I3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| O2 | C3 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | N9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C17 | sing | 1.46Å | 1.52Å | |
| C10 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O14 | sing | 1.34Å | 1.25Å | |
| C13 | O15 | doub | 1.21Å | 1.25Å | |
| O14 | HXT | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.51Å | 1.58Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11 | 125.6° | 109.5° |
| O2 | C1 | H12 | 106.6° | 109.5° |
| O2 | C1 | H13 | 106.6° | 109.5° |
| C1 | O2 | C3 | 125.6° | 106.8° |
| H11 | C1 | H12 | 106.5° | 109.5° |
| H11 | C1 | H13 | 106.5° | 109.5° |
| H12 | C1 | H13 | 103.0° | 109.4° |
| O2 | C3 | C4 | 123.2° | 119.9° |
| O2 | C3 | C8 | 119.6° | 119.9° |
| C4 | C3 | C8 | 117.2° | 120.3° |
| C3 | C4 | C5 | 123.6° | 119.5° |
| C3 | C4 | H4 | 118.0° | 120.2° |
| C3 | C8 | C7 | 120.1° | 120.6° |
| C3 | C8 | H8 | 119.9° | 119.7° |
| C5 | C4 | H4 | 118.4° | 120.3° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C4 | C5 | C11 | 131.4° | 133.9° |
| C6 | C5 | C11 | 109.2° | 106.1° |
| C5 | C6 | C7 | 117.6° | 119.5° |
| C5 | C6 | N9 | 108.6° | 107.1° |
| C5 | C11 | C10 | 104.5° | 107.0° |
| C5 | C11 | C12 | 129.0° | 126.5° |
| C7 | C6 | N9 | 133.8° | 133.4° |
| C6 | C7 | C8 | 122.1° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C6 | N9 | C10 | 105.6° | 109.8° |
| C6 | N9 | C17 | 125.4° | 125.1° |
| C8 | C7 | H7 | 118.5° | 120.0° |
| C7 | C8 | H8 | 120.1° | 119.7° |
| C10 | N9 | C17 | 129.1° | 125.1° |
| N9 | C10 | C11 | 112.2° | 110.0° |
| N9 | C10 | C16 | 125.2° | 125.0° |
| N9 | C17 | C18 | 115.7° | 109.5° |
| N9 | C17 | H171 | 109.9° | 109.5° |
| N9 | C17 | H172 | 109.9° | 109.5° |
| C11 | C10 | C16 | 122.6° | 125.0° |
| C10 | C11 | C12 | 126.5° | 126.5° |
| C10 | C16 | H161 | 125.2° | 109.5° |
| C10 | C16 | H162 | 106.6° | 109.5° |
| C10 | C16 | H163 | 106.7° | 109.5° |
| C11 | C12 | C13 | 116.6° | 109.5° |
| C11 | C12 | H121 | 109.7° | 109.5° |
| C11 | C12 | H122 | 109.7° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.6° | 109.4° |
| C12 | C13 | O14 | 124.0° | 120.0° |
| C12 | C13 | O15 | 112.9° | 120.0° |
| H121 | C12 | H122 | 100.6° | 109.4° |
| O14 | C13 | O15 | 123.1° | 120.0° |
| C13 | O14 | HXT | 123.9° | 119.9° |
| H161 | C16 | H162 | 106.6° | 109.5° |
| H161 | C16 | H163 | 106.6° | 109.4° |
| H162 | C16 | H163 | 103.0° | 109.4° |
| C18 | C17 | H171 | 110.0° | 109.4° |
| C18 | C17 | H172 | 110.0° | 109.5° |
| C17 | C18 | C19 | 121.3° | 120.0° |
| C17 | C18 | C23 | 122.2° | 119.9° |
| H171 | C17 | H172 | 100.3° | 109.5° |
| C19 | C18 | C23 | 116.5° | 120.1° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C18 | C23 | C22 | 122.4° | 120.0° |
| C18 | C23 | H23 | 119.0° | 120.1° |
| C20 | C19 | H19 | 118.7° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C22 | C21 | H21 | 119.6° | 120.0° |
| C21 | C22 | C23 | 119.5° | 120.0° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C23 | C22 | H22 | 121.0° | 120.0° |
| C22 | C23 | H23 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11 | H12 | 125.3° | 120.0° |
| O2 | C1 | H11 | H13 | 125.3° | 120.0° |
| O2 | C1 | H12 | H13 | 112.0° | 119.9° |
| C1 | O2 | C3 | C4 | 5.1° | 179.8° |
| C1 | O2 | C3 | C8 | 174.1° | 0.0° |
| H11 | C1 | H12 | H13 | 111.9° | 120.0° |
| H11 | C1 | O2 | C3 | 180.0° | 60.0° |
| H12 | C1 | O2 | C3 | 54.7° | 180.0° |
| H13 | C1 | O2 | C3 | 54.7° | 60.1° |
| O2 | C3 | C4 | C8 | 179.2° | 179.7° |
| O2 | C3 | C4 | C5 | 179.8° | 179.8° |
| O2 | C3 | C4 | H4 | 0.2° | 0.1° |
| O2 | C3 | C8 | C7 | 179.8° | 180.0° |
| O2 | C3 | C8 | H8 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C3 | C4 | C5 | C11 | 179.7° | 179.7° |
| C4 | C3 | C8 | C7 | 0.6° | 0.3° |
| C4 | C3 | C8 | H8 | 179.4° | 179.8° |
| C8 | C3 | C4 | C5 | 0.6° | 0.4° |
| C8 | C3 | C4 | H4 | 179.4° | 179.7° |
| C3 | C8 | C7 | C6 | 0.5° | 0.0° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | H7 | 179.5° | 180.0° |
| C4 | C5 | C6 | C11 | 179.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | N9 | 180.0° | 179.8° |
| C4 | C5 | C11 | C10 | 180.0° | 179.8° |
| C4 | C5 | C11 | C12 | 0.9° | 0.1° |
| H4 | C4 | C5 | C6 | 179.6° | 179.7° |
| H4 | C4 | C5 | C11 | 0.3° | 0.1° |
| C5 | C6 | C7 | N9 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C5 | C6 | N9 | C10 | 0.2° | 0.0° |
| C5 | C6 | N9 | C17 | 179.5° | 179.9° |
| C6 | C5 | C11 | C10 | 0.6° | 0.1° |
| C6 | C5 | C11 | C12 | 179.7° | 180.0° |
| C11 | C5 | C6 | C7 | 179.7° | 179.9° |
| C11 | C5 | C6 | N9 | 0.5° | 0.0° |
| C5 | C11 | C10 | N9 | 0.5° | 0.0° |
| C5 | C11 | C10 | C12 | 179.1° | 179.9° |
| C5 | C11 | C10 | C16 | 179.7° | 180.0° |
| C5 | C11 | C12 | C13 | 43.0° | 90.0° |
| C5 | C11 | C12 | H121 | 168.3° | 30.1° |
| C5 | C11 | C12 | H122 | 82.2° | 150.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | N9 | C10 | 180.0° | 180.0° |
| C7 | C6 | N9 | C17 | 0.7° | 0.1° |
| N9 | C6 | C7 | C8 | 179.9° | 180.0° |
| N9 | C6 | C7 | H7 | 0.0° | 0.0° |
| C6 | N9 | C10 | C17 | 179.3° | 180.0° |
| C6 | N9 | C10 | C11 | 0.2° | 0.0° |
| C6 | N9 | C10 | C16 | 180.0° | 180.0° |
| C6 | N9 | C17 | C18 | 67.4° | 90.0° |
| C6 | N9 | C17 | H171 | 167.4° | 150.0° |
| C6 | N9 | C17 | H172 | 57.9° | 30.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| N9 | C10 | C11 | C16 | 179.8° | 180.0° |
| N9 | C10 | C11 | C12 | 179.6° | 180.0° |
| N9 | C10 | C16 | H161 | 180.0° | 90.0° |
| N9 | C10 | C16 | H162 | 54.8° | 150.0° |
| N9 | C10 | C16 | H163 | 54.8° | 30.0° |
| C10 | N9 | C17 | C18 | 111.8° | 90.0° |
| C10 | N9 | C17 | H171 | 13.5° | 30.0° |
| C10 | N9 | C17 | H172 | 122.9° | 150.0° |
| C17 | N9 | C10 | C11 | 179.1° | 180.0° |
| C17 | N9 | C10 | C16 | 0.7° | 0.0° |
| N9 | C17 | C18 | H171 | 125.2° | 120.0° |
| N9 | C17 | C18 | H172 | 125.3° | 120.0° |
| N9 | C17 | H171 | H172 | 115.7° | 120.0° |
| N9 | C17 | C18 | C19 | 33.5° | 90.0° |
| N9 | C17 | C18 | C23 | 146.2° | 90.3° |
| C10 | C11 | C12 | C13 | 135.8° | 90.0° |
| C10 | C11 | C12 | H121 | 10.6° | 150.0° |
| C10 | C11 | C12 | H122 | 99.0° | 30.0° |
| C11 | C10 | C16 | H161 | 0.2° | 90.0° |
| C11 | C10 | C16 | H162 | 125.4° | 30.0° |
| C11 | C10 | C16 | H163 | 125.0° | 150.0° |
| C16 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C16 | H161 | H162 | 125.2° | 120.0° |
| C10 | C16 | H161 | H163 | 125.3° | 120.0° |
| C10 | C16 | H162 | H163 | 112.1° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.5° | 120.0° |
| C11 | C12 | C13 | O14 | 55.8° | 180.0° |
| C11 | C12 | C13 | O15 | 121.4° | 0.0° |
| C13 | C12 | H121 | H122 | 115.4° | 119.9° |
| C12 | C13 | O14 | O15 | 177.0° | 180.0° |
| C12 | C13 | O14 | HXT | 180.0° | 180.0° |
| H121 | C12 | C13 | O14 | 69.4° | 60.0° |
| H121 | C12 | C13 | O15 | 113.3° | 120.0° |
| H122 | C12 | C13 | O14 | 178.9° | 60.0° |
| H122 | C12 | C13 | O15 | 3.8° | 120.0° |
| O15 | C13 | O14 | HXT | 3.0° | 0.0° |
| H161 | C16 | H162 | H163 | 112.1° | 119.9° |
| C18 | C17 | H171 | H172 | 115.8° | 120.0° |
| C17 | C18 | C19 | C23 | 179.7° | 179.7° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 0.3° | 0.0° |
| C17 | C18 | C23 | C22 | 179.8° | 179.8° |
| C17 | C18 | C23 | H23 | 0.2° | 0.3° |
| H171 | C17 | C18 | C19 | 91.7° | 30.0° |
| H171 | C17 | C18 | C23 | 88.6° | 149.7° |
| H172 | C17 | C18 | C19 | 158.8° | 150.0° |
| H172 | C17 | C18 | C23 | 20.9° | 29.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.5° |
| C19 | C18 | C23 | H23 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.0° | 0.3° |
| C23 | C18 | C19 | H19 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 0.0° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 180.0° | 179.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| H21 | C21 | C22 | C23 | 179.9° | 179.8° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 0.0° | 0.2° |
