97E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.42Å | Aromatic |
| NAK | NAJ | sing | 1.29Å | 1.20Å | Aromatic |
| NAK | CAL | doub | 1.32Å | 1.34Å | Aromatic |
| NAJ | CAI | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | CAL | sing | 1.48Å | 1.37Å | |
| C4 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| CAL | NAH | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| CAI | NAH | sing | 1.37Å | 1.35Å | Aromatic |
| CAI | CAS | sing | 1.48Å | 1.36Å | |
| CLA | CAB | sing | 1.74Å | 1.78Å | |
| NAH | CAC | sing | 1.40Å | 1.34Å | |
| N3 | C2 | sing | 1.32Å | 1.43Å | Aromatic |
| CAX | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| OBA | CAZ | doub | 1.22Å | 1.22Å | |
| CAW | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| CAB | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | NAY | sing | 1.40Å | 1.34Å | |
| CAZ | NAY | sing | 1.35Å | 1.32Å | |
| CAZ | NBB | sing | 1.35Å | 1.31Å | |
| NAY | CBD | sing | 1.39Å | 1.33Å | |
| CAG | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| NBB | CBC | sing | 1.39Å | 1.32Å | |
| CBD | CBC | doub | 1.40Å | 1.36Å | Aromatic |
| CBD | CBE | sing | 1.39Å | 1.35Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CBC | CBH | sing | 1.38Å | 1.35Å | Aromatic |
| CBE | CBF | doub | 1.38Å | 1.40Å | Aromatic |
| CBH | CBG | doub | 1.40Å | 1.40Å | Aromatic |
| CBF | CBG | sing | 1.40Å | 1.40Å | Aromatic |
| CBG | CBI | sing | 1.43Å | 1.40Å | |
| CBI | NBJ | trip | 1.14Å | 1.11Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| NBB | H3 | sing | 0.97Å | 1.00Å | |
| CBH | H4 | sing | 1.08Å | 1.08Å | |
| CBF | H5 | sing | 1.08Å | 1.08Å | |
| CBE | H6 | sing | 1.08Å | 1.08Å | |
| CAW | H7 | sing | 1.08Å | 1.08Å | |
| CAX | H8 | sing | 1.08Å | 1.08Å | |
| CAU | H9 | sing | 1.08Å | 1.08Å | |
| CAT | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.4° | 118.3° |
| C5 | C6 | N1 | 122.1° | 119.2° |
| C6 | C5 | H1 | 119.8° | 120.8° |
| C5 | C6 | H2 | 119.0° | 120.4° |
| C5 | C4 | CAL | 124.2° | 120.6° |
| C5 | C4 | N3 | 117.2° | 118.9° |
| C4 | C5 | H1 | 119.8° | 120.9° |
| C6 | N1 | C2 | 116.7° | 121.1° |
| N1 | C6 | H2 | 118.9° | 120.4° |
| NAJ | NAK | CAL | 111.5° | 110.0° |
| NAK | NAJ | CAI | 109.1° | 110.0° |
| NAK | CAL | C4 | 124.2° | 126.4° |
| NAK | CAL | NAH | 106.8° | 107.1° |
| NAJ | CAI | NAH | 108.6° | 107.2° |
| NAJ | CAI | CAS | 122.9° | 126.4° |
| CAL | C4 | N3 | 118.4° | 120.6° |
| C4 | CAL | NAH | 128.8° | 126.5° |
| C4 | N3 | C2 | 123.5° | 120.7° |
| CAL | NAH | CAI | 104.0° | 105.7° |
| CAL | NAH | CAC | 127.1° | 127.1° |
| N1 | C2 | N3 | 120.0° | 121.9° |
| N1 | C2 | H11 | 120.0° | 119.1° |
| NAH | CAI | CAS | 128.3° | 126.4° |
| CAI | NAH | CAC | 128.7° | 127.2° |
| CAI | CAS | CAX | 126.1° | 120.1° |
| CAI | CAS | CAT | 116.5° | 120.1° |
| CLA | CAB | CAC | 121.1° | 120.0° |
| CLA | CAB | CAG | 118.4° | 120.0° |
| NAH | CAC | CAB | 117.9° | 120.1° |
| NAH | CAC | CAD | 122.6° | 120.1° |
| N3 | C2 | H11 | 120.0° | 119.0° |
| CAS | CAX | CAW | 120.1° | 119.9° |
| CAX | CAS | CAT | 117.3° | 119.8° |
| CAS | CAX | H8 | 120.0° | 120.0° |
| CAX | CAW | CAV | 122.1° | 120.1° |
| CAX | CAW | H7 | 119.0° | 120.0° |
| CAW | CAX | H8 | 120.0° | 120.1° |
| CAS | CAT | CAU | 122.8° | 119.9° |
| CAS | CAT | H10 | 118.6° | 120.0° |
| OBA | CAZ | NAY | 125.4° | 125.1° |
| OBA | CAZ | NBB | 122.9° | 125.2° |
| CAW | CAV | CAU | 118.1° | 120.1° |
| CAW | CAV | NAY | 119.7° | 120.0° |
| CAV | CAW | H7 | 118.9° | 119.9° |
| CAT | CAU | CAV | 119.6° | 120.0° |
| CAT | CAU | H9 | 120.2° | 119.9° |
| CAU | CAT | H10 | 118.6° | 120.0° |
| CAC | CAB | CAG | 120.5° | 119.9° |
| CAB | CAC | CAD | 119.5° | 119.9° |
| CAB | CAG | CAF | 119.7° | 120.0° |
| CAB | CAG | H12 | 120.1° | 120.0° |
| CAC | CAD | CAE | 119.7° | 119.9° |
| CAC | CAD | H15 | 120.1° | 120.0° |
| CAU | CAV | NAY | 122.1° | 119.9° |
| CAV | CAU | H9 | 120.2° | 120.0° |
| CAV | NAY | CAZ | 128.6° | 125.8° |
| CAV | NAY | CBD | 126.4° | 125.8° |
| NAY | CAZ | NBB | 111.6° | 109.7° |
| CAZ | NAY | CBD | 105.0° | 108.4° |
| CAZ | NBB | CBC | 107.0° | 108.3° |
| CAZ | NBB | H3 | 126.5° | 125.8° |
| NAY | CBD | CBC | 108.8° | 106.8° |
| NAY | CBD | CBE | 130.8° | 133.1° |
| CAG | CAF | CAE | 120.0° | 120.1° |
| CAF | CAG | H12 | 120.2° | 120.0° |
| CAG | CAF | H13 | 120.0° | 119.9° |
| CAD | CAE | CAF | 120.6° | 120.1° |
| CAD | CAE | H14 | 119.7° | 120.0° |
| CAE | CAD | H15 | 120.2° | 120.0° |
| NBB | CBC | CBD | 107.5° | 106.8° |
| NBB | CBC | CBH | 130.8° | 133.2° |
| CBC | NBB | H3 | 126.5° | 125.9° |
| CBC | CBD | CBE | 120.4° | 120.1° |
| CBD | CBC | CBH | 121.7° | 120.0° |
| CBD | CBE | CBF | 120.8° | 120.1° |
| CBD | CBE | H6 | 119.6° | 120.0° |
| CAE | CAF | H13 | 120.0° | 120.0° |
| CAF | CAE | H14 | 119.7° | 119.9° |
| CBC | CBH | CBG | 119.4° | 119.7° |
| CBC | CBH | H4 | 120.3° | 120.1° |
| CBE | CBF | CBG | 118.1° | 120.1° |
| CBE | CBF | H5 | 120.9° | 119.9° |
| CBF | CBE | H6 | 119.6° | 120.0° |
| CBH | CBG | CBF | 119.6° | 120.0° |
| CBH | CBG | CBI | 121.5° | 120.0° |
| CBG | CBH | H4 | 120.3° | 120.2° |
| CBF | CBG | CBI | 118.9° | 120.0° |
| CBG | CBF | H5 | 121.0° | 120.0° |
| CBG | CBI | NBJ | 179.4° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | CAL | 177.6° | 180.0° |
| C6 | C5 | C4 | N3 | 2.6° | 0.3° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.0° |
| C5 | C4 | CAL | NAK | 53.9° | 0.4° |
| C5 | C4 | CAL | N3 | 174.9° | 179.7° |
| C5 | C4 | CAL | NAH | 132.7° | 179.7° |
| C5 | C4 | N3 | C2 | 3.5° | 0.5° |
| C4 | C5 | C6 | H2 | 179.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.7° | 0.3° |
| N1 | C6 | C5 | H1 | 179.1° | 180.0° |
| C6 | N1 | C2 | H11 | 179.3° | 180.0° |
| NAJ | NAK | CAL | C4 | 176.4° | 180.0° |
| NAJ | NAK | CAL | NAH | 1.8° | 0.0° |
| NAK | NAJ | CAI | NAH | 2.0° | 0.0° |
| NAK | NAJ | CAI | CAS | 177.2° | 179.8° |
| CAL | NAK | NAJ | CAI | 0.1° | 0.0° |
| NAK | CAL | C4 | NAH | 173.4° | 180.0° |
| NAK | CAL | C4 | N3 | 121.0° | 180.0° |
| NAK | CAL | NAH | CAI | 2.8° | 0.0° |
| NAK | CAL | NAH | CAC | 178.1° | 179.8° |
| NAJ | CAI | NAH | CAL | 2.9° | 0.0° |
| NAJ | CAI | NAH | CAS | 174.9° | 179.7° |
| NAJ | CAI | NAH | CAC | 178.1° | 179.8° |
| NAJ | CAI | CAS | CAX | 95.0° | 14.7° |
| NAJ | CAI | CAS | CAT | 84.4° | 165.1° |
| C4 | CAL | NAH | CAI | 177.1° | 180.0° |
| C4 | CAL | NAH | CAC | 7.6° | 0.2° |
| CAL | C4 | N3 | C2 | 178.8° | 179.8° |
| CAL | C4 | C5 | H1 | 2.4° | 0.1° |
| N3 | C4 | CAL | NAH | 52.4° | 0.0° |
| C4 | N3 | C2 | N1 | 2.6° | 0.5° |
| N3 | C4 | C5 | H1 | 177.4° | 179.8° |
| C4 | N3 | C2 | H11 | 177.4° | 179.7° |
| CAL | NAH | CAI | CAC | 175.2° | 179.8° |
| CAL | NAH | CAI | CAS | 177.8° | 179.7° |
| CAL | NAH | CAC | CAB | 79.5° | 90.0° |
| CAL | NAH | CAC | CAD | 100.4° | 90.2° |
| N1 | C2 | N3 | H11 | 180.0° | 179.8° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| NAH | CAI | CAS | CAX | 90.7° | 165.0° |
| NAH | CAI | CAS | CAT | 89.9° | 15.2° |
| CAI | NAH | CAC | CAB | 94.7° | 89.8° |
| CAI | NAH | CAC | CAD | 85.4° | 90.0° |
| CAS | CAI | NAH | CAC | 7.0° | 0.0° |
| CAI | CAS | CAX | CAT | 179.4° | 179.8° |
| CAI | CAS | CAX | CAW | 180.0° | 180.0° |
| CAI | CAS | CAT | CAU | 180.0° | 179.8° |
| CAI | CAS | CAX | H8 | 0.1° | 0.1° |
| CAI | CAS | CAT | H10 | 0.0° | 0.2° |
| CLA | CAB | CAC | NAH | 0.0° | 0.0° |
| CLA | CAB | CAC | CAG | 179.7° | 179.9° |
| CLA | CAB | CAC | CAD | 179.8° | 179.7° |
| CLA | CAB | CAG | CAF | 179.9° | 180.0° |
| CLA | CAB | CAG | H12 | 0.1° | 0.1° |
| NAH | CAC | CAB | CAD | 179.9° | 179.8° |
| NAH | CAC | CAB | CAG | 179.8° | 180.0° |
| NAH | CAC | CAD | CAE | 179.8° | 179.8° |
| NAH | CAC | CAD | H15 | 0.2° | 0.1° |
| CAS | CAX | CAW | H8 | 180.0° | 179.9° |
| CAS | CAX | CAW | CAV | 0.7° | 0.0° |
| CAX | CAS | CAT | CAU | 0.6° | 0.4° |
| CAS | CAX | CAW | H7 | 179.3° | 179.9° |
| CAX | CAS | CAT | H10 | 179.4° | 180.0° |
| CAW | CAX | CAS | CAT | 0.6° | 0.2° |
| CAX | CAW | CAV | H7 | 180.0° | 179.9° |
| CAX | CAW | CAV | CAU | 0.7° | 0.0° |
| CAX | CAW | CAV | NAY | 179.7° | 179.8° |
| CAS | CAT | CAU | H10 | 180.0° | 179.6° |
| CAS | CAT | CAU | CAV | 0.5° | 0.4° |
| CAT | CAS | CAX | H8 | 179.3° | 179.7° |
| CAS | CAT | CAU | H9 | 179.5° | 179.5° |
| OBA | CAZ | NAY | CAV | 1.2° | 0.0° |
| OBA | CAZ | NAY | NBB | 178.9° | 179.7° |
| OBA | CAZ | NAY | CBD | 179.1° | 179.8° |
| OBA | CAZ | NBB | CBC | 179.2° | 180.0° |
| OBA | CAZ | NBB | H3 | 0.8° | 0.0° |
| CAW | CAV | CAU | CAT | 0.5° | 0.2° |
| CAW | CAV | CAU | NAY | 179.0° | 179.7° |
| CAW | CAV | NAY | CAZ | 94.1° | 67.2° |
| CAW | CAV | NAY | CBD | 85.5° | 112.6° |
| CAV | CAW | CAX | H8 | 179.2° | 179.9° |
| CAW | CAV | CAU | H9 | 179.4° | 179.7° |
| CAT | CAU | CAV | H9 | 180.0° | 180.0° |
| CAT | CAU | CAV | NAY | 179.5° | 180.0° |
| CAC | CAB | CAG | CAF | 0.3° | 0.1° |
| CAB | CAC | CAD | CAE | 0.1° | 0.5° |
| CAC | CAB | CAG | H12 | 179.7° | 180.0° |
| CAB | CAC | CAD | H15 | 179.9° | 179.7° |
| CAG | CAB | CAC | CAD | 0.1° | 0.2° |
| CAB | CAG | CAF | H12 | 180.0° | 179.9° |
| CAB | CAG | CAF | CAE | 0.5° | 0.0° |
| CAB | CAG | CAF | H13 | 179.5° | 180.0° |
| CAC | CAD | CAE | H15 | 180.0° | 179.8° |
| CAC | CAD | CAE | CAF | 0.2° | 0.5° |
| CAC | CAD | CAE | H14 | 179.8° | 179.7° |
| CAU | CAV | NAY | CAZ | 86.9° | 113.1° |
| CAU | CAV | NAY | CBD | 93.5° | 67.1° |
| CAU | CAV | CAW | H7 | 179.3° | 180.0° |
| CAV | CAU | CAT | H10 | 179.5° | 180.0° |
| CAV | NAY | CAZ | CBD | 179.7° | 179.8° |
| CAV | NAY | CAZ | NBB | 179.8° | 179.7° |
| CAV | NAY | CBD | CBC | 179.7° | 179.7° |
| CAV | NAY | CBD | CBE | 1.0° | 0.1° |
| NAY | CAV | CAW | H7 | 0.4° | 0.3° |
| NAY | CAV | CAU | H9 | 0.5° | 0.0° |
| NAY | CAZ | NBB | CBC | 0.2° | 0.3° |
| CAZ | NAY | CBD | CBC | 0.0° | 0.4° |
| CAZ | NAY | CBD | CBE | 179.3° | 180.0° |
| NAY | CAZ | NBB | H3 | 179.8° | 179.8° |
| NBB | CAZ | NAY | CBD | 0.2° | 0.4° |
| CAZ | NBB | CBC | H3 | 180.0° | 180.0° |
| CAZ | NBB | CBC | CBD | 0.2° | 0.0° |
| CAZ | NBB | CBC | CBH | 179.8° | 180.0° |
| NAY | CBD | CBC | NBB | 0.1° | 0.3° |
| NAY | CBD | CBC | CBE | 179.4° | 179.7° |
| NAY | CBD | CBC | CBH | 179.8° | 179.7° |
| NAY | CBD | CBE | CBF | 179.9° | 179.6° |
| NAY | CBD | CBE | H6 | 0.1° | 0.5° |
| CAG | CAF | CAE | CAD | 0.4° | 0.2° |
| CAG | CAF | CAE | H13 | 180.0° | 179.9° |
| CAG | CAF | CAE | H14 | 179.6° | 180.0° |
| CAD | CAE | CAF | H14 | 180.0° | 179.8° |
| CAD | CAE | CAF | H13 | 179.6° | 179.7° |
| NBB | CBC | CBD | CBH | 179.7° | 180.0° |
| NBB | CBC | CBD | CBE | 179.2° | 179.9° |
| NBB | CBC | CBH | CBG | 179.9° | 179.9° |
| NBB | CBC | CBH | H4 | 0.1° | 0.0° |
| CBC | CBD | CBE | CBF | 0.7° | 0.1° |
| CBD | CBC | CBH | CBG | 0.2° | 0.0° |
| CBD | CBC | NBB | H3 | 179.8° | 180.0° |
| CBD | CBC | CBH | H4 | 179.8° | 180.0° |
| CBC | CBD | CBE | H6 | 179.3° | 180.0° |
| CBE | CBD | CBC | CBH | 0.4° | 0.1° |
| CBD | CBE | CBF | H6 | 180.0° | 179.9° |
| CBD | CBE | CBF | CBG | 0.2° | 0.1° |
| CBD | CBE | CBF | H5 | 179.8° | 179.9° |
| CAE | CAF | CAG | H12 | 179.5° | 180.0° |
| CAF | CAE | CAD | H15 | 179.8° | 179.7° |
| CBC | CBH | CBG | H4 | 180.0° | 179.9° |
| CBC | CBH | CBG | CBF | 0.7° | 0.1° |
| CBC | CBH | CBG | CBI | 179.6° | 180.0° |
| CBH | CBC | NBB | H3 | 0.2° | 0.1° |
| CBE | CBF | CBG | CBH | 0.5° | 0.1° |
| CBE | CBF | CBG | H5 | 180.0° | 180.0° |
| CBE | CBF | CBG | CBI | 179.8° | 180.0° |
| CBH | CBG | CBF | CBI | 179.7° | 180.0° |
| CBH | CBG | CBI | NBJ | 172.1° | 46.1° |
| CBH | CBG | CBF | H5 | 179.5° | 179.9° |
| CBF | CBG | CBI | NBJ | 7.6° | 133.9° |
| CBF | CBG | CBH | H4 | 179.3° | 180.0° |
| CBG | CBF | CBE | H6 | 179.8° | 180.0° |
| CBI | CBG | CBH | H4 | 0.4° | 0.0° |
| CBI | CBG | CBF | H5 | 0.2° | 0.0° |
| H1 | C5 | C6 | H2 | 0.9° | 0.0° |
| H5 | CBF | CBE | H6 | 0.2° | 0.1° |
| H7 | CAW | CAX | H8 | 0.7° | 0.0° |
| H9 | CAU | CAT | H10 | 0.5° | 0.1° |
| H12 | CAG | CAF | H13 | 0.5° | 0.1° |
| H13 | CAF | CAE | H14 | 0.4° | 0.1° |
| H14 | CAE | CAD | H15 | 0.2° | 0.1° |
