020
 PP8  plan-5  N2    0.020
 PP8  plan-5  HN21  0.020
 PP8  plan-5  HN22  0.020
 PP8  plan-6  C1    0.020
 PP8  plan-6  C3    0.020
 PP8  plan-6  O1    0.020
 PP8  plan-6  NL    0.020
 PP8  plan-6  CAL   0.020
 PP8  plan-6  HNL   0.020

