8R0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.38Å | 1.41Å | |
| N17 | C15 | sing | 1.33Å | 1.41Å | |
| C18 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.18Å | |
| C15 | C7 | sing | 1.50Å | 1.42Å | |
| C2 | C3 | sing | 1.40Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.62Å | |
| C7 | N6 | sing | 1.46Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C4 | N6 | sing | 1.33Å | 1.41Å | |
| C4 | O5 | doub | 1.22Å | 1.19Å | |
| N6 | C23 | sing | 1.47Å | 1.45Å | |
| C9 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.31Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C1 | 115.0° | 120.3° |
| C20 | C19 | C18 | 126.9° | 120.7° |
| C19 | C20 | H6 | 122.5° | 119.9° |
| C20 | C19 | H11 | 116.5° | 119.6° |
| C20 | C1 | C2 | 120.9° | 120.0° |
| C1 | C20 | H6 | 122.5° | 119.8° |
| C20 | C1 | H12 | 119.6° | 120.0° |
| C19 | C18 | N17 | 120.0° | 117.3° |
| C19 | C18 | C3 | 119.0° | 119.1° |
| C18 | C19 | H11 | 116.5° | 119.7° |
| C18 | N17 | C15 | 131.2° | 125.8° |
| N17 | C18 | C3 | 121.0° | 123.6° |
| C18 | N17 | H10 | 114.4° | 117.2° |
| N17 | C15 | O16 | 119.2° | 119.0° |
| N17 | C15 | C7 | 118.8° | 121.9° |
| C15 | N17 | H10 | 114.4° | 117.0° |
| C18 | C3 | C2 | 115.6° | 119.3° |
| C18 | C3 | C4 | 123.3° | 123.1° |
| C1 | C2 | C3 | 122.6° | 120.5° |
| C2 | C1 | H12 | 119.6° | 119.9° |
| C1 | C2 | H13 | 118.7° | 119.7° |
| O16 | C15 | C7 | 122.0° | 119.1° |
| C15 | C7 | C8 | 124.1° | 109.5° |
| C15 | C7 | N6 | 112.7° | 108.9° |
| C15 | C7 | H1 | 101.2° | 109.7° |
| C2 | C3 | C4 | 121.1° | 117.5° |
| C3 | C2 | H13 | 118.7° | 119.8° |
| C3 | C4 | N6 | 128.9° | 124.5° |
| C3 | C4 | O5 | 113.9° | 117.7° |
| C8 | C7 | N6 | 113.3° | 109.5° |
| C7 | C8 | C9 | 115.1° | 109.5° |
| C8 | C7 | H1 | 99.8° | 109.5° |
| C7 | C8 | H2 | 108.0° | 109.5° |
| C7 | C8 | H3 | 108.0° | 109.5° |
| C7 | N6 | C4 | 119.6° | 121.5° |
| C7 | N6 | C23 | 118.1° | 119.2° |
| N6 | C7 | H1 | 100.6° | 109.5° |
| C8 | C9 | C14 | 122.2° | 120.0° |
| C8 | C9 | C10 | 117.7° | 120.0° |
| C9 | C8 | H2 | 108.1° | 109.4° |
| C9 | C8 | H3 | 108.0° | 109.5° |
| N6 | C4 | O5 | 117.2° | 117.8° |
| C4 | N6 | C23 | 122.3° | 119.2° |
| N6 | C23 | H16 | 109.5° | 109.4° |
| N6 | C23 | H14 | 109.5° | 109.5° |
| N6 | C23 | H15 | 109.5° | 109.4° |
| C14 | C9 | C10 | 120.0° | 120.0° |
| C9 | C14 | C13 | 120.0° | 120.0° |
| C9 | C14 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | H5 | 120.3° | 120.0° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H4 | 120.1° | 120.0° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | H5 | 120.2° | 120.0° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C11 | C12 | H7 | 119.8° | 120.0° |
| C12 | C11 | H8 | 120.0° | 120.0° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H16 | C23 | H14 | 109.4° | 109.5° |
| H16 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C1 | H6 | 180.0° | 179.0° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 177.6° | 179.8° |
| C20 | C19 | C18 | C3 | 1.8° | 0.9° |
| C19 | C20 | C1 | C2 | 0.3° | 0.7° |
| C19 | C20 | C1 | H12 | 179.7° | 179.9° |
| C1 | C20 | C19 | C18 | 1.4° | 1.0° |
| C20 | C1 | C2 | H12 | 180.0° | 179.1° |
| C20 | C1 | C2 | C3 | 1.7° | 0.3° |
| C1 | C20 | C19 | H11 | 178.6° | 179.0° |
| C20 | C1 | C2 | H13 | 178.3° | 180.0° |
| C19 | C18 | N17 | C3 | 179.4° | 179.3° |
| C19 | C18 | N17 | C15 | 141.7° | 139.1° |
| C19 | C18 | C3 | C2 | 0.4° | 0.4° |
| C19 | C18 | C3 | C4 | 179.9° | 179.3° |
| C18 | C19 | C20 | H6 | 178.6° | 180.0° |
| C19 | C18 | N17 | H10 | 38.3° | 41.7° |
| C18 | N17 | C15 | H10 | 180.0° | 179.3° |
| C18 | N17 | C15 | O16 | 177.9° | 177.9° |
| C18 | N17 | C15 | C7 | 2.4° | 2.2° |
| N17 | C18 | C3 | C2 | 179.0° | 179.8° |
| N17 | C18 | C3 | C4 | 0.7° | 0.1° |
| N17 | C18 | C19 | H11 | 2.4° | 0.2° |
| C15 | N17 | C18 | C3 | 37.7° | 40.3° |
| N17 | C15 | O16 | C7 | 179.7° | 179.9° |
| N17 | C15 | C7 | C8 | 82.5° | 56.2° |
| N17 | C15 | C7 | N6 | 60.8° | 63.6° |
| N17 | C15 | C7 | H1 | 167.5° | 176.5° |
| C18 | C3 | C2 | C1 | 1.3° | 0.2° |
| C18 | C3 | C2 | C4 | 179.8° | 179.7° |
| C18 | C3 | C4 | N6 | 36.2° | 40.0° |
| C18 | C3 | C4 | O5 | 144.3° | 139.7° |
| C3 | C18 | N17 | H10 | 142.3° | 139.0° |
| C3 | C18 | C19 | H11 | 178.2° | 179.2° |
| C18 | C3 | C2 | H13 | 178.7° | 179.8° |
| C1 | C2 | C3 | H13 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 178.5° | 179.5° |
| C2 | C1 | C20 | H6 | 179.7° | 179.8° |
| O16 | C15 | C7 | C8 | 97.8° | 123.8° |
| O16 | C15 | C7 | N6 | 118.9° | 116.4° |
| O16 | C15 | C7 | H1 | 12.3° | 3.6° |
| O16 | C15 | N17 | H10 | 2.1° | 2.8° |
| C15 | C7 | C8 | N6 | 143.1° | 119.4° |
| C15 | C7 | C8 | H1 | 110.7° | 120.4° |
| C15 | C7 | N6 | H1 | 107.0° | 120.0° |
| C15 | C7 | C8 | C9 | 150.3° | 175.6° |
| C15 | C7 | N6 | C4 | 62.1° | 62.9° |
| C15 | C7 | N6 | C23 | 118.2° | 117.0° |
| C15 | C7 | C8 | H2 | 29.5° | 55.6° |
| C15 | C7 | C8 | H3 | 88.9° | 64.4° |
| C7 | C15 | N17 | H10 | 177.7° | 177.1° |
| C2 | C3 | C4 | N6 | 143.6° | 139.7° |
| C2 | C3 | C4 | O5 | 35.9° | 40.6° |
| C3 | C2 | C1 | H12 | 178.4° | 179.4° |
| C3 | C4 | N6 | C7 | 0.6° | 0.6° |
| C3 | C4 | N6 | O5 | 179.5° | 179.7° |
| C3 | C4 | N6 | C23 | 179.0° | 179.5° |
| C4 | C3 | C2 | H13 | 1.5° | 0.1° |
| C8 | C7 | N6 | H1 | 105.6° | 120.2° |
| C7 | C8 | C9 | H2 | 120.8° | 120.0° |
| C7 | C8 | C9 | H3 | 120.8° | 120.0° |
| C8 | C7 | N6 | C4 | 85.2° | 56.9° |
| C8 | C7 | N6 | C23 | 94.4° | 123.2° |
| C7 | C8 | C9 | C14 | 71.2° | 90.0° |
| C7 | C8 | C9 | C10 | 110.6° | 89.9° |
| C7 | C8 | H2 | H3 | 117.4° | 120.0° |
| N6 | C7 | C8 | C9 | 66.6° | 65.0° |
| C7 | N6 | C4 | C23 | 179.7° | 179.9° |
| C7 | N6 | C4 | O5 | 179.9° | 179.1° |
| N6 | C7 | C8 | H2 | 172.6° | 175.1° |
| N6 | C7 | C8 | H3 | 54.2° | 55.0° |
| C7 | N6 | C23 | H16 | 180.0° | 180.0° |
| C7 | N6 | C23 | H14 | 60.0° | 59.9° |
| C7 | N6 | C23 | H15 | 60.0° | 60.1° |
| C8 | C9 | C14 | C10 | 178.1° | 179.9° |
| C8 | C9 | C14 | C13 | 179.1° | 179.5° |
| C8 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C8 | C7 | H1 | 39.6° | 55.2° |
| C9 | C8 | H2 | H3 | 117.4° | 120.0° |
| C8 | C9 | C10 | H4 | 1.8° | 0.2° |
| C8 | C9 | C14 | H9 | 0.9° | 0.4° |
| C4 | N6 | C7 | H1 | 169.1° | 177.1° |
| C4 | N6 | C23 | H16 | 0.4° | 0.1° |
| C4 | N6 | C23 | H14 | 120.3° | 120.0° |
| C4 | N6 | C23 | H15 | 119.7° | 120.0° |
| O5 | C4 | N6 | C23 | 0.4° | 0.8° |
| C23 | N6 | C7 | H1 | 11.2° | 3.0° |
| N6 | C23 | H16 | H14 | 120.0° | 120.0° |
| N6 | C23 | H16 | H15 | 120.0° | 119.9° |
| N6 | C23 | H14 | H15 | 120.0° | 119.9° |
| C9 | C14 | C13 | H9 | 180.0° | 179.1° |
| C14 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C14 | C13 | C12 | 0.5° | 0.9° |
| C14 | C9 | C8 | H2 | 49.6° | 30.1° |
| C14 | C9 | C8 | H3 | 168.0° | 150.0° |
| C14 | C9 | C10 | H4 | 180.0° | 179.7° |
| C9 | C14 | C13 | H5 | 179.5° | 179.1° |
| C10 | C9 | C14 | C13 | 0.9° | 0.7° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.5° | 0.3° |
| C10 | C9 | C8 | H2 | 128.5° | 150.1° |
| C10 | C9 | C8 | H3 | 10.2° | 30.1° |
| C9 | C10 | C11 | H8 | 178.5° | 179.8° |
| C10 | C9 | C14 | H9 | 179.1° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.1° | 0.5° |
| C14 | C13 | C12 | H7 | 178.9° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H7 | 178.0° | 179.4° |
| C13 | C12 | C11 | H7 | 180.0° | 179.5° |
| C13 | C12 | C11 | H8 | 178.0° | 180.0° |
| C12 | C13 | C14 | H9 | 179.5° | 179.9° |
| C12 | C11 | C10 | H4 | 178.4° | 180.0° |
| C11 | C12 | C13 | H5 | 179.0° | 179.4° |
| H1 | C7 | C8 | H2 | 81.3° | 64.8° |
| H1 | C7 | C8 | H3 | 160.4° | 175.2° |
| H4 | C10 | C11 | H8 | 1.6° | 0.1° |
| H5 | C13 | C12 | H7 | 1.1° | 0.1° |
| H5 | C13 | C14 | H9 | 0.5° | 0.0° |
| H6 | C20 | C19 | H11 | 1.5° | 0.0° |
| H6 | C20 | C1 | H12 | 0.3° | 1.1° |
| H7 | C12 | C11 | H8 | 2.0° | 0.5° |
| H12 | C1 | C2 | H13 | 1.7° | 0.9° |
| H16 | C23 | H14 | H15 | 120.0° | 120.1° |
