29H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAI | sing | 1.37Å | 1.33Å | |
| CAI | NAH | sing | 1.36Å | 1.41Å | |
| CAI | NAG | doub | 1.31Å | 1.33Å | |
| NAH | CAJ | sing | 1.35Å | 1.39Å | |
| NAG | C4 | sing | 1.34Å | 1.34Å | |
| CAJ | OAB | doub | 1.22Å | 1.24Å | |
| CAJ | C5 | sing | 1.47Å | 1.39Å | |
| C4 | C5 | doub | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.41Å | Aromatic |
| NAH | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| NAA | H4 | sing | 0.97Å | 1.00Å | |
| NAA | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAI | NAH | 120.6° | 118.4° |
| NAA | CAI | NAG | 118.7° | 118.4° |
| CAI | NAA | H4 | 120.0° | 120.0° |
| CAI | NAA | H5 | 120.0° | 120.1° |
| NAH | CAI | NAG | 120.8° | 123.2° |
| CAI | NAH | CAJ | 119.3° | 120.4° |
| CAI | NAH | H1 | 120.3° | 119.7° |
| CAI | NAG | C4 | 121.5° | 121.6° |
| NAH | CAJ | OAB | 119.6° | 121.4° |
| NAH | CAJ | C5 | 118.1° | 117.3° |
| CAJ | NAH | H1 | 120.4° | 119.8° |
| NAG | C4 | C5 | 120.0° | 119.1° |
| NAG | C4 | N3 | 118.3° | 122.5° |
| OAB | CAJ | C5 | 122.2° | 121.3° |
| CAJ | C5 | C4 | 120.2° | 118.4° |
| CAJ | C5 | C6 | 119.7° | 122.8° |
| C5 | C4 | N3 | 121.7° | 118.5° |
| C4 | C5 | C6 | 120.1° | 118.8° |
| C4 | N3 | C2 | 120.0° | 120.2° |
| C5 | C6 | N1 | 119.0° | 118.3° |
| C5 | C6 | H2 | 120.5° | 120.9° |
| N3 | C2 | N1 | 119.4° | 122.8° |
| N3 | C2 | H3 | 120.3° | 118.6° |
| C6 | N1 | C2 | 119.9° | 121.4° |
| N1 | C6 | H2 | 120.5° | 120.8° |
| N1 | C2 | H3 | 120.3° | 118.6° |
| H4 | NAA | H5 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAI | NAH | NAG | 179.3° | 179.4° |
| NAA | CAI | NAH | CAJ | 179.7° | 180.0° |
| NAA | CAI | NAG | C4 | 179.9° | 180.0° |
| NAA | CAI | NAH | H1 | 0.3° | 0.3° |
| CAI | NAA | H4 | H5 | 180.0° | 180.0° |
| CAI | NAH | CAJ | H1 | 180.0° | 179.7° |
| NAH | CAI | NAG | C4 | 0.8° | 0.6° |
| CAI | NAH | CAJ | OAB | 179.5° | 179.7° |
| CAI | NAH | CAJ | C5 | 0.1° | 0.3° |
| NAH | CAI | NAA | H4 | 179.3° | 0.0° |
| NAH | CAI | NAA | H5 | 0.7° | 180.0° |
| NAG | CAI | NAH | CAJ | 0.4° | 0.6° |
| CAI | NAG | C4 | C5 | 0.7° | 0.3° |
| CAI | NAG | C4 | N3 | 179.7° | 179.7° |
| NAG | CAI | NAH | H1 | 179.6° | 179.7° |
| NAG | CAI | NAA | H4 | 0.0° | 179.5° |
| NAG | CAI | NAA | H5 | 180.0° | 0.5° |
| NAH | CAJ | OAB | C5 | 179.4° | 180.0° |
| NAH | CAJ | C5 | C4 | 0.2° | 0.0° |
| NAH | CAJ | C5 | C6 | 179.8° | 179.9° |
| NAG | C4 | C5 | CAJ | 0.2° | 0.0° |
| NAG | C4 | C5 | N3 | 179.0° | 180.0° |
| NAG | C4 | C5 | C6 | 179.8° | 180.0° |
| NAG | C4 | N3 | C2 | 180.0° | 179.9° |
| OAB | CAJ | C5 | C4 | 179.6° | 179.9° |
| OAB | CAJ | C5 | C6 | 0.4° | 0.0° |
| OAB | CAJ | NAH | H1 | 0.5° | 0.0° |
| CAJ | C5 | C4 | C6 | 180.0° | 179.9° |
| CAJ | C5 | C4 | N3 | 179.2° | 180.0° |
| CAJ | C5 | C6 | N1 | 179.5° | 179.9° |
| C5 | CAJ | NAH | H1 | 179.9° | 180.0° |
| CAJ | C5 | C6 | H2 | 0.5° | 0.1° |
| C5 | C4 | N3 | C2 | 1.0° | 0.1° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| N3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C4 | N3 | C2 | N1 | 0.9° | 0.1° |
| C4 | N3 | C2 | H3 | 179.1° | 180.0° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.0° |
| N3 | C2 | N1 | H3 | 180.0° | 179.9° |
| C6 | N1 | C2 | H3 | 179.4° | 179.9° |
| C2 | N1 | C6 | H2 | 179.6° | 179.9° |
