N1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| N3 | N7 | sing | 1.29Å | 1.37Å | Aromatic |
| N4 | N8 | doub | 1.29Å | 1.35Å | Aromatic |
| N7 | N8 | sing | 1.29Å | 1.32Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.44Å | |
| C9 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | O18 | sing | 1.34Å | 1.25Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| O18 | H5 | sing | 0.97Å | 0.95Å | |
| CL14 | C10 | sing | 1.74Å | 1.72Å | |
| CL13 | C9 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 122.1° | 126.7° |
| C2 | C1 | N4 | 126.9° | 126.7° |
| C1 | C2 | C5 | 120.1° | 120.1° |
| C1 | C2 | C6 | 118.4° | 120.1° |
| N3 | C1 | N4 | 110.8° | 106.6° |
| C1 | N3 | N7 | 103.5° | 107.8° |
| C1 | N4 | N8 | 108.7° | 107.3° |
| C5 | C2 | C6 | 121.5° | 119.8° |
| C2 | C5 | C9 | 119.2° | 119.9° |
| C2 | C5 | H19 | 120.4° | 120.1° |
| C2 | C6 | C10 | 119.3° | 119.9° |
| C2 | C6 | H20 | 120.3° | 120.1° |
| N3 | N7 | N8 | 112.1° | 109.3° |
| N3 | N7 | C11 | 125.0° | 125.3° |
| N4 | N8 | N7 | 104.7° | 109.0° |
| N8 | N7 | C11 | 122.9° | 125.3° |
| C5 | C9 | C12 | 122.5° | 120.1° |
| C9 | C5 | H19 | 120.4° | 120.1° |
| C5 | C9 | CL13 | 120.6° | 119.9° |
| C6 | C10 | C12 | 120.4° | 120.1° |
| C10 | C6 | H20 | 120.4° | 120.0° |
| C6 | C10 | CL14 | 120.5° | 120.0° |
| N7 | C11 | C15 | 103.8° | 109.5° |
| N7 | C11 | H22 | 110.9° | 109.5° |
| N7 | C11 | H21 | 110.9° | 109.5° |
| C9 | C12 | C10 | 117.1° | 120.2° |
| C9 | C12 | H23 | 121.5° | 119.9° |
| C12 | C9 | CL13 | 116.9° | 120.0° |
| C10 | C12 | H23 | 121.5° | 119.9° |
| C12 | C10 | CL14 | 119.1° | 119.9° |
| C11 | C15 | C16 | 112.3° | 109.5° |
| C15 | C11 | H22 | 110.9° | 109.5° |
| C15 | C11 | H21 | 110.9° | 109.5° |
| C11 | C15 | H25 | 108.8° | 109.5° |
| C11 | C15 | H24 | 108.8° | 109.5° |
| C15 | C16 | O17 | 119.0° | 120.0° |
| C15 | C16 | O18 | 121.4° | 120.0° |
| C16 | C15 | H25 | 108.8° | 109.5° |
| C16 | C15 | H24 | 108.8° | 109.5° |
| O17 | C16 | O18 | 119.5° | 120.0° |
| C16 | O18 | H5 | 109.5° | 117.0° |
| H22 | C11 | H21 | 109.5° | 109.5° |
| H25 | C15 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | N4 | 175.2° | 179.8° |
| C1 | C2 | C5 | C6 | 177.8° | 180.0° |
| C2 | C1 | N3 | N7 | 174.5° | 180.0° |
| C2 | C1 | N4 | N8 | 176.6° | 180.0° |
| C1 | C2 | C5 | C9 | 177.9° | 180.0° |
| C1 | C2 | C6 | C10 | 177.5° | 180.0° |
| C1 | C2 | C5 | H19 | 2.0° | 0.0° |
| C1 | C2 | C6 | H20 | 2.5° | 0.0° |
| N3 | C1 | C2 | C5 | 152.3° | 180.0° |
| N3 | C1 | C2 | C6 | 25.6° | 0.0° |
| N3 | C1 | N4 | N8 | 1.7° | 0.2° |
| C1 | N3 | N7 | N8 | 3.1° | 0.2° |
| C1 | N3 | N7 | C11 | 175.3° | 180.0° |
| N4 | C1 | C2 | C5 | 22.2° | 0.3° |
| N4 | C1 | C2 | C6 | 160.0° | 179.7° |
| N4 | C1 | N3 | N7 | 0.8° | 0.3° |
| C1 | N4 | N8 | N7 | 3.4° | 0.1° |
| C2 | C5 | C9 | H19 | 180.0° | 180.0° |
| C5 | C2 | C6 | C10 | 0.3° | 0.0° |
| C2 | C5 | C9 | C12 | 0.4° | 0.0° |
| C5 | C2 | C6 | H20 | 179.7° | 180.0° |
| C2 | C5 | C9 | CL13 | 178.9° | 180.0° |
| C6 | C2 | C5 | C9 | 0.1° | 0.0° |
| C2 | C6 | C10 | H20 | 180.0° | 180.0° |
| C2 | C6 | C10 | C12 | 0.5° | 0.0° |
| C6 | C2 | C5 | H19 | 179.9° | 180.0° |
| C2 | C6 | C10 | CL14 | 178.6° | 179.7° |
| N3 | N7 | N8 | N4 | 4.0° | 0.0° |
| N3 | N7 | N8 | C11 | 178.4° | 179.8° |
| N3 | N7 | C11 | C15 | 90.9° | 89.9° |
| N3 | N7 | C11 | H22 | 150.0° | 30.1° |
| N3 | N7 | C11 | H21 | 28.1° | 150.0° |
| N4 | N8 | N7 | C11 | 174.3° | 179.8° |
| N8 | N7 | C11 | C15 | 87.2° | 89.8° |
| N8 | N7 | C11 | H22 | 31.9° | 150.2° |
| N8 | N7 | C11 | H21 | 153.7° | 30.2° |
| C5 | C9 | C12 | CL13 | 179.4° | 179.9° |
| C5 | C9 | C12 | C10 | 0.3° | 0.1° |
| C5 | C9 | C12 | H23 | 179.7° | 180.0° |
| C6 | C10 | C12 | C9 | 0.1° | 0.1° |
| C6 | C10 | C12 | CL14 | 179.1° | 179.8° |
| C6 | C10 | C12 | H23 | 179.8° | 180.0° |
| N7 | C11 | C15 | H22 | 119.1° | 120.0° |
| N7 | C11 | C15 | H21 | 119.1° | 120.0° |
| N7 | C11 | C15 | C16 | 83.9° | 180.0° |
| N7 | C11 | H22 | H21 | 122.6° | 120.0° |
| N7 | C11 | C15 | H25 | 155.7° | 60.0° |
| N7 | C11 | C15 | H24 | 36.6° | 60.0° |
| C9 | C12 | C10 | H23 | 180.0° | 179.9° |
| C12 | C9 | C5 | H19 | 179.5° | 180.0° |
| C9 | C12 | C10 | CL14 | 178.9° | 179.7° |
| C12 | C10 | C6 | H20 | 179.5° | 180.0° |
| C10 | C12 | C9 | CL13 | 179.1° | 180.0° |
| C11 | C15 | C16 | H25 | 120.4° | 120.0° |
| C11 | C15 | C16 | H24 | 120.4° | 120.0° |
| C11 | C15 | C16 | O17 | 172.2° | 0.0° |
| C11 | C15 | C16 | O18 | 9.7° | 180.0° |
| C15 | C11 | H22 | H21 | 122.7° | 120.0° |
| C11 | C15 | H25 | H24 | 118.7° | 120.0° |
| C15 | C16 | O17 | O18 | 178.2° | 180.0° |
| C16 | C15 | C11 | H22 | 35.2° | 60.0° |
| C16 | C15 | C11 | H21 | 157.1° | 60.0° |
| C16 | C15 | H25 | H24 | 118.7° | 120.0° |
| C15 | C16 | O18 | H5 | 178.1° | 180.0° |
| O17 | C16 | C15 | H25 | 67.4° | 120.0° |
| O17 | C16 | C15 | H24 | 51.7° | 120.0° |
| O17 | C16 | O18 | H5 | 0.0° | 0.0° |
| O18 | C16 | C15 | H25 | 110.7° | 60.0° |
| O18 | C16 | C15 | H24 | 130.2° | 60.0° |
| H22 | C11 | C15 | H25 | 85.2° | 60.0° |
| H22 | C11 | C15 | H24 | 155.6° | NaN° |
| H21 | C11 | C15 | H25 | 36.6° | 180.0° |
| H21 | C11 | C15 | H24 | 82.5° | 60.0° |
| H19 | C5 | C9 | CL13 | 1.1° | 0.0° |
| H20 | C6 | C10 | CL14 | 1.4° | 0.3° |
| H23 | C12 | C10 | CL14 | 1.1° | 0.2° |
| H23 | C12 | C9 | CL13 | 0.9° | 0.1° |
