R8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | N4 | sing | 1.31Å | 1.33Å | Aromatic |
| C15 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| N4 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| C10 | C21 | sing | 1.51Å | 1.52Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C22 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | trip | 1.14Å | 1.14Å | |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.5° | 119.5° |
| C16 | C17 | C18 | 120.6° | 121.1° |
| C16 | C17 | H11 | 119.7° | 119.4° |
| C17 | C16 | H15 | 119.7° | 120.2° |
| C16 | C15 | C14 | 123.2° | 122.0° |
| C16 | C15 | C20 | 119.1° | 119.3° |
| C15 | C16 | H15 | 119.7° | 120.2° |
| C17 | C18 | C19 | 120.7° | 121.0° |
| C18 | C17 | H11 | 119.7° | 119.5° |
| C17 | C18 | H14 | 119.7° | 119.5° |
| C15 | C14 | N4 | 124.2° | 120.3° |
| C14 | C15 | C20 | 117.7° | 118.7° |
| C15 | C14 | H16 | 117.9° | 119.9° |
| C14 | N4 | C13 | 117.6° | 122.8° |
| N4 | C14 | H16 | 117.9° | 119.9° |
| C15 | C20 | C19 | 118.1° | 119.6° |
| C15 | C20 | C12 | 118.1° | 118.2° |
| N4 | C13 | C12 | 125.1° | 121.6° |
| N4 | C13 | H10 | 117.4° | 119.2° |
| C18 | C19 | C20 | 120.9° | 119.5° |
| C18 | C19 | H13 | 119.6° | 120.2° |
| C19 | C18 | H14 | 119.7° | 119.5° |
| C19 | C20 | C12 | 123.8° | 122.2° |
| C20 | C19 | H13 | 119.6° | 120.3° |
| C20 | C12 | C13 | 117.4° | 118.4° |
| C20 | C12 | N3 | 118.5° | 120.8° |
| C13 | C12 | N3 | 124.0° | 120.8° |
| C12 | C13 | H10 | 117.4° | 119.2° |
| C12 | N3 | C11 | 127.6° | 120.0° |
| C12 | N3 | H2 | 116.2° | 120.0° |
| N3 | C11 | C10 | 114.7° | 120.0° |
| N3 | C11 | O1 | 123.2° | 120.0° |
| C11 | N3 | H2 | 116.2° | 120.0° |
| C10 | C11 | O1 | 122.1° | 120.0° |
| C11 | C10 | C9 | 109.5° | 109.3° |
| C11 | C10 | C21 | 108.2° | 109.4° |
| C11 | C10 | H9 | 109.5° | 109.4° |
| C10 | C9 | N | 109.5° | 108.5° |
| C9 | C10 | C21 | 110.5° | 110.0° |
| C9 | C10 | H9 | 109.5° | 109.4° |
| C10 | C9 | H19 | 109.4° | 109.7° |
| C10 | C9 | H20 | 109.4° | 109.6° |
| C9 | N | C5 | 113.5° | 111.0° |
| C9 | N | C4 | 110.3° | 110.3° |
| N | C9 | H19 | 109.5° | 109.6° |
| N | C9 | H20 | 109.4° | 109.6° |
| C10 | C21 | C22 | 120.6° | 118.5° |
| C10 | C21 | C3 | 119.7° | 121.7° |
| C21 | C10 | H9 | 109.7° | 109.4° |
| O | C6 | C5 | 120.8° | 120.0° |
| O | C6 | N1 | 123.1° | 120.0° |
| C6 | C5 | N | 114.6° | 109.5° |
| C5 | C6 | N1 | 116.1° | 120.0° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C6 | C5 | H6 | 108.2° | 109.5° |
| C5 | N | C4 | 112.0° | 111.0° |
| N | C5 | H5 | 108.2° | 109.5° |
| N | C5 | H6 | 108.2° | 109.5° |
| C6 | N1 | C7 | 121.3° | 120.0° |
| C6 | N1 | H1 | 119.3° | 120.0° |
| N | C4 | C3 | 112.3° | 110.5° |
| N | C4 | H3 | 108.8° | 109.3° |
| N | C4 | H4 | 108.8° | 109.3° |
| C22 | C21 | C3 | 119.4° | 119.8° |
| C21 | C22 | C | 119.6° | 120.3° |
| C21 | C22 | H12 | 120.2° | 119.8° |
| C21 | C3 | C4 | 121.3° | 121.8° |
| C21 | C3 | C2 | 119.2° | 119.7° |
| N1 | C7 | C8 | 111.8° | 109.5° |
| C7 | N1 | H1 | 119.4° | 120.0° |
| N1 | C7 | H7 | 108.9° | 109.5° |
| N1 | C7 | H8 | 108.9° | 109.4° |
| C7 | C8 | N2 | 177.7° | 180.0° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C22 | C | CL | 119.2° | 120.1° |
| C22 | C | C1 | 121.5° | 119.8° |
| C | C22 | H12 | 120.2° | 119.9° |
| C4 | C3 | C2 | 119.5° | 118.5° |
| C3 | C4 | H3 | 108.8° | 109.2° |
| C3 | C4 | H4 | 108.7° | 109.3° |
| C3 | C2 | C1 | 121.1° | 120.5° |
| C3 | C2 | H17 | 119.5° | 119.8° |
| CL | C | C1 | 119.3° | 120.1° |
| C | C1 | C2 | 119.1° | 119.8° |
| C | C1 | H18 | 120.5° | 120.1° |
| C1 | C2 | H17 | 119.4° | 119.8° |
| C2 | C1 | H18 | 120.5° | 120.1° |
| H3 | C4 | H4 | 109.4° | 109.2° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 178.7° | 180.0° |
| C17 | C16 | C15 | C20 | 1.6° | 0.0° |
| C16 | C17 | C18 | C19 | 1.9° | 0.1° |
| C16 | C17 | C18 | H14 | 178.1° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C16 | C15 | C14 | C20 | 179.7° | 180.0° |
| C16 | C15 | C14 | N4 | 178.0° | 179.2° |
| C16 | C15 | C20 | C19 | 2.4° | 0.1° |
| C16 | C15 | C20 | C12 | 177.7° | 179.5° |
| C15 | C16 | C17 | H11 | 179.4° | 180.0° |
| C16 | C15 | C14 | H16 | 2.0° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.1° |
| C17 | C18 | C19 | H13 | 179.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.4° | 180.0° |
| C15 | C14 | N4 | H16 | 180.0° | 179.2° |
| C15 | C14 | N4 | C13 | 0.4° | 0.6° |
| C14 | C15 | C20 | C19 | 177.9° | 180.0° |
| C14 | C15 | C20 | C12 | 2.0° | 0.5° |
| C14 | C15 | C16 | H15 | 1.3° | 0.1° |
| N4 | C14 | C15 | C20 | 1.7° | 0.8° |
| C14 | N4 | C13 | C12 | 0.4° | 0.0° |
| C14 | N4 | C13 | H10 | 179.6° | 179.7° |
| C15 | C20 | C19 | C18 | 1.2° | 0.1° |
| C15 | C20 | C19 | C12 | 179.9° | 179.4° |
| C15 | C20 | C12 | C13 | 1.3° | 0.0° |
| C15 | C20 | C12 | N3 | 175.6° | 179.9° |
| C15 | C20 | C19 | H13 | 178.8° | 180.0° |
| C20 | C15 | C16 | H15 | 178.4° | 180.0° |
| C20 | C15 | C14 | H16 | 178.3° | 180.0° |
| N4 | C13 | C12 | C20 | 0.0° | 0.3° |
| N4 | C13 | C12 | H10 | 180.0° | 179.7° |
| N4 | C13 | C12 | N3 | 176.7° | 179.8° |
| C13 | N4 | C14 | H16 | 179.6° | 179.7° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C18 | C19 | C20 | C12 | 178.9° | 179.5° |
| C19 | C18 | C17 | H11 | 178.1° | 180.0° |
| C19 | C20 | C12 | C13 | 178.6° | 179.4° |
| C19 | C20 | C12 | N3 | 4.5° | 0.5° |
| C20 | C19 | C18 | H14 | 179.0° | 179.9° |
| C20 | C12 | C13 | N3 | 176.7° | 179.9° |
| C20 | C12 | N3 | C11 | 96.8° | 145.4° |
| C20 | C12 | N3 | H2 | 83.1° | 34.5° |
| C20 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C20 | C19 | H13 | 1.1° | 0.6° |
| C13 | C12 | N3 | C11 | 79.8° | 34.7° |
| C13 | C12 | N3 | H2 | 100.2° | 145.4° |
| C12 | N3 | C11 | H2 | 180.0° | 179.9° |
| C12 | N3 | C11 | C10 | 175.9° | 175.6° |
| C12 | N3 | C11 | O1 | 1.8° | 4.5° |
| N3 | C12 | C13 | H10 | 3.3° | 0.1° |
| N3 | C11 | C10 | O1 | 177.7° | 179.9° |
| N3 | C11 | C10 | C9 | 78.6° | 179.6° |
| N3 | C11 | C10 | C21 | 160.9° | 59.9° |
| N3 | C11 | C10 | H9 | 41.4° | 59.9° |
| C11 | C10 | C9 | C21 | 119.1° | 120.2° |
| C11 | C10 | C9 | H9 | 120.0° | 119.7° |
| C11 | C10 | C9 | N | 65.7° | 69.7° |
| C11 | C10 | C21 | H9 | 119.4° | 119.8° |
| C11 | C10 | C21 | C22 | 78.5° | 76.7° |
| C11 | C10 | C21 | C3 | 95.1° | 103.2° |
| C10 | C11 | N3 | H2 | 4.1° | 4.3° |
| C11 | C10 | C9 | H19 | 54.3° | 50.0° |
| C11 | C10 | C9 | H20 | 174.3° | 170.7° |
| O1 | C11 | C10 | C9 | 99.1° | 0.5° |
| O1 | C11 | C10 | C21 | 21.4° | 120.0° |
| O1 | C11 | N3 | H2 | 178.2° | 175.6° |
| O1 | C11 | C10 | H9 | 140.9° | 120.2° |
| C10 | C9 | N | H19 | 120.0° | 119.7° |
| C10 | C9 | N | H20 | 120.0° | 119.7° |
| C9 | C10 | C21 | H9 | 120.8° | 120.1° |
| C10 | C9 | N | C5 | 164.8° | 165.3° |
| C10 | C9 | N | C4 | 68.5° | 71.3° |
| C9 | C10 | C21 | C22 | 161.7° | 163.2° |
| C9 | C10 | C21 | C3 | 24.8° | 16.9° |
| C10 | C9 | H19 | H20 | 120.0° | 120.6° |
| N | C9 | C10 | C21 | 53.4° | 50.4° |
| C9 | N | C5 | C6 | 127.8° | 170.0° |
| C9 | N | C5 | C4 | 125.7° | 123.0° |
| C9 | N | C4 | C3 | 51.0° | 52.4° |
| C9 | N | C4 | H3 | 171.5° | 67.8° |
| C9 | N | C4 | H4 | 69.4° | 172.7° |
| C9 | N | C5 | H5 | 111.5° | 70.0° |
| C9 | N | C5 | H6 | 7.1° | 50.0° |
| N | C9 | C10 | H9 | 174.3° | 170.6° |
| N | C9 | H19 | H20 | 120.0° | 120.5° |
| C10 | C21 | C22 | C3 | 173.5° | 180.0° |
| C10 | C21 | C22 | C | 169.7° | 179.8° |
| C10 | C21 | C3 | C4 | 9.9° | 0.3° |
| C10 | C21 | C3 | C2 | 170.1° | 179.8° |
| C10 | C21 | C22 | H12 | 10.3° | 0.1° |
| C21 | C10 | C9 | H19 | 173.4° | 170.2° |
| C21 | C10 | C9 | H20 | 66.6° | 69.2° |
| O | C6 | C5 | N1 | 179.7° | 180.0° |
| O | C6 | C5 | N | 146.5° | 0.0° |
| O | C6 | N1 | C7 | 42.5° | 0.3° |
| O | C6 | N1 | H1 | 137.5° | 180.0° |
| O | C6 | C5 | H5 | 92.7° | 120.0° |
| O | C6 | C5 | H6 | 25.8° | 120.0° |
| C6 | C5 | N | H5 | 120.7° | 120.1° |
| C6 | C5 | N | H6 | 120.7° | 120.0° |
| C6 | C5 | N | C4 | 106.5° | 67.0° |
| C5 | C6 | N1 | C7 | 137.2° | 179.8° |
| C5 | C6 | N1 | H1 | 42.8° | 0.0° |
| C6 | C5 | H5 | H6 | 117.7° | 120.0° |
| N | C5 | C6 | N1 | 33.2° | 180.0° |
| C5 | N | C4 | C3 | 178.5° | 175.9° |
| C5 | N | C4 | H3 | 61.1° | 55.7° |
| C5 | N | C4 | H4 | 58.1° | 63.8° |
| N | C5 | H5 | H6 | 117.7° | 120.0° |
| C5 | N | C9 | H19 | 44.9° | 45.6° |
| C5 | N | C9 | H20 | 75.2° | 75.1° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 142.7° | 179.7° |
| N1 | C6 | C5 | H5 | 87.5° | 59.9° |
| N1 | C6 | C5 | H6 | 153.9° | 60.0° |
| C6 | N1 | C7 | H7 | 97.0° | 60.3° |
| C6 | N1 | C7 | H8 | 22.3° | 59.7° |
| N | C4 | C3 | C21 | 22.1° | 17.3° |
| N | C4 | C3 | H3 | 120.4° | 120.2° |
| N | C4 | C3 | H4 | 120.4° | 120.3° |
| N | C4 | C3 | C2 | 157.8° | 162.7° |
| N | C4 | H3 | H4 | 118.7° | 119.5° |
| C4 | N | C5 | H5 | 14.2° | 53.1° |
| C4 | N | C5 | H6 | 132.8° | 173.0° |
| C4 | N | C9 | H19 | 171.5° | 169.0° |
| C4 | N | C9 | H20 | 51.5° | 48.4° |
| C21 | C22 | C | H12 | 180.0° | 180.0° |
| C22 | C21 | C3 | C4 | 176.5° | 179.8° |
| C22 | C21 | C3 | C2 | 3.5° | 0.2° |
| C21 | C22 | C | CL | 177.8° | 179.9° |
| C21 | C22 | C | C1 | 1.2° | 0.0° |
| C22 | C21 | C10 | H9 | 40.9° | 43.0° |
| C3 | C21 | C22 | C | 3.8° | 0.1° |
| C21 | C3 | C4 | C2 | 179.9° | 180.0° |
| C21 | C3 | C2 | C1 | 0.5° | 0.1° |
| C21 | C3 | C4 | H3 | 142.5° | 102.9° |
| C21 | C3 | C4 | H4 | 98.3° | 137.6° |
| C3 | C21 | C10 | H9 | 145.6° | 137.0° |
| C3 | C21 | C22 | H12 | 176.2° | 179.9° |
| C21 | C3 | C2 | H17 | 179.5° | 179.9° |
| N1 | C7 | C8 | H7 | 120.4° | 120.0° |
| N1 | C7 | C8 | H8 | 120.4° | 119.9° |
| N1 | C7 | C8 | N2 | 155.8° | 91.6° |
| N1 | C7 | H7 | H8 | 118.9° | 120.0° |
| C8 | C7 | N1 | H1 | 37.4° | 0.0° |
| C8 | C7 | H7 | H8 | 118.9° | 120.0° |
| C22 | C | CL | C1 | 179.0° | 180.0° |
| C22 | C | C1 | C2 | 1.8° | 0.1° |
| C22 | C | C1 | H18 | 178.2° | 179.9° |
| C4 | C3 | C2 | C1 | 179.5° | 179.9° |
| C3 | C4 | H3 | H4 | 118.7° | 119.5° |
| C4 | C3 | C2 | H17 | 0.4° | 0.2° |
| C3 | C2 | C1 | C | 2.2° | 0.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 37.4° | 77.1° |
| C2 | C3 | C4 | H4 | 81.7° | 42.4° |
| C3 | C2 | C1 | H18 | 177.9° | 180.0° |
| N2 | C8 | C7 | H7 | 35.4° | 28.4° |
| N2 | C8 | C7 | H8 | 83.9° | 148.5° |
| CL | C | C1 | C2 | 179.1° | 179.9° |
| CL | C | C22 | H12 | 2.1° | 0.1° |
| CL | C | C1 | H18 | 0.8° | 0.1° |
| C | C1 | C2 | H18 | 180.0° | 180.0° |
| C1 | C | C22 | H12 | 178.9° | 180.0° |
| C | C1 | C2 | H17 | 177.8° | 180.0° |
| H1 | N1 | C7 | H7 | 83.0° | 120.0° |
| H1 | N1 | C7 | H8 | 157.8° | 120.0° |
| H9 | C10 | C9 | H19 | 65.7° | 69.7° |
| H9 | C10 | C9 | H20 | 54.3° | 51.0° |
| H11 | C17 | C18 | H14 | 1.9° | 0.0° |
| H11 | C17 | C16 | H15 | 0.6° | 0.1° |
| H13 | C19 | C18 | H14 | 1.0° | 0.0° |
| H17 | C2 | C1 | H18 | 2.1° | 0.0° |
