N9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.40Å | 1.43Å | |
| C8 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N2 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.1° | 121.7° |
| N | C3 | C2 | 123.2° | 120.8° |
| N | C3 | H10 | 118.4° | 119.6° |
| N | C4 | C5 | 124.5° | 120.8° |
| N | C4 | H2 | 117.8° | 119.6° |
| C3 | C2 | C1 | 119.5° | 119.2° |
| C2 | C3 | H10 | 118.4° | 119.6° |
| C3 | C2 | H11 | 120.3° | 120.4° |
| C4 | C5 | C1 | 117.7° | 119.1° |
| C4 | C5 | C6 | 121.0° | 120.4° |
| C5 | C4 | H2 | 117.8° | 119.6° |
| C2 | C1 | C5 | 118.0° | 118.4° |
| C2 | C1 | C | 119.7° | 120.8° |
| C1 | C2 | H11 | 120.3° | 120.4° |
| C1 | C5 | C6 | 121.2° | 120.4° |
| C5 | C1 | C | 122.2° | 120.8° |
| C5 | C6 | C7 | 116.3° | 109.5° |
| C5 | C6 | H3 | 107.7° | 109.5° |
| C5 | C6 | H4 | 107.7° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| O | C7 | C6 | 121.5° | 119.9° |
| O | C7 | N1 | 124.1° | 120.0° |
| C6 | C7 | N1 | 114.3° | 120.1° |
| C7 | C6 | H3 | 107.7° | 109.5° |
| C7 | C6 | H4 | 107.7° | 109.4° |
| C7 | N1 | C8 | 131.2° | 120.0° |
| C7 | N1 | H1 | 114.4° | 119.9° |
| C10 | C9 | C8 | 119.7° | 119.8° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H5 | 119.8° | 120.1° |
| C10 | C9 | H20 | 120.1° | 120.1° |
| C9 | C8 | N1 | 119.9° | 119.9° |
| C9 | C8 | C16 | 120.7° | 120.2° |
| C8 | C9 | H20 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.9° | 120.5° |
| C11 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | H19 | 119.5° | 119.7° |
| N1 | C8 | C16 | 119.3° | 119.9° |
| C8 | N1 | H1 | 114.4° | 120.0° |
| C8 | C16 | C12 | 118.5° | 119.7° |
| C8 | C16 | C15 | 120.5° | 118.4° |
| C11 | C12 | C16 | 119.7° | 119.9° |
| C11 | C12 | C13 | 119.0° | 118.4° |
| C12 | C11 | H19 | 119.5° | 119.8° |
| C12 | C16 | C15 | 121.0° | 121.9° |
| C16 | C12 | C13 | 121.3° | 121.6° |
| C16 | C15 | N2 | 113.2° | 110.5° |
| C16 | C15 | H8 | 108.5° | 109.3° |
| C16 | C15 | H9 | 108.5° | 109.2° |
| C12 | C13 | C14 | 110.8° | 110.0° |
| C12 | C13 | H6 | 109.2° | 109.4° |
| C12 | C13 | H7 | 109.1° | 109.4° |
| C15 | N2 | C14 | 111.7° | 110.2° |
| N2 | C15 | H8 | 108.6° | 109.3° |
| N2 | C15 | H9 | 108.5° | 109.2° |
| C15 | N2 | H15 | 108.9° | 111.0° |
| C13 | C14 | N2 | 110.8° | 108.5° |
| C14 | C13 | H6 | 109.1° | 109.3° |
| C14 | C13 | H7 | 109.2° | 109.4° |
| C13 | C14 | H17 | 109.2° | 109.7° |
| C13 | C14 | H18 | 109.2° | 109.7° |
| C14 | N2 | H15 | 108.9° | 111.0° |
| N2 | C14 | H17 | 109.1° | 109.6° |
| N2 | C14 | H18 | 109.1° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.4° | 109.3° |
| H8 | C15 | H9 | 109.4° | 109.3° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.4° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H10 | 180.0° | 180.0° |
| C3 | N | C4 | C5 | 0.5° | 0.0° |
| N | C3 | C2 | C1 | 0.6° | 0.2° |
| C3 | N | C4 | H2 | 179.5° | 179.7° |
| N | C3 | C2 | H11 | 179.4° | 180.0° |
| C4 | N | C3 | C2 | 1.3° | 0.0° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 1.0° | 0.2° |
| N | C4 | C5 | C6 | 176.4° | 179.7° |
| C4 | N | C3 | H10 | 178.7° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.8° |
| C3 | C2 | C1 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C | 177.0° | 180.0° |
| C4 | C5 | C1 | C2 | 1.7° | 0.5° |
| C4 | C5 | C1 | C6 | 177.4° | 180.0° |
| C4 | C5 | C1 | C | 176.3° | 180.0° |
| C4 | C5 | C6 | C7 | 63.4° | 95.0° |
| C4 | C5 | C6 | H3 | 175.6° | 25.0° |
| C4 | C5 | C6 | H4 | 57.6° | 145.0° |
| C2 | C1 | C5 | C | 177.9° | 179.5° |
| C2 | C1 | C5 | C6 | 175.7° | 179.5° |
| C1 | C2 | C3 | H10 | 179.4° | 179.8° |
| C2 | C1 | C | H12 | 91.0° | 89.6° |
| C2 | C1 | C | H13 | 149.0° | 30.5° |
| C2 | C1 | C | H14 | 29.0° | 150.4° |
| C1 | C5 | C6 | C7 | 119.3° | 85.0° |
| C1 | C5 | C4 | H2 | 179.0° | 180.0° |
| C1 | C5 | C6 | H3 | 1.7° | 155.0° |
| C1 | C5 | C6 | H4 | 119.7° | 35.0° |
| C5 | C1 | C2 | H11 | 179.0° | 179.7° |
| C5 | C1 | C | H12 | 91.1° | 90.0° |
| C5 | C1 | C | H13 | 28.9° | 150.0° |
| C5 | C1 | C | H14 | 148.9° | 30.0° |
| C6 | C5 | C1 | C | 6.3° | 0.0° |
| C5 | C6 | C7 | O | 21.9° | 0.0° |
| C5 | C6 | C7 | H3 | 121.0° | 120.0° |
| C5 | C6 | C7 | H4 | 121.0° | 120.0° |
| C5 | C6 | C7 | N1 | 159.4° | 180.0° |
| C6 | C5 | C4 | H2 | 3.6° | 0.0° |
| C5 | C6 | H3 | H4 | 116.9° | 120.0° |
| C | C1 | C2 | H11 | 3.0° | 0.2° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| O | C7 | C6 | N1 | 178.7° | 180.0° |
| O | C7 | N1 | C8 | 2.4° | 5.5° |
| O | C7 | N1 | H1 | 177.6° | 174.8° |
| O | C7 | C6 | H3 | 99.1° | 120.0° |
| O | C7 | C6 | H4 | 142.9° | 120.1° |
| C6 | C7 | N1 | C8 | 179.0° | 174.5° |
| C6 | C7 | N1 | H1 | 1.0° | 5.3° |
| C7 | C6 | H3 | H4 | 116.9° | 119.9° |
| C7 | N1 | C8 | C9 | 34.4° | 24.9° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C16 | 148.3° | 154.8° |
| N1 | C7 | C6 | H3 | 79.6° | 60.0° |
| N1 | C7 | C6 | H4 | 38.4° | 60.0° |
| C10 | C9 | C8 | H20 | 180.0° | 179.5° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | N1 | 177.3° | 179.7° |
| C10 | C9 | C8 | C16 | 0.0° | 0.5° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C9 | C10 | C11 | H19 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.6° |
| C9 | C8 | N1 | C16 | 177.3° | 179.7° |
| C9 | C8 | C16 | C12 | 0.7° | 0.1° |
| C9 | C8 | C16 | C15 | 179.4° | 179.8° |
| C9 | C8 | N1 | H1 | 145.6° | 154.9° |
| C8 | C9 | C10 | H5 | 179.6° | 179.6° |
| C10 | C11 | C12 | H19 | 180.0° | 179.7° |
| C10 | C11 | C12 | C16 | 0.4° | 0.2° |
| C10 | C11 | C12 | C13 | 179.4° | 179.8° |
| C11 | C10 | C9 | H20 | 179.5° | 179.9° |
| N1 | C8 | C16 | C12 | 176.6° | 179.8° |
| N1 | C8 | C16 | C15 | 3.4° | 0.5° |
| N1 | C8 | C9 | H20 | 2.7° | 0.3° |
| C8 | C16 | C12 | C11 | 0.9° | 0.3° |
| C8 | C16 | C12 | C15 | 180.0° | 179.7° |
| C8 | C16 | C12 | C13 | 179.0° | 179.7° |
| C8 | C16 | C15 | N2 | 167.7° | 162.7° |
| C16 | C8 | N1 | H1 | 31.7° | 25.4° |
| C8 | C16 | C15 | H8 | 47.1° | 77.0° |
| C8 | C16 | C15 | H9 | 71.7° | 42.5° |
| C16 | C8 | C9 | H20 | 180.0° | 180.0° |
| C11 | C12 | C16 | C13 | 179.8° | 179.9° |
| C11 | C12 | C16 | C15 | 179.2° | 179.4° |
| C11 | C12 | C13 | C14 | 162.0° | 163.0° |
| C12 | C11 | C10 | H5 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 41.8° | 42.9° |
| C11 | C12 | C13 | H7 | 77.7° | 76.8° |
| C12 | C16 | C15 | N2 | 12.3° | 17.6° |
| C16 | C12 | C13 | C14 | 17.8° | 17.1° |
| C16 | C12 | C13 | H6 | 138.0° | 137.2° |
| C16 | C12 | C13 | H7 | 102.5° | 103.1° |
| C12 | C16 | C15 | H8 | 132.9° | 102.7° |
| C12 | C16 | C15 | H9 | 108.2° | 137.8° |
| C16 | C12 | C11 | H19 | 179.6° | 179.5° |
| C15 | C16 | C12 | C13 | 1.0° | 0.6° |
| C16 | C15 | N2 | H8 | 120.6° | 120.3° |
| C16 | C15 | N2 | H9 | 120.5° | 120.2° |
| C16 | C15 | N2 | C14 | 45.1° | 52.5° |
| C16 | C15 | H8 | H9 | 118.3° | 119.5° |
| C16 | C15 | N2 | H15 | 75.2° | 175.9° |
| C12 | C13 | C14 | H6 | 120.2° | 120.1° |
| C12 | C13 | C14 | H7 | 120.2° | 120.2° |
| C12 | C13 | C14 | N2 | 50.0° | 50.5° |
| C12 | C13 | H6 | H7 | 119.4° | 119.8° |
| C12 | C13 | C14 | H17 | 70.2° | 170.1° |
| C12 | C13 | C14 | H18 | 170.2° | 69.2° |
| C13 | C12 | C11 | H19 | 0.5° | 0.5° |
| C15 | N2 | C14 | C13 | 66.0° | 71.2° |
| C15 | N2 | C14 | H15 | 120.3° | 123.4° |
| N2 | C15 | H8 | H9 | 118.3° | 119.5° |
| C15 | N2 | C14 | H17 | 54.3° | 169.1° |
| C15 | N2 | C14 | H18 | 173.8° | 48.5° |
| C13 | C14 | N2 | H17 | 120.2° | 119.7° |
| C13 | C14 | N2 | H18 | 120.2° | 119.7° |
| C14 | C13 | H6 | H7 | 119.4° | 119.7° |
| C13 | C14 | N2 | H15 | 54.4° | 165.4° |
| C13 | C14 | H17 | H18 | 119.4° | 120.6° |
| N2 | C14 | C13 | H6 | 170.2° | 170.6° |
| N2 | C14 | C13 | H7 | 70.2° | 69.7° |
| C14 | N2 | C15 | H8 | 165.7° | 67.8° |
| C14 | N2 | C15 | H9 | 75.5° | 172.7° |
| N2 | C14 | H17 | H18 | 119.4° | 120.4° |
| H5 | C10 | C11 | H19 | 0.3° | 0.3° |
| H5 | C10 | C9 | H20 | 0.4° | 0.1° |
| H6 | C13 | C14 | H17 | 50.0° | 69.7° |
| H6 | C13 | C14 | H18 | 69.6° | 50.9° |
| H7 | C13 | C14 | H17 | 169.5° | 49.9° |
| H7 | C13 | C14 | H18 | 49.9° | 170.6° |
| H8 | C15 | N2 | H15 | 45.3° | 55.6° |
| H9 | C15 | N2 | H15 | 164.2° | 63.9° |
| H10 | C3 | C2 | H11 | 0.6° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
| H15 | N2 | C14 | H17 | 174.6° | 45.6° |
| H15 | N2 | C14 | H18 | 65.8° | 74.9° |
