E1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | CAV | doub | 1.46Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | CAY | doub | 1.46Å | 1.48Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CAD | CAA | trip | 1.17Å | 1.20Å | |
| CAA | HAA | sing | 1.05Å | 1.06Å | |
| CAR | OAB | sing | 1.35Å | 1.26Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | CAR | doub | 1.21Å | 1.26Å | |
| CAS | CAD | sing | 1.43Å | 1.48Å | |
| CAH | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAS | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAT | CAH | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | CAI | doub | 1.36Å | 1.40Å | Aromatic |
| CAI | CAU | sing | 1.40Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAY | sing | 1.40Å | 1.42Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAT | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAL | CAS | sing | 1.39Å | 1.37Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAU | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAM | sing | 1.40Å | 1.43Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAW | NAP | doub | 1.34Å | 1.37Å | Aromatic |
| CAV | NAP | sing | 1.31Å | 1.34Å | Aromatic |
| CAV | NAQ | sing | 1.38Å | 1.41Å | |
| NAQ | CAT | sing | 1.40Å | 1.41Å | |
| NAQ | HNAQ | sing | 0.97Å | 1.00Å | |
| CAU | CAR | sing | 1.48Å | 1.50Å | |
| CAY | CAW | sing | 1.42Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 120.5° | 121.5° |
| N1 | C6 | C5 | 119.8° | 118.1° |
| N1 | C6 | H6 | 120.1° | 120.9° |
| N1 | C2 | N3 | 121.3° | 122.8° |
| N1 | C2 | H2 | 119.4° | 118.6° |
| N3 | C2 | H2 | 119.4° | 118.6° |
| C2 | N3 | C4 | 120.7° | 120.1° |
| N3 | C4 | C5 | 119.6° | 118.7° |
| N3 | C4 | CAV | 122.4° | 122.8° |
| C5 | C4 | CAV | 118.0° | 118.5° |
| C4 | C5 | C6 | 118.2° | 118.7° |
| C4 | C5 | CAY | 118.1° | 117.9° |
| C4 | CAV | NAP | 122.2° | 120.7° |
| C4 | CAV | NAQ | 125.0° | 119.6° |
| C6 | C5 | CAY | 123.8° | 123.4° |
| C5 | C6 | H6 | 120.1° | 120.9° |
| C5 | CAY | CAJ | 120.3° | 121.3° |
| C5 | CAY | CAW | 120.7° | 118.5° |
| CAD | CAA | HAA | 180.0° | 179.9° |
| CAA | CAD | CAS | 179.9° | 179.9° |
| CAR | OAB | HOAB | 109.5° | 117.0° |
| OAB | CAR | OAC | 138.9° | 120.0° |
| OAB | CAR | CAU | 110.9° | 120.0° |
| OAC | CAR | CAU | 109.9° | 120.0° |
| CAD | CAS | CAG | 122.3° | 120.1° |
| CAD | CAS | CAL | 117.9° | 120.1° |
| CAH | CAE | CAG | 120.7° | 120.3° |
| CAH | CAE | HAE | 119.7° | 119.9° |
| CAE | CAH | CAT | 118.6° | 120.2° |
| CAE | CAH | HAH | 120.7° | 119.9° |
| CAG | CAE | HAE | 119.6° | 119.8° |
| CAE | CAG | CAS | 119.7° | 120.0° |
| CAE | CAG | HAG | 120.2° | 120.1° |
| CAS | CAG | HAG | 120.2° | 120.0° |
| CAG | CAS | CAL | 119.9° | 119.8° |
| CAT | CAH | HAH | 120.7° | 119.9° |
| CAH | CAT | CAL | 120.9° | 119.9° |
| CAH | CAT | NAQ | 124.3° | 120.0° |
| CAJ | CAI | CAU | 121.8° | 120.4° |
| CAJ | CAI | HAI | 119.1° | 119.8° |
| CAI | CAJ | CAY | 118.9° | 120.3° |
| CAI | CAJ | HAJ | 120.5° | 119.9° |
| CAU | CAI | HAI | 119.1° | 119.8° |
| CAI | CAU | CAM | 119.3° | 120.5° |
| CAI | CAU | CAR | 120.6° | 119.7° |
| CAY | CAJ | HAJ | 120.6° | 119.9° |
| CAJ | CAY | CAW | 119.0° | 120.2° |
| CAT | CAL | CAS | 120.1° | 119.8° |
| CAT | CAL | HAL | 120.0° | 120.0° |
| CAL | CAT | NAQ | 114.8° | 120.0° |
| CAS | CAL | HAL | 119.9° | 120.2° |
| CAU | CAM | CAW | 118.7° | 119.8° |
| CAU | CAM | HAM | 120.7° | 120.1° |
| CAM | CAU | CAR | 120.1° | 119.8° |
| CAW | CAM | HAM | 120.6° | 120.1° |
| CAM | CAW | NAP | 119.0° | 120.0° |
| CAM | CAW | CAY | 122.2° | 119.0° |
| CAW | NAP | CAV | 122.2° | 123.5° |
| NAP | CAW | CAY | 118.8° | 121.0° |
| NAP | CAV | NAQ | 112.8° | 119.7° |
| CAV | NAQ | CAT | 146.5° | 119.9° |
| CAV | NAQ | HNAQ | 106.7° | 120.0° |
| CAT | NAQ | HNAQ | 106.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| C6 | N1 | C2 | H2 | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | CAY | 179.6° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | H6 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | CAV | 179.7° | 180.0° |
| H2 | C2 | N3 | C4 | 179.7° | 180.0° |
| N3 | C4 | C5 | CAV | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | CAY | 179.7° | 180.0° |
| N3 | C4 | CAV | NAP | 179.4° | 180.0° |
| N3 | C4 | CAV | NAQ | 1.3° | 0.0° |
| C4 | C5 | C6 | CAY | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C4 | C5 | CAY | CAJ | 179.5° | 180.0° |
| C5 | C4 | CAV | NAP | 0.9° | 0.0° |
| C5 | C4 | CAV | NAQ | 178.3° | 180.0° |
| C4 | C5 | CAY | CAW | 0.8° | 0.0° |
| CAV | C4 | C5 | C6 | 179.7° | 180.0° |
| CAV | C4 | C5 | CAY | 0.1° | 0.0° |
| C4 | CAV | NAP | CAW | 0.8° | 0.0° |
| C4 | CAV | NAP | NAQ | 179.4° | 180.0° |
| C4 | CAV | NAQ | CAT | 176.9° | 174.5° |
| C4 | CAV | NAQ | HNAQ | 3.1° | 5.6° |
| C6 | C5 | CAY | CAJ | 0.7° | 0.0° |
| C6 | C5 | CAY | CAW | 179.3° | 180.0° |
| CAY | C5 | C6 | H6 | 0.4° | 0.1° |
| C5 | CAY | CAJ | CAI | 179.8° | 180.0° |
| C5 | CAY | CAJ | CAW | 178.7° | 180.0° |
| C5 | CAY | CAJ | HAJ | 0.3° | 0.0° |
| C5 | CAY | CAW | CAM | 179.7° | 180.0° |
| C5 | CAY | CAW | NAP | 1.0° | 0.0° |
| CAA | CAD | CAS | CAG | 125.7° | 146.7° |
| CAA | CAD | CAS | CAL | 53.6° | 32.7° |
| HAA | CAA | CAD | CAS | 138.3° | 175.9° |
| OAB | CAR | OAC | CAU | 173.3° | 179.9° |
| OAB | CAR | CAU | CAI | 168.1° | 0.1° |
| OAB | CAR | CAU | CAM | 13.6° | 180.0° |
| HOAB | OAB | CAR | OAC | 0.0° | 0.1° |
| HOAB | OAB | CAR | CAU | 173.3° | 180.0° |
| OAC | CAR | CAU | CAI | 16.6° | 180.0° |
| OAC | CAR | CAU | CAM | 161.7° | 0.1° |
| CAD | CAS | CAG | CAE | 179.9° | 179.5° |
| CAD | CAS | CAG | CAL | 179.2° | 179.4° |
| CAD | CAS | CAG | HAG | 0.1° | 0.5° |
| CAD | CAS | CAL | CAT | 179.8° | 180.0° |
| CAD | CAS | CAL | HAL | 0.2° | 0.0° |
| CAH | CAE | CAG | HAE | 180.0° | 179.7° |
| CAH | CAE | CAG | CAS | 0.7° | 0.3° |
| CAH | CAE | CAG | HAG | 179.3° | 179.8° |
| CAE | CAH | CAT | HAH | 180.0° | 179.9° |
| CAE | CAH | CAT | CAL | 0.1° | 0.5° |
| CAE | CAH | CAT | NAQ | 179.6° | 180.0° |
| CAE | CAG | CAS | HAG | 180.0° | 179.9° |
| CAG | CAE | CAH | CAT | 0.2° | 0.0° |
| CAG | CAE | CAH | HAH | 179.8° | 180.0° |
| CAE | CAG | CAS | CAL | 0.9° | 0.0° |
| HAE | CAE | CAG | CAS | 179.3° | 180.0° |
| HAE | CAE | CAG | HAG | 0.7° | 0.1° |
| HAE | CAE | CAH | CAT | 179.8° | 179.7° |
| HAE | CAE | CAH | HAH | 0.2° | 0.3° |
| CAG | CAS | CAL | CAT | 0.5° | 0.6° |
| CAG | CAS | CAL | HAL | 179.5° | 179.5° |
| HAG | CAG | CAS | CAL | 179.1° | 179.9° |
| CAH | CAT | CAL | NAQ | 179.8° | 179.4° |
| CAH | CAT | CAL | CAS | 0.0° | 0.8° |
| CAH | CAT | CAL | HAL | 180.0° | 179.2° |
| CAH | CAT | NAQ | CAV | 155.1° | 146.8° |
| CAH | CAT | NAQ | HNAQ | 24.9° | 33.1° |
| HAH | CAH | CAT | CAL | 179.9° | 179.4° |
| HAH | CAH | CAT | NAQ | 0.3° | 0.0° |
| CAJ | CAI | CAU | HAI | 180.0° | 180.0° |
| CAI | CAJ | CAY | HAJ | 180.0° | 180.0° |
| CAJ | CAI | CAU | CAM | 1.0° | 0.1° |
| CAJ | CAI | CAU | CAR | 179.4° | 180.0° |
| CAI | CAJ | CAY | CAW | 1.1° | 0.0° |
| CAU | CAI | CAJ | CAY | 1.1° | 0.0° |
| CAU | CAI | CAJ | HAJ | 178.9° | 180.0° |
| CAI | CAU | CAM | CAR | 178.4° | 179.9° |
| CAI | CAU | CAM | CAW | 0.9° | 0.2° |
| CAI | CAU | CAM | HAM | 179.1° | 180.0° |
| HAI | CAI | CAJ | CAY | 178.9° | 180.0° |
| HAI | CAI | CAJ | HAJ | 1.1° | 0.0° |
| HAI | CAI | CAU | CAM | 179.0° | 179.9° |
| HAI | CAI | CAU | CAR | 0.7° | 0.0° |
| CAJ | CAY | CAW | CAM | 1.0° | 0.0° |
| CAJ | CAY | CAW | NAP | 179.6° | 180.0° |
| HAJ | CAJ | CAY | CAW | 178.9° | 180.0° |
| CAT | CAL | CAS | HAL | 180.0° | 180.0° |
| CAL | CAT | NAQ | CAV | 24.7° | 33.8° |
| CAL | CAT | NAQ | HNAQ | 155.3° | 146.3° |
| CAS | CAL | CAT | NAQ | 179.8° | 179.7° |
| HAL | CAL | CAT | NAQ | 0.2° | 0.2° |
| CAU | CAM | CAW | HAM | 180.0° | 179.8° |
| CAU | CAM | CAW | NAP | 179.7° | 179.9° |
| CAU | CAM | CAW | CAY | 0.9° | 0.2° |
| CAM | CAW | NAP | CAY | 179.4° | 180.0° |
| CAM | CAW | NAP | CAV | 179.5° | 180.0° |
| CAW | CAM | CAU | CAR | 179.2° | 179.9° |
| HAM | CAM | CAW | NAP | 0.3° | 0.1° |
| HAM | CAM | CAU | CAR | 0.8° | 0.1° |
| HAM | CAM | CAW | CAY | 179.1° | 180.0° |
| CAW | NAP | CAV | NAQ | 178.5° | 179.9° |
| NAP | CAV | NAQ | CAT | 3.8° | 5.5° |
| NAP | CAV | NAQ | HNAQ | 176.3° | 174.4° |
| CAV | NAP | CAW | CAY | 0.1° | 0.0° |
| CAV | NAQ | CAT | HNAQ | 180.0° | 180.0° |
