# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:58:48 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
#
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
 0PQ  0PQ  N-{(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine  peptide  66  35  .  2022-03-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0PQ
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
 0PQ  N     N  NH2   0  -0.794  -3.0683   0.8453  -3.0699
 0PQ  C20   C  CH1   0  -0.332  -3.0930   0.8093  -1.6194
 0PQ  P     P  P     0   1.242  -2.0741  -0.5542  -0.9123
 0PQ  O1P   O  O     0  -0.693  -2.1879  -0.7730   0.5567
 0PQ  O2P   O  OH1   0  -0.760  -2.5688  -1.8909  -1.6963
 0PQ  CB    C  CH2   0  -0.533  -4.5423   0.7502  -1.1202
 0PQ  CG    C  CR6   0   0.158  -4.7180   1.1530   0.3183
 0PQ  CD1   C  CR16  0  -0.317  -4.4590   2.4653   0.7093
 0PQ  CD2   C  CR16  0  -0.292  -5.1576   0.2501   1.2798
 0PQ  CE1   C  CR16  0  -0.241  -4.6210   2.8635   2.0288
 0PQ  CE2   C  CR16  0  -0.247  -5.3319   0.6441   2.5998
 0PQ  CZ    C  CR16  0  -0.274  -5.0587   1.9513   2.9807
 0PQ  CM    C  CH2   0  -0.748  -0.3743  -0.1981  -1.4592
 0PQ  CA1   C  CH1   0  -0.374   0.6797  -1.1116  -0.8146
 0PQ  CB1   C  CH2   0  -0.507   0.8072  -2.4646  -1.5236
 0PQ  CG1   C  CR6   0   0.128   1.8186  -3.3501  -0.8501
 0PQ  CD11  C  CR16  0  -0.312   1.4644  -4.0906   0.2763
 0PQ  CD21  C  CR16  0  -0.293   3.1336  -3.4164  -1.3021
 0PQ  CE11  C  CR16  0  -0.240   2.3992  -4.8759   0.9356
 0PQ  CE21  C  CR16  0  -0.232   4.0729  -4.2001  -0.6451
 0PQ  CZ1   C  CR16  0  -0.269   3.7089  -4.9322   0.4760
 0PQ  C21   C  C     0   0.598   1.9984  -0.3588  -0.8651
 0PQ  O7    O  O     0  -0.485   2.5071  -0.0392  -1.9283
 0PQ  N1    N  NH1   0  -0.616   2.5112  -0.0306   0.3332
 0PQ  CA    C  CH1   0  -0.205   3.5464   0.9436   0.5088
 0PQ  C     C  C     0   0.549   4.7717   0.3270   1.1575
 0PQ  O     O  O     0  -0.415   4.8245  -0.7883   1.6013
 0PQ  CB2   C  CH2   0  -0.538   3.0265   2.1378   1.3431
 0PQ  CG2   C  CR6   0   0.144   1.7160   2.6413   0.8056
 0PQ  CD12  C  CR16  0  -0.314   0.5142   2.2878   1.4135
 0PQ  CD22  C  CR16  0  -0.294   1.6770   3.4371  -0.3372
 0PQ  CE12  C  CR16  0  -0.241  -0.7004   2.7262   0.9013
 0PQ  CE22  C  CR16  0  -0.238   0.4669   3.8784  -0.8536
 0PQ  CZ2   C  CR16  0  -0.287  -0.7256   3.5281  -0.2318
 0PQ  OXT   O  OH1   0  -0.593   5.7781   1.1909   1.1883
 0PQ  HN1   H  HNH2  0   0.365  -2.1394   0.9870  -3.4427
 0PQ  HN2   H  HNH2  0   0.353  -3.4458   0.0012  -3.4804
 0PQ  HA    H  HCH1  0   0.271  -2.6410   1.7386  -1.2594
 0PQ  HOP2  H  HOH1  0   0.482  -2.3532  -1.9360  -2.6357
 0PQ  HB1   H  HCH2  0   0.270  -5.1080   1.4348  -1.7582
 0PQ  HB2   H  HCH2  0   0.256  -4.9588  -0.2456  -1.2938
 0PQ  HD1   H  HCR6  0   0.248  -4.1326   3.1897  -0.0299
 0PQ  HD2   H  HCR6  0   0.241  -5.3673  -0.7736   0.9945
 0PQ  HE1   H  HCR6  0   0.253  -4.4101   3.8873   2.3109
 0PQ  HE2   H  HCR6  0   0.251  -5.6771  -0.0731   3.3341
 0PQ  HZ    H  HCR6  0   0.252  -5.1905   2.2576   4.0106
 0PQ  HM1   H  HCH2  0   0.288  -0.2889  -0.2218  -2.5475
 0PQ  HM2   H  HCH2  0   0.303  -0.2048   0.8413  -1.1568
 0PQ  HA1   H  HCH1  0   0.271   0.3962  -1.2887   0.2271
 0PQ  HB11  H  HCH2  0   0.260  -0.1662  -2.9579  -1.5269
 0PQ  HB21  H  HCH2  0   0.254   1.0802  -2.3000  -2.5685
 0PQ  HD11  H  HCR6  0   0.244   0.4427  -4.0564   0.6380
 0PQ  HD21  H  HCR6  0   0.243   3.4272  -2.8510  -2.1785
 0PQ  HE11  H  HCR6  0   0.252   2.1044  -5.4475   1.8066
 0PQ  HE21  H  HCR6  0   0.249   5.0903  -4.2407  -1.0125
 0PQ  HZ1   H  HCR6  0   0.251   4.4385  -5.5479   0.9861
 0PQ  H     H  HNH1  0   0.400   2.0456  -0.3684   1.1603
 0PQ  HA2   H  HCH1  0   0.304   3.8342   1.3068  -0.4802
 0PQ  HB22  H  HCH2  0   0.270   2.9051   1.8269   2.3839
 0PQ  HB3   H  HCH2  0   0.278   3.7753   2.9305   1.3311
 0PQ  HD12  H  HCR6  0   0.250   0.5250   1.6638   2.2999
 0PQ  HD22  H  HCR6  0   0.251   2.6026   3.7195  -0.8259
 0PQ  HE12  H  HCR6  0   0.262  -1.6265   2.4364   1.3825
 0PQ  HE22  H  HCR6  0   0.257   0.4543   4.5024  -1.7378
 0PQ  HZ2   H  HCR6  0   0.254  -1.6684   3.8815  -0.6310
 0PQ  HXT   H  HOH1  0   0.486   6.5429   0.8004   1.6379

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
 0PQ  N     C20   single    1.451  0.020  1.451
 0PQ  N     HN1   single    0.890  0.020  1.040
 0PQ  N     HN2   single    0.890  0.020  1.040
 0PQ  C20   P     single    1.843  0.020  1.843
 0PQ  C20   CB    single    1.534  0.020  1.534
 0PQ  C20   HA    single    0.970  0.020  1.090
 0PQ  P     O1P   double    1.489  0.020  1.489
 0PQ  P     O2P   single    1.627  0.020  1.627
 0PQ  O2P   HOP2  single    0.850  0.020  0.980
 0PQ  CB    CG    single    1.504  0.020  1.504
 0PQ  CB    HB1   single    0.970  0.020  1.090
 0PQ  CB    HB2   single    0.970  0.020  1.090
 0PQ  CG    CD1   aromatic  1.394  0.020  1.394
 0PQ  CG    CD2   aromatic  1.390  0.020  1.390
 0PQ  CD1   CE1   aromatic  1.388  0.020  1.388
 0PQ  CD1   HD1   single    0.930  0.020  1.080
 0PQ  CD2   CE2   aromatic  1.389  0.020  1.389
 0PQ  CD2   HD2   single    0.930  0.020  1.080
 0PQ  CE1   CZ    aromatic  1.389  0.020  1.389
 0PQ  CE1   HE1   single    0.930  0.020  1.080
 0PQ  CE2   CZ    aromatic  1.389  0.020  1.389
 0PQ  CE2   HE2   single    0.930  0.020  1.080
 0PQ  CZ    HZ    single    0.930  0.020  1.080
 0PQ  CM    CA1   single    1.537  0.020  1.537
 0PQ  CM    HM1   single    0.970  0.020  1.090
 0PQ  CM    HM2   single    0.970  0.020  1.090
 0PQ  CA1   CB1   single    1.533  0.020  1.533
 0PQ  CA1   C21   single    1.519  0.020  1.519
 0PQ  CA1   HA1   single    0.970  0.020  1.090
 0PQ  CB1   CG1   single    1.504  0.020  1.504
 0PQ  CB1   HB11  single    0.970  0.020  1.090
 0PQ  CB1   HB21  single    0.970  0.020  1.090
 0PQ  CG1   CD11  aromatic  1.394  0.020  1.394
 0PQ  CG1   CD21  aromatic  1.392  0.020  1.392
 0PQ  CD11  CE11  aromatic  1.388  0.020  1.388
 0PQ  CD11  HD11  single    0.930  0.020  1.080
 0PQ  CD21  CE21  aromatic  1.389  0.020  1.389
 0PQ  CD21  HD21  single    0.930  0.020  1.080
 0PQ  CE11  CZ1   aromatic  1.389  0.020  1.389
 0PQ  CE11  HE11  single    0.930  0.020  1.080
 0PQ  CE21  CZ1   aromatic  1.388  0.020  1.388
 0PQ  CE21  HE21  single    0.930  0.020  1.080
 0PQ  CZ1   HZ1   single    0.930  0.020  1.080
 0PQ  C21   O7    double    1.221  0.020  1.221
 0PQ  N1    CA    single    1.432  0.020  1.432
 0PQ  N1    H     single    0.860  0.020  1.020
 0PQ  CA    C     single    1.525  0.021  1.525
 0PQ  CA    CB2   single    1.547  0.020  1.547
 0PQ  CA    HA2   single    0.970  0.020  1.090
 0PQ  C     O     double    1.231  0.020  1.231
 0PQ  C     OXT   single    1.327  0.020  1.327
 0PQ  CB2   CG2   single    1.503  0.020  1.503
 0PQ  CB2   HB22  single    0.970  0.020  1.090
 0PQ  CB2   HB3   single    0.970  0.020  1.090
 0PQ  CG2   CD12  aromatic  1.392  0.020  1.392
 0PQ  CG2   CD22  aromatic  1.393  0.020  1.393
 0PQ  CD12  CE12  aromatic  1.389  0.020  1.389
 0PQ  CD12  HD12  single    0.930  0.020  1.080
 0PQ  CD22  CE22  aromatic  1.388  0.020  1.388
 0PQ  CD22  HD22  single    0.930  0.020  1.080
 0PQ  CE12  CZ2   aromatic  1.388  0.020  1.388
 0PQ  CE12  HE12  single    0.930  0.020  1.080
 0PQ  CE22  CZ2   aromatic  1.390  0.020  1.390
 0PQ  CE22  HE22  single    0.930  0.020  1.080
 0PQ  CZ2   HZ2   single    0.930  0.020  1.080
 0PQ  OXT   HXT   single    0.850  0.020  0.980
 0PQ  P     CM    single    1.821  0.020  1.821
 0PQ  C21   N1    single    1.344  0.020  1.344

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
 0PQ  HN2   N     HN1   108.06  3.000
 0PQ  HN2   N     C20   112.24  3.000
 0PQ  HN1   N     C20   112.82  3.000
 0PQ  HA    C20   CB    108.41  3.000
 0PQ  HA    C20   P     105.88  3.000
 0PQ  CB    C20   P     111.65  3.000
 0PQ  HA    C20   N     107.50  3.000
 0PQ  CB    C20   N     110.02  3.000
 0PQ  P     C20   N     113.11  3.000
 0PQ  CM    P     O2P   107.45  3.000
 0PQ  CM    P     O1P   113.34  3.000
 0PQ  O2P   P     O1P   109.36  3.000
 0PQ  CM    P     C20   104.84  3.000
 0PQ  O2P   P     C20   104.76  3.000
 0PQ  O1P   P     C20   116.41  3.000
 0PQ  HOP2  O2P   P     116.08  3.000
 0PQ  HB2   CB    HB1   106.29  3.000
 0PQ  HB2   CB    CG    110.57  3.000
 0PQ  HB1   CB    CG    109.27  3.000
 0PQ  HB2   CB    C20   110.07  3.000
 0PQ  HB1   CB    C20   105.95  3.000
 0PQ  CG    CB    C20   114.29  3.000
 0PQ  CD2   CG    CD1   118.44  3.000
 0PQ  CD2   CG    CB    121.63  3.000
 0PQ  CD1   CG    CB    119.92  3.000
 0PQ  HD1   CD1   CE1   119.42  3.000
 0PQ  HD1   CD1   CG    119.56  3.000
 0PQ  CE1   CD1   CG    121.01  3.000
 0PQ  HD2   CD2   CE2   119.62  3.000
 0PQ  HD2   CD2   CG    119.53  3.000
 0PQ  CE2   CD2   CG    120.86  3.000
 0PQ  HE1   CE1   CZ    120.25  3.000
 0PQ  HE1   CE1   CD1   119.75  3.000
 0PQ  CZ    CE1   CD1   119.99  3.000
 0PQ  HE2   CE2   CZ    120.01  3.000
 0PQ  HE2   CE2   CD2   119.78  3.000
 0PQ  CZ    CE2   CD2   120.21  3.000
 0PQ  HZ    CZ    CE2   120.23  3.000
 0PQ  HZ    CZ    CE1   120.29  3.000
 0PQ  CE2   CZ    CE1   119.48  3.000
 0PQ  HM2   CM    HM1   106.47  3.000
 0PQ  HM2   CM    CA1   110.01  3.000
 0PQ  HM1   CM    CA1   110.58  3.000
 0PQ  HM2   CM    P     104.30  3.000
 0PQ  HM1   CM    P     111.60  3.000
 0PQ  CA1   CM    P     113.46  3.000
 0PQ  HA1   CA1   C21   109.68  3.000
 0PQ  HA1   CA1   CB1   108.61  3.000
 0PQ  C21   CA1   CB1   110.48  3.000
 0PQ  HA1   CA1   CM    108.53  3.000
 0PQ  C21   CA1   CM    106.67  3.000
 0PQ  CB1   CA1   CM    112.82  3.000
 0PQ  HB21  CB1   HB11  106.75  3.000
 0PQ  HB21  CB1   CG1   110.43  3.000
 0PQ  HB11  CB1   CG1   109.58  3.000
 0PQ  HB21  CB1   CA1   109.28  3.000
 0PQ  HB11  CB1   CA1   109.04  3.000
 0PQ  CG1   CB1   CA1   111.63  3.000
 0PQ  CD21  CG1   CD11  118.50  3.000
 0PQ  CD21  CG1   CB1   121.20  3.000
 0PQ  CD11  CG1   CB1   120.27  3.000
 0PQ  HD11  CD11  CE11  119.61  3.000
 0PQ  HD11  CD11  CG1   119.49  3.000
 0PQ  CE11  CD11  CG1   120.90  3.000
 0PQ  HD21  CD21  CE21  119.60  3.000
 0PQ  HD21  CD21  CG1   119.59  3.000
 0PQ  CE21  CD21  CG1   120.81  3.000
 0PQ  HE11  CE11  CZ1   120.10  3.000
 0PQ  HE11  CE11  CD11  119.84  3.000
 0PQ  CZ1   CE11  CD11  120.06  3.000
 0PQ  HE21  CE21  CZ1   120.06  3.000
 0PQ  HE21  CE21  CD21  119.76  3.000
 0PQ  CZ1   CE21  CD21  120.17  3.000
 0PQ  HZ1   CZ1   CE21  120.27  3.000
 0PQ  HZ1   CZ1   CE11  120.18  3.000
 0PQ  CE21  CZ1   CE11  119.55  3.000
 0PQ  N1    C21   O7    123.60  3.000
 0PQ  N1    C21   CA1   114.99  3.000
 0PQ  O7    C21   CA1   121.34  3.000
 0PQ  H     N1    CA    117.48  3.000
 0PQ  H     N1    C21   118.27  3.000
 0PQ  CA    N1    C21   123.45  3.000
 0PQ  HA2   CA    CB2   108.68  3.000
 0PQ  HA2   CA    C     108.02  3.000
 0PQ  CB2   CA    C     110.77  3.000
 0PQ  HA2   CA    N1    107.79  3.000
 0PQ  CB2   CA    N1    110.39  3.000
 0PQ  C     CA    N1    111.08  3.000
 0PQ  OXT   C     O     124.23  3.000
 0PQ  OXT   C     CA    120.80  1.700
 0PQ  O     C     CA    120.80  1.700
 0PQ  HB3   CB2   HB22  107.07  3.000
 0PQ  HB3   CB2   CG2   110.56  3.000
 0PQ  HB22  CB2   CG2   109.81  3.000
 0PQ  HB3   CB2   CA    108.94  3.000
 0PQ  HB22  CB2   CA    109.35  3.000
 0PQ  CG2   CB2   CA    111.02  3.000
 0PQ  CD22  CG2   CD12  118.62  3.000
 0PQ  CD22  CG2   CB2   120.60  3.000
 0PQ  CD12  CG2   CB2   120.75  3.000
 0PQ  HD12  CD12  CE12  119.47  3.000
 0PQ  HD12  CD12  CG2   119.63  3.000
 0PQ  CE12  CD12  CG2   120.90  3.000
 0PQ  HD22  CD22  CE22  119.60  3.000
 0PQ  HD22  CD22  CG2   119.65  3.000
 0PQ  CE22  CD22  CG2   120.75  3.000
 0PQ  HE12  CE12  CZ2   120.11  3.000
 0PQ  HE12  CE12  CD12  119.95  3.000
 0PQ  CZ2   CE12  CD12  119.94  3.000
 0PQ  HE22  CE22  CZ2   120.06  3.000
 0PQ  HE22  CE22  CD22  119.83  3.000
 0PQ  CZ2   CE22  CD22  120.11  3.000
 0PQ  HZ2   CZ2   CE22  119.99  3.000
 0PQ  HZ2   CZ2   CE12  120.33  3.000
 0PQ  CE22  CZ2   CE12  119.68  3.000
 0PQ  HXT   OXT   C     110.30  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
 0PQ  CONST_01  CZ    CE1   CD1   CG      0.00   0.0  0
 0PQ  CONST_02  CZ    CE2   CD2   CG      0.00   0.0  0
 0PQ  CONST_03  CE2   CD2   CG    CD1     0.00   0.0  0
 0PQ  CONST_04  CE2   CZ    CE1   CD1     0.00   0.0  0
 0PQ  CONST_05  CE1   CD1   CG    CD2     0.00   0.0  0
 0PQ  CONST_06  CE1   CZ    CE2   CD2     0.00   0.0  0
 0PQ  CONST_07  CZ1   CE11  CD11  CG1     0.00   0.0  0
 0PQ  CONST_08  CZ1   CE21  CD21  CG1     0.00   0.0  0
 0PQ  CONST_09  CE21  CD21  CG1   CD11    0.00   0.0  0
 0PQ  CONST_10  CE21  CZ1   CE11  CD11    0.00   0.0  0
 0PQ  CONST_11  CE11  CD11  CG1   CD21    0.00   0.0  0
 0PQ  CONST_12  CE11  CZ1   CE21  CD21    0.00   0.0  0
 0PQ  CONST_13  CZ2   CE12  CD12  CG2     0.00   0.0  0
 0PQ  CONST_14  CZ2   CE22  CD22  CG2     0.00   0.0  0
 0PQ  CONST_15  CE22  CD22  CG2   CD12    0.00   0.0  0
 0PQ  CONST_16  CE22  CZ2   CE12  CD12    0.00   0.0  0
 0PQ  CONST_17  CE12  CD12  CG2   CD22    0.00   0.0  0
 0PQ  CONST_18  CE12  CZ2   CE22  CD22    0.00   0.0  0
 0PQ  CONST_19  CE1   CD1   CG    CB    180.00   0.0  0
 0PQ  CONST_20  CE2   CD2   CG    CB    180.00   0.0  0
 0PQ  CONST_21  CE11  CD11  CG1   CB1   180.00   0.0  0
 0PQ  CONST_22  CE21  CD21  CG1   CB1   180.00   0.0  0
 0PQ  CONST_23  CE12  CD12  CG2   CB2   180.00   0.0  0
 0PQ  CONST_24  CE22  CD22  CG2   CB2   180.00   0.0  0
 0PQ  CONST_25  HE1   CE1   CD1   CG    180.00   0.0  0
 0PQ  CONST_26  HE2   CE2   CD2   CG    180.00   0.0  0
 0PQ  CONST_27  HD2   CD2   CG    CD1   180.00   0.0  0
 0PQ  CONST_28  HZ    CZ    CE1   CD1   180.00   0.0  0
 0PQ  CONST_29  HD1   CD1   CG    CD2   180.00   0.0  0
 0PQ  CONST_30  HE11  CE11  CD11  CG1   180.00   0.0  0
 0PQ  CONST_31  HE21  CE21  CD21  CG1   180.00   0.0  0
 0PQ  CONST_32  HD21  CD21  CG1   CD11  180.00   0.0  0
 0PQ  CONST_33  HZ1   CZ1   CE11  CD11  180.00   0.0  0
 0PQ  CONST_34  HD11  CD11  CG1   CD21  180.00   0.0  0
 0PQ  CONST_35  HE12  CE12  CD12  CG2   180.00   0.0  0
 0PQ  CONST_36  HE22  CE22  CD22  CG2   180.00   0.0  0
 0PQ  CONST_37  HD22  CD22  CG2   CD12  180.00   0.0  0
 0PQ  CONST_38  HZ2   CZ2   CE12  CD12  180.00   0.0  0
 0PQ  CONST_39  HD12  CD12  CG2   CD22  180.00   0.0  0
 0PQ  CONST_41  CA    N1    C21   O7      0.00   0.0  0
 0PQ  CONST_42  H     N1    C21   CA1     0.00   0.0  0
 0PQ  CONST_43  HXT   OXT   C     CA    180.00   0.0  0
 0PQ  Var_01    CD1   CG    CB    C20    65.66  30.0  2
 0PQ  Var_02    CD11  CG1   CB1   CA1    82.00  30.0  2
 0PQ  Var_03    CD12  CG2   CB2   CA    100.50  30.0  2
 0PQ  Var_04    CA1   CM    P     C20   171.94  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
 0PQ  chir_01  C20  N    P    CB  positiv
 0PQ  chir_03  CA1  C21  CB1  CM  positiv
 0PQ  chir_04  CA   N1   CB2  C   negativ
 0PQ  chir_05  P    O1P  O2P  CM  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
 0PQ  plan-1  CB    0.020
 0PQ  plan-1  CG    0.020
 0PQ  plan-1  CD1   0.020
 0PQ  plan-1  CD2   0.020
 0PQ  plan-1  CE1   0.020
 0PQ  plan-1  CE2   0.020
 0PQ  plan-1  CZ    0.020
 0PQ  plan-1  HD1   0.020
 0PQ  plan-1  HD2   0.020
 0PQ  plan-1  HE1   0.020
 0PQ  plan-1  HE2   0.020
 0PQ  plan-1  HZ    0.020
 0PQ  plan-2  CB1   0.020
 0PQ  plan-2  CG1   0.020
 0PQ  plan-2  CD11  0.020
 0PQ  plan-2  CD21  0.020
 0PQ  plan-2  CE11  0.020
 0PQ  plan-2  CE21  0.020
 0PQ  plan-2  CZ1   0.020
 0PQ  plan-2  HD11  0.020
 0PQ  plan-2  HD21  0.020
 0PQ  plan-2  HE11  0.020
 0PQ  plan-2  HE21  0.020
 0PQ  plan-2  HZ1   0.020
 0PQ  plan-3  CB2   0.020
 0PQ  plan-3  CG2   0.020
 0PQ  plan-3  CD12  0.020
 0PQ  plan-3  CD22  0.020
 0PQ  plan-3  CE12  0.020
 0PQ  plan-3  CE22  0.020
 0PQ  plan-3  CZ2   0.020
 0PQ  plan-3  HD12  0.020
 0PQ  plan-3  HD22  0.020
 0PQ  plan-3  HE12  0.020
 0PQ  plan-3  HE22  0.020
 0PQ  plan-3  HZ2   0.020
 0PQ  plan-4  CA1   0.020
 0PQ  plan-4  C21   0.020
 0PQ  plan-4  O7    0.020
 0PQ  plan-4  N1    0.020
 0PQ  plan-4  CA    0.020
 0PQ  plan-4  H     0.020
 0PQ  plan-5  CA    0.020
 0PQ  plan-5  C     0.020
 0PQ  plan-5  O     0.020
 0PQ  plan-5  OXT   0.020
 0PQ  plan-5  HXT   0.020

