83O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | N11 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | N10 | doub | 1.31Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| O9 | C7 | doub | 1.21Å | 1.25Å | |
| N11 | N10 | sing | 1.29Å | 1.43Å | Aromatic |
| C7 | C5 | sing | 1.51Å | 1.53Å | |
| C7 | O8 | sing | 1.34Å | 1.25Å | |
| C5 | N6 | sing | 1.47Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O8 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H4 | sing | 1.01Å | 1.00Å | |
| N6 | H5 | sing | 1.01Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 108.1° | 106.0° |
| N2 | C1 | N11 | 109.8° | 107.3° |
| N2 | C1 | H1 | 125.1° | 126.3° |
| C1 | N2 | H9 | 125.9° | 127.0° |
| N2 | C3 | C4 | 127.3° | 126.3° |
| N2 | C3 | N10 | 106.7° | 107.3° |
| C3 | N2 | H9 | 125.9° | 127.0° |
| C1 | N11 | N10 | 107.2° | 109.7° |
| N11 | C1 | H1 | 125.1° | 126.4° |
| C4 | C3 | N10 | 126.0° | 126.4° |
| C3 | C4 | C5 | 111.4° | 109.4° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | N10 | N11 | 108.1° | 109.7° |
| C4 | C5 | C7 | 107.5° | 109.5° |
| C4 | C5 | N6 | 113.5° | 109.5° |
| C4 | C5 | H3 | 107.9° | 109.5° |
| C5 | C4 | H7 | 109.0° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| O9 | C7 | C5 | 115.4° | 120.0° |
| O9 | C7 | O8 | 121.1° | 120.0° |
| C5 | C7 | O8 | 123.4° | 120.0° |
| C7 | C5 | N6 | 110.3° | 109.5° |
| C7 | C5 | H3 | 108.7° | 109.5° |
| C7 | O8 | H2 | 109.5° | 117.0° |
| N6 | C5 | H3 | 109.0° | 109.4° |
| C5 | N6 | H4 | 109.5° | 111.0° |
| C5 | N6 | H5 | 109.5° | 111.0° |
| H4 | N6 | H5 | 109.5° | 111.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | H9 | 180.0° | 179.9° |
| N2 | C1 | N11 | H1 | 180.0° | 179.6° |
| C1 | N2 | C3 | C4 | 176.3° | 179.7° |
| C1 | N2 | C3 | N10 | 1.9° | 0.3° |
| N2 | C1 | N11 | N10 | 2.2° | 0.3° |
| C3 | N2 | C1 | N11 | 2.6° | 0.0° |
| N2 | C3 | C4 | N10 | 177.9° | 179.4° |
| N2 | C3 | C4 | C5 | 155.0° | 125.6° |
| N2 | C3 | N10 | N11 | 0.6° | 0.5° |
| C3 | N2 | C1 | H1 | 177.4° | 179.7° |
| N2 | C3 | C4 | H7 | 34.7° | 114.5° |
| N2 | C3 | C4 | H8 | 84.8° | 5.5° |
| C1 | N11 | N10 | C3 | 1.0° | 0.5° |
| N11 | C1 | N2 | H9 | 177.4° | 180.0° |
| C3 | C4 | C5 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | H8 | 120.3° | 120.0° |
| C4 | C3 | N10 | N11 | 177.7° | 180.0° |
| C3 | C4 | C5 | C7 | 72.1° | 175.0° |
| C3 | C4 | C5 | N6 | 50.1° | 65.0° |
| C3 | C4 | C5 | H3 | 170.9° | 55.0° |
| C3 | C4 | H7 | H8 | 119.1° | 120.0° |
| C4 | C3 | N2 | H9 | 3.7° | 0.2° |
| N10 | C3 | C4 | C5 | 22.9° | 55.1° |
| N10 | C3 | C4 | H7 | 143.2° | 64.9° |
| N10 | C3 | C4 | H8 | 97.4° | 175.1° |
| N10 | C3 | N2 | H9 | 178.1° | 179.7° |
| C4 | C5 | C7 | O9 | 45.1° | 100.0° |
| C4 | C5 | C7 | N6 | 124.2° | 120.0° |
| C4 | C5 | C7 | H3 | 116.5° | 120.0° |
| C4 | C5 | C7 | O8 | 132.4° | 80.0° |
| C4 | C5 | N6 | H3 | 120.2° | 120.0° |
| C4 | C5 | N6 | H4 | 180.0° | 60.0° |
| C4 | C5 | N6 | H5 | 60.0° | 63.9° |
| C5 | C4 | H7 | H8 | 119.1° | 120.1° |
| O9 | C7 | C5 | O8 | 177.5° | 180.0° |
| O9 | C7 | C5 | N6 | 169.3° | 20.0° |
| O9 | C7 | O8 | H2 | 0.0° | 0.0° |
| O9 | C7 | C5 | H3 | 71.4° | 140.0° |
| N10 | N11 | C1 | H1 | 177.8° | 180.0° |
| C7 | C5 | N6 | H3 | 119.2° | 120.0° |
| C5 | C7 | O8 | H2 | 177.3° | 180.0° |
| C7 | C5 | N6 | H4 | 59.4° | 60.0° |
| C7 | C5 | N6 | H5 | 60.7° | 176.1° |
| C7 | C5 | C4 | H7 | 167.6° | 55.1° |
| C7 | C5 | C4 | H8 | 48.2° | 65.0° |
| O8 | C7 | C5 | N6 | 8.2° | 160.0° |
| O8 | C7 | C5 | H3 | 111.2° | 40.0° |
| C5 | N6 | H4 | H5 | 120.0° | 123.9° |
| N6 | C5 | C4 | H7 | 70.2° | 175.0° |
| N6 | C5 | C4 | H8 | 170.4° | 55.0° |
| H1 | C1 | N2 | H9 | 2.6° | 0.4° |
| H3 | C5 | N6 | H4 | 59.8° | 180.0° |
| H3 | C5 | N6 | H5 | 179.9° | 56.1° |
| H3 | C5 | C4 | H7 | 50.7° | 65.0° |
| H3 | C5 | C4 | H8 | 68.8° | 175.0° |
