2NI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.48Å | 1.52Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C13 | sing | 1.43Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | N1 | trip | 1.14Å | 1.15Å | |
| O1 | C14 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | N2 | sing | 1.46Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| N2 | C16 | sing | 1.46Å | 1.50Å | |
| N2 | C17 | sing | 1.35Å | 1.48Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | O2 | doub | 1.22Å | 1.25Å | |
| C17 | N3 | sing | 1.35Å | 1.44Å | |
| N3 | O3 | sing | 1.42Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.4° | 119.9° |
| C2 | C1 | H1 | 119.0° | 120.1° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | H2 | 119.2° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 118.1° | 119.9° |
| C1 | C6 | C7 | 120.9° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 118.1° | 120.2° |
| C2 | C3 | O1 | 120.7° | 119.9° |
| C4 | C3 | O1 | 121.2° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C3 | O1 | C14 | 115.1° | 106.8° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | C12 | 121.1° | 120.0° |
| C8 | C7 | C12 | 118.1° | 120.1° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C7 | C12 | C11 | 120.9° | 120.0° |
| C7 | C12 | H12 | 120.4° | 120.0° |
| C9 | C8 | H8 | 119.1° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C9 | C10 | C13 | 119.6° | 120.0° |
| C11 | C10 | C13 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C13 | N1 | 178.5° | 180.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 118.7° | 120.0° |
| O1 | C14 | C15 | 114.3° | 109.5° |
| O1 | C14 | H141 | 110.5° | 109.5° |
| O1 | C14 | H142 | 110.4° | 109.5° |
| C15 | C14 | H141 | 110.4° | 109.4° |
| C15 | C14 | H142 | 110.4° | 109.4° |
| C14 | C15 | N2 | 110.9° | 109.5° |
| C14 | C15 | H151 | 111.7° | 109.5° |
| C14 | C15 | H152 | 111.7° | 109.5° |
| H141 | C14 | H142 | 99.8° | 109.4° |
| N2 | C15 | H151 | 111.7° | 109.5° |
| N2 | C15 | H152 | 111.7° | 109.4° |
| C15 | N2 | C16 | 105.6° | 120.0° |
| C15 | N2 | C17 | 105.5° | 120.0° |
| H151 | C15 | H152 | 98.7° | 109.5° |
| C16 | N2 | C17 | 113.8° | 120.0° |
| N2 | C16 | H161 | 113.7° | 109.5° |
| N2 | C16 | H162 | 105.6° | 109.5° |
| N2 | C16 | H163 | 113.7° | 109.5° |
| N2 | C17 | O2 | 116.6° | 120.0° |
| N2 | C17 | N3 | 122.7° | 120.0° |
| H161 | C16 | H162 | 113.7° | 109.4° |
| H161 | C16 | H163 | 96.8° | 109.4° |
| H162 | C16 | H163 | 113.6° | 109.5° |
| O2 | C17 | N3 | 120.8° | 120.0° |
| C17 | N3 | O3 | 122.7° | 120.0° |
| C17 | N3 | HN3 | 117.4° | 120.0° |
| O3 | N3 | HN3 | 119.9° | 120.0° |
| N3 | O3 | HO3 | 122.6° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | O1 | 179.4° | 179.8° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | C7 | 179.2° | 179.8° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C7 | 179.5° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | C7 | C8 | 169.4° | 39.8° |
| C1 | C6 | C7 | C12 | 10.0° | 139.9° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.7° | 179.9° |
| H1 | C1 | C6 | C7 | 0.8° | 0.0° |
| C2 | C3 | C4 | O1 | 179.5° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C2 | C3 | O1 | C14 | 31.2° | 0.3° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | O1 | 0.7° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | O1 | C14 | 149.4° | 180.0° |
| O1 | C3 | C4 | C5 | 179.2° | 180.0° |
| O1 | C3 | C4 | H4 | 0.8° | 0.0° |
| C3 | O1 | C14 | C15 | 101.6° | 180.0° |
| C3 | O1 | C14 | H141 | 133.1° | 60.0° |
| C3 | O1 | C14 | H142 | 23.7° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 10.0° | 140.3° |
| C5 | C6 | C7 | C12 | 170.6° | 40.0° |
| H5 | C5 | C6 | C7 | 0.7° | 0.1° |
| C6 | C7 | C8 | C12 | 179.4° | 179.7° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C6 | C7 | C8 | H8 | 0.9° | 0.0° |
| C6 | C7 | C12 | C11 | 179.2° | 179.7° |
| C6 | C7 | C12 | H12 | 0.8° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.2° | 0.6° |
| C8 | C7 | C12 | H12 | 179.8° | 180.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.3° |
| C12 | C7 | C8 | H8 | 179.7° | 179.7° |
| C7 | C12 | C11 | C10 | 0.1° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.5° |
| C7 | C12 | C11 | H11 | 179.9° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | C13 | 179.5° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C11 | C13 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C9 | C10 | C13 | N1 | 83.2° | 111.4° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C10 | C13 | N1 | 96.5° | 68.6° |
| C13 | C10 | C11 | C12 | 179.5° | 179.8° |
| C13 | C10 | C11 | H11 | 0.6° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.2° |
| O1 | C14 | C15 | H141 | 125.3° | 120.0° |
| O1 | C14 | C15 | H142 | 125.2° | 120.1° |
| O1 | C14 | H141 | H142 | 116.3° | 120.1° |
| O1 | C14 | C15 | N2 | 160.4° | 65.0° |
| O1 | C14 | C15 | H151 | 35.1° | 55.0° |
| O1 | C14 | C15 | H152 | 74.4° | 175.0° |
| C15 | C14 | H141 | H142 | 116.3° | 119.9° |
| C14 | C15 | N2 | H151 | 125.3° | 120.0° |
| C14 | C15 | N2 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 117.6° | 120.0° |
| C14 | C15 | N2 | C16 | 108.5° | 90.0° |
| C14 | C15 | N2 | C17 | 130.7° | 90.0° |
| H141 | C14 | C15 | N2 | 74.4° | 174.9° |
| H141 | C14 | C15 | H151 | 160.4° | 65.0° |
| H141 | C14 | C15 | H152 | 50.9° | 55.0° |
| H142 | C14 | C15 | N2 | 35.1° | 55.0° |
| H142 | C14 | C15 | H151 | 90.2° | 175.1° |
| H142 | C14 | C15 | H152 | 160.4° | 64.9° |
| N2 | C15 | H151 | H152 | 117.6° | 119.9° |
| C15 | N2 | C16 | C17 | 115.2° | 180.0° |
| C15 | N2 | C16 | H161 | 54.7° | 177.2° |
| C15 | N2 | C16 | H162 | 180.0° | 62.8° |
| C15 | N2 | C16 | H163 | 54.7° | 57.2° |
| C15 | N2 | C17 | O2 | 162.3° | 174.5° |
| C15 | N2 | C17 | N3 | 18.2° | 5.5° |
| H151 | C15 | N2 | C16 | 126.2° | 150.0° |
| H151 | C15 | N2 | C17 | 5.4° | 30.0° |
| H152 | C15 | N2 | C16 | 16.8° | 30.0° |
| H152 | C15 | N2 | C17 | 104.0° | 150.0° |
| N2 | C16 | H161 | H162 | 120.9° | 120.0° |
| N2 | C16 | H161 | H163 | 119.6° | 120.0° |
| N2 | C16 | H162 | H163 | 125.3° | 120.1° |
| C16 | N2 | C17 | O2 | 47.0° | 5.4° |
| C16 | N2 | C17 | N3 | 133.5° | 174.6° |
| C17 | N2 | C16 | H161 | 60.5° | 2.8° |
| C17 | N2 | C16 | H162 | 64.8° | 117.1° |
| C17 | N2 | C16 | H163 | 170.0° | 122.8° |
| N2 | C17 | O2 | N3 | 179.5° | 180.0° |
| N2 | C17 | N3 | O3 | 59.2° | 175.7° |
| N2 | C17 | N3 | HN3 | 120.8° | 4.3° |
| H161 | C16 | H162 | H163 | 109.4° | 119.9° |
| O2 | C17 | N3 | O3 | 120.3° | 4.3° |
| O2 | C17 | N3 | HN3 | 59.7° | 175.7° |
| C17 | N3 | O3 | HN3 | 180.0° | 180.0° |
| C17 | N3 | O3 | HO3 | 180.0° | 180.0° |
| HN3 | N3 | O3 | HO3 | 0.0° | 0.0° |
