OAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C21 | C20 | doub | 1.31Å | 1.30Å | |
| N2 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C18 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.43Å | 1.47Å | |
| C2 | C18 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| N1 | C1 | trip | 1.14Å | 1.35Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C3 | C12 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.31Å | 1.35Å | |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 121.9° | 120.7° |
| C8 | C9 | C10 | 121.0° | 120.5° |
| C9 | C8 | H6 | 119.0° | 119.6° |
| C8 | C9 | H7 | 119.5° | 119.8° |
| C8 | C7 | C6 | 117.0° | 119.7° |
| C8 | C7 | H5 | 121.5° | 120.1° |
| C7 | C8 | H6 | 119.0° | 119.7° |
| C9 | C10 | C11 | 118.8° | 119.7° |
| C9 | C10 | H8 | 120.6° | 120.1° |
| C10 | C9 | H7 | 119.5° | 119.7° |
| C7 | C6 | C11 | 122.2° | 119.3° |
| C7 | C6 | N2 | 130.3° | 133.5° |
| C6 | C7 | H5 | 121.5° | 120.1° |
| C10 | C11 | C6 | 118.9° | 120.0° |
| C10 | C11 | C4 | 133.9° | 134.0° |
| C11 | C10 | H8 | 120.6° | 120.2° |
| C11 | C6 | N2 | 107.5° | 107.2° |
| C6 | C11 | C4 | 107.2° | 106.0° |
| C6 | N2 | C5 | 109.1° | 109.9° |
| C6 | N2 | H4 | 125.4° | 125.1° |
| C11 | C4 | C5 | 105.8° | 107.0° |
| C11 | C4 | C3 | 125.8° | 126.5° |
| C21 | C20 | C18 | 130.2° | 120.0° |
| C21 | C20 | H22 | 114.9° | 120.0° |
| C20 | C21 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | 120.0° | 120.0° |
| N2 | C5 | C4 | 110.4° | 109.9° |
| N2 | C5 | H3 | 124.8° | 125.0° |
| C5 | N2 | H4 | 125.4° | 125.1° |
| C20 | C18 | C2 | 107.8° | 109.5° |
| C20 | C18 | C19 | 109.9° | 109.5° |
| C20 | C18 | C17 | 102.9° | 109.5° |
| C18 | C20 | H22 | 114.9° | 119.9° |
| N1 | C2 | C18 | 112.8° | 109.5° |
| N1 | C2 | C3 | 108.4° | 109.5° |
| C2 | N1 | C1 | 174.0° | 179.9° |
| N1 | C2 | H1 | 108.5° | 109.5° |
| C18 | C2 | C3 | 111.6° | 109.5° |
| C2 | C18 | C19 | 109.9° | 109.5° |
| C2 | C18 | C17 | 113.7° | 109.5° |
| C18 | C2 | H1 | 107.7° | 109.5° |
| C2 | C3 | C4 | 109.4° | 109.5° |
| C2 | C3 | C12 | 110.5° | 109.5° |
| C3 | C2 | H1 | 107.7° | 109.5° |
| C2 | C3 | H2 | 108.0° | 109.5° |
| C5 | C4 | C3 | 128.3° | 126.5° |
| C4 | C5 | H3 | 124.8° | 125.1° |
| C4 | C3 | C12 | 112.6° | 109.5° |
| C4 | C3 | H2 | 108.3° | 109.4° |
| C19 | C18 | C17 | 112.3° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C17 | C16 | 116.2° | 109.5° |
| C18 | C17 | H18 | 107.8° | 109.5° |
| C18 | C17 | H17 | 107.7° | 109.5° |
| C3 | C12 | C16 | 112.9° | 109.5° |
| C3 | C12 | C13 | 112.0° | 109.5° |
| C12 | C3 | H2 | 107.8° | 109.5° |
| C3 | C12 | H9 | 106.0° | 109.5° |
| C17 | C16 | C12 | 115.6° | 109.5° |
| C17 | C16 | H16 | 107.9° | 109.4° |
| C17 | C16 | H15 | 107.9° | 109.5° |
| C16 | C17 | H18 | 107.7° | 109.4° |
| C16 | C17 | H17 | 107.8° | 109.5° |
| C16 | C12 | C13 | 113.1° | 109.4° |
| C16 | C12 | H9 | 106.0° | 109.5° |
| C12 | C16 | H16 | 107.9° | 109.4° |
| C12 | C16 | H15 | 107.9° | 109.5° |
| C12 | C13 | C14 | 122.3° | 120.0° |
| C12 | C13 | C15 | 116.5° | 120.0° |
| C13 | C12 | H9 | 106.3° | 109.5° |
| C14 | C13 | C15 | 121.1° | 120.0° |
| C13 | C14 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C13 | C15 | H13 | 109.5° | 109.4° |
| C13 | C15 | H14 | 109.4° | 109.5° |
| H10 | C14 | H11 | 120.0° | 120.0° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H16 | C16 | H15 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.4° | 109.4° |
| H24 | C21 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C7 | H5 | 179.7° | 179.9° |
| C8 | C9 | C10 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C8 | C7 | C6 | N2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 179.5° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C9 | C10 | C11 | C4 | 180.0° | 179.5° |
| C10 | C9 | C8 | H6 | 179.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C7 | C6 | C11 | N2 | 179.9° | 180.0° |
| C7 | C6 | C11 | C4 | 179.9° | 179.6° |
| C7 | C6 | N2 | C5 | 179.5° | 179.8° |
| C6 | C7 | C8 | H6 | 179.7° | 180.0° |
| C7 | C6 | N2 | H4 | 0.5° | 0.0° |
| C10 | C11 | C6 | C4 | 179.8° | 179.6° |
| C10 | C11 | C6 | N2 | 180.0° | 180.0° |
| C10 | C11 | C4 | C5 | 179.6° | 179.9° |
| C10 | C11 | C4 | C3 | 1.6° | 0.3° |
| C11 | C10 | C9 | H7 | 179.6° | 180.0° |
| C11 | C6 | N2 | C5 | 0.4° | 0.3° |
| C6 | C11 | C4 | C5 | 0.6° | 0.4° |
| C6 | C11 | C4 | C3 | 178.6° | 179.8° |
| C11 | C6 | C7 | H5 | 179.8° | 179.9° |
| C6 | C11 | C10 | H8 | 179.8° | 180.0° |
| C11 | C6 | N2 | H4 | 179.6° | 180.0° |
| N2 | C6 | C11 | C4 | 0.2° | 0.4° |
| C6 | N2 | C5 | H4 | 180.0° | 179.8° |
| C6 | N2 | C5 | C4 | 0.8° | 0.0° |
| C6 | N2 | C5 | H3 | 179.2° | 180.0° |
| N2 | C6 | C7 | H5 | 0.0° | 0.0° |
| C11 | C4 | C5 | N2 | 0.9° | 0.3° |
| C11 | C4 | C3 | C2 | 62.9° | 120.3° |
| C11 | C4 | C5 | C3 | 177.9° | 179.7° |
| C11 | C4 | C3 | C12 | 173.7° | 119.7° |
| C11 | C4 | C5 | H3 | 179.1° | 179.7° |
| C4 | C11 | C10 | H8 | 0.0° | 0.5° |
| C11 | C4 | C3 | H2 | 54.5° | 0.3° |
| C21 | C20 | C18 | H22 | 180.0° | 180.0° |
| C21 | C20 | C18 | C2 | 113.5° | 120.0° |
| C21 | C20 | C18 | C19 | 6.2° | 0.0° |
| C21 | C20 | C18 | C17 | 126.0° | 120.0° |
| C20 | C21 | H24 | H23 | 180.0° | 180.0° |
| N2 | C5 | C4 | H3 | 180.0° | 180.0° |
| N2 | C5 | C4 | C3 | 178.8° | 180.0° |
| C20 | C18 | C2 | N1 | 153.3° | 180.0° |
| C20 | C18 | C2 | C19 | 119.8° | 120.0° |
| C20 | C18 | C2 | C17 | 113.3° | 120.0° |
| C20 | C18 | C2 | C3 | 84.4° | 60.0° |
| C20 | C18 | C19 | C17 | 113.9° | 120.0° |
| C20 | C18 | C17 | C16 | 140.3° | 60.0° |
| C20 | C18 | C2 | H1 | 33.7° | 60.0° |
| C20 | C18 | C17 | H18 | 19.3° | 180.0° |
| C20 | C18 | C17 | H17 | 98.7° | 60.0° |
| C20 | C18 | C19 | H19 | 180.0° | 180.0° |
| C20 | C18 | C19 | H20 | 60.0° | 60.0° |
| C20 | C18 | C19 | H21 | 60.0° | 60.0° |
| C18 | C20 | C21 | H24 | 180.0° | 0.0° |
| C18 | C20 | C21 | H23 | 0.0° | 180.0° |
| N1 | C2 | C18 | C3 | 122.3° | 120.0° |
| N1 | C2 | C18 | H1 | 119.6° | 120.0° |
| N1 | C2 | C3 | H1 | 117.2° | 120.0° |
| N1 | C2 | C3 | C4 | 64.8° | 60.0° |
| N1 | C2 | C18 | C19 | 33.5° | 60.0° |
| N1 | C2 | C18 | C17 | 93.4° | 60.0° |
| N1 | C2 | C3 | C12 | 59.8° | 60.0° |
| N1 | C2 | C3 | H2 | 177.5° | 180.0° |
| C18 | C2 | C3 | H1 | 118.0° | 120.0° |
| C18 | C2 | C3 | C4 | 170.4° | 180.0° |
| C18 | C2 | N1 | C1 | 153.9° | 0.4° |
| C2 | C18 | C19 | C17 | 127.7° | 120.0° |
| C18 | C2 | C3 | C12 | 65.0° | 60.0° |
| C2 | C18 | C17 | C16 | 24.0° | 60.0° |
| C18 | C2 | C3 | H2 | 52.7° | 60.0° |
| C2 | C18 | C17 | H18 | 97.0° | 60.0° |
| C2 | C18 | C17 | H17 | 145.0° | 180.0° |
| C2 | C18 | C19 | H19 | 61.5° | 60.0° |
| C2 | C18 | C19 | H20 | 178.4° | 180.0° |
| C2 | C18 | C19 | H21 | 58.5° | 60.0° |
| C2 | C18 | C20 | H22 | 66.5° | 60.0° |
| C2 | C3 | C4 | C5 | 114.5° | 60.0° |
| C2 | C3 | C4 | C12 | 123.4° | 120.0° |
| C2 | C3 | C4 | H2 | 117.5° | 120.0° |
| C3 | C2 | N1 | C1 | 29.8° | 119.6° |
| C3 | C2 | C18 | C19 | 155.8° | NaN° |
| C3 | C2 | C18 | C17 | 28.9° | 60.0° |
| C2 | C3 | C12 | H2 | 117.8° | 120.0° |
| C2 | C3 | C12 | C16 | 44.9° | 60.0° |
| C2 | C3 | C12 | C13 | 173.9° | 180.0° |
| C2 | C3 | C12 | H9 | 70.6° | 60.0° |
| C5 | C4 | C3 | C12 | 8.8° | 60.0° |
| C5 | C4 | C3 | H2 | 128.0° | 180.0° |
| C4 | C5 | N2 | H4 | 179.2° | 179.8° |
| C4 | C3 | C12 | H2 | 119.4° | 120.0° |
| C4 | C3 | C12 | C16 | 167.7° | 180.0° |
| C4 | C3 | C12 | C13 | 63.3° | 60.0° |
| C3 | C4 | C5 | H3 | 1.2° | 0.0° |
| C4 | C3 | C2 | H1 | 52.4° | 60.0° |
| C4 | C3 | C12 | H9 | 52.1° | 60.0° |
| C1 | N1 | C2 | H1 | 86.9° | 120.4° |
| C19 | C18 | C17 | C16 | 101.6° | 180.0° |
| C19 | C18 | C2 | H1 | 86.1° | 60.0° |
| C19 | C18 | C17 | H18 | 137.4° | 60.0° |
| C19 | C18 | C17 | H17 | 19.4° | 60.0° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C18 | C19 | H19 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C19 | C18 | C20 | H22 | 173.8° | 180.0° |
| C18 | C17 | C16 | H18 | 121.0° | 120.0° |
| C18 | C17 | C16 | H17 | 121.0° | 120.0° |
| C18 | C17 | C16 | C12 | 43.6° | 60.0° |
| C17 | C18 | C2 | H1 | 147.0° | 180.0° |
| C18 | C17 | C16 | H16 | 164.5° | 179.9° |
| C18 | C17 | C16 | H15 | 77.3° | 60.0° |
| C18 | C17 | H18 | H17 | 116.9° | 120.0° |
| C17 | C18 | C19 | H19 | 66.1° | 60.0° |
| C17 | C18 | C19 | H20 | 53.9° | 60.0° |
| C17 | C18 | C19 | H21 | 173.9° | 180.0° |
| C17 | C18 | C20 | H22 | 54.0° | 60.0° |
| C3 | C12 | C16 | C17 | 7.7° | 60.0° |
| C3 | C12 | C16 | C13 | 128.4° | 120.0° |
| C3 | C12 | C16 | H9 | 115.6° | 120.0° |
| C3 | C12 | C13 | H9 | 115.2° | 120.0° |
| C3 | C12 | C13 | C14 | 34.8° | 120.0° |
| C3 | C12 | C13 | C15 | 143.1° | 60.0° |
| C12 | C3 | C2 | H1 | 177.0° | 180.0° |
| C3 | C12 | C16 | H16 | 128.6° | 180.0° |
| C3 | C12 | C16 | H15 | 113.1° | 60.0° |
| C17 | C16 | C12 | H16 | 120.9° | 119.9° |
| C17 | C16 | C12 | H15 | 120.9° | 120.0° |
| C17 | C16 | C12 | C13 | 120.7° | 180.0° |
| C17 | C16 | C12 | H9 | 123.3° | 60.0° |
| C17 | C16 | H16 | H15 | 117.2° | 120.0° |
| C16 | C17 | H18 | H17 | 116.9° | 120.0° |
| C16 | C12 | C13 | H9 | 115.9° | 120.0° |
| C16 | C12 | C13 | C14 | 94.1° | 120.1° |
| C16 | C12 | C13 | C15 | 88.0° | 60.0° |
| C16 | C12 | C3 | H2 | 72.9° | 60.0° |
| C12 | C16 | H16 | H15 | 117.2° | 120.1° |
| C12 | C16 | C17 | H18 | 77.4° | 60.0° |
| C12 | C16 | C17 | H17 | 164.6° | 180.0° |
| C12 | C13 | C14 | C15 | 177.8° | 179.9° |
| C13 | C12 | C3 | H2 | 56.1° | 60.0° |
| C12 | C13 | C14 | H10 | 177.8° | 180.0° |
| C12 | C13 | C14 | H11 | 2.2° | 0.1° |
| C12 | C13 | C15 | H12 | 180.0° | 60.0° |
| C12 | C13 | C15 | H13 | 60.0° | 180.0° |
| C12 | C13 | C15 | H14 | 60.0° | 60.0° |
| C13 | C12 | C16 | H16 | 0.2° | 60.0° |
| C13 | C12 | C16 | H15 | 118.4° | 60.0° |
| C14 | C13 | C12 | H9 | 150.0° | 0.0° |
| C13 | C14 | H10 | H11 | 180.0° | 179.9° |
| C14 | C13 | C15 | H12 | 2.1° | 120.0° |
| C14 | C13 | C15 | H13 | 122.1° | 0.0° |
| C14 | C13 | C15 | H14 | 117.9° | 119.9° |
| C15 | C13 | C12 | H9 | 27.8° | 180.0° |
| C15 | C13 | C14 | H10 | 0.0° | 0.1° |
| C15 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C15 | H12 | H13 | 120.0° | 120.0° |
| C13 | C15 | H12 | H14 | 120.0° | 120.0° |
| C13 | C15 | H13 | H14 | 120.0° | 120.0° |
| H3 | C5 | N2 | H4 | 0.8° | 0.2° |
| H5 | C7 | C8 | H6 | 0.4° | 0.1° |
| H6 | C8 | C9 | H7 | 0.5° | 0.1° |
| H8 | C10 | C9 | H7 | 0.4° | 0.0° |
| H1 | C2 | C3 | H2 | 65.3° | 60.0° |
| H2 | C3 | C12 | H9 | 171.5° | 179.9° |
| H9 | C12 | C16 | H16 | 115.8° | 59.9° |
| H9 | C12 | C16 | H15 | 2.4° | 180.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H16 | C16 | C17 | H18 | 43.5° | 60.0° |
| H16 | C16 | C17 | H17 | 74.5° | 60.1° |
| H15 | C16 | C17 | H18 | 161.7° | 180.0° |
| H15 | C16 | C17 | H17 | 43.7° | 60.0° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
| H22 | C20 | C21 | H24 | 0.0° | 180.0° |
| H22 | C20 | C21 | H23 | 180.0° | 0.0° |
