N3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.41Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| CL | C3 | sing | 1.74Å | 1.74Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | C9 | 117.6° | 121.8° |
| N1 | C10 | C11 | 123.6° | 120.9° |
| N1 | C10 | H4 | 118.2° | 119.5° |
| N1 | C9 | C8 | 122.9° | 120.7° |
| N1 | C9 | H15 | 118.6° | 119.7° |
| C10 | C11 | C12 | 119.6° | 119.3° |
| C11 | C10 | H4 | 118.2° | 119.6° |
| C10 | C11 | H14 | 120.2° | 120.3° |
| C9 | C8 | C12 | 119.2° | 119.0° |
| C9 | C8 | N | 120.8° | 120.5° |
| C8 | C9 | H15 | 118.5° | 119.6° |
| C11 | C12 | C8 | 117.2° | 118.3° |
| C11 | C12 | C13 | 120.6° | 120.9° |
| C12 | C11 | H14 | 120.2° | 120.4° |
| C12 | C8 | N | 119.9° | 120.5° |
| C8 | C12 | C13 | 122.1° | 120.8° |
| C8 | N | C7 | 124.1° | 120.0° |
| C8 | N | H13 | 118.0° | 120.0° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.4° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| N | C7 | O1 | 124.0° | 120.0° |
| N | C7 | C6 | 114.1° | 120.0° |
| C7 | N | H13 | 117.9° | 120.0° |
| O1 | C7 | C6 | 121.9° | 120.0° |
| C7 | C6 | C5 | 108.2° | 109.5° |
| C7 | C6 | H2 | 109.8° | 109.5° |
| C7 | C6 | H3 | 109.8° | 109.5° |
| CL | C3 | C4 | 118.9° | 120.0° |
| CL | C3 | C2 | 119.2° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | C14 | 120.4° | 120.0° |
| C5 | C6 | H2 | 109.8° | 109.5° |
| C5 | C6 | H3 | 109.8° | 109.5° |
| C3 | C4 | C5 | 119.6° | 120.1° |
| C4 | C3 | C2 | 121.9° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C4 | C5 | C14 | 119.5° | 120.0° |
| C5 | C4 | H1 | 120.2° | 119.9° |
| C3 | C2 | C1 | 118.2° | 119.9° |
| C3 | C2 | H8 | 120.9° | 120.1° |
| C5 | C14 | C1 | 119.7° | 120.0° |
| C5 | C14 | H9 | 120.1° | 120.0° |
| C2 | C1 | C14 | 121.0° | 119.9° |
| C2 | C1 | O | 113.5° | 120.0° |
| C1 | C2 | H8 | 120.9° | 120.0° |
| C14 | C1 | O | 125.2° | 120.0° |
| C1 | C14 | H9 | 120.1° | 120.0° |
| C1 | O | C | 118.5° | 117.0° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.4° |
| O | C | H12 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C11 | H4 | 180.0° | 179.9° |
| C10 | N1 | C9 | C8 | 1.0° | 0.0° |
| N1 | C10 | C11 | C12 | 0.4° | 0.0° |
| N1 | C10 | C11 | H14 | 179.6° | 180.0° |
| C10 | N1 | C9 | H15 | 179.1° | 180.0° |
| C9 | N1 | C10 | C11 | 0.8° | 0.0° |
| N1 | C9 | C8 | H15 | 180.0° | 180.0° |
| N1 | C9 | C8 | C12 | 0.1° | 0.0° |
| N1 | C9 | C8 | N | 177.4° | 180.0° |
| C9 | N1 | C10 | H4 | 179.1° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C8 | 1.4° | 0.0° |
| C10 | C11 | C12 | C13 | 174.8° | 180.0° |
| C9 | C8 | C12 | C11 | 1.3° | 0.0° |
| C9 | C8 | C12 | N | 177.3° | 180.0° |
| C9 | C8 | C12 | C13 | 174.8° | 179.9° |
| C9 | C8 | N | C7 | 74.8° | 24.7° |
| C9 | C8 | N | H13 | 105.2° | 155.3° |
| C11 | C12 | C8 | C13 | 176.1° | 179.9° |
| C11 | C12 | C8 | N | 178.6° | 180.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | H5 | 92.0° | 89.9° |
| C11 | C12 | C13 | H6 | 148.1° | 30.1° |
| C11 | C12 | C13 | H7 | 28.1° | 150.0° |
| C12 | C8 | N | C7 | 102.4° | 155.3° |
| C8 | C12 | C13 | H5 | 92.1° | 90.0° |
| C8 | C12 | C13 | H6 | 27.9° | 150.0° |
| C8 | C12 | C13 | H7 | 147.9° | 30.1° |
| C12 | C8 | N | H13 | 77.6° | 24.7° |
| C8 | C12 | C11 | H14 | 178.6° | 180.0° |
| C12 | C8 | C9 | H15 | 179.9° | 180.0° |
| N | C8 | C12 | C13 | 2.5° | 0.1° |
| C8 | N | C7 | H13 | 180.0° | 180.0° |
| C8 | N | C7 | O1 | 2.5° | 5.6° |
| C8 | N | C7 | C6 | 179.4° | 174.4° |
| N | C8 | C9 | H15 | 2.6° | 0.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 120.1° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C13 | C12 | C11 | H14 | 5.2° | 0.1° |
| N | C7 | O1 | C6 | 177.9° | 180.0° |
| N | C7 | C6 | C5 | 177.7° | 180.0° |
| N | C7 | C6 | H2 | 57.9° | 60.0° |
| N | C7 | C6 | H3 | 62.5° | 60.0° |
| O1 | C7 | C6 | C5 | 0.4° | 0.0° |
| O1 | C7 | C6 | H2 | 120.2° | 120.0° |
| O1 | C7 | C6 | H3 | 119.4° | 120.1° |
| O1 | C7 | N | H13 | 177.5° | 174.4° |
| C7 | C6 | C5 | H2 | 119.8° | 120.0° |
| C7 | C6 | C5 | H3 | 119.8° | 120.0° |
| C7 | C6 | C5 | C4 | 88.7° | 90.0° |
| C7 | C6 | C5 | C14 | 89.5° | 89.9° |
| C7 | C6 | H2 | H3 | 120.6° | 120.0° |
| C6 | C7 | N | H13 | 0.6° | 5.5° |
| CL | C3 | C4 | C2 | 177.6° | 180.0° |
| CL | C3 | C4 | C5 | 177.3° | 180.0° |
| CL | C3 | C2 | C1 | 175.8° | 180.0° |
| CL | C3 | C4 | H1 | 2.7° | 0.2° |
| CL | C3 | C2 | H8 | 4.2° | 0.0° |
| C6 | C5 | C4 | C3 | 177.7° | 180.0° |
| C6 | C5 | C4 | C14 | 178.2° | 179.9° |
| C6 | C5 | C14 | C1 | 178.3° | 180.0° |
| C6 | C5 | C4 | H1 | 2.3° | 0.2° |
| C5 | C6 | H2 | H3 | 120.6° | 120.0° |
| C6 | C5 | C14 | H9 | 1.7° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C14 | 0.6° | 0.1° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | H8 | 178.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C14 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H2 | 151.5° | 150.0° |
| C4 | C5 | C6 | H3 | 31.1° | 30.1° |
| C4 | C5 | C14 | H9 | 179.9° | 180.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C14 | 2.4° | 0.0° |
| C3 | C2 | C1 | O | 171.7° | 180.0° |
| C2 | C3 | C4 | H1 | 179.7° | 179.8° |
| C5 | C14 | C1 | C2 | 1.6° | 0.0° |
| C5 | C14 | C1 | H9 | 180.0° | 179.9° |
| C5 | C14 | C1 | O | 171.8° | 180.0° |
| C14 | C5 | C4 | H1 | 179.4° | 179.7° |
| C14 | C5 | C6 | H2 | 30.3° | 30.1° |
| C14 | C5 | C6 | H3 | 150.7° | 150.0° |
| C2 | C1 | C14 | O | 173.4° | 180.0° |
| C2 | C1 | O | C | 170.9° | 0.1° |
| C2 | C1 | C14 | H9 | 178.4° | 179.9° |
| C14 | C1 | O | C | 3.0° | 179.9° |
| C14 | C1 | C2 | H8 | 177.6° | 180.0° |
| O | C1 | C2 | H8 | 8.3° | 0.0° |
| O | C1 | C14 | H9 | 8.1° | 0.0° |
| C1 | O | C | H10 | 180.0° | 59.9° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 180.0° |
| O | C | H10 | H11 | 120.0° | 119.9° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| H4 | C10 | C11 | H14 | 0.4° | 0.1° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.1° |
