# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul 12 11:28:13 2020
#   Inital geometry file: a 350 line input string
#   Ligand name: N-{(3R,4S)-4-[(L-alanyl-L-prolyl-L-glutaminyl-L-valyl)amino]-3-hydroxy-6-methylheptanoyl}-L-valyl-L-methionyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@H]3C(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
 E19  E19  N-{(3R,4S)-4-[(L-alanyl-L-prolyl-L-glutaminyl-L-valyl)amino]-3-hydroxy-6-methylheptanoyl}-L-valyl-L-methionyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-proline  peptide  150  72  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E19
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
 E19  N     N  NH2    0  -0.782   11.3311   3.3206  -3.3255
 E19  CA    C  CH1    0  -0.219   10.4588   4.2186  -2.5947
 E19  C     C  C      0   0.575   10.0176   3.5465  -1.3011
 E19  O     O  O      0  -0.494   10.0578   2.3278  -1.1677
 E19  CB    C  CH3    0  -0.668    9.2187   4.4979  -3.4472
 E19  N1    N  NT     0  -0.465    9.5156   4.3293  -0.3323
 E19  CA1   C  CH1    0  -0.211    8.8969   3.7199   0.8384
 E19  C1    C  C      0   0.570    7.6174   3.0072   0.4003
 E19  O1    O  O      0  -0.481    6.7151   3.6161  -0.1537
 E19  CB1   C  CH2    0  -0.481    8.6130   4.9149   1.7542
 E19  CG    C  CH2    0  -0.463    8.4817   6.0998   0.8032
 E19  CD    C  CH2    0  -0.282    9.4937   5.7897  -0.2913
 E19  N2    N  NH1    0  -0.616    7.5773   1.6940   0.6761
 E19  CA2   C  CH1    0  -0.246    6.5486   0.8022   0.2062
 E19  C2    C  C      0   0.575    6.1419  -0.1460   1.3293
 E19  O2    O  O      0  -0.481    6.9418  -0.5204   2.1709
 E19  CB2   C  CH2    0  -0.414    7.0274  -0.0326  -0.9951
 E19  CG1   C  CH2    0  -0.577    7.2594   0.8297  -2.2344
 E19  CD1   C  C      0   0.504    7.9713   0.0573  -3.3230
 E19  OE1   O  O      0  -0.505    7.4592  -0.9225  -3.8515
 E19  NE2   N  NH2    0  -0.819    9.1844   0.5210  -3.6585
 E19  N3    N  NH1    0  -0.623    4.8634  -0.5500   1.2624
 E19  CA3   C  CH1    0  -0.226    4.3057  -1.6100   2.0583
 E19  C3    C  C      0   0.566    3.7456  -2.6877   1.1255
 E19  O3    O  O      0  -0.474    3.6669  -2.5195  -0.0800
 E19  CB3   C  CH1    0  -0.236    3.2479  -1.0994   3.0594
 E19  CG11  C  CH3    0  -0.654    3.8790  -0.1258   4.0475
 E19  CG2   C  CH3    0  -0.672    2.0463  -0.4669   2.3669
 E19  N4    N  NH1    0  -0.656    3.3365  -3.8058   1.7531
 E19  CA4   C  CH1    0  -0.112    2.8501  -4.9984   1.0779
 E19  CB4   C  CH2    0  -0.426    3.4838  -6.2429   1.6920
 E19  CG3   C  CH1    0  -0.232    5.0127  -6.2847   1.6523
 E19  CD11  C  CH3    0  -0.651    5.5041  -7.5783   2.2947
 E19  CD2   C  CH3    0  -0.664    5.5592  -6.1504   0.2336
 E19  CH    C  CH1    0   0.054    1.3159  -5.0656   1.1176
 E19  OH    O  OH1    0  -0.653    0.8158  -5.0224   2.4353
 E19  CM    C  CH2    0  -0.631    0.6795  -3.9854   0.2483
 E19  C4    C  C      0   0.583   -0.8289  -4.0779   0.2900
 E19  O4    O  O      0  -0.495   -1.4191  -5.1114   0.0155
 E19  N5    N  NH1    0  -0.634   -1.4504  -2.9415   0.6576
 E19  CA5   C  CH1    0  -0.215   -2.8785  -2.7769   0.7006
 E19  C5    C  C      0   0.569   -3.2367  -1.4820  -0.0224
 E19  O5    O  O      0  -0.480   -2.4246  -0.5812  -0.1656
 E19  CB5   C  CH1    0  -0.225   -3.4321  -2.7729   2.1438
 E19  CG12  C  CH3    0  -0.656   -3.1462  -4.1039   2.8287
 E19  CG21  C  CH3    0  -0.687   -2.8935  -1.6114   2.9723
 E19  N6    N  NH1    0  -0.629   -4.5105  -1.4148  -0.4396
 E19  CA6   C  CH1    0  -0.234   -5.0764  -0.2756  -1.1165
 E19  C6    C  C      0   0.575   -6.4162   0.0700  -0.4750
 E19  O6    O  O      0  -0.474   -7.1580  -0.7991  -0.0478
 E19  CB6   C  CH2    0  -0.409   -5.3010  -0.5446  -2.6111
 E19  CG4   C  CH2    0  -0.555   -4.0032  -0.8601  -3.3368
 E19  SD    S  S2     0  -0.037   -4.3437  -1.0730  -5.1068
 E19  CE    C  CH3    0  -0.764   -2.7076  -1.5867  -5.6725
 E19  N7    N  NH1    0  -0.643   -6.7030   1.3804  -0.4650
 E19  CA7   C  CH1    0  -0.210   -7.9792   1.9222  -0.0805
 E19  C7    C  C      0   0.575   -8.2653   3.1475  -0.9474
 E19  O7    O  O      0  -0.501   -7.3407   3.7246  -1.5094
 E19  CB7   C  CH2    0  -0.536   -7.9897   2.3592   1.4013
 E19  CG5   C  CR5    0   0.322   -7.6678   1.2228   2.2973
 E19  ND1   N  NR15   1  -0.588   -6.3869   0.8969   2.6711
 E19  CD21  C  CR15   0  -0.089   -8.4621   0.2584   2.8292
 E19  CE1   C  CR15   0   0.235   -6.3897  -0.2130   3.3908
 E19  NE21  N  NR15   0  -0.537   -7.6431  -0.6113   3.4935
 E19  N8    N  N      0  -0.467   -9.5281   3.5647  -1.0131
 E19  CA8   C  CH1    0  -0.154   -9.8229   4.8796  -1.5689
 E19  C8    C  C      0   0.406   -9.0936   6.0133  -0.8152
 E19  O8    O  O      0  -0.595   -8.7847   5.7955   0.3689
 E19  CB8   C  CH2    0  -0.494  -11.3462   5.0071  -1.3958
 E19  CG6   C  CH2    0  -0.456  -11.8347   3.5704  -1.2431
 E19  CD3   C  CH2    0  -0.295  -10.7076   2.9164  -0.4591
 E19  OXT   O  OC    -1  -0.613   -8.9451   7.0686  -1.4611
 E19  H     H  HNH2   0   0.352   11.5858   3.7609  -4.2008
 E19  H2    H  HNH2   0   0.350   12.1981   3.1847  -2.8208
 E19  HA    H  HCH1   0   0.248   10.9385   5.1764  -2.3521
 E19  HB1   H  HCH3   0   0.241    8.4751   5.0993  -2.9257
 E19  HB2   H  HCH3   0   0.250    9.5021   5.0345  -4.3535
 E19  HB3   H  HCH3   0   0.230    8.7507   3.5596  -3.7479
 E19  HA1   H  HCH1   0   0.280    9.5832   3.0175   1.3169
 E19  HB21  H  HCH2   0   0.264    7.7345   4.7664   2.3813
 E19  HB31  H  HCH2   0   0.256    9.4666   5.0542   2.4197
 E19  HG2   H  HCH2   0   0.248    7.4776   6.1438   0.3836
 E19  HG3   H  HCH2   0   0.252    8.6884   7.0539   1.2858
 E19  HD2   H  HCH2   0   0.250   10.4845   6.1753  -0.0352
 E19  HD3   H  HCH2   0   0.255    9.2029   6.2207  -1.2479
 E19  H1    H  HNH1   0   0.399    8.4125   1.2639   1.0422
 E19  HA2   H  HCH1   0   0.283    5.6909   1.4068  -0.0941
 E19  HB22  H  HCH2   0   0.249    7.9506  -0.5445  -0.7091
 E19  HB32  H  HCH2   0   0.252    6.2893  -0.8079  -1.2115
 E19  HG21  H  HCH2   0   0.265    6.2986   1.1707  -2.6273
 E19  HG31  H  HCH2   0   0.265    7.8299   1.7147  -1.9671
 E19  HE21  H  HNH2   0   0.413    9.6436   1.2642  -3.1493
 E19  HE22  H  HNH2   0   0.391    9.7316   0.0320  -4.3489
 E19  H3    H  HNH1   0   0.402    4.3086  -0.2195   0.4879
 E19  HA3   H  HCH1   0   0.297    5.1208  -2.0545   2.6350
 E19  HB    H  HCH1   0   0.237    2.8995  -1.9684   3.6260
 E19  HG11  H  HCH3   0   0.225    4.1993   0.7913   3.5509
 E19  HG12  H  HCH3   0   0.237    3.1596   0.1508   4.8190
 E19  HG13  H  HCH3   0   0.232    4.7465  -0.5625   4.5444
 E19  HG22  H  HCH3   0   0.230    2.3365   0.3984   1.7683
 E19  HG23  H  HCH3   0   0.221    1.5231  -1.1641   1.7096
 E19  HG24  H  HCH3   0   0.247    1.3236  -0.1211   3.1060
 E19  HN1   H  HNH1   0   0.408    3.5494  -3.8939   2.7359
 E19  HA4   H  HCH1   0   0.261    3.1446  -4.9284   0.0292
 E19  HB11  H  HCH2   0   0.234    3.1464  -6.3486   2.7285
 E19  HB23  H  HCH2   0   0.233    3.0929  -7.1133   1.1543
 E19  HG    H  HCH1   0   0.217    5.4013  -5.4497   2.2460
 E19  HD11  H  HCH3   0   0.214    5.1349  -8.4498   1.7484
 E19  HD12  H  HCH3   0   0.227    6.5941  -7.6270   2.2999
 E19  HD13  H  HCH3   0   0.225    5.1643  -7.6678   3.3280
 E19  HD21  H  HCH3   0   0.228    5.3291  -5.1811  -0.2113
 E19  HD22  H  HCH3   0   0.231    6.6450  -6.2582   0.2233
 E19  HD23  H  HCH3   0   0.215    5.1454  -6.9226  -0.4200
 E19  HC    H  HCH1   0   0.249    1.0208  -6.0396   0.7193
 E19  HH    H  HOH1   0   0.433    1.0321  -4.1658   2.8193
 E19  HM1   H  HCH2   0   0.251    1.0210  -2.9947   0.5564
 E19  HM2   H  HCH2   0   0.284    1.0042  -4.1163  -0.7868
 E19  H4    H  HNH1   0   0.386   -0.8980  -2.1044   0.7538
 E19  HA5   H  HCH1   0   0.289   -3.3302  -3.6196   0.1715
 E19  HB4   H  HCH1   0   0.232   -4.5193  -2.6674   2.0591
 E19  HG14  H  HCH3   0   0.225   -2.0741  -4.2677   2.9511
 E19  HG15  H  HCH3   0   0.235   -3.5987  -4.1202   3.8209
 E19  HG16  H  HCH3   0   0.232   -3.5528  -4.9421   2.2623
 E19  HG25  H  HCH3   0   0.232   -3.1679  -0.6351   2.5694
 E19  HG26  H  HCH3   0   0.243   -3.2764  -1.6667   3.9925
 E19  HG27  H  HCH3   0   0.229   -1.8047  -1.6455   3.0449
 E19  H5    H  HNH1   0   0.406   -5.1057  -2.2227  -0.3315
 E19  HA6   H  HCH1   0   0.289   -4.3798   0.5572  -1.0055
 E19  HB24  H  HCH2   0   0.253   -6.0062  -1.3715  -2.7286
 E19  HB33  H  HCH2   0   0.256   -5.7667   0.3394  -3.0541
 E19  HG28  H  HCH2   0   0.266   -3.2787  -0.0551  -3.1981
 E19  HG32  H  HCH2   0   0.265   -3.5620  -1.7835  -2.9577
 E19  HE1   H  HCH3   0   0.262   -1.9686  -0.8038  -5.5099
 E19  HE2   H  HCH3   0   0.262   -2.3875  -2.4971  -5.1675
 E19  HE3   H  HCH3   0   0.274   -2.7751  -1.7856  -6.7405
 E19  H6    H  HNH1   0   0.406   -6.0436   2.0389  -0.8557
 E19  HA7   H  HCH1   0   0.297   -8.7385   1.1526  -0.2282
 E19  HB25  H  HCH2   0   0.295   -7.2743   3.1712   1.5450
 E19  HB34  H  HCH2   0   0.297   -8.9696   2.7538   1.6663
 E19  HD1   H  HNR5   0   0.454   -5.5613   1.4431   2.4675
 E19  HD24  H  HCR5   0   0.328   -9.5270   0.1187   2.7743
 E19  HE11  H  HCR5   0   0.351   -5.5344  -0.6837   3.8430
 E19  HE23  H  HNR5   0   0.463   -7.9422  -1.4355   3.9960
 E19  HA8   H  HCH1   0   0.240   -9.5571   4.9018  -2.6292
 E19  HB26  H  HCH2   0   0.238  -11.5808   5.5678  -0.4876
 E19  HB35  H  HCH2   0   0.253  -11.8082   5.5286  -2.2324
 E19  HG29  H  HCH2   0   0.250  -12.7911   3.4963  -0.7266
 E19  HG33  H  HCH2   0   0.240  -11.9391   3.0901  -2.2182
 E19  HD25  H  HCH2   0   0.259  -10.6779   1.8355  -0.5920
 E19  HD31  H  HCH2   0   0.240  -10.8132   3.1272   0.6103

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
 E19  N     CA    single    1.458  0.019  1.458
 E19  N     H     single    0.860  0.020  0.860
 E19  N     H2    single    0.890  0.020  1.040
 E19  CA    C     single    1.525  0.021  1.525
 E19  CA    CB    single    1.521  0.033  1.521
 E19  CA    HA    single    0.970  0.020  0.970
 E19  C     O     double    1.231  0.020  1.231
 E19  CB    HB1   single    0.970  0.020  1.090
 E19  CB    HB2   single    0.970  0.020  1.090
 E19  CB    HB3   single    0.970  0.020  1.090
 E19  N1    CA1   single    1.458  0.020  1.458
 E19  N1    CD    single    1.461  0.020  1.461
 E19  CA1   C1    single    1.529  0.020  1.529
 E19  CA1   CB1   single    1.532  0.020  1.532
 E19  CA1   HA1   single    0.970  0.020  1.090
 E19  C1    O1    double    1.221  0.020  1.221
 E19  CB1   CG    single    1.525  0.020  1.525
 E19  CB1   HB21  single    0.970  0.020  1.090
 E19  CB1   HB31  single    0.970  0.020  1.090
 E19  CG    CD    single    1.523  0.020  1.523
 E19  CG    HG2   single    0.970  0.020  1.090
 E19  CG    HG3   single    0.970  0.020  1.090
 E19  CD    HD2   single    0.970  0.020  1.090
 E19  CD    HD3   single    0.970  0.020  1.090
 E19  N2    CA2   single    1.440  0.020  1.440
 E19  N2    H1    single    0.860  0.020  1.020
 E19  CA2   C2    single    1.525  0.020  1.525
 E19  CA2   CB2   single    1.539  0.020  1.539
 E19  CA2   HA2   single    0.970  0.020  1.090
 E19  C2    O2    double    1.220  0.020  1.220
 E19  CB2   CG1   single    1.527  0.020  1.527
 E19  CB2   HB22  single    0.970  0.020  1.090
 E19  CB2   HB32  single    0.970  0.020  1.090
 E19  CG1   CD1   single    1.513  0.020  1.513
 E19  CG1   HG21  single    0.970  0.020  1.090
 E19  CG1   HG31  single    0.970  0.020  1.090
 E19  CD1   OE1   double    1.225  0.020  1.225
 E19  CD1   NE2   single    1.341  0.020  1.341
 E19  NE2   HE21  single    0.860  0.020  1.020
 E19  NE2   HE22  single    0.860  0.020  1.020
 E19  N3    CA3   single    1.438  0.020  1.438
 E19  N3    H3    single    0.860  0.020  1.020
 E19  CA3   C3    single    1.531  0.020  1.531
 E19  CA3   CB3   single    1.543  0.020  1.543
 E19  CA3   HA3   single    0.970  0.020  1.090
 E19  C3    O3    double    1.220  0.020  1.220
 E19  CB3   CG11  single    1.524  0.020  1.524
 E19  CB3   CG2   single    1.524  0.020  1.524
 E19  CB3   HB    single    0.970  0.020  1.090
 E19  CG11  HG11  single    0.970  0.020  1.090
 E19  CG11  HG12  single    0.970  0.020  1.090
 E19  CG11  HG13  single    0.970  0.020  1.090
 E19  CG2   HG22  single    0.970  0.020  1.090
 E19  CG2   HG23  single    0.970  0.020  1.090
 E19  CG2   HG24  single    0.970  0.020  1.090
 E19  N4    CA4   single    1.454  0.020  1.454
 E19  N4    HN1   single    0.860  0.020  1.020
 E19  CA4   CB4   single    1.526  0.020  1.526
 E19  CA4   CH    single    1.536  0.020  1.536
 E19  CA4   HA4   single    0.970  0.020  1.090
 E19  CB4   CG3   single    1.530  0.020  1.530
 E19  CB4   HB11  single    0.970  0.020  1.090
 E19  CB4   HB23  single    0.970  0.020  1.090
 E19  CG3   CD11  single    1.526  0.020  1.526
 E19  CG3   CD2   single    1.526  0.020  1.526
 E19  CG3   HG    single    0.970  0.020  1.090
 E19  CD11  HD11  single    0.970  0.020  1.090
 E19  CD11  HD12  single    0.970  0.020  1.090
 E19  CD11  HD13  single    0.970  0.020  1.090
 E19  CD2   HD21  single    0.970  0.020  1.090
 E19  CD2   HD22  single    0.970  0.020  1.090
 E19  CD2   HD23  single    0.970  0.020  1.090
 E19  CH    OH    single    1.410  0.020  1.410
 E19  CH    CM    single    1.526  0.020  1.526
 E19  CH    HC    single    0.970  0.020  1.090
 E19  OH    HH    single    0.850  0.020  0.980
 E19  CM    C4    single    1.512  0.020  1.512
 E19  CM    HM1   single    0.970  0.020  1.090
 E19  CM    HM2   single    0.970  0.020  1.090
 E19  C4    O4    double    1.221  0.020  1.221
 E19  N5    CA5   single    1.438  0.020  1.438
 E19  N5    H4    single    0.860  0.020  1.020
 E19  CA5   C5    single    1.526  0.020  1.526
 E19  CA5   CB5   single    1.546  0.020  1.546
 E19  CA5   HA5   single    0.970  0.020  1.090
 E19  C5    O5    double    1.221  0.020  1.221
 E19  CB5   CG12  single    1.524  0.020  1.524
 E19  CB5   CG21  single    1.525  0.020  1.525
 E19  CB5   HB4   single    0.970  0.020  1.090
 E19  CG12  HG14  single    0.970  0.020  1.090
 E19  CG12  HG15  single    0.970  0.020  1.090
 E19  CG12  HG16  single    0.970  0.020  1.090
 E19  CG21  HG25  single    0.970  0.020  1.090
 E19  CG21  HG26  single    0.970  0.020  1.090
 E19  CG21  HG27  single    0.970  0.020  1.090
 E19  N6    CA6   single    1.441  0.020  1.441
 E19  N6    H5    single    0.860  0.020  1.020
 E19  CA6   C6    single    1.525  0.020  1.525
 E19  CA6   CB6   single    1.535  0.020  1.535
 E19  CA6   HA6   single    0.970  0.020  1.090
 E19  C6    O6    double    1.220  0.020  1.220
 E19  CB6   CG4   single    1.520  0.020  1.520
 E19  CB6   HB24  single    0.970  0.020  1.090
 E19  CB6   HB33  single    0.970  0.020  1.090
 E19  CG4   SD    single    1.815  0.020  1.815
 E19  CG4   HG28  single    0.970  0.020  1.090
 E19  CG4   HG32  single    0.970  0.020  1.090
 E19  SD    CE    single    1.806  0.020  1.806
 E19  CE    HE1   single    0.970  0.020  1.090
 E19  CE    HE2   single    0.970  0.020  1.090
 E19  CE    HE3   single    0.970  0.020  1.090
 E19  N7    CA7   single    1.439  0.020  1.439
 E19  N7    H6    single    0.860  0.020  1.020
 E19  CA7   C7    single    1.528  0.020  1.528
 E19  CA7   CB7   single    1.545  0.020  1.545
 E19  CA7   HA7   single    0.970  0.020  1.090
 E19  C7    O7    double    1.226  0.020  1.226
 E19  CB7   CG5   single    1.483  0.020  1.483
 E19  CB7   HB25  single    0.970  0.020  1.090
 E19  CB7   HB34  single    0.970  0.020  1.090
 E19  CG5   ND1   aromatic  1.374  0.020  1.374
 E19  CG5   CD21  aromatic  1.358  0.020  1.358
 E19  ND1   CE1   aromatic  1.323  0.020  1.323
 E19  ND1   HD1   single    0.860  0.020  1.020
 E19  CD21  NE21  aromatic  1.367  0.020  1.367
 E19  CD21  HD24  single    0.930  0.020  1.080
 E19  CE1   NE21  aromatic  1.319  0.020  1.319
 E19  CE1   HE11  single    0.930  0.020  1.080
 E19  NE21  HE23  aromatic  0.860  0.020  1.020
 E19  N8    CA8   aromatic  1.458  0.020  1.458
 E19  N8    CD3   aromatic  1.456  0.020  1.456
 E19  CA8   C8    single    1.544  0.020  1.544
 E19  CA8   CB8   aromatic  1.538  0.020  1.538
 E19  CA8   HA8   single    0.970  0.020  1.090
 E19  C8    O8    deloc     1.243  0.020  1.243
 E19  C8    OXT   deloc     1.246  0.020  1.246
 E19  CB8   CG6   single    1.525  0.020  1.525
 E19  CB8   HB26  single    0.970  0.020  1.090
 E19  CB8   HB35  single    0.970  0.020  1.090
 E19  CG6   CD3   single    1.521  0.020  1.521
 E19  CG6   HG29  single    0.970  0.020  1.090
 E19  CG6   HG33  single    0.970  0.020  1.090
 E19  CD3   HD25  single    0.970  0.020  1.090
 E19  CD3   HD31  single    0.970  0.020  1.090
 E19  C     N1    single    1.343  0.020  1.343
 E19  C1    N2    single    1.342  0.020  1.342
 E19  C2    N3    single    1.342  0.020  1.342
 E19  C3    N4    single    1.346  0.020  1.346
 E19  C4    N5    single    1.346  0.020  1.346
 E19  C5    N6    single    1.342  0.020  1.342
 E19  C6    N7    single    1.341  0.020  1.341
 E19  C7    N8    single    1.332  0.020  1.332

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
 E19  H2    N     H     105.90  3.000
 E19  H2    N     CA    110.31  3.000
 E19  H     N     CA    114.00  3.000
 E19  HA    CA    CB    109.00  3.000
 E19  HA    CA    C     110.00  3.000
 E19  CB    CA    C     110.50  1.500
 E19  HA    CA    N     110.00  3.000
 E19  CB    CA    N     110.40  1.500
 E19  C     CA    N     111.00  2.800
 E19  N1    C     O     120.86  3.000
 E19  N1    C     CA    117.63  3.000
 E19  O     C     CA    120.80  1.700
 E19  HB3   CB    HB2   107.80  3.000
 E19  HB3   CB    HB1   108.30  3.000
 E19  HB2   CB    HB1   107.67  3.000
 E19  HB3   CB    CA    110.13  3.000
 E19  HB2   CB    CA    110.01  3.000
 E19  HB1   CB    CA    112.77  3.000
 E19  CD    N1    CA1   112.89  3.000
 E19  CD    N1    C     127.48  3.000
 E19  CA1   N1    C     119.63  3.000
 E19  HA1   CA1   CB1   110.86  3.000
 E19  HA1   CA1   C1    110.58  3.000
 E19  CB1   CA1   C1    112.32  3.000
 E19  HA1   CA1   N1    110.73  3.000
 E19  CB1   CA1   N1    103.45  3.000
 E19  C1    CA1   N1    108.67  3.000
 E19  N2    C1    O1    123.97  3.000
 E19  N2    C1    CA1   114.98  3.000
 E19  O1    C1    CA1   121.05  3.000
 E19  HB31  CB1   HB21  107.28  3.000
 E19  HB31  CB1   CG    110.39  3.000
 E19  HB21  CB1   CG    113.29  3.000
 E19  HB31  CB1   CA1   108.61  3.000
 E19  HB21  CB1   CA1   112.78  3.000
 E19  CG    CB1   CA1   104.43  3.000
 E19  HG3   CG    HG2   108.08  3.000
 E19  HG3   CG    CD    111.77  3.000
 E19  HG2   CG    CD    110.13  3.000
 E19  HG3   CG    CB1   112.83  3.000
 E19  HG2   CG    CB1   110.55  3.000
 E19  CD    CG    CB1   103.46  3.000
 E19  HD3   CD    HD2   107.95  3.000
 E19  HD3   CD    CG    111.93  3.000
 E19  HD2   CD    CG    111.23  3.000
 E19  HD3   CD    N1    112.02  3.000
 E19  HD2   CD    N1    110.20  3.000
 E19  CG    CD    N1    103.51  3.000
 E19  H1    N2    CA2   116.49  3.000
 E19  H1    N2    C1    117.84  3.000
 E19  CA2   N2    C1    124.06  3.000
 E19  HA2   CA2   CB2   109.27  3.000
 E19  HA2   CA2   C2    109.72  3.000
 E19  CB2   CA2   C2    108.69  3.000
 E19  HA2   CA2   N2    107.94  3.000
 E19  CB2   CA2   N2    111.61  3.000
 E19  C2    CA2   N2    109.59  3.000
 E19  N3    C2    O2    124.50  3.000
 E19  N3    C2    CA2   113.85  3.000
 E19  O2    C2    CA2   121.60  3.000
 E19  HB32  CB2   HB22  106.87  3.000
 E19  HB32  CB2   CG1   110.04  3.000
 E19  HB22  CB2   CG1   110.38  3.000
 E19  HB32  CB2   CA2   109.23  3.000
 E19  HB22  CB2   CA2   108.20  3.000
 E19  CG1   CB2   CA2   111.98  3.000
 E19  HG31  CG1   HG21  107.22  3.000
 E19  HG31  CG1   CD1   110.24  3.000
 E19  HG21  CG1   CD1   108.32  3.000
 E19  HG31  CG1   CB2   109.88  3.000
 E19  HG21  CG1   CB2   109.53  3.000
 E19  CD1   CG1   CB2   111.53  3.000
 E19  NE2   CD1   OE1   123.12  3.000
 E19  NE2   CD1   CG1   115.41  3.000
 E19  OE1   CD1   CG1   121.47  3.000
 E19  HE22  NE2   HE21  117.07  3.000
 E19  HE22  NE2   CD1   119.66  3.000
 E19  HE21  NE2   CD1   122.60  3.000
 E19  H3    N3    CA3   116.96  3.000
 E19  H3    N3    C2    117.62  3.000
 E19  CA3   N3    C2    124.30  3.000
 E19  HA3   CA3   CB3   107.66  3.000
 E19  HA3   CA3   C3    107.94  3.000
 E19  CB3   CA3   C3    112.16  3.000
 E19  HA3   CA3   N3    107.61  3.000
 E19  CB3   CA3   N3    112.39  3.000
 E19  C3    CA3   N3    108.87  3.000
 E19  N4    C3    O3    123.76  3.000
 E19  N4    C3    CA3   114.32  3.000
 E19  O3    C3    CA3   121.91  3.000
 E19  HB    CB3   CG2   108.29  3.000
 E19  HB    CB3   CG11  107.66  3.000
 E19  CG2   CB3   CG11  110.85  3.000
 E19  HB    CB3   CA3   106.94  3.000
 E19  CG2   CB3   CA3   112.51  3.000
 E19  CG11  CB3   CA3   110.37  3.000
 E19  HG13  CG11  HG12  107.69  3.000
 E19  HG13  CG11  HG11  108.08  3.000
 E19  HG12  CG11  HG11  107.61  3.000
 E19  HG13  CG11  CB3   111.65  3.000
 E19  HG12  CG11  CB3   110.34  3.000
 E19  HG11  CG11  CB3   111.31  3.000
 E19  HG24  CG2   HG23  107.04  3.000
 E19  HG24  CG2   HG22  107.26  3.000
 E19  HG23  CG2   HG22  107.67  3.000
 E19  HG24  CG2   CB3   110.26  3.000
 E19  HG23  CG2   CB3   112.72  3.000
 E19  HG22  CG2   CB3   111.63  3.000
 E19  HN1   N4    CA4   116.80  3.000
 E19  HN1   N4    C3    117.54  3.000
 E19  CA4   N4    C3    124.51  3.000
 E19  HA4   CA4   CH    107.29  3.000
 E19  HA4   CA4   CB4   109.08  3.000
 E19  CH    CA4   CB4   111.64  3.000
 E19  HA4   CA4   N4    107.65  3.000
 E19  CH    CA4   N4    110.97  3.000
 E19  CB4   CA4   N4    110.07  3.000
 E19  HB23  CB4   HB11  106.13  3.000
 E19  HB23  CB4   CG3   108.80  3.000
 E19  HB11  CB4   CG3   109.26  3.000
 E19  HB23  CB4   CA4   107.60  3.000
 E19  HB11  CB4   CA4   109.37  3.000
 E19  CG3   CB4   CA4   115.27  3.000
 E19  HG    CG3   CD2   108.04  3.000
 E19  HG    CG3   CD11  107.68  3.000
 E19  CD2   CG3   CD11  110.53  3.000
 E19  HG    CG3   CB4   108.63  3.000
 E19  CD2   CG3   CB4   112.30  3.000
 E19  CD11  CG3   CB4   109.52  3.000
 E19  HD13  CD11  HD12  107.63  3.000
 E19  HD13  CD11  HD11  107.61  3.000
 E19  HD12  CD11  HD11  107.72  3.000
 E19  HD13  CD11  CG3   111.58  3.000
 E19  HD12  CD11  CG3   111.21  3.000
 E19  HD11  CD11  CG3   110.91  3.000
 E19  HD23  CD2   HD22  107.53  3.000
 E19  HD23  CD2   HD21  107.70  3.000
 E19  HD22  CD2   HD21  107.09  3.000
 E19  HD23  CD2   CG3   110.98  3.000
 E19  HD22  CD2   CG3   110.88  3.000
 E19  HD21  CD2   CG3   112.44  3.000
 E19  HC    CH    CM    108.10  3.000
 E19  HC    CH    OH    105.79  3.000
 E19  CM    CH    OH    111.28  3.000
 E19  HC    CH    CA4   107.41  3.000
 E19  CM    CH    CA4   111.77  3.000
 E19  OH    CH    CA4   112.15  3.000
 E19  HH    OH    CH    108.67  3.000
 E19  HM2   CM    HM1   106.44  3.000
 E19  HM2   CM    C4    108.38  3.000
 E19  HM1   CM    C4    111.08  3.000
 E19  HM2   CM    CH    109.33  3.000
 E19  HM1   CM    CH    110.55  3.000
 E19  C4    CM    CH    110.92  3.000
 E19  N5    C4    O4    123.54  3.000
 E19  N5    C4    CM    114.61  3.000
 E19  O4    C4    CM    121.85  3.000
 E19  H4    N5    CA5   116.52  3.000
 E19  H4    N5    C4    118.31  3.000
 E19  CA5   N5    C4    124.27  3.000
 E19  HA5   CA5   CB5   107.82  3.000
 E19  HA5   CA5   C5    109.15  3.000
 E19  CB5   CA5   C5    110.86  3.000
 E19  HA5   CA5   N5    107.92  3.000
 E19  CB5   CA5   N5    112.57  3.000
 E19  C5    CA5   N5    108.43  3.000
 E19  N6    C5    O5    123.90  3.000
 E19  N6    C5    CA5   114.37  3.000
 E19  O5    C5    CA5   121.70  3.000
 E19  HB4   CB5   CG21  108.62  3.000
 E19  HB4   CB5   CG12  107.76  3.000
 E19  CG21  CB5   CG12  110.78  3.000
 E19  HB4   CB5   CA5   106.47  3.000
 E19  CG21  CB5   CA5   112.50  3.000
 E19  CG12  CB5   CA5   110.49  3.000
 E19  HG16  CG12  HG15  107.84  3.000
 E19  HG16  CG12  HG14  108.01  3.000
 E19  HG15  CG12  HG14  107.66  3.000
 E19  HG16  CG12  CB5   111.59  3.000
 E19  HG15  CG12  CB5   110.12  3.000
 E19  HG14  CG12  CB5   111.46  3.000
 E19  HG27  CG21  HG26  106.63  3.000
 E19  HG27  CG21  HG25  107.66  3.000
 E19  HG26  CG21  HG25  107.59  3.000
 E19  HG27  CG21  CB5   111.38  3.000
 E19  HG26  CG21  CB5   110.21  3.000
 E19  HG25  CG21  CB5   113.08  3.000
 E19  H5    N6    CA6   116.84  3.000
 E19  H5    N6    C5    119.10  3.000
 E19  CA6   N6    C5    123.95  3.000
 E19  HA6   CA6   CB6   109.03  3.000
 E19  HA6   CA6   C6    110.18  3.000
 E19  CB6   CA6   C6    108.71  3.000
 E19  HA6   CA6   N6    107.75  3.000
 E19  CB6   CA6   N6    112.10  3.000
 E19  C6    CA6   N6    109.06  3.000
 E19  N7    C6    O6    124.28  3.000
 E19  N7    C6    CA6   114.35  3.000
 E19  O6    C6    CA6   121.34  3.000
 E19  HB33  CB6   HB24  107.06  3.000
 E19  HB33  CB6   CG4   109.76  3.000
 E19  HB24  CB6   CG4   110.03  3.000
 E19  HB33  CB6   CA6   108.38  3.000
 E19  HB24  CB6   CA6   109.37  3.000
 E19  CG4   CB6   CA6   112.10  3.000
 E19  HG32  CG4   HG28  108.14  3.000
 E19  HG32  CG4   SD    108.38  3.000
 E19  HG28  CG4   SD    109.56  3.000
 E19  HG32  CG4   CB6   110.79  3.000
 E19  HG28  CG4   CB6   110.66  3.000
 E19  SD    CG4   CB6   109.25  3.000
 E19  CE    SD    CG4    99.72  3.000
 E19  HE3   CE    HE2   108.69  3.000
 E19  HE3   CE    HE1   108.66  3.000
 E19  HE2   CE    HE1   109.41  3.000
 E19  HE3   CE    SD    107.65  3.000
 E19  HE2   CE    SD    111.03  3.000
 E19  HE1   CE    SD    111.32  3.000
 E19  H6    N7    CA7   115.89  3.000
 E19  H6    N7    C6    119.61  3.000
 E19  CA7   N7    C6    124.03  3.000
 E19  HA7   CA7   CB7   108.94  3.000
 E19  HA7   CA7   C7    111.01  3.000
 E19  CB7   CA7   C7    108.43  3.000
 E19  HA7   CA7   N7    108.39  3.000
 E19  CB7   CA7   N7    111.65  3.000
 E19  C7    CA7   N7    108.45  3.000
 E19  N8    C7    O7    123.02  3.000
 E19  N8    C7    CA7   117.18  3.000
 E19  O7    C7    CA7   119.75  3.000
 E19  HB34  CB7   HB25  106.75  3.000
 E19  HB34  CB7   CG5   109.03  3.000
 E19  HB25  CB7   CG5   110.39  3.000
 E19  HB34  CB7   CA7   109.99  3.000
 E19  HB25  CB7   CA7   109.40  3.000
 E19  CG5   CB7   CA7   111.18  3.000
 E19  CD21  CG5   ND1   105.69  3.000
 E19  CD21  CG5   CB7   130.86  3.000
 E19  ND1   CG5   CB7   123.29  3.000
 E19  HD1   ND1   CE1   124.39  3.000
 E19  HD1   ND1   CG5   125.36  3.000
 E19  CE1   ND1   CG5   110.19  3.000
 E19  HD24  CD21  NE21  122.37  3.000
 E19  HD24  CD21  CG5   130.65  3.000
 E19  NE21  CD21  CG5   106.97  3.000
 E19  HE11  CE1   NE21  126.20  3.000
 E19  HE11  CE1   ND1   126.44  3.000
 E19  NE21  CE1   ND1   107.32  3.000
 E19  HE23  NE21  CE1   124.48  3.000
 E19  HE23  NE21  CD21  125.68  3.000
 E19  CE1   NE21  CD21  109.84  3.000
 E19  CD3   N8    CA8   112.52  3.000
 E19  CD3   N8    C7    127.60  3.000
 E19  CA8   N8    C7    119.56  3.000
 E19  HA8   CA8   CB8   110.38  3.000
 E19  HA8   CA8   C8    110.09  3.000
 E19  CB8   CA8   C8    110.60  3.000
 E19  HA8   CA8   N8    109.81  3.000
 E19  CB8   CA8   N8    103.42  3.000
 E19  C8    CA8   N8    112.37  3.000
 E19  OXT   C8    O8    127.77  3.000
 E19  OXT   C8    CA8   115.15  3.000
 E19  O8    C8    CA8   116.98  3.000
 E19  HB35  CB8   HB26  107.56  3.000
 E19  HB35  CB8   CG6   113.09  3.000
 E19  HB26  CB8   CG6   109.35  3.000
 E19  HB35  CB8   CA8   111.93  3.000
 E19  HB26  CB8   CA8   110.40  3.000
 E19  CG6   CB8   CA8   104.50  3.000
 E19  HG33  CG6   HG29  108.03  3.000
 E19  HG33  CG6   CD3   110.00  3.000
 E19  HG29  CG6   CD3   112.15  3.000
 E19  HG33  CG6   CB8   110.82  3.000
 E19  HG29  CG6   CB8   113.13  3.000
 E19  CD3   CG6   CB8   102.67  3.000
 E19  HD31  CD3   HD25  108.23  3.000
 E19  HD31  CD3   CG6   110.44  3.000
 E19  HD25  CD3   CG6   112.58  3.000
 E19  HD31  CD3   N8    111.35  3.000
 E19  HD25  CD3   N8    111.92  3.000
 E19  CG6   CD3   N8    102.29  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
 E19  CONST_01  NE21  CE1   ND1   CG5      0.00   0.0  0
 E19  CONST_02  CE1   NE21  CD21  CG5      0.00   0.0  0
 E19  CONST_03  NE21  CD21  CG5   ND1      0.00   0.0  0
 E19  CONST_04  CD21  NE21  CE1   ND1      0.00   0.0  0
 E19  CONST_05  CE1   ND1   CG5   CD21     0.00   0.0  0
 E19  CONST_06  CD3   N8    CA8   CB8      0.00   0.0  0
 E19  CONST_07  CB8   CA8   N8    C7     180.00   0.0  0
 E19  CONST_08  CE1   ND1   CG5   CB7    180.00   0.0  0
 E19  CONST_09  NE21  CD21  CG5   CB7    180.00   0.0  0
 E19  CONST_10  HE23  NE21  CD21  CG5    180.00   0.0  0
 E19  CONST_11  HE11  CE1   ND1   CG5    180.00   0.0  0
 E19  CONST_12  HD24  CD21  CG5   ND1    180.00   0.0  0
 E19  CONST_13  HD1   ND1   CG5   CD21   180.00   0.0  0
 E19  CONST_14  CA1   N1    C     CA     180.00   0.0  0
 E19  CONST_15  CD    N1    C     CA       0.00   0.0  0
 E19  CONST_16  CA1   N1    C     O        0.00   0.0  0
 E19  CONST_17  CD    N1    C     O      180.00   0.0  0
 E19  CONST_18  CA8   N8    C7    CA7    180.00   0.0  0
 E19  CONST_19  CD3   N8    C7    CA7      0.00   0.0  0
 E19  CONST_20  CA8   N8    C7    O7       0.00   0.0  0
 E19  CONST_21  CD3   N8    C7    O7     180.00   0.0  0
 E19  CONST_22  CA2   N2    C1    CA1    180.00   0.0  0
 E19  CONST_23  H1    N2    C1    CA1      0.00   0.0  0
 E19  CONST_24  CA2   N2    C1    O1       0.00   0.0  0
 E19  CONST_25  CA3   N3    C2    CA2    180.00   0.0  0
 E19  CONST_26  CA3   N3    C2    O2       0.00   0.0  0
 E19  CONST_27  CA4   N4    C3    CA3    180.00   0.0  0
 E19  CONST_28  CA4   N4    C3    O3       0.00   0.0  0
 E19  CONST_29  CA5   N5    C4    CM     180.00   0.0  0
 E19  CONST_30  CA5   N5    C4    O4       0.00   0.0  0
 E19  CONST_31  CA6   N6    C5    CA5    180.00   0.0  0
 E19  CONST_32  CA6   N6    C5    O5       0.00   0.0  0
 E19  CONST_33  CA7   N7    C6    CA6    180.00   0.0  0
 E19  CONST_34  CA7   N7    C6    O6       0.00   0.0  0
 E19  CONST_35  H3    N3    C2    CA2      0.00   0.0  0
 E19  CONST_36  HE21  NE2   CD1   CG1      0.00   0.0  0
 E19  CONST_37  HE22  NE2   CD1   CG1    180.00   0.0  0
 E19  CONST_38  HN1   N4    C3    CA3      0.00   0.0  0
 E19  CONST_39  H4    N5    C4    CM       0.00   0.0  0
 E19  CONST_40  H5    N6    C5    CA5      0.00   0.0  0
 E19  CONST_41  H6    N7    C6    CA6      0.00   0.0  0
 E19  Var_01    CB1   CG    CD    N1      30.50  30.0  1
 E19  Var_02    CG    CD    N1    CA1    -15.00  30.0  1
 E19  Var_03    CD    CG    CB1   CA1    -35.19  30.0  1
 E19  Var_04    CG6   CB8   CA8   N8     -20.64  30.0  1
 E19  Var_05    CB8   CG6   CD3   N8     -36.73  30.0  1
 E19  Var_06    CG6   CD3   N8    CA8     25.31  30.0  1
 E19  Var_07    CD3   CG6   CB8   CA8     35.77  30.0  1
 E19  Var_08    ND1   CG5   CB7   CA7     89.21  30.0  2
 E19  Var_09    O8    C8    CA8   N8     -25.44  30.0  2
 E19  Var_10    CD1   CG1   CB2   CA2    169.28  30.0  3
 E19  Var_11    OE1   CD1   CG1   CB2     63.29  30.0  3
 E19  Var_12    CD11  CG3   CB4   CA4   -179.91  30.0  3
 E19  Var_13    O4    C4    CM    CH     -54.75  30.0  3
 E19  Var_14    SD    CG4   CB6   CA6   -176.88  30.0  3
 E19  Var_15    HG11  CG11  CB3   CA3     66.74  30.0  3
 E19  Var_16    HG22  CG2   CB3   CA3    -60.96  30.0  3
 E19  Var_17    HD11  CD11  CG3   CB4     61.35  30.0  3
 E19  Var_18    HD21  CD2   CG3   CB4     64.42  30.0  3
 E19  Var_19    HG14  CG12  CB5   CA5     64.49  30.0  3
 E19  Var_20    HG25  CG21  CB5   CA5     61.75  30.0  3
 E19  Var_21    HE1   CE    SD    CG4    -62.87  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
 E19  chir_01  CA   N   C    CB   positiv
 E19  chir_02  CA1  N1  CB1  C1   negativ
 E19  chir_03  CA2  N2  CB2  C2   negativ
 E19  chir_04  CA3  N3  CB3  C3   negativ
 E19  chir_05  CA4  N4  CB4  CH   negativ
 E19  chir_06  CH   OH  CA4  CM   positiv
 E19  chir_07  CA5  N5  CB5  C5   negativ
 E19  chir_08  CA6  N6  CB6  C6   negativ
 E19  chir_09  CA7  N7  CB7  C7   negativ
 E19  chir_10  CA8  N8  C8   CB8  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
 E19  plan-1   CA7   0.020
 E19  plan-1   C7    0.020
 E19  plan-1   O7    0.020
 E19  plan-1   N8    0.020
 E19  plan-1   CA8   0.020
 E19  plan-1   CD3   0.020
 E19  plan-2   CA    0.020
 E19  plan-2   C     0.020
 E19  plan-2   O     0.020
 E19  plan-2   N1    0.020
 E19  plan-2   CA1   0.020
 E19  plan-2   CD    0.020
 E19  plan-3   CB7   0.020
 E19  plan-3   CG5   0.020
 E19  plan-3   ND1   0.020
 E19  plan-3   CD21  0.020
 E19  plan-3   CE1   0.020
 E19  plan-3   NE21  0.020
 E19  plan-3   HD1   0.020
 E19  plan-3   HD24  0.020
 E19  plan-3   HE11  0.020
 E19  plan-3   HE23  0.020
 E19  plan-4   CA8   0.020
 E19  plan-4   C8    0.020
 E19  plan-4   O8    0.020
 E19  plan-4   OXT   0.020
 E19  plan-5   CA1   0.020
 E19  plan-5   C1    0.020
 E19  plan-5   O1    0.020
 E19  plan-5   N2    0.020
 E19  plan-5   CA2   0.020
 E19  plan-5   H1    0.020
 E19  plan-6   CA2   0.020
 E19  plan-6   C2    0.020
 E19  plan-6   O2    0.020
 E19  plan-6   N3    0.020
 E19  plan-6   CA3   0.020
 E19  plan-6   H3    0.020
 E19  plan-7   CG1   0.020
 E19  plan-7   CD1   0.020
 E19  plan-7   OE1   0.020
 E19  plan-7   NE2   0.020
 E19  plan-7   HE21  0.020
 E19  plan-7   HE22  0.020
 E19  plan-8   CA3   0.020
 E19  plan-8   C3    0.020
 E19  plan-8   O3    0.020
 E19  plan-8   N4    0.020
 E19  plan-8   CA4   0.020
 E19  plan-8   HN1   0.020
 E19  plan-9   CM    0.020
 E19  plan-9   C4    0.020
 E19  plan-9   O4    0.020
 E19  plan-9   N5    0.020
 E19  plan-9   CA5   0.020
 E19  plan-9   H4    0.020
 E19  plan-10  CA5   0.020
 E19  plan-10  C5    0.020
 E19  plan-10  O5    0.020
 E19  plan-10  N6    0.020
 E19  plan-10  CA6   0.020
 E19  plan-10  H5    0.020
 E19  plan-11  CA6   0.020
 E19  plan-11  C6    0.020
 E19  plan-11  O6    0.020
 E19  plan-11  N7    0.020
 E19  plan-11  CA7   0.020
 E19  plan-11  H6    0.020

