2Q8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| O | C13 | doub | 1.21Å | 1.23Å | |
| C20 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C19 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.51Å | |
| C13 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.52Å | 1.51Å | |
| C7 | N | sing | 1.40Å | 1.45Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.34Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | O1 | doub | 1.21Å | 1.23Å | |
| C18 | C4 | sing | 1.47Å | 1.48Å | |
| N | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.44Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | C14 | sing | 1.51Å | 1.50Å | |
| C5 | C16 | sing | 1.51Å | 1.51Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| C9 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C20 | 108.7° | 109.2° |
| C | C1 | C2 | 110.3° | 109.2° |
| C | C1 | C19 | 110.0° | 109.2° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| O | C13 | C10 | 119.3° | 120.0° |
| O | C13 | N1 | 122.6° | 120.0° |
| C20 | C1 | C2 | 109.3° | 109.2° |
| C20 | C1 | C19 | 109.9° | 109.3° |
| C1 | C20 | H3 | 109.5° | 109.5° |
| C1 | C20 | H4 | 109.5° | 109.5° |
| C1 | C20 | H5 | 109.5° | 109.5° |
| C2 | C1 | C19 | 108.6° | 110.7° |
| C1 | C2 | C3 | 114.1° | 109.4° |
| C1 | C2 | H19 | 108.3° | 109.5° |
| C1 | C2 | H20 | 108.3° | 109.5° |
| C1 | C19 | C18 | 115.4° | 108.4° |
| C1 | C19 | H1 | 107.9° | 109.7° |
| C1 | C19 | H2 | 107.9° | 109.7° |
| C12 | C11 | C10 | 120.8° | 119.9° |
| C11 | C12 | C7 | 120.0° | 120.1° |
| C11 | C12 | H21 | 120.0° | 119.9° |
| C12 | C11 | H22 | 119.6° | 120.1° |
| C11 | C10 | C13 | 119.1° | 120.1° |
| C11 | C10 | C9 | 118.9° | 119.8° |
| C10 | C11 | H22 | 119.6° | 120.0° |
| C12 | C7 | N | 119.9° | 119.9° |
| C12 | C7 | C8 | 119.6° | 120.2° |
| C7 | C12 | H21 | 120.0° | 120.0° |
| C10 | C13 | N1 | 118.1° | 119.9° |
| C13 | C10 | C9 | 122.0° | 120.1° |
| C13 | N1 | H23 | 120.0° | 120.0° |
| C13 | N1 | H24 | 120.0° | 120.0° |
| C2 | C3 | N | 127.3° | 129.4° |
| C2 | C3 | C4 | 124.7° | 122.8° |
| C3 | C2 | H19 | 108.3° | 109.6° |
| C3 | C2 | H20 | 108.3° | 109.3° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C10 | C9 | H25 | 119.6° | 120.0° |
| C19 | C18 | O1 | 120.1° | 122.4° |
| C19 | C18 | C4 | 118.1° | 115.2° |
| C18 | C19 | H1 | 108.0° | 109.7° |
| C18 | C19 | H2 | 108.0° | 109.7° |
| N | C7 | C8 | 120.4° | 119.9° |
| C7 | N | C3 | 126.0° | 124.9° |
| C7 | N | C6 | 124.6° | 124.9° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C7 | C8 | H26 | 120.1° | 119.9° |
| N | C3 | C4 | 108.0° | 107.8° |
| C3 | N | C6 | 109.3° | 110.3° |
| C3 | C4 | C18 | 118.5° | 121.8° |
| C3 | C4 | C5 | 106.8° | 106.5° |
| O1 | C18 | C4 | 121.9° | 122.4° |
| C18 | C4 | C5 | 134.7° | 131.7° |
| N | C6 | C5 | 108.0° | 109.1° |
| N | C6 | C14 | 132.6° | 127.9° |
| C4 | C5 | C6 | 107.9° | 106.4° |
| C4 | C5 | C16 | 127.3° | 130.0° |
| C8 | C9 | H25 | 119.6° | 120.0° |
| C9 | C8 | H26 | 120.1° | 120.0° |
| C5 | C6 | C14 | 119.4° | 123.0° |
| C6 | C5 | C16 | 124.8° | 123.6° |
| C6 | C14 | N2 | 114.9° | 108.4° |
| C6 | C14 | H17 | 108.1° | 109.7° |
| C6 | C14 | H18 | 108.1° | 109.7° |
| C5 | C16 | C15 | 108.8° | 108.0° |
| C5 | C16 | H9 | 109.6° | 109.8° |
| C5 | C16 | H10 | 109.6° | 109.7° |
| C14 | N2 | C15 | 111.1° | 111.4° |
| C14 | N2 | C17 | 110.5° | 111.0° |
| N2 | C14 | H17 | 108.1° | 109.7° |
| N2 | C14 | H18 | 108.1° | 109.7° |
| C16 | C15 | N2 | 114.1° | 109.4° |
| C15 | C16 | H9 | 109.7° | 109.8° |
| C15 | C16 | H10 | 109.6° | 109.7° |
| C16 | C15 | H11 | 108.3° | 109.5° |
| C16 | C15 | H12 | 108.3° | 109.5° |
| C15 | N2 | C17 | 110.8° | 111.0° |
| N2 | C15 | H11 | 108.3° | 109.4° |
| N2 | C15 | H12 | 108.3° | 109.5° |
| N2 | C17 | H14 | 109.5° | 109.5° |
| N2 | C17 | H15 | 109.5° | 109.4° |
| N2 | C17 | H16 | 109.5° | 109.4° |
| H1 | C19 | H2 | 109.5° | 109.6° |
| H3 | C20 | H4 | 109.4° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.8° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.6° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.7° |
| H19 | C2 | H20 | 109.5° | 109.6° |
| H23 | N1 | H24 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C20 | C2 | 120.4° | 119.4° |
| C | C1 | C20 | C19 | 120.5° | 119.4° |
| C | C1 | C2 | C19 | 120.6° | 120.3° |
| C | C1 | C2 | C3 | 75.5° | 67.9° |
| C | C1 | C19 | C18 | 69.6° | 55.6° |
| C | C1 | C19 | H1 | 169.5° | 64.2° |
| C | C1 | C19 | H2 | 51.2° | 175.3° |
| C | C1 | C20 | H3 | 180.0° | 59.4° |
| C | C1 | C20 | H4 | 60.0° | 60.6° |
| C | C1 | C20 | H5 | 60.0° | 179.4° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C | C1 | C2 | H19 | 45.2° | 52.2° |
| C | C1 | C2 | H20 | 163.8° | 172.4° |
| O | C13 | C10 | C11 | 23.5° | 0.0° |
| O | C13 | C10 | N1 | 179.4° | 180.0° |
| O | C13 | C10 | C9 | 154.7° | 179.9° |
| O | C13 | N1 | H23 | 0.0° | 179.9° |
| O | C13 | N1 | H24 | 180.0° | 0.0° |
| C20 | C1 | C2 | C19 | 119.9° | 120.4° |
| C20 | C1 | C2 | C3 | 165.0° | 172.7° |
| C20 | C1 | C19 | C18 | 170.7° | 174.9° |
| C20 | C1 | C19 | H1 | 49.8° | 55.2° |
| C20 | C1 | C19 | H2 | 68.5° | 65.3° |
| C1 | C20 | H3 | H4 | 120.0° | 120.0° |
| C1 | C20 | H3 | H5 | 120.0° | 120.0° |
| C1 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C1 | C | H6 | 180.0° | 179.4° |
| C20 | C1 | C | H7 | 60.0° | 60.6° |
| C20 | C1 | C | H8 | 60.0° | 59.4° |
| C20 | C1 | C2 | H19 | 74.3° | 67.1° |
| C20 | C1 | C2 | H20 | 44.4° | 53.0° |
| C1 | C2 | C3 | H19 | 120.7° | 120.1° |
| C1 | C2 | C3 | H20 | 120.7° | 119.8° |
| C2 | C1 | C19 | C18 | 51.1° | 64.7° |
| C1 | C2 | C3 | N | 155.0° | 159.7° |
| C1 | C2 | C3 | C4 | 21.9° | 20.1° |
| C2 | C1 | C19 | H1 | 69.8° | 175.5° |
| C2 | C1 | C19 | H2 | 172.0° | 55.0° |
| C2 | C1 | C20 | H3 | 59.6° | 60.0° |
| C2 | C1 | C20 | H4 | 60.4° | 180.0° |
| C2 | C1 | C20 | H5 | 179.6° | 60.0° |
| C2 | C1 | C | H6 | 60.2° | 60.0° |
| C2 | C1 | C | H7 | 179.8° | 180.0° |
| C2 | C1 | C | H8 | 59.8° | 60.0° |
| C1 | C2 | H19 | H20 | 117.9° | 120.1° |
| C19 | C1 | C2 | C3 | 45.1° | 52.4° |
| C1 | C19 | C18 | H1 | 120.9° | 119.8° |
| C1 | C19 | C18 | H2 | 120.9° | 119.8° |
| C1 | C19 | C18 | O1 | 145.9° | 137.4° |
| C1 | C19 | C18 | C4 | 32.2° | 42.9° |
| C1 | C19 | H1 | H2 | 117.3° | 120.6° |
| C19 | C1 | C20 | H3 | 59.5° | 178.8° |
| C19 | C1 | C20 | H4 | 179.5° | 58.8° |
| C19 | C1 | C20 | H5 | 60.5° | 61.2° |
| C19 | C1 | C | H6 | 59.6° | 61.2° |
| C19 | C1 | C | H7 | 60.4° | 58.8° |
| C19 | C1 | C | H8 | 179.6° | 178.8° |
| C19 | C1 | C2 | H19 | 165.8° | 172.5° |
| C19 | C1 | C2 | H20 | 75.5° | 67.3° |
| C12 | C11 | C10 | H22 | 180.0° | 179.9° |
| C11 | C12 | C7 | H21 | 180.0° | 180.0° |
| C12 | C11 | C10 | C13 | 177.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C11 | C12 | C7 | N | 179.7° | 180.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.2° |
| C10 | C11 | C12 | C7 | 0.9° | 0.0° |
| C11 | C10 | C13 | C9 | 178.2° | 179.9° |
| C11 | C10 | C13 | N1 | 157.1° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.2° |
| C10 | C11 | C12 | H21 | 179.0° | 180.0° |
| C11 | C10 | C9 | H25 | 180.0° | 180.0° |
| C12 | C7 | N | C8 | 179.5° | 179.8° |
| C12 | C7 | N | C3 | 125.1° | 65.2° |
| C12 | C7 | N | C6 | 51.9° | 114.7° |
| C12 | C7 | C8 | C9 | 0.6° | 0.4° |
| C7 | C12 | C11 | H22 | 179.1° | 179.9° |
| C12 | C7 | C8 | H26 | 179.4° | 179.7° |
| C13 | C10 | C9 | C8 | 178.2° | 179.8° |
| C13 | C10 | C11 | H22 | 2.6° | 0.1° |
| C10 | C13 | N1 | H23 | 179.4° | 0.1° |
| C10 | C13 | N1 | H24 | 0.6° | 180.0° |
| C13 | C10 | C9 | H25 | 1.8° | 0.1° |
| N1 | C13 | C10 | C9 | 24.7° | 0.1° |
| C13 | N1 | H23 | H24 | 180.0° | 179.9° |
| C2 | C3 | N | C7 | 0.3° | 0.3° |
| C2 | C3 | N | C4 | 177.3° | 179.8° |
| C2 | C3 | C4 | C18 | 0.2° | 0.3° |
| C2 | C3 | N | C6 | 177.1° | 179.9° |
| C2 | C3 | C4 | C5 | 177.0° | 179.8° |
| C3 | C2 | H19 | H20 | 117.9° | 119.9° |
| C10 | C9 | C8 | C7 | 0.7° | 0.4° |
| C10 | C9 | C8 | H25 | 180.0° | 179.9° |
| C9 | C10 | C11 | H22 | 179.2° | 180.0° |
| C10 | C9 | C8 | H26 | 179.3° | 179.8° |
| C19 | C18 | C4 | C3 | 5.2° | 11.7° |
| C19 | C18 | O1 | C4 | 178.0° | 179.7° |
| C19 | C18 | C4 | C5 | 179.1° | 168.2° |
| C18 | C19 | H1 | H2 | 117.3° | 120.5° |
| C7 | N | C3 | C6 | 177.4° | 179.9° |
| C7 | N | C3 | C4 | 177.6° | 179.9° |
| N | C7 | C8 | C9 | 178.9° | 179.8° |
| C7 | N | C6 | C5 | 177.4° | 180.0° |
| C7 | N | C6 | C14 | 1.2° | 0.0° |
| N | C7 | C12 | H21 | 0.2° | 0.0° |
| N | C7 | C8 | H26 | 1.1° | 0.0° |
| C8 | C7 | N | C3 | 54.4° | 115.0° |
| C8 | C7 | N | C6 | 128.5° | 65.1° |
| C7 | C8 | C9 | H26 | 180.0° | 179.8° |
| C8 | C7 | C12 | H21 | 179.8° | 179.8° |
| C7 | C8 | C9 | H25 | 179.3° | 179.7° |
| N | C3 | C4 | C18 | 177.3° | 179.9° |
| N | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | N | C6 | C5 | 0.1° | 0.1° |
| C3 | N | C6 | C14 | 178.7° | 179.9° |
| N | C3 | C2 | H19 | 34.4° | 39.6° |
| N | C3 | C2 | H20 | 84.3° | 80.5° |
| C3 | C4 | C18 | O1 | 172.9° | 168.6° |
| C3 | C4 | C18 | C5 | 175.8° | 179.9° |
| C4 | C3 | N | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C16 | 177.8° | 179.8° |
| C4 | C3 | C2 | H19 | 142.6° | 140.2° |
| C4 | C3 | C2 | H20 | 98.8° | 99.7° |
| O1 | C18 | C4 | C5 | 2.9° | 11.5° |
| O1 | C18 | C19 | H1 | 93.3° | 17.6° |
| O1 | C18 | C19 | H2 | 25.0° | 102.8° |
| C18 | C4 | C5 | C6 | 176.6° | 179.8° |
| C18 | C4 | C5 | C16 | 1.7° | 0.2° |
| C4 | C18 | C19 | H1 | 88.7° | 162.7° |
| C4 | C18 | C19 | H2 | 153.1° | 76.9° |
| N | C6 | C5 | C4 | 0.3° | 0.2° |
| N | C6 | C5 | C14 | 178.8° | 180.0° |
| N | C6 | C5 | C16 | 178.0° | 179.8° |
| N | C6 | C14 | N2 | 166.2° | 163.3° |
| N | C6 | C14 | H17 | 73.0° | 43.6° |
| N | C6 | C14 | H18 | 45.5° | 76.9° |
| C4 | C5 | C6 | C16 | 178.3° | 180.0° |
| C4 | C5 | C6 | C14 | 179.1° | 179.9° |
| C4 | C5 | C16 | C15 | 165.2° | 164.3° |
| C4 | C5 | C16 | H9 | 74.9° | 76.0° |
| C4 | C5 | C16 | H10 | 45.3° | 44.7° |
| C5 | C6 | C14 | N2 | 15.3° | 16.8° |
| C6 | C5 | C16 | C15 | 12.8° | 15.7° |
| C6 | C5 | C16 | H9 | 107.1° | 104.0° |
| C6 | C5 | C16 | H10 | 132.7° | 135.3° |
| C5 | C6 | C14 | H17 | 105.5° | 136.5° |
| C5 | C6 | C14 | H18 | 136.1° | 103.0° |
| C14 | C6 | C5 | C16 | 0.8° | 0.1° |
| C6 | C14 | N2 | H17 | 120.8° | 119.7° |
| C6 | C14 | N2 | H18 | 120.8° | 119.8° |
| C6 | C14 | N2 | C15 | 45.4° | 51.7° |
| C6 | C14 | N2 | C17 | 168.9° | 175.9° |
| C6 | C14 | H17 | H18 | 117.5° | 120.5° |
| C5 | C16 | C15 | H9 | 119.9° | 119.7° |
| C5 | C16 | C15 | H10 | 119.9° | 119.6° |
| C5 | C16 | C15 | N2 | 43.7° | 48.9° |
| C5 | C16 | H9 | H10 | 120.3° | 120.7° |
| C5 | C16 | C15 | H11 | 164.4° | 168.8° |
| C5 | C16 | C15 | H12 | 77.0° | 71.1° |
| C14 | N2 | C15 | C16 | 61.8° | 71.3° |
| C14 | N2 | C15 | C17 | 123.3° | 124.2° |
| C14 | N2 | C15 | H11 | 177.5° | 168.7° |
| C14 | N2 | C15 | H12 | 58.9° | 48.7° |
| C14 | N2 | C17 | H14 | 180.0° | 60.6° |
| C14 | N2 | C17 | H15 | 60.0° | 59.5° |
| C14 | N2 | C17 | H16 | 60.0° | 179.4° |
| N2 | C14 | H17 | H18 | 117.5° | 120.5° |
| C16 | C15 | N2 | H11 | 120.7° | 120.0° |
| C16 | C15 | N2 | H12 | 120.7° | 120.0° |
| C16 | C15 | N2 | C17 | 174.9° | 164.4° |
| C15 | C16 | H9 | H10 | 120.3° | 120.7° |
| C16 | C15 | H11 | H12 | 117.9° | 120.1° |
| N2 | C15 | C16 | H9 | 76.2° | 70.9° |
| N2 | C15 | C16 | H10 | 163.6° | 168.4° |
| N2 | C15 | H11 | H12 | 117.9° | 120.0° |
| C15 | N2 | C17 | H14 | 56.4° | 63.9° |
| C15 | N2 | C17 | H15 | 63.6° | 176.0° |
| C15 | N2 | C17 | H16 | 176.4° | 56.1° |
| C15 | N2 | C14 | H17 | 75.4° | 171.4° |
| C15 | N2 | C14 | H18 | 166.2° | 68.1° |
| C17 | N2 | C15 | H11 | 54.2° | 44.5° |
| C17 | N2 | C15 | H12 | 64.4° | 75.6° |
| N2 | C17 | H14 | H15 | 120.0° | 120.0° |
| N2 | C17 | H14 | H16 | 120.0° | 120.0° |
| N2 | C17 | H15 | H16 | 120.0° | 119.9° |
| C17 | N2 | C14 | H17 | 48.1° | 64.4° |
| C17 | N2 | C14 | H18 | 70.4° | 56.1° |
| H3 | C20 | H4 | H5 | 120.0° | 119.9° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C16 | C15 | H11 | 44.5° | 49.1° |
| H9 | C16 | C15 | H12 | 163.1° | 169.2° |
| H10 | C16 | C15 | H11 | 75.7° | 71.6° |
| H10 | C16 | C15 | H12 | 42.9° | 48.4° |
| H14 | C17 | H15 | H16 | 120.0° | 120.1° |
| H21 | C12 | C11 | H22 | 1.0° | 0.0° |
| H25 | C9 | C8 | H26 | 0.7° | 0.1° |
