# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:03:57 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  64  35  .  2022-03-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.804  -3.2627   0.1348  -2.9595
 0PQ  C20   C  CH1    0  -0.333  -3.1155   0.3576  -1.5193
 0PQ  P     P  P      0   1.190  -1.9746  -0.8880  -0.7432
 0PQ  O1P   O  O      0  -0.790  -1.9658  -0.7548   0.7662
 0PQ  O2P   O  OP    -1  -0.818  -2.3314  -2.2426  -1.3403
 0PQ  CB    C  CH2    0  -0.517  -4.4978   0.3373  -0.8396
 0PQ  CG    C  CR6    0   0.122  -4.6003   1.2745   0.3317
 0PQ  CD1   C  CR16   0  -0.299  -4.7135   2.6466   0.1087
 0PQ  CD2   C  CR16   0  -0.268  -4.5618   0.8211   1.6466
 0PQ  CE1   C  CR16   0  -0.242  -4.7844   3.5419   1.1665
 0PQ  CE2   C  CR16   0  -0.253  -4.6409   1.7111   2.7099
 0PQ  CZ    C  CR16   0  -0.275  -4.7489   3.0756   2.4745
 0PQ  CM    C  CH2    0  -0.719  -0.3362  -0.3230  -1.3687
 0PQ  CA1   C  CH1    0  -0.361   0.8157  -1.2102  -0.8671
 0PQ  CB1   C  CH2    0  -0.511   1.0395  -2.4084  -1.7924
 0PQ  CG1   C  CR6    0   0.139   2.0055  -3.4073  -1.2230
 0PQ  CD11  C  CR16   0  -0.317   1.5529  -4.4066  -0.3628
 0PQ  CD21  C  CR16   0  -0.297   3.3681  -3.3431  -1.5033
 0PQ  CE11  C  CR16   0  -0.241   2.4337  -5.3216   0.1969
 0PQ  CE21  C  CR16   0  -0.236   4.2543  -4.2556  -0.9460
 0PQ  CZ1   C  CR16   0  -0.276   3.7903  -5.2494  -0.0947
 0PQ  C21   C  C      0   0.580   2.0493  -0.3312  -0.7667
 0PQ  O7    O  O      0  -0.520   2.6165   0.0927  -1.7697
 0PQ  N1    N  NH1    0  -0.602   2.3963   0.0030   0.4808
 0PQ  CA    C  CH1    0  -0.191   3.3412   1.0290   0.8344
 0PQ  C     C  C      0   0.408   4.6134   0.4818   1.5252
 0PQ  O     O  O      0  -0.585   4.5873  -0.6884   1.9377
 0PQ  CB2   C  CH2    0  -0.540   2.6653   2.0643   1.7572
 0PQ  CG2   C  CR6    0   0.166   1.3987   2.6304   1.1797
 0PQ  CD12  C  CR16   0  -0.315   0.1647   2.0331   1.4273
 0PQ  CD22  C  CR16   0  -0.314   1.4344   3.7487   0.3482
 0PQ  CE12  C  CR16   0  -0.241  -1.0029   2.5376   0.8707
 0PQ  CE22  C  CR16   0  -0.241   0.2712   4.2602  -0.2119
 0PQ  CZ2   C  CR16   0  -0.285  -0.9529   3.6561   0.0505
 0PQ  OXT   O  OC    -1  -0.621   5.5485   1.3027   1.6266
 0PQ  HN1   H  HNH2   0   0.341  -2.3885   0.3476  -3.4253
 0PQ  HN2   H  HNH2   0   0.332  -3.4093  -0.8571  -3.1143
 0PQ  HA    H  HCH1   0   0.240  -2.6922   1.3587  -1.3857
 0PQ  HB1   H  HCH2   0   0.239  -5.2287   0.6332  -1.5973
 0PQ  HB2   H  HCH2   0   0.234  -4.7652  -0.6788  -0.5359
 0PQ  HD1   H  HCR6   0   0.240  -4.7455   3.0179  -0.9101
 0PQ  HD2   H  HCR6   0   0.232  -4.4491  -0.2382   1.8337
 0PQ  HE1   H  HCR6   0   0.246  -4.8703   4.6034   0.9704
 0PQ  HE2   H  HCR6   0   0.244  -4.6112   1.3386   3.7265
 0PQ  HZ    H  HCR6   0   0.247  -4.8065   3.7703   3.3028
 0PQ  HM1   H  HCH2   0   0.230  -0.3160  -0.2771  -2.4612
 0PQ  HM2   H  HCH2   0   0.271  -0.2102   0.7007  -1.0040
 0PQ  HA1   H  HCH1   0   0.243   0.5566  -1.5836   0.1297
 0PQ  HB11  H  HCH2   0   0.257   0.0696  -2.8806  -1.9566
 0PQ  HB21  H  HCH2   0   0.236   1.3886  -2.0479  -2.7627
 0PQ  HD11  H  HCR6   0   0.241   0.4945  -4.4693  -0.1341
 0PQ  HD21  H  HCR6   0   0.238   3.7389  -2.5698  -2.1652
 0PQ  HE11  H  HCR6   0   0.249   2.0604  -6.0950   0.8567
 0PQ  HE21  H  HCR6   0   0.248   5.3095  -4.1922  -1.1806
 0PQ  HZ1   H  HCR6   0   0.249   4.4790  -5.9647   0.3365
 0PQ  H     H  HNH1   0   0.381   1.9238  -0.4647   1.2368
 0PQ  HA2   H  HCH1   0   0.242   3.6329   1.5328  -0.0886
 0PQ  HB22  H  HCH2   0   0.242   2.4503   1.5907   2.7207
 0PQ  HB3   H  HCH2   0   0.250   3.3842   2.8619   1.9485
 0PQ  HD12  H  HCR6   0   0.231   0.1081   1.1536   2.0570
 0PQ  HD22  H  HCR6   0   0.238   2.3850   4.2279   0.1412
 0PQ  HE12  H  HCR6   0   0.282  -1.9448   2.0401   1.0600
 0PQ  HE22  H  HCR6   0   0.245   0.3207   5.1329  -0.8513
 0PQ  HZ2   H  HCR6   0   0.242  -1.8638   4.0506  -0.3823

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    1.465  0.020  1.465
 0PQ  N     HN1   single    0.890  0.020  1.040
 0PQ  N     HN2   single    0.890  0.020  1.040
 0PQ  C20   P     single    1.859  0.020  1.859
 0PQ  C20   CB    single    1.541  0.020  1.541
 0PQ  C20   HA    single    0.970  0.020  1.090
 0PQ  P     O1P   deloc     1.515  0.020  1.515
 0PQ  P     O2P   deloc     1.523  0.020  1.523
 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  1.395  0.020  1.395
 0PQ  CG    CD2   aromatic  1.391  0.020  1.391
 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    1.538  0.020  1.538
 0PQ  CM    HM1   single    0.970  0.020  1.090
 0PQ  CM    HM2   single    0.970  0.020  1.090
 0PQ  CA1   CB1   single    1.530  0.020  1.530
 0PQ  CA1   C21   single    1.518  0.020  1.518
 0PQ  CA1   HA1   single    0.970  0.020  1.090
 0PQ  CB1   CG1   single    1.502  0.020  1.502
 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  1.393  0.020  1.393
 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    1.228  0.020  1.228
 0PQ  N1    CA    single    1.439  0.020  1.439
 0PQ  N1    H     single    0.860  0.020  1.020
 0PQ  CA    C     single    1.525  0.021  1.525
 0PQ  CA    CB2   single    1.543  0.020  1.543
 0PQ  CA    HA2   single    0.970  0.020  1.090
 0PQ  C     O     deloc     1.231  0.020  1.231
 0PQ  C     OXT   deloc     1.248  0.020  1.248
 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  1.393  0.020  1.393
 0PQ  CG2   CD22  aromatic  1.394  0.020  1.394
 0PQ  CD12  CE12  aromatic  1.388  0.020  1.388
 0PQ  CD12  HD12  single    0.930  0.020  1.080
 0PQ  CD22  CE22  aromatic  1.389  0.020  1.389
 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  P     CM    single    1.842  0.020  1.842
 0PQ  C21   N1    single    1.337  0.020  1.337

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   105.06  3.000
 0PQ  HN2   N     C20   108.26  3.000
 0PQ  HN1   N     C20   109.48  3.000
 0PQ  HA    C20   CB    107.76  3.000
 0PQ  HA    C20   P     108.93  3.000
 0PQ  CB    C20   P     110.96  3.000
 0PQ  HA    C20   N     107.33  3.000
 0PQ  CB    C20   N     109.98  3.000
 0PQ  P     C20   N     111.73  3.000
 0PQ  CM    P     O2P   110.37  3.000
 0PQ  CM    P     O1P   107.82  3.000
 0PQ  O2P   P     O1P   118.04  3.000
 0PQ  CM    P     C20   101.45  3.000
 0PQ  O2P   P     C20   106.78  3.000
 0PQ  O1P   P     C20   111.13  3.000
 0PQ  HB2   CB    HB1   106.28  3.000
 0PQ  HB2   CB    CG    110.25  3.000
 0PQ  HB1   CB    CG    109.00  3.000
 0PQ  HB2   CB    C20   110.74  3.000
 0PQ  HB1   CB    C20   106.88  3.000
 0PQ  CG    CB    C20   113.37  3.000
 0PQ  CD2   CG    CD1   118.29  3.000
 0PQ  CD2   CG    CB    122.08  3.000
 0PQ  CD1   CG    CB    119.61  3.000
 0PQ  HD1   CD1   CE1   119.58  3.000
 0PQ  HD1   CD1   CG    119.29  3.000
 0PQ  CE1   CD1   CG    121.13  3.000
 0PQ  HD2   CD2   CE2   120.07  3.000
 0PQ  HD2   CD2   CG    119.05  3.000
 0PQ  CE2   CD2   CG    120.87  3.000
 0PQ  HE1   CE1   CZ    120.11  3.000
 0PQ  HE1   CE1   CD1   119.89  3.000
 0PQ  CZ    CE1   CD1   119.99  3.000
 0PQ  HE2   CE2   CZ    119.94  3.000
 0PQ  HE2   CE2   CD2   119.78  3.000
 0PQ  CZ    CE2   CD2   120.28  3.000
 0PQ  HZ    CZ    CE2   120.33  3.000
 0PQ  HZ    CZ    CE1   120.24  3.000
 0PQ  CE2   CZ    CE1   119.43  3.000
 0PQ  HM2   CM    HM1   106.95  3.000
 0PQ  HM2   CM    CA1   110.17  3.000
 0PQ  HM1   CM    CA1   109.65  3.000
 0PQ  HM2   CM    P     106.03  3.000
 0PQ  HM1   CM    P     111.61  3.000
 0PQ  CA1   CM    P     112.24  3.000
 0PQ  HA1   CA1   C21   109.23  3.000
 0PQ  HA1   CA1   CB1   108.53  3.000
 0PQ  C21   CA1   CB1   112.00  3.000
 0PQ  HA1   CA1   CM    108.43  3.000
 0PQ  C21   CA1   CM    107.23  3.000
 0PQ  CB1   CA1   CM    111.35  3.000
 0PQ  HB21  CB1   HB11  107.05  3.000
 0PQ  HB21  CB1   CG1   110.53  3.000
 0PQ  HB11  CB1   CG1   109.94  3.000
 0PQ  HB21  CB1   CA1   108.99  3.000
 0PQ  HB11  CB1   CA1   107.44  3.000
 0PQ  CG1   CB1   CA1   112.68  3.000
 0PQ  CD21  CG1   CD11  118.35  3.000
 0PQ  CD21  CG1   CB1   121.50  3.000
 0PQ  CD11  CG1   CB1   120.13  3.000
 0PQ  HD11  CD11  CE11  119.75  3.000
 0PQ  HD11  CD11  CG1   119.23  3.000
 0PQ  CE11  CD11  CG1   121.03  3.000
 0PQ  HD21  CD21  CE21  119.72  3.000
 0PQ  HD21  CD21  CG1   119.39  3.000
 0PQ  CE21  CD21  CG1   120.89  3.000
 0PQ  HE11  CE11  CZ1   120.10  3.000
 0PQ  HE11  CE11  CD11  119.85  3.000
 0PQ  CZ1   CE11  CD11  120.04  3.000
 0PQ  HE21  CE21  CZ1   120.03  3.000
 0PQ  HE21  CE21  CD21  119.77  3.000
 0PQ  CZ1   CE21  CD21  120.20  3.000
 0PQ  HZ1   CZ1   CE21  120.30  3.000
 0PQ  HZ1   CZ1   CE11  120.21  3.000
 0PQ  CE21  CZ1   CE11  119.49  3.000
 0PQ  N1    C21   O7    123.77  3.000
 0PQ  N1    C21   CA1   114.67  3.000
 0PQ  O7    C21   CA1   121.42  3.000
 0PQ  H     N1    CA    117.06  3.000
 0PQ  H     N1    C21   117.55  3.000
 0PQ  CA    N1    C21   125.30  3.000
 0PQ  HA2   CA    CB2   108.25  3.000
 0PQ  HA2   CA    C     108.72  3.000
 0PQ  CB2   CA    C     109.30  3.000
 0PQ  HA2   CA    N1    107.27  3.000
 0PQ  CB2   CA    N1    109.74  3.000
 0PQ  C     CA    N1    113.41  3.000
 0PQ  OXT   C     O     127.50  3.000
 0PQ  OXT   C     CA    120.80  1.700
 0PQ  O     C     CA    120.80  1.700
 0PQ  HB3   CB2   HB22  106.94  3.000
 0PQ  HB3   CB2   CG2   110.33  3.000
 0PQ  HB22  CB2   CG2   109.61  3.000
 0PQ  HB3   CB2   CA    107.87  3.000
 0PQ  HB22  CB2   CA    108.79  3.000
 0PQ  CG2   CB2   CA    113.10  3.000
 0PQ  CD22  CG2   CD12  118.21  3.000
 0PQ  CD22  CG2   CB2   120.65  3.000
 0PQ  CD12  CG2   CB2   121.11  3.000
 0PQ  HD12  CD12  CE12  118.97  3.000
 0PQ  HD12  CD12  CG2   119.85  3.000
 0PQ  CE12  CD12  CG2   121.18  3.000
 0PQ  HD22  CD22  CE22  119.64  3.000
 0PQ  HD22  CD22  CG2   119.39  3.000
 0PQ  CE22  CD22  CG2   120.97  3.000
 0PQ  HE12  CE12  CZ2   120.36  3.000
 0PQ  HE12  CE12  CD12  119.66  3.000
 0PQ  CZ2   CE12  CD12  119.97  3.000
 0PQ  HE22  CE22  CZ2   120.13  3.000
 0PQ  HE22  CE22  CD22  119.78  3.000
 0PQ  CZ2   CE22  CD22  120.09  3.000
 0PQ  HZ2   CZ2   CE22  120.46  3.000
 0PQ  HZ2   CZ2   CE12  119.96  3.000
 0PQ  CE22  CZ2   CE12  119.58  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_40  CA    N1    C21   CA1    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  Var_01    CD1   CG    CB    C20     74.99  30.0  2
 0PQ  Var_02    CD11  CG1   CB1   CA1     86.20  30.0  2
 0PQ  Var_03    CD12  CG2   CB2   CA      90.29  30.0  2
 0PQ  Var_04    CA1   CM    P     C20   -179.74  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

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

