R8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| N3 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N | sing | 1.47Å | 1.46Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C11 | C22 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C9 | C7 | sing | 1.53Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.5° | 119.5° |
| C17 | C18 | C19 | 120.6° | 121.1° |
| C18 | C17 | H12 | 119.7° | 120.2° |
| C17 | C18 | H16 | 119.7° | 119.5° |
| C17 | C16 | C15 | 123.1° | 122.0° |
| C17 | C16 | C21 | 119.1° | 119.3° |
| C16 | C17 | H12 | 119.8° | 120.3° |
| C18 | C19 | C20 | 120.7° | 121.0° |
| C18 | C19 | H15 | 119.6° | 119.5° |
| C19 | C18 | H16 | 119.7° | 119.5° |
| C16 | C15 | N3 | 124.2° | 120.3° |
| C15 | C16 | C21 | 117.8° | 118.7° |
| C16 | C15 | H11 | 117.9° | 119.9° |
| C15 | N3 | C14 | 117.5° | 122.9° |
| N3 | C15 | H11 | 117.9° | 119.9° |
| C16 | C21 | C20 | 118.1° | 119.6° |
| C16 | C21 | C13 | 118.2° | 118.2° |
| C19 | C20 | C21 | 121.0° | 119.5° |
| C19 | C20 | H13 | 119.5° | 120.2° |
| C20 | C19 | H15 | 119.7° | 119.6° |
| N3 | C14 | C13 | 125.3° | 121.6° |
| N3 | C14 | H17 | 117.4° | 119.2° |
| C20 | C21 | C13 | 123.8° | 122.2° |
| C21 | C20 | H13 | 119.5° | 120.3° |
| C21 | C13 | C14 | 117.1° | 118.5° |
| C21 | C13 | N2 | 119.0° | 120.7° |
| C14 | C13 | N2 | 123.9° | 120.8° |
| C13 | C14 | H17 | 117.3° | 119.2° |
| C13 | N2 | C12 | 128.1° | 120.0° |
| C13 | N2 | H14 | 116.0° | 120.0° |
| N2 | C12 | C11 | 114.8° | 120.0° |
| N2 | C12 | O1 | 123.2° | 120.0° |
| C12 | N2 | H14 | 115.9° | 120.0° |
| C11 | C12 | O1 | 122.0° | 120.0° |
| C12 | C11 | C10 | 107.8° | 109.4° |
| C12 | C11 | C22 | 109.5° | 109.4° |
| C12 | C11 | H18 | 109.7° | 109.4° |
| C11 | C10 | N | 109.3° | 108.5° |
| C10 | C11 | C22 | 110.3° | 110.0° |
| C11 | C10 | H9 | 109.5° | 109.7° |
| C11 | C10 | H10 | 109.5° | 109.6° |
| C10 | C11 | H18 | 109.7° | 109.4° |
| C10 | N | C5 | 112.3° | 111.0° |
| C10 | N | C4 | 110.2° | 110.3° |
| N | C10 | H9 | 109.5° | 109.6° |
| N | C10 | H10 | 109.5° | 109.6° |
| O | C6 | C5 | 120.9° | 120.0° |
| O | C6 | N1 | 122.9° | 120.1° |
| C11 | C22 | C23 | 120.8° | 118.5° |
| C11 | C22 | C3 | 119.7° | 121.6° |
| C22 | C11 | H18 | 109.8° | 109.3° |
| C6 | C5 | N | 114.3° | 109.5° |
| C5 | C6 | N1 | 116.2° | 120.0° |
| C6 | C5 | H4 | 108.3° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | N | C4 | 111.3° | 111.0° |
| N | C5 | H4 | 108.2° | 109.4° |
| N | C5 | H5 | 108.2° | 109.4° |
| C6 | N1 | C7 | 122.8° | 120.0° |
| C6 | N1 | H1 | 118.6° | 120.0° |
| N | C4 | C3 | 112.6° | 110.5° |
| N | C4 | H2 | 108.7° | 109.3° |
| N | C4 | H3 | 108.7° | 109.3° |
| C7 | C9 | C8 | 59.8° | 60.0° |
| C9 | C7 | N1 | 118.6° | 117.5° |
| C9 | C7 | C8 | 60.2° | 60.0° |
| C9 | C7 | H6 | 115.9° | 117.5° |
| C7 | C9 | H23 | 120.0° | 117.5° |
| C7 | C9 | H24 | 120.0° | 117.5° |
| C9 | C8 | C7 | 59.9° | 60.1° |
| C9 | C8 | H7 | 120.0° | 117.5° |
| C9 | C8 | H8 | 120.0° | 117.5° |
| C8 | C9 | H23 | 120.0° | 117.5° |
| C8 | C9 | H24 | 120.0° | 117.5° |
| N1 | C7 | C8 | 118.4° | 117.5° |
| C7 | N1 | H1 | 118.6° | 120.0° |
| N1 | C7 | H6 | 116.2° | 115.6° |
| C8 | C7 | H6 | 115.9° | 117.5° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| C7 | C8 | H8 | 120.0° | 117.5° |
| C23 | C22 | C3 | 119.4° | 119.9° |
| C22 | C23 | C | 119.6° | 120.3° |
| C22 | C23 | H21 | 120.2° | 119.8° |
| C22 | C3 | C4 | 121.8° | 121.9° |
| C22 | C3 | C2 | 119.2° | 119.7° |
| C23 | C | CL | 119.2° | 120.1° |
| C23 | C | C1 | 121.6° | 119.8° |
| C | C23 | H21 | 120.2° | 119.9° |
| C4 | C3 | C2 | 119.0° | 118.4° |
| C3 | C4 | H2 | 108.7° | 109.3° |
| C3 | C4 | H3 | 108.7° | 109.3° |
| C3 | C2 | C1 | 121.2° | 120.4° |
| C3 | C2 | H19 | 119.5° | 119.8° |
| CL | C | C1 | 119.2° | 120.1° |
| C | C1 | C2 | 119.0° | 119.8° |
| C | C1 | H20 | 120.5° | 120.0° |
| C1 | C2 | H19 | 119.4° | 119.7° |
| C2 | C1 | H20 | 120.5° | 120.1° |
| H2 | C4 | H3 | 109.5° | 109.2° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 115.5° |
| H9 | C10 | H10 | 109.5° | 109.8° |
| H23 | C9 | H24 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 178.4° | 180.0° |
| C18 | C17 | C16 | C21 | 1.1° | 0.0° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C17 | C18 | C19 | H15 | 178.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | C15 | C21 | 179.5° | 180.0° |
| C17 | C16 | C15 | N3 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 1.9° | 0.0° |
| C17 | C16 | C21 | C13 | 178.8° | 180.0° |
| C17 | C16 | C15 | H11 | 0.1° | 0.1° |
| C16 | C17 | C18 | H16 | 179.4° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H12 | 179.4° | 180.0° |
| C18 | C19 | C20 | H13 | 179.4° | 180.0° |
| C16 | C15 | N3 | H11 | 180.0° | 180.0° |
| C16 | C15 | N3 | C14 | 0.5° | 0.1° |
| C15 | C16 | C21 | C20 | 177.6° | 180.0° |
| C15 | C16 | C21 | C13 | 1.7° | 0.0° |
| C15 | C16 | C17 | H12 | 1.6° | 0.0° |
| N3 | C15 | C16 | C21 | 0.6° | 0.0° |
| C15 | N3 | C14 | C13 | 0.4° | 0.1° |
| C15 | N3 | C14 | H17 | 179.6° | 180.0° |
| C16 | C21 | C20 | C19 | 1.0° | 0.0° |
| C16 | C21 | C20 | C13 | 179.3° | 180.0° |
| C16 | C21 | C13 | C14 | 1.9° | 0.0° |
| C16 | C21 | C13 | N2 | 175.7° | 180.0° |
| C21 | C16 | C15 | H11 | 179.4° | 180.0° |
| C21 | C16 | C17 | H12 | 178.9° | 180.0° |
| C16 | C21 | C20 | H13 | 179.0° | 180.0° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C13 | 179.7° | 180.0° |
| C20 | C19 | C18 | H16 | 178.5° | 180.0° |
| N3 | C14 | C13 | C21 | 0.8° | 0.0° |
| N3 | C14 | C13 | H17 | 180.0° | 179.9° |
| N3 | C14 | C13 | N2 | 176.6° | 180.0° |
| C14 | N3 | C15 | H11 | 179.5° | 179.9° |
| C20 | C21 | C13 | C14 | 177.5° | 180.0° |
| C20 | C21 | C13 | N2 | 5.0° | 0.0° |
| C21 | C20 | C19 | H15 | 179.3° | 180.0° |
| C21 | C13 | C14 | N2 | 177.4° | 180.0° |
| C21 | C13 | N2 | C12 | 94.2° | 155.3° |
| C13 | C21 | C20 | H13 | 0.4° | 0.0° |
| C21 | C13 | N2 | H14 | 85.8° | 24.8° |
| C21 | C13 | C14 | H17 | 179.2° | 180.0° |
| C14 | C13 | N2 | C12 | 83.1° | 24.7° |
| C14 | C13 | N2 | H14 | 96.8° | 155.2° |
| C13 | N2 | C12 | H14 | 180.0° | 179.9° |
| C13 | N2 | C12 | C11 | 178.5° | 174.4° |
| C13 | N2 | C12 | O1 | 0.3° | 5.6° |
| N2 | C13 | C14 | H17 | 3.4° | 0.0° |
| N2 | C12 | C11 | O1 | 178.3° | 179.9° |
| N2 | C12 | C11 | C10 | 84.5° | 180.0° |
| N2 | C12 | C11 | C22 | 155.6° | 59.6° |
| N2 | C12 | C11 | H18 | 35.0° | 60.2° |
| C12 | C11 | C10 | C22 | 119.5° | 120.1° |
| C12 | C11 | C10 | H18 | 119.4° | 119.8° |
| C12 | C11 | C10 | N | 65.0° | 69.7° |
| C12 | C11 | C22 | H18 | 120.5° | 119.8° |
| C12 | C11 | C22 | C23 | 79.4° | 76.6° |
| C12 | C11 | C22 | C3 | 96.1° | 103.2° |
| C12 | C11 | C10 | H9 | 55.0° | 50.0° |
| C12 | C11 | C10 | H10 | 175.0° | 170.6° |
| C11 | C12 | N2 | H14 | 1.5° | 5.5° |
| O1 | C12 | C11 | C10 | 93.8° | 0.0° |
| O1 | C12 | C11 | C22 | 26.1° | 120.5° |
| O1 | C12 | N2 | H14 | 179.8° | 174.4° |
| O1 | C12 | C11 | H18 | 146.7° | 119.8° |
| C11 | C10 | N | H9 | 120.0° | 119.8° |
| C11 | C10 | N | H10 | 120.0° | 119.7° |
| C10 | C11 | C22 | H18 | 121.0° | 120.1° |
| C11 | C10 | N | C5 | 165.8° | 165.3° |
| C11 | C10 | N | C4 | 69.5° | 71.3° |
| C10 | C11 | C22 | C23 | 162.2° | 163.3° |
| C10 | C11 | C22 | C3 | 22.3° | 17.0° |
| C11 | C10 | H9 | H10 | 120.1° | 120.5° |
| N | C10 | C11 | C22 | 54.5° | 50.4° |
| C10 | N | C5 | C6 | 123.4° | 170.0° |
| C10 | N | C5 | C4 | 124.1° | 123.0° |
| C10 | N | C4 | C3 | 48.4° | 52.5° |
| C10 | N | C4 | H2 | 168.9° | 67.7° |
| C10 | N | C4 | H3 | 72.1° | 172.8° |
| C10 | N | C5 | H4 | 115.9° | 70.0° |
| C10 | N | C5 | H5 | 2.7° | 50.0° |
| N | C10 | H9 | H10 | 120.1° | 120.5° |
| N | C10 | C11 | H18 | 175.6° | 170.5° |
| O | C6 | C5 | N1 | 179.7° | 180.0° |
| O | C6 | C5 | N | 142.9° | 0.0° |
| O | C6 | N1 | C7 | 52.7° | 0.2° |
| O | C6 | N1 | H1 | 127.3° | 180.0° |
| O | C6 | C5 | H4 | 96.4° | 120.0° |
| O | C6 | C5 | H5 | 22.2° | 120.0° |
| C11 | C22 | C23 | C3 | 175.5° | 179.8° |
| C11 | C22 | C23 | C | 172.4° | 179.6° |
| C11 | C22 | C3 | C4 | 3.7° | 0.5° |
| C11 | C22 | C3 | C2 | 173.5° | 179.6° |
| C22 | C11 | C10 | H9 | 174.4° | 170.2° |
| C22 | C11 | C10 | H10 | 65.5° | 69.3° |
| C11 | C22 | C23 | H21 | 7.6° | 0.3° |
| C6 | C5 | N | H4 | 120.7° | 120.0° |
| C6 | C5 | N | H5 | 120.7° | 120.0° |
| C6 | C5 | N | C4 | 112.5° | 67.0° |
| C5 | C6 | N1 | C7 | 127.1° | 179.8° |
| C5 | C6 | N1 | H1 | 52.9° | 0.0° |
| C6 | C5 | H4 | H5 | 117.8° | 120.0° |
| N | C5 | C6 | N1 | 36.8° | 180.0° |
| C5 | N | C4 | C3 | 173.7° | 176.0° |
| C5 | N | C4 | H2 | 65.8° | 55.7° |
| C5 | N | C4 | H3 | 53.3° | 63.8° |
| N | C5 | H4 | H5 | 117.7° | 119.9° |
| C5 | N | C10 | H9 | 45.8° | 45.6° |
| C5 | N | C10 | H10 | 74.3° | 75.0° |
| C6 | N1 | C7 | C9 | 79.0° | 136.1° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 148.6° | 155.3° |
| N1 | C6 | C5 | H4 | 83.9° | 60.0° |
| N1 | C6 | C5 | H5 | 157.6° | 60.0° |
| C6 | N1 | C7 | H6 | 66.3° | 9.6° |
| N | C4 | C3 | C22 | 16.0° | 17.6° |
| N | C4 | C3 | H2 | 120.5° | 120.3° |
| N | C4 | C3 | H3 | 120.5° | 120.2° |
| N | C4 | C3 | C2 | 161.2° | 162.5° |
| N | C4 | H2 | H3 | 118.6° | 119.5° |
| C4 | N | C5 | H4 | 8.3° | 53.0° |
| C4 | N | C5 | H5 | 126.8° | 173.0° |
| C4 | N | C10 | H9 | 170.6° | 169.0° |
| C4 | N | C10 | H10 | 50.5° | 48.4° |
| C7 | C9 | C8 | H23 | 109.4° | 107.4° |
| C7 | C9 | C8 | H24 | 109.4° | 107.4° |
| C9 | C7 | N1 | C8 | 69.6° | 68.6° |
| C9 | C7 | N1 | H6 | 145.3° | 145.7° |
| C9 | C7 | C8 | H6 | 106.3° | 107.5° |
| C9 | C7 | N1 | H1 | 101.0° | 43.7° |
| C7 | C9 | C8 | H7 | 109.4° | 107.5° |
| C7 | C9 | C8 | H8 | 109.4° | 107.5° |
| C7 | C9 | H23 | H24 | 144.8° | 145.6° |
| C9 | C8 | H7 | H8 | 144.8° | 145.7° |
| C8 | C9 | H23 | H24 | 144.8° | 145.8° |
| N1 | C7 | C8 | H6 | 145.2° | 145.1° |
| N1 | C7 | C8 | H7 | 142.0° | 0.1° |
| N1 | C7 | C8 | H8 | 1.0° | 145.0° |
| N1 | C7 | C9 | H23 | 142.3° | 145.0° |
| N1 | C7 | C9 | H24 | 1.2° | 0.0° |
| C8 | C7 | N1 | H1 | 31.3° | 24.9° |
| C7 | C8 | H7 | H8 | 144.7° | 145.6° |
| C22 | C23 | C | H21 | 180.0° | 180.0° |
| C23 | C22 | C3 | C4 | 179.2° | 179.7° |
| C23 | C22 | C3 | C2 | 2.0° | 0.2° |
| C22 | C23 | C | CL | 176.1° | 180.0° |
| C22 | C23 | C | C1 | 1.5° | 0.0° |
| C23 | C22 | C11 | H18 | 41.2° | 43.1° |
| C3 | C22 | C23 | C | 3.0° | 0.2° |
| C22 | C3 | C4 | C2 | 177.2° | 179.9° |
| C22 | C3 | C2 | C1 | 0.6° | 0.1° |
| C22 | C3 | C4 | H2 | 136.5° | 102.7° |
| C22 | C3 | C4 | H3 | 104.5° | 137.8° |
| C3 | C22 | C11 | H18 | 143.4° | 137.1° |
| C22 | C3 | C2 | H19 | 179.4° | 179.8° |
| C3 | C22 | C23 | H21 | 177.0° | 179.9° |
| C23 | C | CL | C1 | 177.7° | 180.0° |
| C23 | C | C1 | C2 | 1.1° | 0.1° |
| C23 | C | C1 | H20 | 179.0° | 179.9° |
| C4 | C3 | C2 | C1 | 176.7° | 179.8° |
| C3 | C4 | H2 | H3 | 118.6° | 119.5° |
| C4 | C3 | C2 | H19 | 3.3° | 0.3° |
| C3 | C2 | C1 | C | 2.1° | 0.1° |
| C3 | C2 | C1 | H19 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 40.8° | 77.2° |
| C2 | C3 | C4 | H3 | 78.3° | 42.3° |
| C3 | C2 | C1 | H20 | 177.9° | 179.9° |
| CL | C | C1 | C2 | 178.7° | 179.9° |
| CL | C | C1 | H20 | 1.3° | 0.1° |
| CL | C | C23 | H21 | 3.9° | 0.0° |
| C | C1 | C2 | H20 | 180.0° | 180.0° |
| C | C1 | C2 | H19 | 177.9° | 180.0° |
| C1 | C | C23 | H21 | 178.5° | 180.0° |
| H1 | N1 | C7 | H6 | 113.7° | 170.6° |
| H6 | C7 | C8 | H7 | 3.1° | 145.0° |
| H6 | C7 | C8 | H8 | 144.2° | 0.1° |
| H6 | C7 | C9 | H23 | 3.0° | 0.0° |
| H6 | C7 | C9 | H24 | 144.2° | 145.0° |
| H7 | C8 | C9 | H23 | 0.0° | 145.0° |
| H7 | C8 | C9 | H24 | 141.1° | 0.1° |
| H8 | C8 | C9 | H23 | 141.1° | 0.1° |
| H8 | C8 | C9 | H24 | 0.0° | 145.1° |
| H9 | C10 | C11 | H18 | 64.5° | 69.8° |
| H10 | C10 | C11 | H18 | 55.6° | 50.8° |
| H12 | C17 | C18 | H16 | 0.6° | 0.1° |
| H13 | C20 | C19 | H15 | 0.6° | 0.0° |
| H15 | C19 | C18 | H16 | 1.5° | 0.1° |
| H19 | C2 | C1 | H20 | 2.1° | 0.0° |
