# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:48:18 2019
#
#   Inital geometry file: a 447 line input string
#   Ligand name: N~2~-{8-oxo-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl}-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-argininamide
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23)C(N)=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
A67        A67 'N~2~-{8-oxo-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl}-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-argininamide' ligand 189 92 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_A67
#
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
A67         N1     N   N      0  -0.250   19.2821   -1.7218    0.6901
A67         C2     C   CR16   0   0.013   20.3707   -2.4218    0.2704
A67         N3     N   N      0  -0.189   20.9564   -2.4584   -0.9470
A67         C4     C   CR56   0   0.047   20.3261   -1.6519   -1.8511
A67         C5     C   CR56   0  -0.196   19.1435   -0.8408   -1.5458
A67         C6     C   CR6    0   0.208   18.6441   -0.9001   -0.2010
A67         N6     N   N      0  -0.221   17.5926   -0.0631    0.2192
A67         N7     N   N      0  -0.116   18.7675   -0.1258   -2.6928
A67         C8     C   CR15   0  -0.048   19.6526   -0.4722   -3.6392
A67         N9     N   NR15   0  -0.227   20.6230   -1.3929   -3.1939
A67         CBV    C   CH2    0  -0.042   16.3482    1.1353    2.0242
A67         CBW    C   CH2    0  -0.032   15.4379    1.1152   -0.2118
A67         CBX    C   CH2    0  -0.070   17.3178   -0.0085    1.6504
A67         CBY    C   CH2    0  -0.072   16.3920   -0.0406   -0.6013
A67         NDM    N   N      0  -0.327   15.1598    1.1867    1.2007
A67         OAO    O   O      0  -0.371    5.2672   -0.9164   -0.3171
A67         OAP    O   O      0  -0.365   13.8000    0.7549    2.9857
A67         CAX    C   CH2    0  -0.157    8.9449    0.4744    1.5415
A67         CAY    C   CH2    0  -0.158   10.2185    0.6352    0.7389
A67         CAZ    C   CH2    0  -0.156    7.7358    0.4085    0.6334
A67         CBA    C   CH2    0  -0.154   11.4268    0.7015    1.6474
A67         CBN    C   CH2    0  -0.174    6.4649    0.2311    1.4385
A67         CBO    C   CH2    0  -0.174   12.7010    0.8397    0.8406
A67         CCW    C   C      0   0.306    5.2854    0.0188    0.5079
A67         CCX    C   C      0   0.299   13.9125    0.8987    1.7515
A67         NCI    N   NH1    0  -0.371    4.2330    0.9148    0.5896
A67         CDH    C   CH1    0   0.015    3.0196    0.7495   -0.1635
A67         CBQ    C   CH2    0  -0.169    2.6037    2.0020   -0.9543
A67         CBC    C   CH2    0  -0.169    3.5974    2.3283   -2.0461
A67         CBI    C   CH2    0  -0.067    3.0768    3.4990   -2.8819
A67         NCD    N   NH1    0  -0.277    4.0259    3.9446   -3.8866
A67         CCQ    C   C      0   0.149    3.4454    4.6342   -5.0175
A67         NAB    N   NH2    0  -0.369    2.5584    5.7117   -4.7009
A67         NAH    N   N      0  -0.340    3.7511    4.2350   -6.2273
A67         CCY    C   C      0   0.279    1.8276    0.4256    0.7779
A67         OAQ    O   O      0  -0.375    1.7213    0.9627    1.8981
A67         NCK    N   NH1    0  -0.348    0.9147   -0.5074    0.3246
A67         CDJ    C   CH1    0   0.009   -0.3140   -0.7727    1.0286
A67         CBS    C   CH2    0  -0.164   -0.6890   -2.2642    1.0437
A67         CBE    C   CH2    0  -0.168    0.3239   -3.0860    1.8096
A67         CBK    C   CH2    0  -0.054   -0.1772   -4.5277    1.9283
A67         NCF    N   NH1    0  -0.280    0.7431   -5.3626    2.6760
A67         CCS    C   C      0   0.153    0.4104   -6.7598    2.7924
A67         NAD    N   NH2    0  -0.372    1.4303   -7.5669    3.4036
A67         NAJ    N   N      0  -0.340   -0.7375   -7.2139    2.3523
A67         CDB    C   C      0   0.279   -1.5095   -0.0187    0.3856
A67         OAT    O   O      0  -0.376   -1.5171    0.2887   -0.8231
A67         NCM    N   NH1    0  -0.363   -2.5555    0.3077    1.2224
A67         CDL    C   CH1    0   0.017   -3.7650    0.9255    0.7451
A67         CBU    C   CH2    0  -0.168   -4.2262    2.1172    1.6013
A67         CBG    C   CH2    0  -0.169   -3.2321    3.2553    1.5494
A67         CBM    C   CH2    0  -0.050   -3.7817    4.4570    2.3225
A67         NCH    N   NH1    0  -0.284   -2.8609    5.5771    2.3037
A67         CCU    C   C      0   0.173   -3.2064    6.7356    3.0789
A67         NAF    N   NH2    0  -0.377   -2.1544    7.7009    3.2201
A67         NAL    N   N      0  -0.373   -4.4034    6.8596    3.6043
A67         CDC    C   C      0   0.282   -4.9336   -0.0974    0.7594
A67         OAU    O   O      0  -0.372   -5.1146   -0.8519    1.7354
A67         NCN    N   NH1    0  -0.365   -5.7478   -0.1369   -0.3507
A67         CDK    C   CH1    0   0.019   -6.8940   -1.0027   -0.4393
A67         CBT    C   CH2    0  -0.167   -6.9879   -1.7750   -1.7653
A67         CBF    C   CH2    0  -0.170   -5.8369   -2.7394   -1.9391
A67         CBL    C   CH2    0  -0.066   -6.0736   -3.5999   -3.1817
A67         NCG    N   NH1    0  -0.274   -5.0168   -4.5703   -3.4061
A67         CCT    C   C      0   0.148   -4.9400   -5.0786   -4.7597
A67         NAE    N   NH2    0  -0.367   -6.1457   -5.6541   -5.2726
A67         NAK    N   N      0  -0.338   -3.8117   -4.9713   -5.4157
A67         CDA    C   C      0   0.283   -8.1998   -0.1668   -0.3392
A67         OAS    O   O      0  -0.377   -8.3932    0.8043   -1.0977
A67         NCL    N   NH1    0  -0.364   -9.1287   -0.5602    0.5953
A67         CDI    C   CH1    0   0.016  -10.3586    0.1581    0.8142
A67         CBR    C   CH2    0  -0.174  -10.3470    1.0589    2.0630
A67         CBD    C   CH2    0  -0.169   -9.4927    2.2865    1.8364
A67         CBJ    C   CH2    0  -0.052   -9.2908    3.0279    3.1594
A67         NCE    N   NH1    0  -0.284   -8.4155    4.1730    3.0075
A67         CCR    C   C      0   0.150   -8.1662    4.9714    4.1815
A67         NAC    N   NH2    0  -0.359   -7.4297    6.1801    3.9379
A67         NAI    N   N      0  -0.349   -8.6161    4.5895    5.3530
A67         CCZ    C   C      0   0.293  -11.5274   -0.8429    0.9982
A67         OAR    O   O      0  -0.390  -11.3786   -1.9094    1.6318
A67         N      N   NH1    0  -0.368  -12.7385   -0.4965    0.4484
A67         CA     C   CH1    0   0.012  -13.9002   -1.3475    0.5350
A67         CB     C   CH2    0  -0.162  -14.8953   -1.1235   -0.6109
A67         CG     C   CH2    0  -0.170  -14.3086   -1.5074   -1.9504
A67         CD     C   CH2    0  -0.054  -15.3912   -1.4044   -3.0278
A67         NE     N   NH1    0  -0.281  -14.8667   -1.6785   -4.3521
A67         CZ     C   C      0   0.151  -15.8096   -1.6783   -5.4421
A67         NH1    N   NH2    0  -0.372  -15.2590   -2.0894   -6.7045
A67         NH2    N   N      0  -0.337  -17.0593   -1.3357   -5.2478
A67         C      C   C      0   0.278  -14.6547   -1.1480    1.8764
A67         O      O   O      0  -0.376  -15.7984   -0.6528    1.9126
A67         NAM    N   NH2    0  -0.427  -14.0141   -1.5433    3.0165
A67         H2     H   HCR6   0   0.193   20.8400   -3.0632    1.0481
A67         H8     H   HCR5   0   0.204   19.6565   -0.0946   -4.6692
A67         HN9    H   HNR5   0   0.271   21.3648   -1.7836   -3.7116
A67        H1BV    H   HCH2   0   0.133   16.0618    1.0027    3.1058
A67        H2BV    H   HCH2   0   0.096   16.8825    2.1217    1.9110
A67        H1BW    H   HCH2   0   0.104   15.9144    2.0925   -0.5159
A67        H2BW    H   HCH2   0   0.098   14.4957    0.9853   -0.8101
A67        H1BX    H   HCH2   0   0.087   16.8939   -0.9868    2.0180
A67        H2BX    H   HCH2   0   0.117   18.2836    0.1837    2.1966
A67        H1BY    H   HCH2   0   0.136   16.6597    0.1107   -1.6813
A67        H2BY    H   HCH2   0   0.069   15.8362   -1.0190   -0.5077
A67        H1AX    H   HCH2   0   0.086    9.0058   -0.4612    2.1581
A67        H2AX    H   HCH2   0   0.081    8.8380    1.3345    2.2541
A67        H1AY    H   HCH2   0   0.081   10.3247   -0.2268    0.0283
A67        H2AY    H   HCH2   0   0.078   10.1577    1.5692    0.1201
A67        H1AZ    H   HCH2   0   0.085    7.6688    1.3478    0.0239
A67        H2AZ    H   HCH2   0   0.107    7.8409   -0.4488   -0.0844
A67        H1BA    H   HCH2   0   0.099   11.3344    1.5706    2.3508
A67        H2BA    H   HCH2   0   0.101   11.4852   -0.2225    2.2815
A67        H1BN    H   HCH2   0   0.117    6.5429   -0.6874    2.0803
A67        H2BN    H   HCH2   0   0.095    6.3189    1.1095    2.1188
A67        H1BO    H   HCH2   0   0.101   12.8071   -0.0393    0.1506
A67        H2BO    H   HCH2   0   0.105   12.6529    1.7710    0.2166
A67        HNCI    H   HNH1   0   0.238    4.2124    1.5869    1.3209
A67         HDH    H   HCH1   0   0.147    3.1821   -0.1022   -0.8942
A67        H1BQ    H   HCH2   0   0.101    1.5957    1.8018   -1.4068
A67        H2BQ    H   HCH2   0   0.098    2.4949    2.8748   -0.2584
A67        H1BC    H   HCH2   0   0.101    4.5898    2.5910   -1.5948
A67        H2BC    H   HCH2   0   0.095    3.7526    1.4294   -2.6996
A67        H1BI    H   HCH2   0   0.081    2.0873    3.2009   -3.3359
A67        H2BI    H   HCH2   0   0.084    2.8819    4.3728   -2.1954
A67        HNCD    H   HNH1   0   0.201    4.6249    3.1966   -4.1894
A67        H1AB    H   HNH2   0   0.189    2.6193    6.0512   -3.7663
A67        H2AB    H   HNH2   0   0.185    2.5731    6.4487   -5.3715
A67        H1AH    H   H      0   0.148    3.4128    4.8032   -6.9721
A67        HNCK    H   HNH1   0   0.239    0.9268   -0.7596   -0.6383
A67         HDJ    H   HCH1   0   0.144   -0.1771   -0.4183    2.0968
A67        H1BS    H   HCH2   0   0.101   -1.6965   -2.3629    1.5291
A67        H2BS    H   HCH2   0   0.101   -0.7810   -2.6484   -0.0061
A67        H1BE    H   HCH2   0   0.091    1.3129   -3.0634    1.2813
A67        H2BE    H   HCH2   0   0.096    0.4777   -2.6460    2.8298
A67        H1BK    H   HCH2   0   0.111   -1.1635   -4.5326    2.4743
A67        H2BK    H   HCH2   0   0.080   -0.3645   -4.9284    0.8892
A67        HNCF    H   HNH1   0   0.185    1.6897   -5.2333    2.3702
A67        H1AD    H   HNH2   0   0.186    2.1160   -7.0643    3.9240
A67        H2AD    H   HNH2   0   0.184    1.0641   -8.3359    3.9219
A67        H1AJ    H   H      0   0.146   -0.9263   -8.1714    2.5532
A67        HNCM    H   HNH1   0   0.243   -2.5673   -0.0320    2.1563
A67         HDL    H   HCH1   0   0.141   -3.5708    1.2896   -0.3101
A67        H1BU    H   HCH2   0   0.104   -5.2182    2.4601    1.2033
A67        H2BU    H   HCH2   0   0.107   -4.3853    1.7876    2.6618
A67        H1BG    H   HCH2   0   0.089   -2.2549    2.9284    1.9930
A67        H2BG    H   HCH2   0   0.097   -3.0377    3.5413    0.4822
A67        H1BM    H   HCH2   0   0.109   -4.7448    4.7964    1.8452
A67        H2BM    H   HCH2   0   0.080   -4.0237    4.1281    3.3752
A67        HNCH    H   HNH1   0   0.190   -1.9153    5.2840    2.4632
A67        H1AF    H   HNH2   0   0.189   -1.4115    7.6293    2.5606
A67        H2AF    H   HNH2   0   0.189   -2.4813    8.6373    3.3168
A67        H1AL    H   H      0   0.146   -4.5870    7.7353    4.0434
A67        HNCN    H   HNH1   0   0.244   -5.6176    0.5123   -1.0911
A67         HDK    H   HCH1   0   0.142   -6.8293   -1.7488    0.4109
A67        H1BT    H   HCH2   0   0.098   -7.9588   -2.3384   -1.7574
A67        H2BT    H   HCH2   0   0.106   -7.0245   -1.0532   -2.6238
A67        H1BF    H   HCH2   0   0.095   -4.8750   -2.1720   -2.0443
A67        H2BF    H   HCH2   0   0.100   -5.7450   -3.3930   -1.0319
A67        H1BL    H   HCH2   0   0.086   -7.0350   -4.1738   -3.0446
A67        H2BL    H   HCH2   0   0.077   -6.2145   -2.9148   -4.0679
A67        HNCG    H   HNH1   0   0.199   -4.1242   -4.2207   -3.1032
A67        H1AE    H   HNH2   0   0.190   -6.8287   -5.8872   -4.5853
A67        H2AE    H   HNH2   0   0.184   -5.9863   -6.4022   -5.9120
A67        H1AK    H   H      0   0.148   -3.7760   -5.4264   -6.3009
A67        HNCL    H   HNH1   0   0.250   -8.9275   -1.3025    1.2262
A67         HDI    H   HCH1   0   0.138  -10.5377    0.8109   -0.0951
A67        H1BR    H   HCH2   0   0.096  -11.4012    1.3697    2.2869
A67        H2BR    H   HCH2   0   0.106   -9.9732    0.4804    2.9485
A67        H1BD    H   HCH2   0   0.101   -8.4998    1.9908    1.4051
A67        H2BD    H   HCH2   0   0.082   -9.9898    2.9561    1.0858
A67        H1BJ    H   HCH2   0   0.075  -10.3029    3.3168    3.5681
A67        H2BJ    H   HCH2   0   0.112   -8.8144    2.3282    3.9042
A67        HNCE    H   HNH1   0   0.183   -8.6826    4.7406    2.2252
A67        H1AC    H   HNH2   0   0.194   -6.9219    6.1950    3.0780
A67        H2AC    H   HNH2   0   0.188   -6.8404    6.4318    4.7040
A67        H1AI    H   H      0   0.145   -8.3222    5.1474    6.1244
A67         HN     H   HNH1   0   0.239  -12.8471    0.3794   -0.0053
A67         HA     H   HCH1   0   0.127  -13.5451   -2.4244    0.5017
A67         H1B    H   HCH2   0   0.118  -15.8025   -1.7485   -0.3915
A67         H2B    H   HCH2   0   0.108  -15.2363   -0.0549   -0.6220
A67         H1G    H   HCH2   0   0.090  -13.4504   -0.8325   -2.2058
A67         H2G    H   HCH2   0   0.080  -13.9091   -2.5548   -1.9034
A67         H1D    H   HCH2   0   0.082  -16.2371   -2.1004   -2.7535
A67         H2D    H   HCH2   0   0.113  -15.8067   -0.3565   -3.0338
A67         HNE    H   HNH1   0   0.182  -14.2990   -2.5054   -4.3592
A67        H1H1    H   HNH2   0   0.185  -14.2653   -2.0459   -6.7685
A67        H2H1    H   HNH2   0   0.184  -15.6979   -1.6509   -7.4851
A67        H1H2    H   H      0   0.147  -17.6213   -1.2744   -6.0682
A67        H1AM    H   HNH2   0   0.246  -13.1164   -1.9625    2.9796
A67        H2AM    H   HNH2   0   0.228  -14.4696   -1.4539    3.8905
#
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
A67   N1      C2    aromatic      1.361 0.020     1.361
A67   N1      C6    aromatic      1.370 0.020     1.370
A67   C2      N3    aromatic      1.352 0.020     1.352
A67   N3      C4    aromatic      1.366 0.020     1.366
A67   C4      C5    aromatic      1.466 0.020     1.466
A67   C4      N9    aromatic      1.399 0.020     1.399
A67   C5      C6    aromatic      1.436 0.020     1.436
A67   C5      N7    aromatic      1.403 0.020     1.403
A67   C6      N6    single        1.408 0.020     1.408
A67   N6      CBX   single        1.458 0.020     1.458
A67   N6      CBY   single        1.454 0.020     1.454
A67   N7      C8    aromatic      1.341 0.020     1.341
A67   C8      N9    aromatic      1.410 0.020     1.410
A67   CBV     CBX   aromatic      1.545 0.020     1.545
A67   CBV     NDM   single        1.447 0.020     1.447
A67   CBW     CBY   single        1.549 0.020     1.549
A67   CBW     NDM   single        1.441 0.020     1.441
A67   C2      H2    single        0.930 0.020     1.080
A67   C8      H8    single        0.930 0.020     1.080
A67   N9      HN9   single        0.860 0.020     1.020
A67   CBV    H1BV   single        0.970 0.020     1.090
A67   CBV    H2BV   single        0.970 0.020     1.090
A67   CBW    H1BW   single        0.970 0.020     1.090
A67   CBW    H2BW   single        0.970 0.020     1.090
A67   CBX    H1BX   single        0.970 0.020     1.090
A67   CBX    H2BX   single        0.970 0.020     1.090
A67   CBY    H1BY   single        0.970 0.020     1.090
A67   CBY    H2BY   single        0.970 0.020     1.090
A67   OAO     CCW   double        1.247 0.020     1.247
A67   OAP     CCX   double        1.248 0.020     1.248
A67   CAX     CAY   single        1.514 0.020     1.514
A67   CAX     CAZ   single        1.514 0.020     1.514
A67   CAX    H1AX   single        0.970 0.020     1.090
A67   CAX    H2AX   single        0.970 0.020     1.090
A67   CAY     CBA   single        1.513 0.020     1.513
A67   CAY    H1AY   single        0.970 0.020     1.090
A67   CAY    H2AY   single        0.970 0.020     1.090
A67   CAZ     CBN   single        1.515 0.020     1.515
A67   CAZ    H1AZ   single        0.970 0.020     1.090
A67   CAZ    H2AZ   single        0.970 0.020     1.090
A67   CBA     CBO   single        1.514 0.020     1.514
A67   CBA    H1BA   single        0.970 0.020     1.090
A67   CBA    H2BA   single        0.970 0.020     1.090
A67   CBN     CCW   single        1.517 0.020     1.517
A67   CBN    H1BN   single        0.970 0.020     1.090
A67   CBN    H2BN   single        0.970 0.020     1.090
A67   CBO     CCX   single        1.517 0.020     1.517
A67   CBO    H1BO   single        0.970 0.020     1.090
A67   CBO    H2BO   single        0.970 0.020     1.090
A67   NCI     CDH   single        1.438 0.020     1.438
A67   NCI    HNCI   single        0.860 0.020     1.020
A67   CDH     CBQ   single        1.539 0.020     1.539
A67   CDH     CCY   single        1.553 0.020     1.553
A67   CDH     HDH   single        0.970 0.020     1.090
A67   CBQ     CBC   single        1.512 0.020     1.512
A67   CBQ    H1BQ   single        0.970 0.020     1.090
A67   CBQ    H2BQ   single        0.970 0.020     1.090
A67   CBC     CBI   single        1.530 0.020     1.530
A67   CBC    H1BC   single        0.970 0.020     1.090
A67   CBC    H2BC   single        0.970 0.020     1.090
A67   CBI     NCD   single        1.452 0.020     1.452
A67   CBI    H1BI   single        0.970 0.020     1.090
A67   CBI    H2BI   single        0.970 0.020     1.090
A67   NCD     CCQ   single        1.446 0.020     1.446
A67   NCD    HNCD   single        0.890 0.020     1.040
A67   CCQ     NAB   single        1.431 0.020     1.431
A67   CCQ     NAH   double        1.310 0.020     1.310
A67   NAB    H1AB   single        0.890 0.020     1.040
A67   NAB    H2AB   single        0.890 0.020     1.040
A67   NAH    H1AH   single        0.890 0.020     1.040
A67   CCY     OAQ   double        1.247 0.020     1.247
A67   NCK     CDJ   single        1.441 0.020     1.441
A67   NCK    HNCK   single        0.890 0.020     1.040
A67   CDJ     CBS   single        1.538 0.020     1.538
A67   CDJ     CDB   single        1.553 0.020     1.553
A67   CDJ     HDJ   single        0.970 0.020     1.090
A67   CBS     CBE   single        1.513 0.020     1.513
A67   CBS    H1BS   single        0.970 0.020     1.090
A67   CBS    H2BS   single        0.970 0.020     1.090
A67   CBE     CBK   single        1.531 0.020     1.531
A67   CBE    H1BE   single        0.970 0.020     1.090
A67   CBE    H2BE   single        0.970 0.020     1.090
A67   CBK     NCF   single        1.450 0.020     1.450
A67   CBK    H1BK   single        0.970 0.020     1.090
A67   CBK    H2BK   single        0.970 0.020     1.090
A67   NCF     CCS   single        1.441 0.020     1.441
A67   NCF    HNCF   single        0.890 0.020     1.040
A67   CCS     NAD   single        1.437 0.020     1.437
A67   CCS     NAJ   double        1.311 0.020     1.311
A67   NAD    H1AD   single        0.890 0.020     1.040
A67   NAD    H2AD   single        0.890 0.020     1.040
A67   NAJ    H1AJ   single        0.890 0.020     1.040
A67   CDB     OAT   double        1.247 0.020     1.247
A67   NCM     CDL   single        1.440 0.020     1.440
A67   NCM    HNCM   single        0.860 0.020     1.020
A67   CDL     CBU   single        1.538 0.020     1.538
A67   CDL     CDC   single        1.553 0.020     1.553
A67   CDL     HDL   single        0.970 0.020     1.090
A67   CBU     CBG   single        1.512 0.020     1.512
A67   CBU    H1BU   single        0.970 0.020     1.090
A67   CBU    H2BU   single        0.970 0.020     1.090
A67   CBG     CBM   single        1.531 0.020     1.531
A67   CBG    H1BG   single        0.970 0.020     1.090
A67   CBG    H2BG   single        0.970 0.020     1.090
A67   CBM     NCH   single        1.450 0.020     1.450
A67   CBM    H1BM   single        0.970 0.020     1.090
A67   CBM    H2BM   single        0.970 0.020     1.090
A67   NCH     CCU   single        1.436 0.020     1.436
A67   NCH    HNCH   single        0.890 0.020     1.040
A67   CCU     NAF   single        1.435 0.020     1.435
A67   CCU     NAL   double        1.313 0.020     1.313
A67   NAF    H1AF   single        0.890 0.020     1.040
A67   NAF    H2AF   single        0.890 0.020     1.040
A67   NAL    H1AL   single        0.890 0.020     1.040
A67   CDC     OAU   double        1.247 0.020     1.247
A67   NCN     CDK   single        1.439 0.020     1.439
A67   NCN    HNCN   single        0.860 0.020     1.020
A67   CDK     CBT   single        1.537 0.020     1.537
A67   CDK     CDA   single        1.554 0.020     1.554
A67   CDK     HDK   single        0.970 0.020     1.090
A67   CBT     CBF   single        1.512 0.020     1.512
A67   CBT    H1BT   single        0.970 0.020     1.090
A67   CBT    H2BT   single        0.970 0.020     1.090
A67   CBF     CBL   single        1.530 0.020     1.530
A67   CBF    H1BF   single        0.970 0.020     1.090
A67   CBF    H2BF   single        0.970 0.020     1.090
A67   CBL     NCG   single        1.452 0.020     1.452
A67   CBL    H1BL   single        0.970 0.020     1.090
A67   CBL    H2BL   single        0.970 0.020     1.090
A67   NCG     CCT   single        1.448 0.020     1.448
A67   NCG    HNCG   single        0.890 0.020     1.040
A67   CCT     NAE   single        1.431 0.020     1.431
A67   CCT     NAK   double        1.310 0.020     1.310
A67   NAE    H1AE   single        0.890 0.020     1.040
A67   NAE    H2AE   single        0.890 0.020     1.040
A67   NAK    H1AK   single        0.890 0.020     1.040
A67   CDA     OAS   double        1.247 0.020     1.247
A67   NCL     CDI   single        1.441 0.020     1.441
A67   NCL    HNCL   single        0.860 0.020     1.020
A67   CDI     CBR   single        1.540 0.020     1.540
A67   CDI     CCZ   single        1.550 0.020     1.550
A67   CDI     HDI   single        0.970 0.020     1.090
A67   CBR     CBD   single        1.513 0.020     1.513
A67   CBR    H1BR   single        0.970 0.020     1.090
A67   CBR    H2BR   single        0.970 0.020     1.090
A67   CBD     CBJ   single        1.530 0.020     1.530
A67   CBD    H1BD   single        0.970 0.020     1.090
A67   CBD    H2BD   single        0.970 0.020     1.090
A67   CBJ     NCE   single        1.449 0.020     1.449
A67   CBJ    H1BJ   single        0.970 0.020     1.090
A67   CBJ    H2BJ   single        0.970 0.020     1.090
A67   NCE     CCR   single        1.442 0.020     1.442
A67   NCE    HNCE   single        0.890 0.020     1.040
A67   CCR     NAC   single        1.436 0.020     1.436
A67   CCR     NAI   double        1.312 0.020     1.312
A67   NAC    H1AC   single        0.890 0.020     1.040
A67   NAC    H2AC   single        0.890 0.020     1.040
A67   NAI    H1AI   single        0.890 0.020     1.040
A67   CCZ     OAR   double        1.249 0.020     1.249
A67   N       CA    single        1.443 0.020     1.443
A67   N       HN    single        0.860 0.020     1.020
A67   CA      CB    single        1.534 0.020     1.534
A67   CA      C     single        1.552 0.020     1.552
A67   CA      HA    single        0.970 0.020     1.090
A67   CB      CG    single        1.512 0.020     1.512
A67   CB      H1B   single        0.970 0.020     1.090
A67   CB      H2B   single        0.970 0.020     1.090
A67   CG      CD    single        1.531 0.020     1.531
A67   CG      H1G   single        0.970 0.020     1.090
A67   CG      H2G   single        0.970 0.020     1.090
A67   CD      NE    single        1.451 0.020     1.451
A67   CD      H1D   single        0.970 0.020     1.090
A67   CD      H2D   single        0.970 0.020     1.090
A67   NE      CZ    single        1.441 0.020     1.441
A67   NE      HNE   single        0.890 0.020     1.040
A67   CZ      NH1   single        1.437 0.020     1.437
A67   CZ      NH2   double        1.310 0.020     1.310
A67   NH1    H1H1   single        0.890 0.020     1.040
A67   NH1    H2H1   single        0.890 0.020     1.040
A67   NH2    H1H2   single        0.890 0.020     1.040
A67   C       O     double        1.247 0.020     1.247
A67   NAM    H1AM   single        0.860 0.020     1.020
A67   NAM    H2AM   single        0.860 0.020     1.020
A67   NDM     CCX   single        1.394 0.020     1.394
A67   CCW     NCI   single        1.385 0.020     1.385
A67   CCY     NCK   single        1.382 0.020     1.382
A67   CDB     NCM   single        1.379 0.020     1.379
A67   CDC     NCN   single        1.377 0.020     1.377
A67   CDA     NCL   single        1.375 0.020     1.375
A67   CCZ     N     single        1.374 0.020     1.374
A67   C       NAM   single        1.366 0.020     1.366
#
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
A67   C6      N1      C2          118.72 3.000
A67   H2      C2      N3          115.57 3.000
A67   H2      C2      N1          114.75 3.000
A67   N3      C2      N1          129.68 3.000
A67   C4      N3      C2          112.35 3.000
A67   N9      C4      C5          105.58 3.000
A67   N9      C4      N3          130.28 3.000
A67   C5      C4      N3          124.14 3.000
A67   N7      C5      C6          133.92 3.000
A67   N7      C5      C4          109.14 3.000
A67   C6      C5      C4          116.92 3.000
A67   N6      C6      C5          120.98 3.000
A67   N6      C6      N1          120.68 3.000
A67   C5      C6      N1          118.17 3.000
A67   CBY     N6      CBX         113.43 3.000
A67   CBY     N6      C6          117.21 3.000
A67   CBX     N6      C6          117.12 3.000
A67   C8      N7      C5          105.57 3.000
A67   H8      C8      N9          121.25 3.000
A67   H8      C8      N7          125.17 3.000
A67   N9      C8      N7          113.58 3.000
A67   HN9     N9      C8          127.67 3.000
A67   HN9     N9      C4          126.20 3.000
A67   C8      N9      C4          106.13 3.000
A67  H2BV     CBV    H1BV         108.65 3.000
A67  H2BV     CBV     NDM         107.52 3.000
A67  H1BV     CBV     NDM         109.99 3.000
A67  H2BV     CBV     CBX         109.02 3.000
A67  H1BV     CBV     CBX         107.73 3.000
A67   NDM     CBV     CBX         113.83 3.000
A67  H2BW     CBW    H1BW         108.09 3.000
A67  H2BW     CBW     NDM         111.46 3.000
A67  H1BW     CBW     NDM         107.61 3.000
A67  H2BW     CBW     CBY         107.24 3.000
A67  H1BW     CBW     CBY         108.56 3.000
A67   NDM     CBW     CBY         113.73 3.000
A67  H2BX     CBX    H1BX         108.20 3.000
A67  H2BX     CBX     CBV         107.13 3.000
A67  H1BX     CBX     CBV         109.11 3.000
A67  H2BX     CBX     N6          108.71 3.000
A67  H1BX     CBX     N6          110.99 3.000
A67   CBV     CBX     N6          112.54 3.000
A67  H2BY     CBY    H1BY         108.29 3.000
A67  H2BY     CBY     CBW         108.82 3.000
A67  H1BY     CBY     CBW         106.75 3.000
A67  H2BY     CBY     N6          110.26 3.000
A67  H1BY     CBY     N6          110.36 3.000
A67   CBW     CBY     N6          112.22 3.000
A67   CCX     NDM     CBW         123.35 3.000
A67   CCX     NDM     CBV         120.19 3.000
A67   CBW     NDM     CBV         113.43 3.000
A67  H2AX     CAX    H1AX         107.18 3.000
A67  H2AX     CAX     CAZ         109.78 3.000
A67  H1AX     CAX     CAZ         109.68 3.000
A67  H2AX     CAX     CAY         109.60 3.000
A67  H1AX     CAX     CAY         109.52 3.000
A67   CAZ     CAX     CAY         111.01 3.000
A67  H2AY     CAY    H1AY         107.18 3.000
A67  H2AY     CAY     CBA         109.75 3.000
A67  H1AY     CAY     CBA         109.77 3.000
A67  H2AY     CAY     CAX         109.59 3.000
A67  H1AY     CAY     CAX         109.50 3.000
A67   CBA     CAY     CAX         110.98 3.000
A67  H2AZ     CAZ    H1AZ         107.31 3.000
A67  H2AZ     CAZ     CBN         109.20 3.000
A67  H1AZ     CAZ     CBN         109.68 3.000
A67  H2AZ     CAZ     CAX         110.00 3.000
A67  H1AZ     CAZ     CAX         109.71 3.000
A67   CBN     CAZ     CAX         110.88 3.000
A67  H2BA     CBA    H1BA         106.73 3.000
A67  H2BA     CBA     CBO         109.41 3.000
A67  H1BA     CBA     CBO         109.43 3.000
A67  H2BA     CBA     CAY         110.17 3.000
A67  H1BA     CBA     CAY         110.16 3.000
A67   CBO     CBA     CAY         110.85 3.000
A67  H2BN     CBN    H1BN         107.65 3.000
A67  H2BN     CBN     CCW         112.38 3.000
A67  H1BN     CBN     CCW         106.85 3.000
A67  H2BN     CBN     CAZ         109.89 3.000
A67  H1BN     CBN     CAZ         109.95 3.000
A67   CCW     CBN     CAZ         110.03 3.000
A67  H2BO     CBO    H1BO         108.19 3.000
A67  H2BO     CBO     CCX         109.62 3.000
A67  H1BO     CBO     CCX         108.92 3.000
A67  H2BO     CBO     CBA         109.63 3.000
A67  H1BO     CBO     CBA         109.61 3.000
A67   CCX     CBO     CBA         110.83 3.000
A67   NCI     CCW     CBN         117.65 3.000
A67   NCI     CCW     OAO         120.88 3.000
A67   CBN     CCW     OAO         121.46 3.000
A67   CBO     CCX     OAP         121.17 3.000
A67   CBO     CCX     NDM         119.04 3.000
A67   OAP     CCX     NDM         119.71 3.000
A67  HNCI     NCI     CDH         116.48 3.000
A67  HNCI     NCI     CCW         119.80 3.000
A67   CDH     NCI     CCW         122.42 3.000
A67   HDH     CDH     CCY         110.12 3.000
A67   HDH     CDH     CBQ         108.60 3.000
A67   CCY     CDH     CBQ         105.89 3.000
A67   HDH     CDH     NCI         107.64 3.000
A67   CCY     CDH     NCI         110.75 3.000
A67   CBQ     CDH     NCI         113.81 3.000
A67  H2BQ     CBQ    H1BQ         107.57 3.000
A67  H2BQ     CBQ     CBC         110.11 3.000
A67  H1BQ     CBQ     CBC         109.72 3.000
A67  H2BQ     CBQ     CDH         109.93 3.000
A67  H1BQ     CBQ     CDH         107.73 3.000
A67   CBC     CBQ     CDH         111.67 3.000
A67  H2BC     CBC    H1BC         107.43 3.000
A67  H2BC     CBC     CBI         109.99 3.000
A67  H1BC     CBC     CBI         109.98 3.000
A67  H2BC     CBC     CBQ         109.79 3.000
A67  H1BC     CBC     CBQ         109.97 3.000
A67   CBI     CBC     CBQ         109.64 3.000
A67  H2BI     CBI    H1BI         107.33 3.000
A67  H2BI     CBI     NCD         107.24 3.000
A67  H1BI     CBI     NCD         112.07 3.000
A67  H2BI     CBI     CBC         108.60 3.000
A67  H1BI     CBI     CBC         108.42 3.000
A67   NCD     CBI     CBC         112.98 3.000
A67  HNCD     NCD     CCQ         111.01 3.000
A67  HNCD     NCD     CBI         111.70 3.000
A67   CCQ     NCD     CBI         115.15 3.000
A67   NAH     CCQ     NAB         125.34 3.000
A67   NAH     CCQ     NCD         118.89 3.000
A67   NAB     CCQ     NCD         115.77 3.000
A67  H2AB     NAB    H1AB         112.23 3.000
A67  H2AB     NAB     CCQ         113.50 3.000
A67  H1AB     NAB     CCQ         115.23 3.000
A67  H1AH     NAH     CCQ         115.94 3.000
A67   NCK     CCY     OAQ         121.96 3.000
A67   NCK     CCY     CDH         116.68 3.000
A67   OAQ     CCY     CDH         121.34 3.000
A67  HNCK     NCK     CDJ         115.87 3.000
A67  HNCK     NCK     CCY         118.71 3.000
A67   CDJ     NCK     CCY         121.83 3.000
A67   HDJ     CDJ     CDB         109.35 3.000
A67   HDJ     CDJ     CBS         108.86 3.000
A67   CDB     CDJ     CBS         106.69 3.000
A67   HDJ     CDJ     NCK         107.45 3.000
A67   CDB     CDJ     NCK         111.40 3.000
A67   CBS     CDJ     NCK         113.04 3.000
A67  H2BS     CBS    H1BS         107.52 3.000
A67  H2BS     CBS     CBE         110.04 3.000
A67  H1BS     CBS     CBE         109.53 3.000
A67  H2BS     CBS     CDJ         110.06 3.000
A67  H1BS     CBS     CDJ         107.96 3.000
A67   CBE     CBS     CDJ         111.62 3.000
A67  H2BE     CBE    H1BE         107.44 3.000
A67  H2BE     CBE     CBK         110.11 3.000
A67  H1BE     CBE     CBK         110.13 3.000
A67  H2BE     CBE     CBS         109.83 3.000
A67  H1BE     CBE     CBS         109.94 3.000
A67   CBK     CBE     CBS         109.37 3.000
A67  H2BK     CBK    H1BK         107.39 3.000
A67  H2BK     CBK     NCF         112.05 3.000
A67  H1BK     CBK     NCF         107.64 3.000
A67  H2BK     CBK     CBE         108.49 3.000
A67  H1BK     CBK     CBE         109.15 3.000
A67   NCF     CBK     CBE         111.99 3.000
A67  HNCF     NCF     CCS         111.56 3.000
A67  HNCF     NCF     CBK         111.56 3.000
A67   CCS     NCF     CBK         116.96 3.000
A67   NAJ     CCS     NAD         124.74 3.000
A67   NAJ     CCS     NCF         120.74 3.000
A67   NAD     CCS     NCF         114.52 3.000
A67  H2AD     NAD    H1AD         111.72 3.000
A67  H2AD     NAD     CCS         113.18 3.000
A67  H1AD     NAD     CCS         115.28 3.000
A67  H1AJ     NAJ     CCS         115.55 3.000
A67   NCM     CDB     OAT         121.68 3.000
A67   NCM     CDB     CDJ         116.60 3.000
A67   OAT     CDB     CDJ         121.72 3.000
A67  HNCM     NCM     CDL         116.63 3.000
A67  HNCM     NCM     CDB         119.89 3.000
A67   CDL     NCM     CDB         122.53 3.000
A67   HDL     CDL     CDC         110.44 3.000
A67   HDL     CDL     CBU         108.71 3.000
A67   CDC     CDL     CBU         106.23 3.000
A67   HDL     CDL     NCM         107.62 3.000
A67   CDC     CDL     NCM         110.27 3.000
A67   CBU     CDL     NCM         113.57 3.000
A67  H2BU     CBU    H1BU         107.43 3.000
A67  H2BU     CBU     CBG         110.30 3.000
A67  H1BU     CBU     CBG         109.81 3.000
A67  H2BU     CBU     CDL         109.94 3.000
A67  H1BU     CBU     CDL         107.71 3.000
A67   CBG     CBU     CDL         111.52 3.000
A67  H2BG     CBG    H1BG         107.42 3.000
A67  H2BG     CBG     CBM         110.03 3.000
A67  H1BG     CBG     CBM         109.99 3.000
A67  H2BG     CBG     CBU         109.79 3.000
A67  H1BG     CBG     CBU         109.86 3.000
A67   CBM     CBG     CBU         109.72 3.000
A67  H2BM     CBM    H1BM         107.42 3.000
A67  H2BM     CBM     NCH         111.91 3.000
A67  H1BM     CBM     NCH         107.73 3.000
A67  H2BM     CBM     CBG         108.61 3.000
A67  H1BM     CBM     CBG         109.23 3.000
A67   NCH     CBM     CBG         111.83 3.000
A67  HNCH     NCH     CCU         112.14 3.000
A67  HNCH     NCH     CBM         111.77 3.000
A67   CCU     NCH     CBM         117.60 3.000
A67   NAL     CCU     NAF         124.43 3.000
A67   NAL     CCU     NCH         120.77 3.000
A67   NAF     CCU     NCH         114.80 3.000
A67  H2AF     NAF    H1AF         112.11 3.000
A67  H2AF     NAF     CCU         113.66 3.000
A67  H1AF     NAF     CCU         115.68 3.000
A67  H1AL     NAL     CCU         115.29 3.000
A67   NCN     CDC     OAU         121.85 3.000
A67   NCN     CDC     CDL         117.15 3.000
A67   OAU     CDC     CDL         121.00 3.000
A67  HNCN     NCN     CDK         116.85 3.000
A67  HNCN     NCN     CDC         120.30 3.000
A67   CDK     NCN     CDC         122.53 3.000
A67   HDK     CDK     CDA         110.73 3.000
A67   HDK     CDK     CBT         108.66 3.000
A67   CDA     CDK     CBT         105.93 3.000
A67   HDK     CDK     NCN         107.72 3.000
A67   CDA     CDK     NCN         109.98 3.000
A67   CBT     CDK     NCN         113.83 3.000
A67  H2BT     CBT    H1BT         107.46 3.000
A67  H2BT     CBT     CBF         110.32 3.000
A67  H1BT     CBT     CBF         109.82 3.000
A67  H2BT     CBT     CDK         109.80 3.000
A67  H1BT     CBT     CDK         107.39 3.000
A67   CBF     CBT     CDK         111.91 3.000
A67  H2BF     CBF    H1BF         107.48 3.000
A67  H2BF     CBF     CBL         109.99 3.000
A67  H1BF     CBF     CBL         109.94 3.000
A67  H2BF     CBF     CBT         109.94 3.000
A67  H1BF     CBF     CBT         109.93 3.000
A67   CBL     CBF     CBT         109.54 3.000
A67  H2BL     CBL    H1BL         107.33 3.000
A67  H2BL     CBL     NCG         112.03 3.000
A67  H1BL     CBL     NCG         107.40 3.000
A67  H2BL     CBL     CBF         108.40 3.000
A67  H1BL     CBL     CBF         108.62 3.000
A67   NCG     CBL     CBF         112.87 3.000
A67  HNCG     NCG     CCT         110.90 3.000
A67  HNCG     NCG     CBL         111.54 3.000
A67   CCT     NCG     CBL         114.68 3.000
A67   NAK     CCT     NAE         125.40 3.000
A67   NAK     CCT     NCG         119.03 3.000
A67   NAE     CCT     NCG         115.57 3.000
A67  H2AE     NAE    H1AE         112.11 3.000
A67  H2AE     NAE     CCT         113.39 3.000
A67  H1AE     NAE     CCT         115.10 3.000
A67  H1AK     NAK     CCT         116.02 3.000
A67   NCL     CDA     OAS         122.09 3.000
A67   NCL     CDA     CDK         117.23 3.000
A67   OAS     CDA     CDK         120.66 3.000
A67  HNCL     NCL     CDI         116.63 3.000
A67  HNCL     NCL     CDA         120.52 3.000
A67   CDI     NCL     CDA         122.49 3.000
A67   HDI     CDI     CCZ         110.37 3.000
A67   HDI     CDI     CBR         108.35 3.000
A67   CCZ     CDI     CBR         106.70 3.000
A67   HDI     CDI     NCL         107.46 3.000
A67   CCZ     CDI     NCL         109.86 3.000
A67   CBR     CDI     NCL         114.10 3.000
A67  H2BR     CBR    H1BR         107.36 3.000
A67  H2BR     CBR     CBD         110.40 3.000
A67  H1BR     CBR     CBD         109.62 3.000
A67  H2BR     CBR     CDI         109.94 3.000
A67  H1BR     CBR     CDI         108.47 3.000
A67   CBD     CBR     CDI         110.95 3.000
A67  H2BD     CBD    H1BD         106.99 3.000
A67  H2BD     CBD     CBJ         110.35 3.000
A67  H1BD     CBD     CBJ         110.08 3.000
A67  H2BD     CBD     CBR         109.53 3.000
A67  H1BD     CBD     CBR         110.08 3.000
A67   CBJ     CBD     CBR         109.77 3.000
A67  H2BJ     CBJ    H1BJ         107.36 3.000
A67  H2BJ     CBJ     NCE         107.72 3.000
A67  H1BJ     CBJ     NCE         112.15 3.000
A67  H2BJ     CBJ     CBD         109.05 3.000
A67  H1BJ     CBJ     CBD         108.58 3.000
A67   NCE     CBJ     CBD         111.83 3.000
A67  HNCE     NCE     CCR         111.59 3.000
A67  HNCE     NCE     CBJ         111.60 3.000
A67   CCR     NCE     CBJ         117.17 3.000
A67   NAI     CCR     NAC         124.92 3.000
A67   NAI     CCR     NCE         120.45 3.000
A67   NAC     CCR     NCE         114.63 3.000
A67  H2AC     NAC    H1AC         110.90 3.000
A67  H2AC     NAC     CCR         112.61 3.000
A67  H1AC     NAC     CCR         114.79 3.000
A67  H1AI     NAI     CCR         115.29 3.000
A67   N       CCZ     OAR         121.53 3.000
A67   N       CCZ     CDI         117.02 3.000
A67   OAR     CCZ     CDI         121.45 3.000
A67   HN      N       CA          117.39 3.000
A67   HN      N       CCZ         120.12 3.000
A67   CA      N       CCZ         122.47 3.000
A67   HA      CA      C           107.43 3.000
A67   HA      CA      CB          108.64 3.000
A67   C       CA      CB          108.15 3.000
A67   HA      CA      N           107.83 3.000
A67   C       CA      N           111.56 3.000
A67   CB      CA      N           113.04 3.000
A67   H2B     CB      H1B         106.64 3.000
A67   H2B     CB      CG          110.55 3.000
A67   H1B     CB      CG          110.20 3.000
A67   H2B     CB      CA          110.10 3.000
A67   H1B     CB      CA          107.26 3.000
A67   CG      CB      CA          111.90 3.000
A67   H2G     CG      H1G         107.39 3.000
A67   H2G     CG      CD          110.13 3.000
A67   H1G     CG      CD          109.90 3.000
A67   H2G     CG      CB          109.76 3.000
A67   H1G     CG      CB          110.24 3.000
A67   CD      CG      CB          109.39 3.000
A67   H2D     CD      H1D         107.35 3.000
A67   H2D     CD      NE          107.70 3.000
A67   H1D     CD      NE          112.09 3.000
A67   H2D     CD      CG          109.09 3.000
A67   H1D     CD      CG          108.50 3.000
A67   NE      CD      CG          111.97 3.000
A67   HNE     NE      CZ          111.41 3.000
A67   HNE     NE      CD          111.52 3.000
A67   CZ      NE      CD          116.99 3.000
A67   NH2     CZ      NH1         124.78 3.000
A67   NH2     CZ      NE          120.79 3.000
A67   NH1     CZ      NE          114.43 3.000
A67  H2H1     NH1    H1H1         111.68 3.000
A67  H2H1     NH1     CZ          113.15 3.000
A67  H1H1     NH1     CZ          115.20 3.000
A67  H1H2     NH2     CZ          115.59 3.000
A67   NAM     C       O           121.39 3.000
A67   NAM     C       CA          117.14 3.000
A67   O       C       CA          121.47 3.000
A67  H2AM     NAM    H1AM         119.20 3.000
A67  H2AM     NAM     C           119.67 3.000
A67  H1AM     NAM     C           121.06 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
A67 CONST_01       C4      N3      C2      N1            0.27   0.0 0
A67 CONST_02       C4      C5      C6      N1           -1.28   0.0 0
A67 CONST_03       N7      C5      C6      N1         -179.28   0.0 0
A67 CONST_04       C5      C6      N1      C2            1.25   0.0 0
A67 CONST_05       C5      C4      N3      C2           -0.31   0.0 0
A67 CONST_06       N9      C4      N3      C2          178.94   0.0 0
A67 CONST_07       C6      N1      C2      N3           -0.78   0.0 0
A67 CONST_08       C6      C5      C4      N3            0.85   0.0 0
A67 CONST_09       N7      C5      C4      N3          179.32   0.0 0
A67 CONST_10       C8      N9      C4      N3         -179.32   0.0 0
A67 CONST_11       C8      N7      C5      C4            0.11   0.0 0
A67 CONST_12       N7      C8      N9      C4            0.03   0.0 0
A67 CONST_13       C8      N9      C4      C5            0.03   0.0 0
A67 CONST_14       N9      C8      N7      C5           -0.09   0.0 0
A67 CONST_15       N9      C4      C5      C6         -178.56   0.0 0
A67 CONST_16       C8      N7      C5      C6          178.22   0.0 0
A67 CONST_17       N9      C4      C5      N7           -0.09   0.0 0
A67 CONST_18       N6      C6      N1      C2         -174.04   0.0 0
A67 CONST_19       N6      C6      C5      C4          173.99   0.0 0
A67 CONST_20       N7      C5      C6      N6           -4.01   0.0 0
A67 CONST_21       HN9     N9      C4      N3            0.71   0.0 0
A67 CONST_22       H2      C2      N3      C4          179.79   0.0 0
A67 CONST_23       H8      C8      N9      C4          179.81   0.0 0
A67 CONST_24       OAP     CCX     NDM     CBV           8.62   0.0 0
A67 CONST_25       CBO     CCX     NDM     CBV        -174.63   0.0 0
A67 CONST_26       OAP     CCX     NDM     CBW         167.62   0.0 0
A67 CONST_27       CBO     CCX     NDM     CBW         -15.63   0.0 0
A67 CONST_28       CDH     NCI     CCW     OAO           6.21   0.0 0
A67 CONST_29       CDH     NCI     CCW     CBN        -174.81   0.0 0
A67 CONST_30       CDJ     NCK     CCY     CDH        -172.33   0.0 0
A67 CONST_31       CDJ     NCK     CCY     OAQ           9.20   0.0 0
A67 CONST_32       CDL     NCM     CDB     CDJ        -175.71   0.0 0
A67 CONST_33       CDL     NCM     CDB     OAT           5.03   0.0 0
A67 CONST_34       CDK     NCN     CDC     CDL        -177.54   0.0 0
A67 CONST_35       CDK     NCN     CDC     OAU           2.86   0.0 0
A67 CONST_36       CDI     NCL     CDA     CDK         177.94   0.0 0
A67 CONST_37       CDI     NCL     CDA     OAS          -3.27   0.0 0
A67 CONST_38       CA      N       CCZ     CDI         179.23   0.0 0
A67 CONST_39       CA      N       CCZ     OAR          -1.60   0.0 0
A67 CONST_40       NAB     CCQ     NCD     CBI          51.09   0.0 0
A67 CONST_41       NAH     CCQ     NCD     CBI        -128.43   0.0 0
A67 CONST_42       NAD     CCS     NCF     CBK         172.97   0.0 0
A67 CONST_43       NAJ     CCS     NCF     CBK          -6.51   0.0 0
A67 CONST_44       NAF     CCU     NCH     CBM         168.99   0.0 0
A67 CONST_45       NAL     CCU     NCH     CBM         -10.77   0.0 0
A67 CONST_46       NAE     CCT     NCG     CBL         -55.07   0.0 0
A67 CONST_47       NAK     CCT     NCG     CBL         124.23   0.0 0
A67 CONST_48       NAC     CCR     NCE     CBJ        -172.68   0.0 0
A67 CONST_49       NAI     CCR     NCE     CBJ           6.33   0.0 0
A67 CONST_50       NH1     CZ      NE      CD         -173.94   0.0 0
A67 CONST_51       NH2     CZ      NE      CD            5.47   0.0 0
A67 CONST_52      HNCI     NCI     CCW     OAO         172.77   0.0 0
A67 CONST_53      HNCK     NCK     CCY     CDH         -14.57   0.0 0
A67 CONST_54      HNCM     NCM     CDB     CDJ          -7.17   0.0 0
A67 CONST_55      HNCN     NCN     CDC     CDL          -4.19   0.0 0
A67 CONST_56      HNCL     NCL     CDA     CDK           5.01   0.0 0
A67 CONST_57       HN      N       CCZ     CDI          -2.72   0.0 0
A67 CONST_58      H1AM     NAM     C       CA           -1.67   0.0 0
A67 CONST_59      H2AM     NAM     C       CA         -178.50   0.0 0
A67 CONST_60      H1AB     NAB     CCQ     NCD          16.52   0.0 0
A67 CONST_61      H2AB     NAB     CCQ     NCD         147.90   0.0 0
A67 CONST_62      H1AH     NAH     CCQ     NCD        -173.19   0.0 0
A67 CONST_63      HNCD     NCD     CCQ     NAB         179.25   0.0 0
A67 CONST_64      H1AD     NAD     CCS     NCF          17.91   0.0 0
A67 CONST_65      H2AD     NAD     CCS     NCF         148.26   0.0 0
A67 CONST_66      H1AJ     NAJ     CCS     NCF        -174.10   0.0 0
A67 CONST_67      HNCF     NCF     CCS     NAD          42.86   0.0 0
A67 CONST_68      H1AF     NAF     CCU     NCH          18.31   0.0 0
A67 CONST_69      H2AF     NAF     CCU     NCH         150.13   0.0 0
A67 CONST_70      H1AL     NAL     CCU     NCH        -173.81   0.0 0
A67 CONST_71      HNCH     NCH     CCU     NAF          37.34   0.0 0
A67 CONST_72      H1AE     NAE     CCT     NCG         -16.79   0.0 0
A67 CONST_73      H2AE     NAE     CCT     NCG        -147.75   0.0 0
A67 CONST_74      H1AK     NAK     CCT     NCG         173.26   0.0 0
A67 CONST_75      HNCG     NCG     CCT     NAE         177.48   0.0 0
A67 CONST_76      H1AC     NAC     CCR     NCE         -19.12   0.0 0
A67 CONST_77      H2AC     NAC     CCR     NCE        -147.30   0.0 0
A67 CONST_78      H1AI     NAI     CCR     NCE         174.03   0.0 0
A67 CONST_79      HNCE     NCE     CCR     NAC         -42.28   0.0 0
A67 CONST_80      H1H1     NH1     CZ      NE          -18.80   0.0 0
A67 CONST_81      H2H1     NH1     CZ      NE         -148.99   0.0 0
A67 CONST_82      H1H2     NH2     CZ      NE          174.11   0.0 0
A67 CONST_83       HNE     NE      CZ      NH1         -43.99   0.0 0
A67 Var_01         CBX     N6      C6      N1            6.36  30.0 1
A67 Var_02         CBV     CBX     N6      C6          168.62  30.0 1
A67 Var_03         CBW     CBY     N6      C6         -168.20  30.0 1
A67 Var_04         NDM     CBV     CBX     N6           48.73  30.0 1
A67 Var_05         NDM     CBW     CBY     N6          -49.97  30.0 1
A67 Var_06         CBY     CBW     NDM     CBV          49.15  30.0 1
A67 Var_07         CBX     CBV     NDM     CBW         -48.58  30.0 1
A67 Var_08         CBA     CBO     CCX     NDM        -172.35  30.0 1
A67 Var_09         CAZ     CBN     CCW     OAO          57.52  30.0 1
A67 Var_10         CBO     CBA     CAY     CAX         179.08  30.0 3
A67 Var_11         CCW     CBN     CAZ     CAX        -173.97  30.0 3
A67 Var_12         CBN     CAZ     CAX     CAY         179.33  30.0 3
A67 Var_13         CCX     CBO     CBA     CAY        -179.70  30.0 3
A67 Var_14         CBA     CAY     CAX     CAZ         179.98  30.0 3
A67 Var_15         CBI     CBC     CBQ     CDH         174.85  30.0 3
A67 Var_16         NCD     CBI     CBC     CBQ         175.31  30.0 3
A67 Var_17         CCQ     NCD     CBI     CBC         156.26  30.0 3
A67 Var_18         CBK     CBE     CBS     CDJ         173.64  30.0 3
A67 Var_19         NCF     CBK     CBE     CBS        -178.97  30.0 3
A67 Var_20         CCS     NCF     CBK     CBE        -176.81  30.0 3
A67 Var_21         CBM     CBG     CBU     CDL         175.55  30.0 3
A67 Var_22         NCH     CBM     CBG     CBU         179.91  30.0 3
A67 Var_23         CCU     NCH     CBM     CBG        -175.29  30.0 3
A67 Var_24         CBL     CBF     CBT     CDK         172.96  30.0 3
A67 Var_25         NCG     CBL     CBF     CBT        -179.10  30.0 3
A67 Var_26         CCT     NCG     CBL     CBF        -159.91  30.0 3
A67 Var_27         CBJ     CBD     CBR     CDI        -169.75  30.0 3
A67 Var_28         NCE     CBJ     CBD     CBR         176.80  30.0 3
A67 Var_29         CCR     NCE     CBJ     CBD         178.85  30.0 3
A67 Var_30         CD      CG      CB      CA          174.01  30.0 3
A67 Var_31         NE      CD      CG      CB          176.31  30.0 3
A67 Var_32         CZ      NE      CD      CG          176.92  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
A67 chir_01   CDH     NCI     CBQ     CCY   positiv
A67 chir_02   CDJ     NCK     CDB     CBS   negativ
A67 chir_03   CDL     NCM     CDC     CBU   negativ
A67 chir_04   CDK     NCN     CDA     CBT   negativ
A67 chir_05   CDI     NCL     CCZ     CBR   negativ
A67 chir_06   CA      N       C       CB    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
A67 plan-1    OAO 0.020
A67 plan-1    CBN 0.020
A67 plan-1    CCW 0.020
A67 plan-1    NCI 0.020
A67 plan-1    CDH 0.020
A67 plan-1   HNCI 0.020
A67 plan-2    CBI 0.020
A67 plan-2    NCD 0.020
A67 plan-2    CCQ 0.020
A67 plan-2    NAB 0.020
A67 plan-2    NAH 0.020
A67 plan-2   HNCD 0.020
A67 plan-2   H1AB 0.020
A67 plan-2   H2AB 0.020
A67 plan-2   H1AH 0.020
A67 plan-3    CBK 0.020
A67 plan-3    NCF 0.020
A67 plan-3    CCS 0.020
A67 plan-3    NAD 0.020
A67 plan-3    NAJ 0.020
A67 plan-3   HNCF 0.020
A67 plan-3   H1AD 0.020
A67 plan-3   H2AD 0.020
A67 plan-3   H1AJ 0.020
A67 plan-4     N1 0.020
A67 plan-4     C2 0.020
A67 plan-4     N3 0.020
A67 plan-4     C4 0.020
A67 plan-4     C5 0.020
A67 plan-4     C6 0.020
A67 plan-4     N6 0.020
A67 plan-4     N7 0.020
A67 plan-4     C8 0.020
A67 plan-4     N9 0.020
A67 plan-4     H2 0.020
A67 plan-4     H8 0.020
A67 plan-4    HN9 0.020
A67 plan-5    CBM 0.020
A67 plan-5    NCH 0.020
A67 plan-5    CCU 0.020
A67 plan-5    NAF 0.020
A67 plan-5    NAL 0.020
A67 plan-5   HNCH 0.020
A67 plan-5   H1AF 0.020
A67 plan-5   H2AF 0.020
A67 plan-5   H1AL 0.020
A67 plan-6    CBL 0.020
A67 plan-6    NCG 0.020
A67 plan-6    CCT 0.020
A67 plan-6    NAE 0.020
A67 plan-6    NAK 0.020
A67 plan-6   HNCG 0.020
A67 plan-6   H1AE 0.020
A67 plan-6   H2AE 0.020
A67 plan-6   H1AK 0.020
A67 plan-7    CBJ 0.020
A67 plan-7    NCE 0.020
A67 plan-7    CCR 0.020
A67 plan-7    NAC 0.020
A67 plan-7    NAI 0.020
A67 plan-7   HNCE 0.020
A67 plan-7   H1AC 0.020
A67 plan-7   H2AC 0.020
A67 plan-7   H1AI 0.020
A67 plan-8     CD 0.020
A67 plan-8     NE 0.020
A67 plan-8     CZ 0.020
A67 plan-8    NH1 0.020
A67 plan-8    NH2 0.020
A67 plan-8    HNE 0.020
A67 plan-8   H1H1 0.020
A67 plan-8   H2H1 0.020
A67 plan-8   H1H2 0.020
A67 plan-9    CBV 0.020
A67 plan-9    CBW 0.020
A67 plan-9    NDM 0.020
A67 plan-9    OAP 0.020
A67 plan-9    CBO 0.020
A67 plan-9    CCX 0.020
A67 plan-10    CDH 0.020
A67 plan-10    CCY 0.020
A67 plan-10    OAQ 0.020
A67 plan-10    NCK 0.020
A67 plan-10    CDJ 0.020
A67 plan-10   HNCK 0.020
A67 plan-11    CDJ 0.020
A67 plan-11    CDB 0.020
A67 plan-11    OAT 0.020
A67 plan-11    NCM 0.020
A67 plan-11    CDL 0.020
A67 plan-11   HNCM 0.020
A67 plan-12    CDL 0.020
A67 plan-12    CDC 0.020
A67 plan-12    OAU 0.020
A67 plan-12    NCN 0.020
A67 plan-12    CDK 0.020
A67 plan-12   HNCN 0.020
A67 plan-13    CDK 0.020
A67 plan-13    CDA 0.020
A67 plan-13    OAS 0.020
A67 plan-13    NCL 0.020
A67 plan-13    CDI 0.020
A67 plan-13   HNCL 0.020
A67 plan-14    CDI 0.020
A67 plan-14    CCZ 0.020
A67 plan-14    OAR 0.020
A67 plan-14      N 0.020
A67 plan-14     CA 0.020
A67 plan-14     HN 0.020
A67 plan-15     CA 0.020
A67 plan-15      C 0.020
A67 plan-15      O 0.020
A67 plan-15    NAM 0.020
A67 plan-15   H1AM 0.020
A67 plan-15   H2AM 0.020
