# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 05:14:53 2020
#   Inital geometry file: a 436 line input string
#   Ligand name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)CN(C)C1=O)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
 EOV  EOV  (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone  peptide  196  85  .  2022-09-22  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_EOV
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
 EOV  N     N  NT    0  -0.449  -4.3021   3.0318  -0.6327
 EOV  CN    C  CH3   0  -0.567  -5.3325   3.4184  -1.5931
 EOV  CA    C  CH1   0  -0.326  -3.2501   4.0316  -0.4893
 EOV  C     C  C     0   0.630  -2.2552   3.8989  -1.6532
 EOV  O     O  O     0  -0.466  -2.1015   2.8505  -2.2516
 EOV  CB    C  CH1   0   0.094  -2.5164   4.1521   0.8702
 EOV  OG1   O  OH1   0  -0.663  -1.4540   3.2583   1.0024
 EOV  CG2   C  CH1   0  -0.259  -3.4757   4.1463   2.0756
 EOV  CD1   C  CH3   0  -0.691  -4.5715   5.1982   1.9345
 EOV  CD2   C  CH2   0  -0.473  -2.6685   4.3706   3.3669
 EOV  CE    C  C1    0  -0.202  -3.4779   4.2047   4.6152
 EOV  CZ    C  C1    0  -0.229  -3.3048   3.2211   5.4941
 EOV  CH    C  CH3   0  -0.708  -4.1114   3.0258   6.7365
 EOV  N1    N  NH1   0  -0.641  -1.6331   5.0491  -1.9587
 EOV  CA1   C  CH1   0  -0.203  -0.6003   5.1844  -2.9617
 EOV  C1    C  C     0   0.595   0.5058   6.0327  -2.3311
 EOV  O1    O  O     0  -0.496   0.1910   7.0135  -1.6704
 EOV  CB1   C  CH2   0  -0.413  -1.1170   5.8498  -4.2413
 EOV  CG    C  CH3   0  -0.666  -2.2328   5.0664  -4.9151
 EOV  N2    N  NT    0  -0.446   1.7858   5.6537  -2.5249
 EOV  CA2   C  CH2   0  -0.451   2.8317   6.1247  -1.6328
 EOV  C2    C  C     0   0.552   3.2178   4.9646  -0.7083
 EOV  O2    O  O     0  -0.492   4.1353   4.2294  -1.0483
 EOV  CN1   C  CH3   0  -0.550   2.1697   4.6471  -3.4997
 EOV  N3    N  NT    0  -0.434   2.4885   4.7172   0.4078
 EOV  CN2   C  CH3   0  -0.573   1.3404   5.5074   0.8110
 EOV  CA3   C  CH1   0  -0.230   2.5774   3.3533   0.9147
 EOV  CB2   C  CH2   0  -0.485   1.9978   3.1914   2.3214
 EOV  CG1   C  CH1   0  -0.233   2.7687   3.9237   3.4226
 EOV  CD11  C  CH3   0  -0.651   1.9647   3.8829   4.7178
 EOV  CD21  C  CH3   0  -0.666   4.1568   3.3264   3.6328
 EOV  C3    C  C     0   0.574   1.8692   2.4304  -0.0913
 EOV  O3    O  O     0  -0.446   1.1462   2.8842  -0.9581
 EOV  N4    N  NH1   0  -0.619   2.0533   1.0973   0.0230
 EOV  CA4   C  CH1   0  -0.236   2.9730   0.3486   0.8453
 EOV  C4    C  C     0   0.612   3.9236  -0.4048  -0.0955
 EOV  O4    O  O     0  -0.497   3.4575  -0.8354  -1.1451
 EOV  CB3   C  CH1   0  -0.230   2.1909  -0.6146   1.7772
 EOV  CG11  C  CH3   0  -0.663   1.3255  -1.6218   1.0280
 EOV  CG21  C  CH3   0  -0.675   3.0871  -1.3203   2.7875
 EOV  N5    N  NT    0  -0.461   5.2157  -0.6022   0.2431
 EOV  CN3   C  CH3   0  -0.543   5.8562  -0.1358   1.4583
 EOV  CA5   C  CH1   0  -0.234   6.0393  -1.4283  -0.6514
 EOV  CB4   C  CH2   0  -0.430   7.4696  -0.9284  -0.7864
 EOV  CG3   C  CH1   0  -0.245   8.2245  -1.5710  -1.9555
 EOV  CD12  C  CH3   0  -0.659   7.6750  -1.1320  -3.3102
 EOV  CD22  C  CH3   0  -0.651   9.7078  -1.2282  -1.8560
 EOV  C5    C  C     0   0.580   5.9676  -2.8826  -0.1524
 EOV  O5    O  O     0  -0.491   6.8677  -3.4062   0.4881
 EOV  N6    N  NH1   0  -0.659   4.8162  -3.4899  -0.4609
 EOV  CA6   C  CH1   0  -0.190   4.4310  -4.8150  -0.0415
 EOV  C6    C  C     0   0.576   3.1635  -5.1601  -0.8368
 EOV  O6    O  O     0  -0.474   2.6970  -4.3684  -1.6367
 EOV  CB5   C  CH3   0  -0.678   4.1824  -4.9016   1.4656
 EOV  N7    N  NH1   0  -0.631   2.6526  -6.3841  -0.6055
 EOV  CA7   C  CH1   0  -0.227   1.2675  -6.7216  -0.8577
 EOV  CB6   C  CH3   0  -0.665   0.8451  -6.5317  -2.3183
 EOV  C7    C  C     0   0.605   0.3766  -5.9080   0.1136
 EOV  O7    O  O     0  -0.438   0.8706  -4.9844   0.7255
 EOV  N8    N  NT    0  -0.470  -0.9221  -6.2842   0.2529
 EOV  CN4   C  CH3   0  -0.556  -1.5031  -7.4241  -0.4306
 EOV  CA8   C  CH1   0  -0.226  -1.9213  -5.3975   0.8344
 EOV  CB7   C  CH2   0  -0.427  -1.6113  -4.7280   2.1851
 EOV  CG4   C  CH1   0  -0.239  -1.6474  -5.6595   3.3996
 EOV  CD13  C  CH3   0  -0.651  -0.5568  -6.7261   3.3907
 EOV  CD23  C  CH3   0  -0.654  -1.5464  -4.8210   4.6715
 EOV  C8    C  C     0   0.596  -2.3059  -4.3348  -0.2078
 EOV  O8    O  O     0  -0.466  -1.4720  -3.9246  -0.9974
 EOV  N9    N  NT    0  -0.439  -3.5880  -3.8960  -0.1929
 EOV  CN5   C  CH3   0  -0.560  -4.6004  -4.4566   0.6868
 EOV  CA9   C  CH1   0  -0.279  -3.9920  -2.8731  -1.1373
 EOV  CB8   C  CH2   0  -0.433  -5.2133  -3.3043  -1.9652
 EOV  CG5   C  CH1   0  -0.229  -5.0535  -4.6360  -2.7019
 EOV  CD14  C  CH3   0  -0.651  -6.3590  -4.9732  -3.4171
 EOV  CD24  C  CH3   0  -0.672  -3.8956  -4.6083  -3.6953
 EOV  C9    C  C     0   0.588  -4.2582  -1.5541  -0.3820
 EOV  O9    O  O     0  -0.457  -4.2194  -1.5439   0.8341
 EOV  NA    N  NT    0  -0.465  -4.6145  -0.4783  -1.1299
 EOV  CN6   C  CH3   0  -0.573  -4.2674  -0.3265  -2.5338
 EOV  CAA   C  CH1   0  -0.168  -5.2324   0.7253  -0.5839
 EOV  CB9   C  CH1   0  -0.258  -6.2057   0.5172   0.5976
 EOV  CG12  C  CH3   0  -0.684  -6.8734   1.8291   1.0104
 EOV  CG22  C  CH3   0  -0.664  -7.2863  -0.4952   0.2276
 EOV  CC    C  C     0   0.601  -4.1316   1.7473  -0.2496
 EOV  OA    O  O     0  -0.491  -3.1612   1.3539   0.3858
 EOV  HN1   H  HCH3  0   0.260  -5.0845   3.1027  -2.6085
 EOV  HN2   H  HCH3  0   0.266  -6.3077   3.0286  -1.3258
 EOV  HN3   H  HCH3  0   0.268  -5.4262   4.5011  -1.5910
 EOV  HA    H  HCH1  0   0.288  -3.7567   4.9916  -0.6103
 EOV  HB    H  HCH1  0   0.221  -2.0632   5.1525   0.8404
 EOV  HG1   H  HOH1  0   0.449  -1.8293   2.3800   0.8104
 EOV  HG2   H  HCH1  0   0.229  -3.9453   3.1598   2.1494
 EOV  HD11  H  HCH3  0   0.225  -4.1445   6.2017   1.8598
 EOV  HD12  H  HCH3  0   0.235  -5.2030   5.0384   1.0601
 EOV  HD13  H  HCH3  0   0.244  -5.2347   5.1877   2.7989
 EOV  HD22  H  HCH2  0   0.242  -1.8272   3.6762   3.3919
 EOV  HD23  H  HCH2  0   0.218  -2.2401   5.3806   3.3350
 EOV  HE    H  H     0   0.229  -4.2605   4.9362   4.8036
 EOV  HZ    H  H     0   0.225  -2.5196   2.4903   5.3115
 EOV  HH1   H  HCH3  0   0.234  -3.4796   3.0483   7.6273
 EOV  HH2   H  HCH3  0   0.232  -4.8774   3.7939   6.8470
 EOV  HH3   H  HCH3  0   0.234  -4.6078   2.0526   6.7348
 EOV  H     H  HNH1  0   0.395  -1.8693   5.8843  -1.4447
 EOV  HA1   H  HCH1  0   0.280  -0.2462   4.1798  -3.1868
 EOV  HB3   H  HCH2  0   0.234  -1.4563   6.8618  -4.0049
 EOV  HB2   H  HCH2  0   0.235  -0.2803   5.9622  -4.9375
 EOV  HG11  H  HCH3  0   0.224  -1.9144   4.0533  -5.1617
 EOV  HG3   H  HCH3  0   0.224  -3.1147   4.9929  -4.2789
 EOV  HG21  H  HCH3  0   0.236  -2.5355   5.5567  -5.8402
 EOV  HA2   H  HCH2  0   0.282   3.7163   6.3843  -2.2147
 EOV  HA3   H  HCH2  0   0.291   2.5050   7.0237  -1.1199
 EOV  HN11  H  HCH3  0   0.256   1.5451   4.7116  -4.3876
 EOV  HN21  H  HCH3  0   0.262   3.1902   4.8482  -3.8193
 EOV  HN31  H  HCH3  0   0.257   2.1234   3.6347  -3.1032
 EOV  HN12  H  HCH3  0   0.261   1.3967   6.5080   0.4042
 EOV  HN22  H  HCH3  0   0.275   0.4049   5.0465   0.4976
 EOV  HN32  H  HCH3  0   0.249   1.3236   5.6203   1.8931
 EOV  HA4   H  HCH1  0   0.269   3.6351   3.0851   0.9433
 EOV  HB21  H  HCH2  0   0.279   0.9436   3.4759   2.3221
 EOV  HB31  H  HCH2  0   0.248   1.9940   2.1279   2.5729
 EOV  HG    H  HCH1  0   0.229   2.8973   4.9723   3.1347
 EOV  HD14  H  HCH3  0   0.216   1.8054   2.8528   5.0462
 EOV  HD15  H  HCH3  0   0.231   2.4797   4.4108   5.5214
 EOV  HD16  H  HCH3  0   0.224   0.9823   4.3433   4.5925
 EOV  HD21  H  HCH3  0   0.210   4.0901   2.2731   3.9212
 EOV  HD24  H  HCH3  0   0.230   4.7814   3.3916   2.7401
 EOV  HD25  H  HCH3  0   0.242   4.6880   3.8480   4.4302
 EOV  H1    H  HNH1  0   0.389   1.5739   0.5561  -0.6827
 EOV  HA5   H  HCH1  0   0.257   3.5190   1.0475   1.4746
 EOV  HB1   H  HCH1  0   0.245   1.5168   0.0436   2.3361
 EOV  HG12  H  HCH3  0   0.243   1.9081  -2.3470   0.4629
 EOV  HG13  H  HCH3  0   0.240   0.7256  -2.1910   1.7371
 EOV  HG14  H  HCH3  0   0.217   0.6282  -1.1406   0.3413
 EOV  HG22  H  HCH3  0   0.228   3.6436  -0.6181   3.4094
 EOV  HG23  H  HCH3  0   0.248   2.4792  -1.9309   3.4553
 EOV  HG24  H  HCH3  0   0.228   3.8022  -1.9904   2.3071
 EOV  HN13  H  HCH3  0   0.249   5.1620   0.3897   2.1014
 EOV  HN23  H  HCH3  0   0.258   6.2574  -0.9711   2.0320
 EOV  HN33  H  HCH3  0   0.272   6.6696   0.5509   1.2290
 EOV  HA6   H  HCH1  0   0.283   5.5660  -1.3818  -1.6307
 EOV  HB22  H  HCH2  0   0.240   7.4525   0.1559  -0.9381
 EOV  HB32  H  HCH2  0   0.241   8.0245  -1.1084   0.1364
 EOV  HG4   H  HCH1  0   0.227   8.1279  -2.6593  -1.8809
 EOV  HD17  H  HCH3  0   0.232   8.2259  -1.6073  -4.1231
 EOV  HD18  H  HCH3  0   0.228   6.6232  -1.3884  -3.4460
 EOV  HD19  H  HCH3  0   0.217   7.7700  -0.0503  -3.4329
 EOV  HD26  H  HCH3  0   0.226  10.1372  -1.5769  -0.9152
 EOV  HD27  H  HCH3  0   0.227  10.2739  -1.6835  -2.6703
 EOV  HD28  H  HCH3  0   0.215   9.8609  -0.1477  -1.9112
 EOV  H2    H  HNH1  0   0.413   4.1339  -2.9968  -1.0234
 EOV  HA7   H  HCH1  0   0.281   5.2144  -5.5321  -0.3131
 EOV  HB11  H  HCH3  0   0.253   3.3066  -4.3224   1.7515
 EOV  HB23  H  HCH3  0   0.234   4.0253  -5.9315   1.7867
 EOV  HB33  H  HCH3  0   0.248   5.0489  -4.5295   2.0082
 EOV  H3    H  HNH1  0   0.398   3.0863  -6.9225   0.1271
 EOV  HA8   H  HCH1  0   0.280   1.1952  -7.7841  -0.6169
 EOV  HB12  H  HCH3  0   0.244   1.6571  -6.8295  -2.9803
 EOV  HB24  H  HCH3  0   0.235  -0.0099  -7.1605  -2.5559
 EOV  HB34  H  HCH3  0   0.252   0.5751  -5.5026  -2.5355
 EOV  HN14  H  HCH3  0   0.264  -0.7579  -8.1743  -0.6748
 EOV  HN24  H  HCH3  0   0.261  -2.2249  -7.9054   0.2287
 EOV  HN34  H  HCH3  0   0.238  -2.0216  -7.1389  -1.3506
 EOV  HA9   H  HCH1  0   0.262  -2.7846  -6.0426   1.0163
 EOV  HB25  H  HCH2  0   0.285  -0.6627  -4.1991   2.1416
 EOV  HB35  H  HCH2  0   0.230  -2.3770  -3.9613   2.3358
 EOV  HG5   H  HCH1  0   0.212  -2.6205  -6.1672   3.4058
 EOV  HD1A  H  HCH3  0   0.221  -0.6034  -7.3253   4.3021
 EOV  HD1B  H  HCH3  0   0.229  -0.6478  -7.4060   2.5453
 EOV  HD1C  H  HCH3  0   0.216   0.4327  -6.2675   3.3428
 EOV  HD29  H  HCH3  0   0.224  -2.3489  -4.0837   4.7355
 EOV  HD2A  H  HCH3  0   0.226  -1.5979  -5.4470   5.5640
 EOV  HD2B  H  HCH3  0   0.213  -0.5969  -4.2804   4.7032
 EOV  HN15  H  HCH3  0   0.260  -4.2708  -4.4918   1.7220
 EOV  HN25  H  HCH3  0   0.263  -5.4851  -3.8295   0.6782
 EOV  HN35  H  HCH3  0   0.246  -4.9010  -5.4603   0.3799
 EOV  HAA   H  HCH1  0   0.293  -3.1482  -2.7342  -1.8135
 EOV  HB26  H  HCH2  0   0.236  -6.1030  -3.3466  -1.3303
 EOV  HB36  H  HCH2  0   0.258  -5.4216  -2.5320  -2.7082
 EOV  HG6   H  HCH1  0   0.224  -4.8619  -5.4282  -1.9703
 EOV  HD1D  H  HCH3  0   0.215  -6.5863  -4.2309  -4.1861
 EOV  HD1E  H  HCH3  0   0.228  -6.2992  -5.9467  -3.9063
 EOV  HD1F  H  HCH3  0   0.226  -7.2018  -5.0029  -2.7242
 EOV  HD2C  H  HCH3  0   0.230  -3.8621  -5.5324  -4.2747
 EOV  HD2D  H  HCH3  0   0.214  -4.0105  -3.7809  -4.4002
 EOV  HD2E  H  HCH3  0   0.238  -2.9280  -4.4993  -3.2062
 EOV  HN16  H  HCH3  0   0.265  -3.6026  -1.1105  -2.8801
 EOV  HN26  H  HCH3  0   0.251  -5.1560  -0.3176  -3.1677
 EOV  HN36  H  HCH3  0   0.267  -3.7367   0.6169  -2.6786
 EOV  HAB   H  HCH1  0   0.270  -5.8444   1.0946  -1.4084
 EOV  HB4   H  HCH1  0   0.257  -5.6484   0.1471   1.4551
 EOV  HG15  H  HCH3  0   0.223  -7.5169   2.2259   0.2226
 EOV  HG16  H  HCH3  0   0.248  -7.5057   1.6530   1.8807
 EOV  HG17  H  HCH3  0   0.242  -6.1568   2.6039   1.2854
 EOV  HG25  H  HCH3  0   0.234  -6.8952  -1.4944   0.0431
 EOV  HG26  H  HCH3  0   0.237  -8.0122  -0.5808   1.0376
 EOV  HG27  H  HCH3  0   0.220  -7.8280  -0.1805  -0.6673

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
 EOV  N     CN    single  1.461  0.020  1.461
 EOV  N     CA    single  1.458  0.019  1.458
 EOV  CN    HN1   single  0.970  0.020  1.090
 EOV  CN    HN2   single  0.970  0.020  1.090
 EOV  CN    HN3   single  0.970  0.020  1.090
 EOV  CA    C     single  1.525  0.021  1.525
 EOV  CA    CB    single  1.521  0.033  1.521
 EOV  CA    HA    single  0.970  0.020  0.970
 EOV  C     O     double  1.231  0.020  1.231
 EOV  CB    OG1   single  1.395  0.020  1.395
 EOV  CB    CG2   single  1.540  0.020  1.540
 EOV  CB    HB    single  0.970  0.020  1.090
 EOV  OG1   HG1   single  0.850  0.020  0.980
 EOV  CG2   CD1   single  1.525  0.020  1.525
 EOV  CG2   CD2   single  1.539  0.020  1.539
 EOV  CG2   HG2   single  0.970  0.020  1.090
 EOV  CD1   HD11  single  0.970  0.020  1.090
 EOV  CD1   HD12  single  0.970  0.020  1.090
 EOV  CD1   HD13  single  0.970  0.020  1.090
 EOV  CD2   CE    single  1.497  0.020  1.497
 EOV  CD2   HD22  single  0.970  0.020  1.090
 EOV  CD2   HD23  single  0.970  0.020  1.090
 EOV  CE    CZ    double  1.330  0.020  1.330
 EOV  CE    HE    single  0.930  0.020  1.080
 EOV  CZ    CH    single  1.494  0.020  1.494
 EOV  CZ    HZ    single  0.930  0.020  1.080
 EOV  CH    HH1   single  0.970  0.020  1.090
 EOV  CH    HH2   single  0.970  0.020  1.090
 EOV  CH    HH3   single  0.970  0.020  1.090
 EOV  N1    CA1   single  1.446  0.020  1.446
 EOV  N1    H     single  0.860  0.020  1.020
 EOV  CA1   C1    single  1.530  0.020  1.530
 EOV  CA1   CB1   single  1.532  0.020  1.532
 EOV  CA1   HA1   single  0.970  0.020  1.090
 EOV  C1    O1    double  1.224  0.020  1.224
 EOV  CB1   CG    single  1.521  0.020  1.521
 EOV  CB1   HB3   single  0.970  0.020  1.090
 EOV  CB1   HB2   single  0.970  0.020  1.090
 EOV  CG    HG11  single  0.970  0.020  1.090
 EOV  CG    HG3   single  0.970  0.020  1.090
 EOV  CG    HG21  single  0.970  0.020  1.090
 EOV  N2    CA2   single  1.453  0.020  1.453
 EOV  N2    CN1   single  1.453  0.020  1.453
 EOV  CA2   C2    single  1.533  0.020  1.533
 EOV  CA2   HA2   single  0.970  0.020  1.090
 EOV  CA2   HA3   single  0.970  0.020  1.090
 EOV  C2    O2    double  1.224  0.020  1.224
 EOV  CN1   HN11  single  0.970  0.020  1.090
 EOV  CN1   HN21  single  0.970  0.020  1.090
 EOV  CN1   HN31  single  0.970  0.020  1.090
 EOV  N3    CN2   single  1.451  0.020  1.451
 EOV  N3    CA3   single  1.458  0.020  1.458
 EOV  CN2   HN12  single  0.970  0.020  1.090
 EOV  CN2   HN22  single  0.970  0.020  1.090
 EOV  CN2   HN32  single  0.970  0.020  1.090
 EOV  CA3   CB2   single  1.530  0.020  1.530
 EOV  CA3   C3    single  1.538  0.020  1.538
 EOV  CA3   HA4   single  0.970  0.020  1.090
 EOV  CB2   CG1   single  1.531  0.020  1.531
 EOV  CB2   HB21  single  0.970  0.020  1.090
 EOV  CB2   HB31  single  0.970  0.020  1.090
 EOV  CG1   CD11  single  1.525  0.020  1.525
 EOV  CG1   CD21  single  1.526  0.020  1.526
 EOV  CG1   HG    single  0.970  0.020  1.090
 EOV  CD11  HD14  single  0.970  0.020  1.090
 EOV  CD11  HD15  single  0.970  0.020  1.090
 EOV  CD11  HD16  single  0.970  0.020  1.090
 EOV  CD21  HD21  single  0.970  0.020  1.090
 EOV  CD21  HD24  single  0.970  0.020  1.090
 EOV  CD21  HD25  single  0.970  0.020  1.090
 EOV  C3    O3    double  1.217  0.020  1.217
 EOV  N4    CA4   single  1.443  0.020  1.443
 EOV  N4    H1    single  0.860  0.020  1.020
 EOV  CA4   C4    single  1.535  0.020  1.535
 EOV  CA4   CB3   single  1.552  0.020  1.552
 EOV  CA4   HA5   single  0.970  0.020  1.090
 EOV  C4    O4    double  1.226  0.020  1.226
 EOV  CB3   CG11  single  1.525  0.020  1.525
 EOV  CB3   CG21  single  1.524  0.020  1.524
 EOV  CB3   HB1   single  0.970  0.020  1.090
 EOV  CG11  HG12  single  0.970  0.020  1.090
 EOV  CG11  HG13  single  0.970  0.020  1.090
 EOV  CG11  HG14  single  0.970  0.020  1.090
 EOV  CG21  HG22  single  0.970  0.020  1.090
 EOV  CG21  HG23  single  0.970  0.020  1.090
 EOV  CG21  HG24  single  0.970  0.020  1.090
 EOV  N5    CN3   single  1.451  0.020  1.451
 EOV  N5    CA5   single  1.470  0.020  1.470
 EOV  CN3   HN13  single  0.970  0.020  1.090
 EOV  CN3   HN23  single  0.970  0.020  1.090
 EOV  CN3   HN33  single  0.970  0.020  1.090
 EOV  CA5   CB4   single  1.521  0.020  1.521
 EOV  CA5   C5    single  1.539  0.020  1.539
 EOV  CA5   HA6   single  0.970  0.020  1.090
 EOV  CB4   CG3   single  1.533  0.020  1.533
 EOV  CB4   HB22  single  0.970  0.020  1.090
 EOV  CB4   HB32  single  0.970  0.020  1.090
 EOV  CG3   CD12  single  1.526  0.020  1.526
 EOV  CG3   CD22  single  1.526  0.020  1.526
 EOV  CG3   HG4   single  0.970  0.020  1.090
 EOV  CD12  HD17  single  0.970  0.020  1.090
 EOV  CD12  HD18  single  0.970  0.020  1.090
 EOV  CD12  HD19  single  0.970  0.020  1.090
 EOV  CD22  HD26  single  0.970  0.020  1.090
 EOV  CD22  HD27  single  0.970  0.020  1.090
 EOV  CD22  HD28  single  0.970  0.020  1.090
 EOV  C5    O5    double  1.223  0.020  1.223
 EOV  N6    CA6   single  1.442  0.020  1.442
 EOV  N6    H2    single  0.860  0.020  1.020
 EOV  CA6   C6    single  1.536  0.020  1.536
 EOV  CA6   CB5   single  1.530  0.020  1.530
 EOV  CA6   HA7   single  0.970  0.020  1.090
 EOV  C6    O6    double  1.218  0.020  1.218
 EOV  CB5   HB11  single  0.970  0.020  1.090
 EOV  CB5   HB23  single  0.970  0.020  1.090
 EOV  CB5   HB33  single  0.970  0.020  1.090
 EOV  N7    CA7   single  1.448  0.020  1.448
 EOV  N7    H3    single  0.890  0.020  1.040
 EOV  CA7   CB6   single  1.532  0.020  1.532
 EOV  CA7   C7    single  1.549  0.020  1.549
 EOV  CA7   HA8   single  0.970  0.020  1.090
 EOV  CB6   HB12  single  0.970  0.020  1.090
 EOV  CB6   HB24  single  0.970  0.020  1.090
 EOV  CB6   HB34  single  0.970  0.020  1.090
 EOV  C7    O7    double  1.213  0.020  1.213
 EOV  N8    CN4   single  1.451  0.020  1.451
 EOV  N8    CA8   single  1.457  0.020  1.457
 EOV  CN4   HN14  single  0.970  0.020  1.090
 EOV  CN4   HN24  single  0.970  0.020  1.090
 EOV  CN4   HN34  single  0.970  0.020  1.090
 EOV  CA8   CB7   single  1.539  0.020  1.539
 EOV  CA8   C8    single  1.537  0.020  1.537
 EOV  CA8   HA9   single  0.970  0.020  1.090
 EOV  CB7   CG4   single  1.531  0.020  1.531
 EOV  CB7   HB25  single  0.970  0.020  1.090
 EOV  CB7   HB35  single  0.970  0.020  1.090
 EOV  CG4   CD13  single  1.525  0.020  1.525
 EOV  CG4   CD23  single  1.527  0.020  1.527
 EOV  CG4   HG5   single  0.970  0.020  1.090
 EOV  CD13  HD1A  single  0.970  0.020  1.090
 EOV  CD13  HD1B  single  0.970  0.020  1.090
 EOV  CD13  HD1C  single  0.970  0.020  1.090
 EOV  CD23  HD29  single  0.970  0.020  1.090
 EOV  CD23  HD2A  single  0.970  0.020  1.090
 EOV  CD23  HD2B  single  0.970  0.020  1.090
 EOV  C8    O8    double  1.219  0.020  1.219
 EOV  N9    CN5   single  1.454  0.020  1.454
 EOV  N9    CA9   single  1.450  0.020  1.450
 EOV  CN5   HN15  single  0.970  0.020  1.090
 EOV  CN5   HN25  single  0.970  0.020  1.090
 EOV  CN5   HN35  single  0.970  0.020  1.090
 EOV  CA9   CB8   single  1.537  0.020  1.537
 EOV  CA9   C9    single  1.543  0.020  1.543
 EOV  CA9   HAA   single  0.970  0.020  1.090
 EOV  CB8   CG5   single  1.530  0.020  1.530
 EOV  CB8   HB26  single  0.970  0.020  1.090
 EOV  CB8   HB36  single  0.970  0.020  1.090
 EOV  CG5   CD14  single  1.526  0.020  1.526
 EOV  CG5   CD24  single  1.526  0.020  1.526
 EOV  CG5   HG6   single  0.970  0.020  1.090
 EOV  CD14  HD1D  single  0.970  0.020  1.090
 EOV  CD14  HD1E  single  0.970  0.020  1.090
 EOV  CD14  HD1F  single  0.970  0.020  1.090
 EOV  CD24  HD2C  single  0.970  0.020  1.090
 EOV  CD24  HD2D  single  0.970  0.020  1.090
 EOV  CD24  HD2E  single  0.970  0.020  1.090
 EOV  C9    O9    double  1.217  0.020  1.217
 EOV  NA    CN6   single  1.454  0.020  1.454
 EOV  NA    CAA   single  1.459  0.020  1.459
 EOV  CN6   HN16  single  0.970  0.020  1.090
 EOV  CN6   HN26  single  0.970  0.020  1.090
 EOV  CN6   HN36  single  0.970  0.020  1.090
 EOV  CAA   CB9   single  1.545  0.020  1.545
 EOV  CAA   CC    single  1.539  0.020  1.539
 EOV  CAA   HAB   single  0.970  0.020  1.090
 EOV  CB9   CG12  single  1.529  0.020  1.529
 EOV  CB9   CG22  single  1.526  0.020  1.526
 EOV  CB9   HB4   single  0.970  0.020  1.090
 EOV  CG12  HG15  single  0.970  0.020  1.090
 EOV  CG12  HG16  single  0.970  0.020  1.090
 EOV  CG12  HG17  single  0.970  0.020  1.090
 EOV  CG22  HG25  single  0.970  0.020  1.090
 EOV  CG22  HG26  single  0.970  0.020  1.090
 EOV  CG22  HG27  single  0.970  0.020  1.090
 EOV  CC    OA    double  1.225  0.020  1.225
 EOV  N     CC    single  1.351  0.020  1.351
 EOV  C     N1    single  1.343  0.020  1.343
 EOV  C1    N2    single  1.349  0.020  1.349
 EOV  C2    N3    single  1.356  0.020  1.356
 EOV  C3    N4    single  1.351  0.020  1.351
 EOV  C4    N5    single  1.350  0.020  1.350
 EOV  C5    N6    single  1.338  0.020  1.338
 EOV  C6    N7    single  1.346  0.020  1.346
 EOV  C7    N8    single  1.359  0.020  1.359
 EOV  C8    N9    single  1.355  0.020  1.355
 EOV  C9    NA    single  1.358  0.020  1.358

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
 EOV  CC    N     CA    122.19  3.000
 EOV  CC    N     CN    121.80  3.000
 EOV  CA    N     CN    113.08  3.000
 EOV  HN3   CN    HN2   106.27  3.000
 EOV  HN3   CN    HN1   108.03  3.000
 EOV  HN2   CN    HN1   109.26  3.000
 EOV  HN3   CN    N     108.85  3.000
 EOV  HN2   CN    N     112.18  3.000
 EOV  HN1   CN    N     112.01  3.000
 EOV  HA    CA    CB    109.00  3.000
 EOV  HA    CA    C     110.00  3.000
 EOV  CB    CA    C     110.50  1.500
 EOV  HA    CA    N     110.00  3.000
 EOV  CB    CA    N     110.40  1.500
 EOV  C     CA    N     111.00  2.800
 EOV  N1    C     O     124.58  3.000
 EOV  N1    C     CA    113.47  3.000
 EOV  O     C     CA    120.80  1.700
 EOV  HB    CB    CG2   106.35  3.000
 EOV  HB    CB    OG1   105.78  3.000
 EOV  CG2   CB    OG1   113.44  3.000
 EOV  HB    CB    CA    104.02  3.000
 EOV  CG2   CB    CA    113.04  3.000
 EOV  OG1   CB    CA    113.21  3.000
 EOV  HG1   OG1   CB    105.40  3.000
 EOV  HG2   CG2   CD2   107.43  3.000
 EOV  HG2   CG2   CD1   108.63  3.000
 EOV  CD2   CG2   CD1   110.72  3.000
 EOV  HG2   CG2   CB    108.85  3.000
 EOV  CD2   CG2   CB    109.23  3.000
 EOV  CD1   CG2   CB    111.86  3.000
 EOV  HD13  CD1   HD12  106.39  3.000
 EOV  HD13  CD1   HD11  107.51  3.000
 EOV  HD12  CD1   HD11  107.82  3.000
 EOV  HD13  CD1   CG2   110.93  3.000
 EOV  HD12  CD1   CG2   112.90  3.000
 EOV  HD11  CD1   CG2   111.02  3.000
 EOV  HD23  CD2   HD22  106.57  3.000
 EOV  HD23  CD2   CE    109.71  3.000
 EOV  HD22  CD2   CE    109.10  3.000
 EOV  HD23  CD2   CG2   108.33  3.000
 EOV  HD22  CD2   CG2   109.32  3.000
 EOV  CE    CD2   CG2   113.57  3.000
 EOV  HE    CE    CZ    118.46  3.000
 EOV  HE    CE    CD2   117.31  3.000
 EOV  CZ    CE    CD2   124.23  3.000
 EOV  HZ    CZ    CH    116.19  3.000
 EOV  HZ    CZ    CE    118.66  3.000
 EOV  CH    CZ    CE    125.15  3.000
 EOV  HH3   CH    HH2   107.97  3.000
 EOV  HH3   CH    HH1   106.40  3.000
 EOV  HH2   CH    HH1   108.00  3.000
 EOV  HH3   CH    CZ    111.13  3.000
 EOV  HH2   CH    CZ    111.81  3.000
 EOV  HH1   CH    CZ    111.30  3.000
 EOV  H     N1    CA1   116.31  3.000
 EOV  H     N1    C     119.00  3.000
 EOV  CA1   N1    C     124.67  3.000
 EOV  HA1   CA1   CB1   109.75  3.000
 EOV  HA1   CA1   C1    111.20  3.000
 EOV  CB1   CA1   C1    110.32  3.000
 EOV  HA1   CA1   N1    106.82  3.000
 EOV  CB1   CA1   N1    112.28  3.000
 EOV  C1    CA1   N1    106.40  3.000
 EOV  N2    C1    O1    123.16  3.000
 EOV  N2    C1    CA1   118.09  3.000
 EOV  O1    C1    CA1   118.75  3.000
 EOV  HB2   CB1   HB3   106.25  3.000
 EOV  HB2   CB1   CG    109.40  3.000
 EOV  HB3   CB1   CG    110.18  3.000
 EOV  HB2   CB1   CA1   108.55  3.000
 EOV  HB3   CB1   CA1   109.03  3.000
 EOV  CG    CB1   CA1   113.19  3.000
 EOV  HG21  CG    HG3   107.52  3.000
 EOV  HG21  CG    HG11  107.88  3.000
 EOV  HG3   CG    HG11  107.80  3.000
 EOV  HG21  CG    CB1   110.37  3.000
 EOV  HG3   CG    CB1   111.71  3.000
 EOV  HG11  CG    CB1   111.39  3.000
 EOV  CN1   N2    CA2   116.50  3.000
 EOV  CN1   N2    C1    122.81  3.000
 EOV  CA2   N2    C1    120.25  3.000
 EOV  HA3   CA2   HA2   107.41  3.000
 EOV  HA3   CA2   C2    114.69  3.000
 EOV  HA2   CA2   C2    107.33  3.000
 EOV  HA3   CA2   N2    109.99  3.000
 EOV  HA2   CA2   N2    109.48  3.000
 EOV  C2    CA2   N2    107.83  3.000
 EOV  N3    C2    O2    121.48  3.000
 EOV  N3    C2    CA2   119.94  3.000
 EOV  O2    C2    CA2   118.42  3.000
 EOV  HN31  CN1   HN21  108.59  3.000
 EOV  HN31  CN1   HN11  109.16  3.000
 EOV  HN21  CN1   HN11  106.73  3.000
 EOV  HN31  CN1   N2    112.88  3.000
 EOV  HN21  CN1   N2    108.48  3.000
 EOV  HN11  CN1   N2    110.79  3.000
 EOV  CA3   N3    CN2   117.46  3.000
 EOV  CA3   N3    C2    115.10  3.000
 EOV  CN2   N3    C2    123.71  3.000
 EOV  HN32  CN2   HN22  108.48  3.000
 EOV  HN32  CN2   HN12  106.19  3.000
 EOV  HN22  CN2   HN12  109.15  3.000
 EOV  HN32  CN2   N3    110.19  3.000
 EOV  HN22  CN2   N3    111.67  3.000
 EOV  HN12  CN2   N3    110.98  3.000
 EOV  HA4   CA3   C3    108.42  3.000
 EOV  HA4   CA3   CB2   108.48  3.000
 EOV  C3    CA3   CB2   111.31  3.000
 EOV  HA4   CA3   N3    107.35  3.000
 EOV  C3    CA3   N3    107.81  3.000
 EOV  CB2   CA3   N3    113.31  3.000
 EOV  HB31  CB2   HB21  104.48  3.000
 EOV  HB31  CB2   CG1   107.56  3.000
 EOV  HB21  CB2   CG1   111.17  3.000
 EOV  HB31  CB2   CA3   108.42  3.000
 EOV  HB21  CB2   CA3   109.81  3.000
 EOV  CG1   CB2   CA3   114.84  3.000
 EOV  HG    CG1   CD21  107.72  3.000
 EOV  HG    CG1   CD11  108.11  3.000
 EOV  CD21  CG1   CD11  110.62  3.000
 EOV  HG    CG1   CB2   109.15  3.000
 EOV  CD21  CG1   CB2   111.72  3.000
 EOV  CD11  CG1   CB2   109.43  3.000
 EOV  HD16  CD11  HD15  107.77  3.000
 EOV  HD16  CD11  HD14  107.50  3.000
 EOV  HD15  CD11  HD14  107.68  3.000
 EOV  HD16  CD11  CG1   111.44  3.000
 EOV  HD15  CD11  CG1   111.34  3.000
 EOV  HD14  CD11  CG1   110.93  3.000
 EOV  HD25  CD21  HD24  106.89  3.000
 EOV  HD25  CD21  HD21  107.30  3.000
 EOV  HD24  CD21  HD21  107.94  3.000
 EOV  HD25  CD21  CG1   110.89  3.000
 EOV  HD24  CD21  CG1   112.62  3.000
 EOV  HD21  CD21  CG1   110.96  3.000
 EOV  N4    C3    O3    120.63  3.000
 EOV  N4    C3    CA3   118.31  3.000
 EOV  O3    C3    CA3   121.06  3.000
 EOV  H1    N4    CA4   114.99  3.000
 EOV  H1    N4    C3    113.89  3.000
 EOV  CA4   N4    C3    130.33  3.000
 EOV  HA5   CA4   CB3   107.72  3.000
 EOV  HA5   CA4   C4    111.05  3.000
 EOV  CB3   CA4   C4    112.06  3.000
 EOV  HA5   CA4   N4    108.44  3.000
 EOV  CB3   CA4   N4    110.06  3.000
 EOV  C4    CA4   N4    107.46  3.000
 EOV  N5    C4    O4    121.80  3.000
 EOV  N5    C4    CA4   120.71  3.000
 EOV  O4    C4    CA4   117.48  3.000
 EOV  HB1   CB3   CG21  107.57  3.000
 EOV  HB1   CB3   CG11  107.36  3.000
 EOV  CG21  CB3   CG11  110.71  3.000
 EOV  HB1   CB3   CA4   104.10  3.000
 EOV  CG21  CB3   CA4   112.91  3.000
 EOV  CG11  CB3   CA4   113.64  3.000
 EOV  HG14  CG11  HG13  106.75  3.000
 EOV  HG14  CG11  HG12  108.02  3.000
 EOV  HG13  CG11  HG12  106.54  3.000
 EOV  HG14  CG11  CB3   112.38  3.000
 EOV  HG13  CG11  CB3   109.75  3.000
 EOV  HG12  CG11  CB3   113.05  3.000
 EOV  HG24  CG21  HG23  106.93  3.000
 EOV  HG24  CG21  HG22  108.17  3.000
 EOV  HG23  CG21  HG22  107.21  3.000
 EOV  HG24  CG21  CB3   112.21  3.000
 EOV  HG23  CG21  CB3   109.73  3.000
 EOV  HG22  CG21  CB3   112.33  3.000
 EOV  CA5   N5    CN3   116.30  3.000
 EOV  CA5   N5    C4    117.75  3.000
 EOV  CN3   N5    C4    125.85  3.000
 EOV  HN33  CN3   HN23  108.62  3.000
 EOV  HN33  CN3   HN13  107.34  3.000
 EOV  HN23  CN3   HN13  107.18  3.000
 EOV  HN33  CN3   N5    110.87  3.000
 EOV  HN23  CN3   N5    110.92  3.000
 EOV  HN13  CN3   N5    111.75  3.000
 EOV  HA6   CA5   C5    108.17  3.000
 EOV  HA6   CA5   CB4   108.36  3.000
 EOV  C5    CA5   CB4   112.53  3.000
 EOV  HA6   CA5   N5    106.25  3.000
 EOV  C5    CA5   N5    107.91  3.000
 EOV  CB4   CA5   N5    113.34  3.000
 EOV  HB32  CB4   HB22  106.75  3.000
 EOV  HB32  CB4   CG3   108.98  3.000
 EOV  HB22  CB4   CG3   108.49  3.000
 EOV  HB32  CB4   CA5   110.41  3.000
 EOV  HB22  CB4   CA5   108.85  3.000
 EOV  CG3   CB4   CA5   113.14  3.000
 EOV  HG4   CG3   CD22  107.73  3.000
 EOV  HG4   CG3   CD12  108.34  3.000
 EOV  CD22  CG3   CD12  110.08  3.000
 EOV  HG4   CG3   CB4   108.73  3.000
 EOV  CD22  CG3   CB4   109.57  3.000
 EOV  CD12  CG3   CB4   112.28  3.000
 EOV  HD19  CD12  HD18  107.61  3.000
 EOV  HD19  CD12  HD17  107.67  3.000
 EOV  HD18  CD12  HD17  106.96  3.000
 EOV  HD19  CD12  CG3   110.68  3.000
 EOV  HD18  CD12  CG3   112.95  3.000
 EOV  HD17  CD12  CG3   110.75  3.000
 EOV  HD28  CD22  HD27  107.60  3.000
 EOV  HD28  CD22  HD26  107.72  3.000
 EOV  HD27  CD22  HD26  107.81  3.000
 EOV  HD28  CD22  CG3   110.80  3.000
 EOV  HD27  CD22  CG3   111.22  3.000
 EOV  HD26  CD22  CG3   111.52  3.000
 EOV  N6    C5    O5    124.06  3.000
 EOV  N6    C5    CA5   113.22  3.000
 EOV  O5    C5    CA5   122.70  3.000
 EOV  H2    N6    CA6   115.41  3.000
 EOV  H2    N6    C5    119.15  3.000
 EOV  CA6   N6    C5    125.44  3.000
 EOV  HA7   CA6   CB5   108.85  3.000
 EOV  HA7   CA6   C6    108.34  3.000
 EOV  CB5   CA6   C6    111.30  3.000
 EOV  HA7   CA6   N6    109.76  3.000
 EOV  CB5   CA6   N6    112.45  3.000
 EOV  C6    CA6   N6    106.04  3.000
 EOV  N7    C6    O6    123.93  3.000
 EOV  N7    C6    CA6   115.38  3.000
 EOV  O6    C6    CA6   120.67  3.000
 EOV  HB33  CB5   HB23  106.92  3.000
 EOV  HB33  CB5   HB11  109.14  3.000
 EOV  HB23  CB5   HB11  108.03  3.000
 EOV  HB33  CB5   CA6   110.03  3.000
 EOV  HB23  CB5   CA6   111.54  3.000
 EOV  HB11  CB5   CA6   111.07  3.000
 EOV  H3    N7    CA7   114.46  3.000
 EOV  H3    N7    C6    116.58  3.000
 EOV  CA7   N7    C6    123.03  3.000
 EOV  HA8   CA7   C7    109.56  3.000
 EOV  HA8   CA7   CB6   108.21  3.000
 EOV  C7    CA7   CB6   111.97  3.000
 EOV  HA8   CA7   N7    104.58  3.000
 EOV  C7    CA7   N7    108.58  3.000
 EOV  CB6   CA7   N7    113.63  3.000
 EOV  HB34  CB6   HB24  107.98  3.000
 EOV  HB34  CB6   HB12  108.84  3.000
 EOV  HB24  CB6   HB12  107.17  3.000
 EOV  HB34  CB6   CA7   112.13  3.000
 EOV  HB24  CB6   CA7   110.69  3.000
 EOV  HB12  CB6   CA7   109.88  3.000
 EOV  N8    C7    O7    123.24  3.000
 EOV  N8    C7    CA7   117.93  3.000
 EOV  O7    C7    CA7   118.82  3.000
 EOV  CA8   N8    CN4   113.05  3.000
 EOV  CA8   N8    C7    121.85  3.000
 EOV  CN4   N8    C7    123.50  3.000
 EOV  HN34  CN4   HN24  108.07  3.000
 EOV  HN34  CN4   HN14  108.45  3.000
 EOV  HN24  CN4   HN14  106.60  3.000
 EOV  HN34  CN4   N8    112.41  3.000
 EOV  HN24  CN4   N8    109.11  3.000
 EOV  HN14  CN4   N8    111.97  3.000
 EOV  HA9   CA8   C8    108.85  3.000
 EOV  HA9   CA8   CB7   105.65  3.000
 EOV  C8    CA8   CB7   110.16  3.000
 EOV  HA9   CA8   N8    104.41  3.000
 EOV  C8    CA8   N8    108.76  3.000
 EOV  CB7   CA8   N8    118.48  3.000
 EOV  HB35  CB7   HB25  105.98  3.000
 EOV  HB35  CB7   CG4   107.50  3.000
 EOV  HB25  CB7   CG4   110.39  3.000
 EOV  HB35  CB7   CA8   106.54  3.000
 EOV  HB25  CB7   CA8   110.63  3.000
 EOV  CG4   CB7   CA8   115.26  3.000
 EOV  HG5   CG4   CD23  107.94  3.000
 EOV  HG5   CG4   CD13  108.09  3.000
 EOV  CD23  CG4   CD13  109.97  3.000
 EOV  HG5   CG4   CB7   107.87  3.000
 EOV  CD23  CG4   CB7   108.97  3.000
 EOV  CD13  CG4   CB7   113.82  3.000
 EOV  HD1C  CD13  HD1B  107.70  3.000
 EOV  HD1C  CD13  HD1A  107.81  3.000
 EOV  HD1B  CD13  HD1A  107.57  3.000
 EOV  HD1C  CD13  CG4   110.77  3.000
 EOV  HD1B  CD13  CG4   112.42  3.000
 EOV  HD1A  CD13  CG4   110.39  3.000
 EOV  HD2B  CD23  HD2A  107.52  3.000
 EOV  HD2B  CD23  HD29  107.63  3.000
 EOV  HD2A  CD23  HD29  107.75  3.000
 EOV  HD2B  CD23  CG4   110.68  3.000
 EOV  HD2A  CD23  CG4   111.29  3.000
 EOV  HD29  CD23  CG4   111.78  3.000
 EOV  N9    C8    O8    123.04  3.000
 EOV  N9    C8    CA8   116.94  3.000
 EOV  O8    C8    CA8   120.03  3.000
 EOV  CA9   N9    CN5   118.18  3.000
 EOV  CA9   N9    C8    119.01  3.000
 EOV  CN5   N9    C8    122.73  3.000
 EOV  HN35  CN5   HN25  107.74  3.000
 EOV  HN35  CN5   HN15  108.74  3.000
 EOV  HN25  CN5   HN15  105.88  3.000
 EOV  HN35  CN5   N9    112.10  3.000
 EOV  HN25  CN5   N9    109.91  3.000
 EOV  HN15  CN5   N9    112.19  3.000
 EOV  HAA   CA9   C9    109.16  3.000
 EOV  HAA   CA9   CB8   108.46  3.000
 EOV  C9    CA9   CB8   111.49  3.000
 EOV  HAA   CA9   N9    106.16  3.000
 EOV  C9    CA9   N9    109.41  3.000
 EOV  CB8   CA9   N9    111.99  3.000
 EOV  HB36  CB8   HB26  105.50  3.000
 EOV  HB36  CB8   CG5   107.93  3.000
 EOV  HB26  CB8   CG5   109.31  3.000
 EOV  HB36  CB8   CA9   108.65  3.000
 EOV  HB26  CB8   CA9   110.15  3.000
 EOV  CG5   CB8   CA9   114.86  3.000
 EOV  HG6   CG5   CD24  108.37  3.000
 EOV  HG6   CG5   CD14  107.63  3.000
 EOV  CD24  CG5   CD14  110.37  3.000
 EOV  HG6   CG5   CB8   109.04  3.000
 EOV  CD24  CG5   CB8   112.14  3.000
 EOV  CD14  CG5   CB8   109.18  3.000
 EOV  HD1F  CD14  HD1E  107.62  3.000
 EOV  HD1F  CD14  HD1D  107.74  3.000
 EOV  HD1E  CD14  HD1D  107.57  3.000
 EOV  HD1F  CD14  CG5   111.65  3.000
 EOV  HD1E  CD14  CG5   111.12  3.000
 EOV  HD1D  CD14  CG5   110.95  3.000
 EOV  HD2E  CD24  HD2D  107.88  3.000
 EOV  HD2E  CD24  HD2C  107.21  3.000
 EOV  HD2D  CD24  HD2C  107.57  3.000
 EOV  HD2E  CD24  CG5   112.55  3.000
 EOV  HD2D  CD24  CG5   110.72  3.000
 EOV  HD2C  CD24  CG5   110.71  3.000
 EOV  NA    C9    O9    123.52  3.000
 EOV  NA    C9    CA9   116.93  3.000
 EOV  O9    C9    CA9   119.40  3.000
 EOV  CAA   NA    CN6   112.10  3.000
 EOV  CAA   NA    C9    123.96  3.000
 EOV  CN6   NA    C9    123.50  3.000
 EOV  HN36  CN6   HN26  108.15  3.000
 EOV  HN36  CN6   HN16  106.52  3.000
 EOV  HN26  CN6   HN16  108.63  3.000
 EOV  HN36  CN6   NA    109.52  3.000
 EOV  HN26  CN6   NA    111.54  3.000
 EOV  HN16  CN6   NA    112.28  3.000
 EOV  HAB   CAA   CC    109.91  3.000
 EOV  HAB   CAA   CB9   105.67  3.000
 EOV  CC    CAA   CB9   111.96  3.000
 EOV  HAB   CAA   NA    103.53  3.000
 EOV  CC    CAA   NA    109.04  3.000
 EOV  CB9   CAA   NA    116.23  3.000
 EOV  HB4   CB9   CG22  109.16  3.000
 EOV  HB4   CB9   CG12  107.64  3.000
 EOV  CG22  CB9   CG12  108.99  3.000
 EOV  HB4   CB9   CAA   109.02  3.000
 EOV  CG22  CB9   CAA   110.48  3.000
 EOV  CG12  CB9   CAA   111.48  3.000
 EOV  HG17  CG12  HG16  107.13  3.000
 EOV  HG17  CG12  HG15  108.12  3.000
 EOV  HG16  CG12  HG15  107.03  3.000
 EOV  HG17  CG12  CB9   113.00  3.000
 EOV  HG16  CG12  CB9   109.29  3.000
 EOV  HG15  CG12  CB9   111.99  3.000
 EOV  HG27  CG22  HG26  107.51  3.000
 EOV  HG27  CG22  HG25  107.68  3.000
 EOV  HG26  CG22  HG25  107.03  3.000
 EOV  HG27  CG22  CB9   111.01  3.000
 EOV  HG26  CG22  CB9   110.07  3.000
 EOV  HG25  CG22  CB9   113.30  3.000
 EOV  OA    CC    CAA   117.79  3.000
 EOV  OA    CC    N     123.53  3.000
 EOV  CAA   CC    N     118.65  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
 EOV  CONST_01  CAA   CC    N    CA    180.00   0.0  0
 EOV  CONST_02  CA1   N1    C    CA    180.00   0.0  0
 EOV  CONST_05  CA4   N4    C3   CA3     0.00   0.0  0
 EOV  CONST_06  CA5   N5    C4   CA4   180.00   0.0  0
 EOV  CONST_07  CA6   N6    C5   CA5   180.00   0.0  0
 EOV  CONST_10  CA9   N9    C8   CA8   180.00   0.0  0
 EOV  CONST_12  CAA   CC    N    CN      0.00   0.0  0
 EOV  CONST_13  OA    CC    N    CA      0.00   0.0  0
 EOV  CONST_14  CA1   N1    C    O       0.00   0.0  0
 EOV  CONST_15  CN1   N2    C1   CA1     0.00   0.0  0
 EOV  CONST_17  CN2   N3    C2   CA2     0.00   0.0  0
 EOV  CONST_19  CA4   N4    C3   O3    180.00   0.0  0
 EOV  CONST_20  CN3   N5    C4   CA4     0.00   0.0  0
 EOV  CONST_21  CA5   N5    C4   O4      0.00   0.0  0
 EOV  CONST_22  CA6   N6    C5   O5      0.00   0.0  0
 EOV  CONST_24  CN4   N8    C7   CA7     0.00   0.0  0
 EOV  CONST_26  CN5   N9    C8   CA8     0.00   0.0  0
 EOV  CONST_27  CA9   N9    C8   O8      0.00   0.0  0
 EOV  CONST_29  CAA   NA    C9   O9      0.00   0.0  0
 EOV  CONST_30  H     N1    C    CA      0.00   0.0  0
 EOV  CONST_31  H1    N4    C3   CA3   180.00   0.0  0
 EOV  CONST_32  H2    N6    C5   CA5     0.00   0.0  0
 EOV  CONST_33  H3    N7    C6   CA6     0.00   0.0  0
 EOV  CONST_34  OA    CC    N    CN    180.00   0.0  0
 EOV  CONST_35  CN1   N2    C1   O1    180.00   0.0  0
 EOV  CONST_36  CN2   N3    C2   O2    180.00   0.0  0
 EOV  CONST_37  CN3   N5    C4   O4    180.00   0.0  0
 EOV  CONST_38  CN4   N8    C7   O7    180.00   0.0  0
 EOV  CONST_39  CN5   N9    C8   O8    180.00   0.0  0
 EOV  Var_01    C2    CA2   N2   C1    104.85  30.0  1
 EOV  Var_02    N3    C2    CA2  N2    -83.47  30.0  1
 EOV  Var_03    HN1   CN    N    CA     88.58  30.0  3
 EOV  Var_04    HN11  CN1   N2   C1     35.88  30.0  3
 EOV  Var_05    HN12  CN2   N3   C2    -24.80  30.0  3
 EOV  Var_06    HN13  CN3   N5   C4      1.23  30.0  3
 EOV  Var_07    HN14  CN4   N8   C7     26.12  30.0  3
 EOV  Var_08    HN15  CN5   N9   C8     50.92  30.0  3
 EOV  Var_09    HN16  CN6   NA   C9     -6.42  30.0  3
 EOV  Var_10    CD11  CG1   CB2  CA3   170.33  30.0  3
 EOV  Var_11    CD12  CG3   CB4  CA5    68.33  30.0  3
 EOV  Var_12    CD13  CG4   CB7  CA8    65.91  30.0  3
 EOV  Var_13    CD14  CG5   CB8  CA9   177.01  30.0  3
 EOV  Var_14    HG11  CG    CB1  CA1   -57.75  30.0  3
 EOV  Var_15    HG12  CG11  CB3  CA4    67.32  30.0  3
 EOV  Var_16    HG22  CG21  CB3  CA4    57.14  30.0  3
 EOV  Var_17    HG15  CG12  CB9  CAA    64.86  30.0  3
 EOV  Var_18    HG25  CG22  CB9  CAA    64.47  30.0  3
 EOV  Var_19    CH    CZ    CE   CD2  -179.17   0.0  2
 EOV  Var_20    CZ    CE    CD2  CG2   112.48  30.0  3
 EOV  Var_21    HH1   CH    CZ   CE   -120.76  30.0  3
 EOV  Var_22    HD14  CD11  CG1  CB2    61.00  30.0  3
 EOV  Var_23    HD21  CD21  CG1  CB2   -59.98  30.0  3
 EOV  Var_24    HD17  CD12  CG3  CB4  -179.70  30.0  3
 EOV  Var_25    HD26  CD22  CG3  CB4    58.90  30.0  3
 EOV  Var_26    HD1A  CD13  CG4  CB7   177.20  30.0  3
 EOV  Var_27    HD29  CD23  CG4  CB7    57.81  30.0  3
 EOV  Var_28    HD1D  CD14  CG5  CB8    63.64  30.0  3
 EOV  Var_29    HD2C  CD24  CG5  CB8  -174.56  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
 EOV  chir_01  CA   N    C    CB   positiv
 EOV  chir_02  CB   OG1  CA   CG2  negativ
 EOV  chir_03  CG2  CB   CD1  CD2  positiv
 EOV  chir_04  CA1  N1   C1   CB1  positiv
 EOV  chir_05  CA3  N3   CB2  C3   negativ
 EOV  chir_06  CA4  N4   C4   CB3  positiv
 EOV  chir_07  CA5  N5   C5   CB4  positiv
 EOV  chir_08  CA6  N6   C6   CB5  positiv
 EOV  chir_09  CA7  N7   CB6  C7   positiv
 EOV  chir_10  CA8  N8   C8   CB7  positiv
 EOV  chir_11  CA9  N9   C9   CB8  positiv
 EOV  chir_12  CAA  NA   CB9  CC   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
 EOV  plan-1   CA   0.020
 EOV  plan-1   C    0.020
 EOV  plan-1   O    0.020
 EOV  plan-1   N1   0.020
 EOV  plan-1   CA1  0.020
 EOV  plan-1   H    0.020
 EOV  plan-2   CA9  0.020
 EOV  plan-2   C9   0.020
 EOV  plan-2   O9   0.020
 EOV  plan-2   NA   0.020
 EOV  plan-2   CN6  0.020
 EOV  plan-2   CAA  0.020
 EOV  plan-3   N    0.020
 EOV  plan-3   CN   0.020
 EOV  plan-3   CA   0.020
 EOV  plan-3   CAA  0.020
 EOV  plan-3   CC   0.020
 EOV  plan-3   OA   0.020
 EOV  plan-4   CA1  0.020
 EOV  plan-4   C1   0.020
 EOV  plan-4   O1   0.020
 EOV  plan-4   N2   0.020
 EOV  plan-4   CA2  0.020
 EOV  plan-4   CN1  0.020
 EOV  plan-5   CD2  0.020
 EOV  plan-5   CE   0.020
 EOV  plan-5   CZ   0.020
 EOV  plan-5   CH   0.020
 EOV  plan-5   HE   0.020
 EOV  plan-5   HZ   0.020
 EOV  plan-6   CA2  0.020
 EOV  plan-6   C2   0.020
 EOV  plan-6   O2   0.020
 EOV  plan-6   N3   0.020
 EOV  plan-6   CN2  0.020
 EOV  plan-6   CA3  0.020
 EOV  plan-7   CA3  0.020
 EOV  plan-7   C3   0.020
 EOV  plan-7   O3   0.020
 EOV  plan-7   N4   0.020
 EOV  plan-7   CA4  0.020
 EOV  plan-7   H1   0.020
 EOV  plan-8   CA4  0.020
 EOV  plan-8   C4   0.020
 EOV  plan-8   O4   0.020
 EOV  plan-8   N5   0.020
 EOV  plan-8   CN3  0.020
 EOV  plan-8   CA5  0.020
 EOV  plan-9   CA5  0.020
 EOV  plan-9   C5   0.020
 EOV  plan-9   O5   0.020
 EOV  plan-9   N6   0.020
 EOV  plan-9   CA6  0.020
 EOV  plan-9   H2   0.020
 EOV  plan-10  CA6  0.020
 EOV  plan-10  C6   0.020
 EOV  plan-10  O6   0.020
 EOV  plan-10  N7   0.020
 EOV  plan-10  CA7  0.020
 EOV  plan-10  H3   0.020
 EOV  plan-11  CA7  0.020
 EOV  plan-11  C7   0.020
 EOV  plan-11  O7   0.020
 EOV  plan-11  N8   0.020
 EOV  plan-11  CN4  0.020
 EOV  plan-11  CA8  0.020
 EOV  plan-12  CA8  0.020
 EOV  plan-12  C8   0.020
 EOV  plan-12  O8   0.020
 EOV  plan-12  N9   0.020
 EOV  plan-12  CN5  0.020
 EOV  plan-12  CA9  0.020

