N3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| N9 | C8 | sing | 1.40Å | 1.42Å | |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| C7 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | doub | 1.21Å | 1.23Å | |
| C5 | C15 | doub | 1.41Å | 1.34Å | Aromatic |
| C5 | O4 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C2 | sing | 1.46Å | 1.38Å | Aromatic |
| O4 | N3 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| N9 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C10 | 112.5° | 109.5° |
| C13 | C12 | H21 | 108.7° | 109.4° |
| C13 | C12 | H25 | 108.7° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C12 | C13 | H22 | 109.5° | 109.5° |
| C12 | C10 | N9 | 116.9° | 120.0° |
| C12 | C10 | O11 | 120.5° | 120.0° |
| C10 | C12 | H21 | 108.7° | 109.5° |
| C10 | C12 | H25 | 108.7° | 109.5° |
| C8 | N9 | C10 | 124.6° | 120.0° |
| N9 | C8 | C7 | 124.1° | 120.4° |
| N9 | C8 | C14 | 117.0° | 120.4° |
| C8 | N9 | H20 | 117.7° | 120.0° |
| N9 | C10 | O11 | 122.6° | 120.0° |
| C10 | N9 | H20 | 117.7° | 120.0° |
| N6 | C7 | C8 | 123.0° | 121.4° |
| C7 | N6 | C5 | 114.6° | 121.8° |
| N6 | C7 | H19 | 118.5° | 119.3° |
| C7 | C8 | C14 | 118.9° | 119.2° |
| C8 | C7 | H19 | 118.5° | 119.3° |
| N6 | C5 | C15 | 127.4° | 120.1° |
| N6 | C5 | O4 | 124.1° | 133.0° |
| C8 | C14 | C15 | 118.4° | 118.1° |
| C8 | C14 | H24 | 120.8° | 121.0° |
| C15 | C5 | O4 | 108.5° | 106.9° |
| C5 | C15 | C14 | 117.6° | 119.4° |
| C5 | C15 | C2 | 107.0° | 106.6° |
| C5 | O4 | N3 | 107.3° | 109.4° |
| C14 | C15 | C2 | 135.4° | 134.0° |
| C15 | C14 | H24 | 120.8° | 121.0° |
| C15 | C2 | N3 | 111.3° | 107.3° |
| C15 | C2 | C1 | 127.7° | 126.3° |
| O4 | N3 | C2 | 105.9° | 109.8° |
| N3 | C2 | C1 | 120.9° | 126.4° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.4° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H21 | C12 | H25 | 109.5° | 109.5° |
| H23 | C13 | H1 | 109.5° | 109.5° |
| H23 | C13 | H22 | 109.4° | 109.5° |
| H1 | C13 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C10 | H21 | 120.4° | 120.0° |
| C13 | C12 | C10 | H25 | 120.5° | 120.0° |
| C13 | C12 | C10 | N9 | 150.9° | 180.0° |
| C13 | C12 | C10 | O11 | 29.1° | 0.1° |
| C13 | C12 | H21 | H25 | 118.6° | 120.0° |
| C12 | C13 | H23 | H1 | 120.0° | 120.0° |
| C12 | C13 | H23 | H22 | 120.0° | 120.0° |
| C12 | C13 | H1 | H22 | 120.0° | 120.0° |
| C12 | C10 | N9 | C8 | 163.6° | 175.3° |
| C12 | C10 | N9 | O11 | 179.9° | 179.9° |
| C10 | C12 | H21 | H25 | 118.6° | 120.1° |
| C10 | C12 | C13 | H23 | 180.0° | 60.0° |
| C10 | C12 | C13 | H1 | 60.0° | 60.0° |
| C10 | C12 | C13 | H22 | 60.0° | 180.0° |
| C12 | C10 | N9 | H20 | 16.4° | 4.8° |
| C8 | N9 | C10 | H20 | 180.0° | 179.9° |
| N9 | C8 | C7 | N6 | 179.9° | 180.0° |
| N9 | C8 | C7 | C14 | 179.9° | 180.0° |
| C8 | N9 | C10 | O11 | 16.4° | 4.6° |
| N9 | C8 | C14 | C15 | 179.9° | 180.0° |
| N9 | C8 | C7 | H19 | 0.1° | 0.0° |
| N9 | C8 | C14 | H24 | 0.1° | 0.0° |
| C10 | N9 | C8 | C7 | 163.4° | 145.1° |
| C10 | N9 | C8 | C14 | 16.7° | 34.9° |
| N9 | C10 | C12 | H21 | 30.5° | 60.1° |
| N9 | C10 | C12 | H25 | 88.6° | 60.0° |
| N6 | C7 | C8 | H19 | 180.0° | 180.0° |
| N6 | C7 | C8 | C14 | 0.0° | 0.0° |
| C7 | N6 | C5 | C15 | 0.0° | 0.0° |
| C7 | N6 | C5 | O4 | 180.0° | 179.6° |
| C8 | C7 | N6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C14 | C15 | 0.0° | 0.0° |
| C7 | C8 | C14 | H24 | 180.0° | 180.0° |
| C7 | C8 | N9 | H20 | 16.6° | 35.0° |
| N6 | C5 | C15 | O4 | 180.0° | 179.7° |
| N6 | C5 | C15 | C14 | 0.0° | 0.0° |
| N6 | C5 | C15 | C2 | 180.0° | 180.0° |
| N6 | C5 | O4 | N3 | 180.0° | 179.9° |
| C5 | N6 | C7 | H19 | 180.0° | 180.0° |
| C8 | C14 | C15 | C5 | 0.0° | 0.0° |
| C8 | C14 | C15 | H24 | 180.0° | 180.0° |
| C8 | C14 | C15 | C2 | 180.0° | 180.0° |
| C14 | C8 | C7 | H19 | 180.0° | 180.0° |
| C14 | C8 | N9 | H20 | 163.3° | 145.0° |
| O11 | C10 | C12 | H21 | 149.6° | 120.0° |
| O11 | C10 | C12 | H25 | 91.3° | 120.0° |
| O11 | C10 | N9 | H20 | 163.6° | 175.3° |
| C5 | C15 | C14 | C2 | 180.0° | 179.9° |
| C15 | C5 | O4 | N3 | 0.1° | 0.4° |
| C5 | C15 | C2 | N3 | 0.0° | 0.0° |
| C5 | C15 | C2 | C1 | 180.0° | 179.7° |
| C5 | C15 | C14 | H24 | 180.0° | 180.0° |
| O4 | C5 | C15 | C14 | 180.0° | 179.7° |
| O4 | C5 | C15 | C2 | 0.0° | 0.3° |
| C5 | O4 | N3 | C2 | 0.1° | 0.5° |
| C14 | C15 | C2 | N3 | 180.0° | 180.0° |
| C14 | C15 | C2 | C1 | 0.1° | 0.3° |
| C15 | C2 | N3 | O4 | 0.1° | 0.3° |
| C15 | C2 | N3 | C1 | 180.0° | 179.7° |
| C15 | C2 | C1 | H16 | 180.0° | 89.7° |
| C15 | C2 | C1 | H17 | 60.0° | 30.3° |
| C15 | C2 | C1 | H18 | 60.0° | 150.3° |
| C2 | C15 | C14 | H24 | 0.0° | 0.1° |
| O4 | N3 | C2 | C1 | 179.9° | 180.0° |
| N3 | C2 | C1 | H16 | 0.0° | 90.0° |
| N3 | C2 | C1 | H17 | 120.0° | 150.1° |
| N3 | C2 | C1 | H18 | 120.0° | 30.1° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
| H21 | C12 | C13 | H23 | 59.6° | 180.0° |
| H21 | C12 | C13 | H1 | 60.5° | 60.0° |
| H21 | C12 | C13 | H22 | 179.5° | 60.0° |
| H25 | C12 | C13 | H23 | 59.5° | 60.0° |
| H25 | C12 | C13 | H1 | 179.5° | 180.0° |
| H25 | C12 | C13 | H22 | 60.4° | 60.0° |
| H23 | C13 | H1 | H22 | 120.0° | 120.0° |
