# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 08:07:09 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-alaninamide
#   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](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2
#
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
 0P1  0P1  N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-alaninamide  peptide  81  42  .  2019-03-22  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_0P1
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
 0P1  C1    C  C      0   0.751  17.3943   5.1006  18.5979
 0P1  O1    O  O      0  -0.479  16.5032   5.6419  19.2184
 0P1  O2    O  O2     0  -0.544  17.2712   4.6346  17.3493
 0P1  C2    C  CH2    0  -0.199  15.9800   4.7304  16.7452
 0P1  C3    C  C      0   0.028  15.0130   3.7270  17.3076
 0P1  C4    C  C1     0  -0.294  13.8367   4.1418  17.9206
 0P1  C5    C  C1     0  -0.206  12.9356   3.2130  18.4250
 0P1  C6    C  C1     0  -0.296  13.2126   1.8559  18.3342
 0P1  C7    C  C1     0  -0.280  14.3889   1.4328  17.7272
 0P1  C8    C  C1     0  -0.269  15.2824   2.3629  17.2159
 0P1  N     N  NH1    0  -0.534  18.6324   4.8821  19.0793
 0P1  CA    C  CH1    0  -0.241  19.0230   5.4010  20.3622
 0P1  C     C  C      0   0.528  18.9862   6.9310  20.3764
 0P1  O     O  O      0  -0.563  19.1774   7.5916  19.3697
 0P1  CB    C  CH3    0  -0.694  20.4425   4.9472  20.6932
 0P1  N1    N  NH1    0  -0.527  18.7825   7.4661  21.5927
 0P1  CA1   C  CH1    0  -0.187  18.9801   8.8732  21.8786
 0P1  C9    C  C      0   0.490  20.4843   9.1310  22.0345
 0P1  O3    O  O      0  -0.376  21.1141   8.5784  22.9270
 0P1  CB1   C  CH3    0  -0.671  18.2325   9.2515  23.1458
 0P1  CA2   C  CH1    0  -0.372  22.4175  10.2994  21.0112
 0P1  CB2   C  CH2    0  -0.400  23.0212   9.7086  19.7350
 0P1  CG    C  CH1    0  -0.256  23.0067   8.1822  19.6363
 0P1  CD1   C  CH3    0  -0.659  23.4755   7.7527  18.2497
 0P1  CD2   C  CH3    0  -0.649  23.8640   7.5260  20.7126
 0P1  N2    N  NH1    0  -0.647  21.0130   9.9652  21.1334
 0P1  P     P  P      0   1.254  22.5900  12.1382  21.0088
 0P1  O11   O  O      0  -0.778  24.0351  12.5367  20.8783
 0P1  O21   O  OP    -1  -0.719  21.5470  12.6893  20.0765
 0P1  CA3   C  CH1    0  -0.075  22.9010  13.2413  23.4028
 0P1  CB3   C  CH2    0  -0.579  22.0875  13.6662  24.6361
 0P1  CG1   C  CR6    0   0.131  21.7099  12.5316  25.5464
 0P1  CD11  C  CR16   0  -0.275  22.4670  12.2594  26.6843
 0P1  CD21  C  CR16   0  -0.161  20.6140  11.7176  25.2683
 0P1  CE1   C  CR16   0  -0.276  22.1441  11.1993  27.5213
 0P1  CE2   C  CR16   0  -0.319  20.2863  10.6587  26.1034
 0P1  CZ    C  CR16   0  -0.224  21.0513  10.3938  27.2320
 0P1  CC    C  C      0   0.567  24.1332  12.4738  23.8563
 0P1  CS    C  CH3    0  -0.438  26.2262  12.7329  24.9007
 0P1  OP    O  O2     0  -0.613  22.0939  12.4615  22.5706
 0P1  H21   H  HCH2   0   0.237  15.5840   5.7436  16.8324
 0P1  H22   H  HCH2   0   0.259  16.1630   4.5345  15.6887
 0P1  H41   H  H      0   0.238  13.6216   5.2000  18.0035
 0P1  H51   H  H      0   0.252  12.0221   3.5503  18.8976
 0P1  H61   H  H      0   0.250  12.5143   1.1300  18.7301
 0P1  H71   H  H      0   0.256  14.6084   0.3757  17.6485
 0P1  H81   H  H      0   0.255  16.1937   2.0220  16.7385
 0P1  H     H  HNH1   0   0.410  19.3447   4.5219  18.4630
 0P1  HA    H  HCH1   0   0.292  18.3462   5.0162  21.1309
 0P1  HB1   H  HCH3   0   0.293  20.7376   5.3052  21.6781
 0P1  HB2   H  HCH3   0   0.216  20.5024   3.8593  20.6975
 0P1  HB3   H  HCH3   0   0.267  21.1574   5.3318  19.9635
 0P1  H1    H  HNH1   0   0.391  18.6857   6.8468  22.3836
 0P1  HA1   H  HCH1   0   0.241  18.5761   9.4482  21.0438
 0P1  HB11  H  HCH3   0   0.253  18.3754  10.3076  23.3713
 0P1  HB21  H  HCH3   0   0.265  17.1648   9.0738  23.0229
 0P1  HB31  H  HCH3   0   0.176  18.5826   8.6711  23.9999
 0P1  HA2   H  HCH1   0   0.254  22.9358   9.9131  21.8880
 0P1  HB12  H  HCH2   0   0.229  22.4890  10.1262  18.8734
 0P1  HB22  H  HCH2   0   0.167  24.0559  10.0553  19.6513
 0P1  HG    H  HCH1   0   0.248  21.9759   7.8348  19.7576
 0P1  HD11  H  HCH3   0   0.186  23.4486   6.6669  18.1418
 0P1  HD12  H  HCH3   0   0.232  22.8480   8.1796  17.4652
 0P1  HD13  H  HCH3   0   0.249  24.5026   8.0783  18.0670
 0P1  HD21  H  HCH3   0   0.172  23.8571   6.4397  20.6050
 0P1  HD22  H  HCH3   0   0.262  24.9025   7.8590  20.6389
 0P1  HD23  H  HCH3   0   0.247  23.5094   7.7549  21.7172
 0P1  HN2   H  HNH1   0   0.380  20.4029  10.3650  20.4363
 0P1  HA3   H  HCH1   0   0.306  23.2321  14.1595  22.9048
 0P1  HB13  H  HCH2   0   0.264  22.6662  14.4086  25.1887
 0P1  HB23  H  HCH2   0   0.276  21.1948  14.1784  24.2703
 0P1  HD1   H  HCR6   0   0.253  23.3178  12.8877  26.9242
 0P1  HD2   H  HCR6   0   0.237  20.0051  11.9171  24.3953
 0P1  HE1   H  HCR6   0   0.243  22.7446  11.0067  28.4013
 0P1  HE2   H  HCR6   0   0.247  19.4272  10.0406  25.8763
 0P1  HZ    H  HCR6   0   0.251  20.7936   9.5694  27.8845
 0P1  HS1   H  HCH3   0   0.230  26.8337  13.5670  25.2395
 0P1  HS2   H  HCH3   0   0.182  25.9709  12.1022  25.7523
 0P1  HS3   H  HCH3   0   0.187  26.7905  12.1460  24.1764
 0P1  OS    O  O2     0  -0.357  25.0602  13.3069  24.3120
 0P1  O4    O  O      0  -0.448  24.2396  11.2762  23.8709

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
 0P1  C1    O1    double    1.213  0.020  1.213
 0P1  C1    O2    single    1.338  0.020  1.338
 0P1  O2    C2    single    1.429  0.020  1.429
 0P1  C2    C3    single    1.503  0.020  1.503
 0P1  C2    H21   single    0.970  0.020  1.090
 0P1  C2    H22   single    0.970  0.020  1.090
 0P1  C3    C4    aromatic  1.390  0.020  1.390
 0P1  C3    C8    aromatic  1.394  0.020  1.394
 0P1  C4    C5    aromatic  1.389  0.020  1.389
 0P1  C4    H41   single    0.930  0.020  1.080
 0P1  C5    C6    aromatic  1.388  0.020  1.388
 0P1  C5    H51   single    0.930  0.020  1.080
 0P1  C6    C7    aromatic  1.390  0.020  1.390
 0P1  C6    H61   single    0.930  0.020  1.080
 0P1  C7    C8    aromatic  1.387  0.020  1.387
 0P1  C7    H71   single    0.930  0.020  1.080
 0P1  C8    H81   single    0.930  0.020  1.080
 0P1  N     CA    single    1.458  0.019  1.458
 0P1  N     H     single    0.860  0.020  0.860
 0P1  CA    C     single    1.525  0.021  1.525
 0P1  CA    CB    single    1.521  0.033  1.521
 0P1  CA    HA    single    0.970  0.020  0.970
 0P1  C     O     double    1.231  0.020  1.231
 0P1  CB    HB1   single    0.970  0.020  1.090
 0P1  CB    HB2   single    0.970  0.020  1.090
 0P1  CB    HB3   single    0.970  0.020  1.090
 0P1  N1    CA1   single    1.449  0.020  1.449
 0P1  N1    H1    single    0.860  0.020  1.020
 0P1  CA1   C9    single    1.534  0.020  1.534
 0P1  CA1   CB1   single    1.519  0.020  1.519
 0P1  CA1   HA1   single    0.970  0.020  1.090
 0P1  C9    O3    double    1.224  0.020  1.224
 0P1  CB1   HB11  single    0.970  0.020  1.090
 0P1  CB1   HB21  single    0.970  0.020  1.090
 0P1  CB1   HB31  single    0.970  0.020  1.090
 0P1  CA2   CB2   single    1.530  0.020  1.530
 0P1  CA2   N2    single    1.449  0.020  1.449
 0P1  CA2   P     single    1.847  0.020  1.847
 0P1  CA2   HA2   single    0.970  0.020  1.090
 0P1  CB2   CG    single    1.530  0.020  1.530
 0P1  CB2   HB12  single    0.970  0.020  1.090
 0P1  CB2   HB22  single    0.970  0.020  1.090
 0P1  CG    CD1   single    1.525  0.020  1.525
 0P1  CG    CD2   single    1.524  0.020  1.524
 0P1  CG    HG    single    0.970  0.020  1.090
 0P1  CD1   HD11  single    0.970  0.020  1.090
 0P1  CD1   HD12  single    0.970  0.020  1.090
 0P1  CD1   HD13  single    0.970  0.020  1.090
 0P1  CD2   HD21  single    0.970  0.020  1.090
 0P1  CD2   HD22  single    0.970  0.020  1.090
 0P1  CD2   HD23  single    0.970  0.020  1.090
 0P1  N2    HN2   single    0.860  0.020  1.020
 0P1  P     O11   deloc     1.505  0.020  1.505
 0P1  P     O21   deloc     1.504  0.020  1.504
 0P1  CA3   CB3   single    1.537  0.020  1.537
 0P1  CA3   CC    single    1.521  0.020  1.521
 0P1  CA3   OP    single    1.397  0.020  1.397
 0P1  CA3   HA3   single    0.970  0.020  1.090
 0P1  CB3   CG1   single    1.503  0.020  1.503
 0P1  CB3   HB13  single    0.970  0.020  1.090
 0P1  CB3   HB23  single    0.970  0.020  1.090
 0P1  CG1   CD11  aromatic  1.394  0.020  1.394
 0P1  CG1   CD21  aromatic  1.393  0.020  1.393
 0P1  CD11  CE1   aromatic  1.389  0.020  1.389
 0P1  CD11  HD1   single    0.930  0.020  1.080
 0P1  CD21  CE2   aromatic  1.388  0.020  1.388
 0P1  CD21  HD2   single    0.930  0.020  1.080
 0P1  CE1   CZ    aromatic  1.388  0.020  1.388
 0P1  CE1   HE1   single    0.930  0.020  1.080
 0P1  CE2   CZ    aromatic  1.389  0.020  1.389
 0P1  CE2   HE2   single    0.930  0.020  1.080
 0P1  CZ    HZ    single    0.930  0.020  1.080
 0P1  CC    OS    single    1.327  0.020  1.327
 0P1  CC    O4    double    1.202  0.020  1.202
 0P1  CS    OS    single    1.427  0.020  1.427
 0P1  CS    HS1   single    0.970  0.020  1.090
 0P1  CS    HS2   single    0.970  0.020  1.090
 0P1  CS    HS3   single    0.970  0.020  1.090
 0P1  C1    N     single    1.346  0.020  1.346
 0P1  C     N1    single    1.344  0.020  1.344
 0P1  C9    N2    single    1.337  0.020  1.337
 0P1  P     OP    single    1.670  0.020  1.670

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
 0P1  N     C1    O2    111.20  3.000
 0P1  N     C1    O1    124.40  3.000
 0P1  O2    C1    O1    124.40  3.000
 0P1  C2    O2    C1    117.02  3.000
 0P1  H22   C2    H21   107.77  3.000
 0P1  H22   C2    C3    110.53  3.000
 0P1  H21   C2    C3    110.89  3.000
 0P1  H22   C2    O2    104.25  3.000
 0P1  H21   C2    O2    110.88  3.000
 0P1  C3    C2    O2    112.25  3.000
 0P1  C8    C3    C4    119.00  3.000
 0P1  C8    C3    C2    120.31  3.000
 0P1  C4    C3    C2    120.69  3.000
 0P1  H41   C4    C5    119.79  3.000
 0P1  H41   C4    C3    119.57  3.000
 0P1  C5    C4    C3    120.65  3.000
 0P1  H51   C5    C6    120.11  3.000
 0P1  H51   C5    C4    119.85  3.000
 0P1  C6    C5    C4    120.04  3.000
 0P1  H61   C6    C7    120.11  3.000
 0P1  H61   C6    C5    120.20  3.000
 0P1  C7    C6    C5    119.68  3.000
 0P1  H71   C7    C8    119.82  3.000
 0P1  H71   C7    C6    120.05  3.000
 0P1  C8    C7    C6    120.13  3.000
 0P1  H81   C8    C7    119.54  3.000
 0P1  H81   C8    C3    119.96  3.000
 0P1  C7    C8    C3    120.50  3.000
 0P1  H     N     CA    114.00  3.000
 0P1  H     N     C1    119.28  3.000
 0P1  CA    N     C1    120.68  3.000
 0P1  HA    CA    CB    109.00  3.000
 0P1  HA    CA    C     110.00  3.000
 0P1  CB    CA    C     110.50  1.500
 0P1  HA    CA    N     110.00  3.000
 0P1  CB    CA    N     110.40  1.500
 0P1  C     CA    N     111.00  2.800
 0P1  N1    C     O     123.72  3.000
 0P1  N1    C     CA    114.20  3.000
 0P1  O     C     CA    120.80  1.700
 0P1  HB3   CB    HB2   108.57  3.000
 0P1  HB3   CB    HB1   108.14  3.000
 0P1  HB2   CB    HB1   108.05  3.000
 0P1  HB3   CB    CA    111.06  3.000
 0P1  HB2   CB    CA    110.42  3.000
 0P1  HB1   CB    CA    110.51  3.000
 0P1  H1    N1    CA1   117.02  3.000
 0P1  H1    N1    C     118.64  3.000
 0P1  CA1   N1    C     122.97  3.000
 0P1  HA1   CA1   CB1   108.94  3.000
 0P1  HA1   CA1   C9    110.62  3.000
 0P1  CB1   CA1   C9    110.85  3.000
 0P1  HA1   CA1   N1    108.08  3.000
 0P1  CB1   CA1   N1    109.82  3.000
 0P1  C9    CA1   N1    108.48  3.000
 0P1  N2    C9    O3    124.72  3.000
 0P1  N2    C9    CA1   115.10  3.000
 0P1  O3    C9    CA1   120.18  3.000
 0P1  HB31  CB1   HB21  108.44  3.000
 0P1  HB31  CB1   HB11  108.16  3.000
 0P1  HB21  CB1   HB11  108.07  3.000
 0P1  HB31  CB1   CA1   111.27  3.000
 0P1  HB21  CB1   CA1   110.34  3.000
 0P1  HB11  CB1   CA1   110.46  3.000
 0P1  HA2   CA2   P     108.04  3.000
 0P1  HA2   CA2   N2    108.15  3.000
 0P1  P     CA2   N2    108.68  3.000
 0P1  HA2   CA2   CB2   110.28  3.000
 0P1  P     CA2   CB2   110.27  3.000
 0P1  N2    CA2   CB2   111.32  3.000
 0P1  HB22  CB2   HB12  106.17  3.000
 0P1  HB22  CB2   CG    108.67  3.000
 0P1  HB12  CB2   CG    108.97  3.000
 0P1  HB22  CB2   CA2   108.33  3.000
 0P1  HB12  CB2   CA2   108.49  3.000
 0P1  CG    CB2   CA2   115.80  3.000
 0P1  HG    CG    CD2   108.35  3.000
 0P1  HG    CG    CD1   107.50  3.000
 0P1  CD2   CG    CD1   110.35  3.000
 0P1  HG    CG    CB2   108.57  3.000
 0P1  CD2   CG    CB2   112.25  3.000
 0P1  CD1   CG    CB2   109.67  3.000
 0P1  HD13  CD1   HD12  107.67  3.000
 0P1  HD13  CD1   HD11  107.64  3.000
 0P1  HD12  CD1   HD11  107.69  3.000
 0P1  HD13  CD1   CG    110.91  3.000
 0P1  HD12  CD1   CG    111.50  3.000
 0P1  HD11  CD1   CG    111.24  3.000
 0P1  HD23  CD2   HD22  107.90  3.000
 0P1  HD23  CD2   HD21  107.33  3.000
 0P1  HD22  CD2   HD21  107.61  3.000
 0P1  HD23  CD2   CG    112.18  3.000
 0P1  HD22  CD2   CG    110.83  3.000
 0P1  HD21  CD2   CG    110.81  3.000
 0P1  HN2   N2    CA2   115.88  3.000
 0P1  HN2   N2    C9    118.28  3.000
 0P1  CA2   N2    C9    125.74  3.000
 0P1  OP    P     O21   107.63  3.000
 0P1  OP    P     O11   108.37  3.000
 0P1  O21   P     O11   121.02  3.000
 0P1  OP    P     CA2    99.42  3.000
 0P1  O21   P     CA2   107.51  3.000
 0P1  O11   P     CA2   110.70  3.000
 0P1  HA3   CA3   OP    111.81  3.000
 0P1  HA3   CA3   CC    108.28  3.000
 0P1  OP    CA3   CC    111.34  3.000
 0P1  HA3   CA3   CB3   107.03  3.000
 0P1  OP    CA3   CB3   109.05  3.000
 0P1  CC    CA3   CB3   109.21  3.000
 0P1  HB23  CB3   HB13  106.50  3.000
 0P1  HB23  CB3   CG1   110.57  3.000
 0P1  HB13  CB3   CG1   109.88  3.000
 0P1  HB23  CB3   CA3   107.07  3.000
 0P1  HB13  CB3   CA3   108.27  3.000
 0P1  CG1   CB3   CA3   114.22  3.000
 0P1  CD21  CG1   CD11  118.43  3.000
 0P1  CD21  CG1   CB3   121.19  3.000
 0P1  CD11  CG1   CB3   120.37  3.000
 0P1  HD1   CD11  CE1   119.43  3.000
 0P1  HD1   CD11  CG1   119.58  3.000
 0P1  CE1   CD11  CG1   120.99  3.000
 0P1  HD2   CD21  CE2   119.53  3.000
 0P1  HD2   CD21  CG1   119.71  3.000
 0P1  CE2   CD21  CG1   120.76  3.000
 0P1  HE1   CE1   CZ    120.19  3.000
 0P1  HE1   CE1   CD11  119.78  3.000
 0P1  CZ    CE1   CD11  120.03  3.000
 0P1  HE2   CE2   CZ    119.92  3.000
 0P1  HE2   CE2   CD21  119.79  3.000
 0P1  CZ    CE2   CD21  120.29  3.000
 0P1  HZ    CZ    CE2   120.26  3.000
 0P1  HZ    CZ    CE1   120.25  3.000
 0P1  CE2   CZ    CE1   119.49  3.000
 0P1  O4    CC    OS    124.01  3.000
 0P1  O4    CC    CA3   125.30  3.000
 0P1  OS    CC    CA3   110.58  3.000
 0P1  HS3   CS    HS2   109.21  3.000
 0P1  HS3   CS    HS1   109.35  3.000
 0P1  HS2   CS    HS1   109.37  3.000
 0P1  HS3   CS    OS    111.44  3.000
 0P1  HS2   CS    OS    111.33  3.000
 0P1  HS1   CS    OS    106.07  3.000
 0P1  CA3   OP    P     119.57  3.000
 0P1  CS    OS    CC    117.38  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
 0P1  CONST_01  C6    C5    C4    C3       0.00   0.0  0
 0P1  CONST_02  C6    C7    C8    C3       0.00   0.0  0
 0P1  CONST_03  C7    C8    C3    C4       0.00   0.0  0
 0P1  CONST_04  C7    C6    C5    C4       0.00   0.0  0
 0P1  CONST_05  C8    C3    C4    C5       0.00   0.0  0
 0P1  CONST_06  C8    C7    C6    C5       0.00   0.0  0
 0P1  CONST_07  CZ    CE1   CD11  CG1      0.00   0.0  0
 0P1  CONST_08  CZ    CE2   CD21  CG1      0.00   0.0  0
 0P1  CONST_09  CE2   CD21  CG1   CD11     0.00   0.0  0
 0P1  CONST_10  CE2   CZ    CE1   CD11     0.00   0.0  0
 0P1  CONST_11  CE1   CD11  CG1   CD21     0.00   0.0  0
 0P1  CONST_12  CE1   CZ    CE2   CD21     0.00   0.0  0
 0P1  CONST_13  C5    C4    C3    C2     180.00   0.0  0
 0P1  CONST_14  C7    C8    C3    C2     180.00   0.0  0
 0P1  CONST_15  CE1   CD11  CG1   CB3    180.00   0.0  0
 0P1  CONST_16  CE2   CD21  CG1   CB3    180.00   0.0  0
 0P1  CONST_17  H51   C5    C4    C3     180.00   0.0  0
 0P1  CONST_18  H71   C7    C8    C3     180.00   0.0  0
 0P1  CONST_19  H81   C8    C3    C4     180.00   0.0  0
 0P1  CONST_20  H61   C6    C5    C4     180.00   0.0  0
 0P1  CONST_21  H41   C4    C5    C6     180.00   0.0  0
 0P1  CONST_22  HE1   CE1   CD11  CG1    180.00   0.0  0
 0P1  CONST_23  HE2   CE2   CD21  CG1    180.00   0.0  0
 0P1  CONST_24  HD2   CD21  CG1   CD11   180.00   0.0  0
 0P1  CONST_25  HZ    CZ    CE1   CD11   180.00   0.0  0
 0P1  CONST_26  HD1   CD11  CG1   CD21   180.00   0.0  0
 0P1  CONST_27  CA1   N1    C     CA     180.00   0.0  0
 0P1  CONST_28  CA1   N1    C     O        0.00   0.0  0
 0P1  CONST_29  CA2   N2    C9    CA1    180.00   0.0  0
 0P1  CONST_30  CA2   N2    C9    O3       0.00   0.0  0
 0P1  CONST_31  H1    N1    C     CA       0.00   0.0  0
 0P1  CONST_32  HN2   N2    C9    CA1      0.00   0.0  0
 0P1  Var_01    C4    C3    C2    O2     120.60  30.0  2
 0P1  Var_02    CD11  CG1   CB3   CA3     97.76  30.0  2
 0P1  Var_03    C3    C2    O2    C1     -73.84  30.0  3
 0P1  Var_04    CA    N     C1    O1      -5.71  30.0  2
 0P1  Var_05    N     C1    O2    C2     176.38  30.0  2
 0P1  Var_06    CD1   CG    CB2   CA2    172.97  30.0  3
 0P1  Var_07    O4    CC    OS    CS      -2.58  30.0  1
 0P1  Var_08    HD11  CD1   CG    CB2   -178.42  30.0  3
 0P1  Var_09    HD21  CD2   CG    CB2   -178.56  30.0  3
 0P1  Var_10    HS1   CS    OS    CC    -177.89  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
 0P1  chir_01  CA   N   C   CB   positiv
 0P1  chir_02  CA1  N1  C9  CB1  positiv
 0P1  chir_03  CA2  P   N2  CB2  negativ
 0P1  chir_05  CA3  OP  CC  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
 0P1  plan-1  C2    0.020
 0P1  plan-1  C3    0.020
 0P1  plan-1  C4    0.020
 0P1  plan-1  C5    0.020
 0P1  plan-1  C6    0.020
 0P1  plan-1  C7    0.020
 0P1  plan-1  C8    0.020
 0P1  plan-1  H41   0.020
 0P1  plan-1  H51   0.020
 0P1  plan-1  H61   0.020
 0P1  plan-1  H71   0.020
 0P1  plan-1  H81   0.020
 0P1  plan-2  CA3   0.020
 0P1  plan-2  CC    0.020
 0P1  plan-2  OS    0.020
 0P1  plan-2  O4    0.020
 0P1  plan-3  CB3   0.020
 0P1  plan-3  CG1   0.020
 0P1  plan-3  CD11  0.020
 0P1  plan-3  CD21  0.020
 0P1  plan-3  CE1   0.020
 0P1  plan-3  CE2   0.020
 0P1  plan-3  CZ    0.020
 0P1  plan-3  HD1   0.020
 0P1  plan-3  HD2   0.020
 0P1  plan-3  HE1   0.020
 0P1  plan-3  HE2   0.020
 0P1  plan-3  HZ    0.020
 0P1  plan-4  CA    0.020
 0P1  plan-4  C     0.020
 0P1  plan-4  O     0.020
 0P1  plan-4  N1    0.020
 0P1  plan-4  CA1   0.020
 0P1  plan-4  H1    0.020
 0P1  plan-5  CA1   0.020
 0P1  plan-5  C9    0.020
 0P1  plan-5  O3    0.020
 0P1  plan-5  CA2   0.020
 0P1  plan-5  N2    0.020
 0P1  plan-5  HN2   0.020
 0P1  plan-6  C1    0.020
 0P1  plan-6  O1    0.020
 0P1  plan-6  O2    0.020
 0P1  plan-6  N     0.020

