H8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | C7 | sing | 1.51Å | 1.38Å | |
| C15 | C11 | sing | 1.53Å | 1.53Å | |
| C7 | C3 | sing | 1.46Å | 1.31Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.41Å | |
| C1 | C3 | doub | 1.40Å | 1.32Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.32Å | Aromatic |
| C11 | N2 | sing | 1.46Å | 1.47Å | |
| C11 | C9 | sing | 1.51Å | 1.40Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.40Å | |
| C6 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.32Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.40Å | |
| C14 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | N3 | sing | 1.35Å | 1.38Å | |
| C16 | O1 | doub | 1.21Å | 1.35Å | |
| N3 | C19 | sing | 1.47Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| O2 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | C7 | 109.2° | 110.3° |
| C8 | N1 | C1 | 110.0° | 110.4° |
| N1 | C8 | H5 | 125.4° | 124.9° |
| C8 | N1 | H14 | 125.0° | 124.8° |
| C8 | C7 | C15 | 133.4° | 135.0° |
| C8 | C7 | C3 | 102.5° | 105.1° |
| C7 | C8 | H5 | 125.4° | 124.9° |
| N1 | C1 | C3 | 101.1° | 105.3° |
| N1 | C1 | C4 | 139.0° | 137.3° |
| C1 | N1 | H14 | 125.0° | 124.8° |
| C7 | C15 | C11 | 108.0° | 109.0° |
| C15 | C7 | C3 | 124.1° | 119.8° |
| C7 | C15 | H17 | 109.8° | 109.5° |
| C7 | C15 | H18 | 109.8° | 109.5° |
| C15 | C11 | N2 | 107.7° | 109.6° |
| C15 | C11 | C9 | 112.0° | 113.5° |
| C15 | C11 | H4 | 108.4° | 106.5° |
| C11 | C15 | H17 | 109.8° | 110.7° |
| C11 | C15 | H18 | 109.8° | 108.6° |
| C7 | C3 | C1 | 117.2° | 108.9° |
| C7 | C3 | C6 | 117.4° | 125.6° |
| C12 | N2 | C11 | 109.4° | 111.0° |
| C12 | N2 | C13 | 109.1° | 111.0° |
| N2 | C12 | H9 | 109.5° | 109.4° |
| N2 | C12 | H10 | 109.4° | 109.5° |
| N2 | C12 | H11 | 109.5° | 109.5° |
| C3 | C1 | C4 | 119.9° | 117.4° |
| C1 | C3 | C6 | 125.4° | 125.5° |
| C1 | C4 | C5 | 119.3° | 117.4° |
| C1 | C4 | H1 | 120.4° | 121.3° |
| C3 | C6 | C9 | 125.8° | 114.2° |
| C3 | C6 | C2 | 117.4° | 115.6° |
| N2 | C11 | C9 | 109.4° | 112.9° |
| C11 | N2 | C13 | 107.6° | 113.0° |
| N2 | C11 | H4 | 109.1° | 106.9° |
| C11 | C9 | C6 | 107.5° | 117.8° |
| C11 | C9 | C10 | 120.7° | 123.1° |
| C9 | C11 | H4 | 110.2° | 107.0° |
| N2 | C13 | C14 | 112.1° | 108.4° |
| N2 | C13 | H12 | 108.8° | 109.7° |
| N2 | C13 | H13 | 108.8° | 109.7° |
| C4 | C5 | C2 | 119.3° | 124.3° |
| C5 | C4 | H1 | 120.4° | 121.3° |
| C4 | C5 | H3 | 120.3° | 117.8° |
| C9 | C6 | C2 | 116.8° | 130.2° |
| C6 | C9 | C10 | 125.5° | 119.1° |
| C6 | C2 | C5 | 118.7° | 119.8° |
| C6 | C2 | H20 | 120.7° | 120.1° |
| C9 | C10 | C14 | 124.4° | 121.6° |
| C9 | C10 | H7 | 117.8° | 119.2° |
| C13 | C14 | C10 | 105.0° | 108.4° |
| C13 | C14 | C16 | 111.2° | 109.7° |
| C13 | C14 | H2 | 106.7° | 109.7° |
| C14 | C13 | H12 | 108.8° | 109.7° |
| C14 | C13 | H13 | 108.8° | 109.7° |
| C2 | C5 | H3 | 120.3° | 117.8° |
| C5 | C2 | H20 | 120.6° | 120.1° |
| C10 | C14 | C16 | 118.6° | 109.7° |
| C10 | C14 | H2 | 108.2° | 109.7° |
| C14 | C10 | H7 | 117.8° | 119.2° |
| C14 | C16 | N3 | 116.7° | 120.0° |
| C14 | C16 | O1 | 120.8° | 120.0° |
| C16 | C14 | H2 | 106.6° | 109.7° |
| N3 | C16 | O1 | 122.6° | 120.0° |
| C16 | N3 | C19 | 119.8° | 120.0° |
| C16 | N3 | H16 | 120.1° | 120.0° |
| N3 | C19 | C20 | 111.3° | 109.5° |
| N3 | C19 | C22 | 110.1° | 109.5° |
| C19 | N3 | H16 | 120.1° | 119.9° |
| N3 | C19 | H19 | 109.5° | 109.4° |
| C21 | C20 | C19 | 109.9° | 109.5° |
| C21 | C20 | H21 | 109.3° | 109.4° |
| C21 | C20 | H22 | 109.4° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.4° |
| C20 | C21 | H24 | 109.5° | 109.4° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C20 | C19 | C22 | 108.7° | 109.5° |
| C20 | C19 | H19 | 108.5° | 109.5° |
| C19 | C20 | H21 | 109.3° | 109.5° |
| C19 | C20 | H22 | 109.4° | 109.5° |
| C19 | C22 | O2 | 109.1° | 109.5° |
| C22 | C19 | H19 | 108.6° | 109.4° |
| C19 | C22 | H26 | 109.5° | 109.5° |
| C19 | C22 | H27 | 109.6° | 109.5° |
| O2 | C22 | H26 | 109.6° | 109.5° |
| O2 | C22 | H27 | 109.6° | 109.5° |
| C22 | O2 | H28 | 109.5° | 114.1° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.7° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | C7 | H5 | 180.0° | 179.8° |
| C8 | N1 | C1 | H14 | 180.0° | 179.9° |
| N1 | C8 | C7 | C15 | 179.5° | 177.3° |
| N1 | C8 | C7 | C3 | 0.0° | 0.1° |
| C8 | N1 | C1 | C3 | 0.0° | 0.2° |
| C8 | N1 | C1 | C4 | 180.0° | 179.6° |
| C7 | C8 | N1 | C1 | 0.0° | 0.2° |
| C8 | C7 | C15 | C3 | 179.3° | 176.9° |
| C8 | C7 | C15 | C11 | 154.1° | 156.5° |
| C8 | C7 | C3 | C1 | 0.0° | 0.0° |
| C8 | C7 | C3 | C6 | 179.9° | 179.9° |
| C7 | C8 | N1 | H14 | 180.0° | 179.7° |
| C8 | C7 | C15 | H17 | 34.4° | 82.3° |
| C8 | C7 | C15 | H18 | 86.1° | 37.8° |
| N1 | C1 | C3 | C7 | 0.0° | 0.2° |
| N1 | C1 | C3 | C4 | 180.0° | 179.9° |
| N1 | C1 | C3 | C6 | 179.9° | 180.0° |
| N1 | C1 | C4 | C5 | 180.0° | 180.0° |
| N1 | C1 | C4 | H1 | 0.0° | 0.3° |
| C1 | N1 | C8 | H5 | 180.0° | 180.0° |
| C7 | C15 | C11 | H17 | 119.8° | 120.5° |
| C7 | C15 | C11 | H18 | 119.8° | 119.3° |
| C15 | C7 | C3 | C1 | 179.5° | 177.7° |
| C15 | C7 | C3 | C6 | 0.4° | 2.2° |
| C7 | C15 | C11 | N2 | 174.0° | 175.9° |
| C7 | C15 | C11 | C9 | 53.7° | 48.7° |
| C7 | C15 | C11 | H4 | 68.1° | 68.8° |
| C15 | C7 | C8 | H5 | 0.6° | 3.0° |
| C7 | C15 | H17 | H18 | 120.7° | 120.1° |
| C11 | C15 | C7 | C3 | 25.2° | 26.6° |
| C15 | C11 | N2 | C12 | 64.5° | 69.2° |
| C15 | C11 | N2 | C9 | 121.9° | 127.6° |
| C15 | C11 | N2 | H4 | 117.5° | 115.0° |
| C15 | C11 | C9 | H4 | 120.7° | 117.1° |
| C15 | C11 | N2 | C13 | 177.1° | 165.3° |
| C15 | C11 | C9 | C6 | 53.4° | 49.9° |
| C15 | C11 | C9 | C10 | 153.2° | 130.3° |
| C11 | C15 | H17 | H18 | 120.7° | 119.7° |
| C7 | C3 | C1 | C6 | 179.9° | 179.9° |
| C7 | C3 | C1 | C4 | 180.0° | 179.7° |
| C7 | C3 | C6 | C9 | 0.2° | 0.8° |
| C7 | C3 | C6 | C2 | 179.9° | 179.9° |
| C3 | C7 | C8 | H5 | 180.0° | 179.9° |
| C3 | C7 | C15 | H17 | 145.0° | 94.6° |
| C3 | C7 | C15 | H18 | 94.6° | 145.4° |
| C12 | N2 | C11 | C13 | 118.4° | 125.4° |
| C12 | N2 | C11 | C9 | 173.5° | 163.2° |
| C12 | N2 | C13 | C14 | 172.4° | 169.8° |
| C12 | N2 | C11 | H4 | 52.9° | 45.8° |
| N2 | C12 | H9 | H10 | 120.0° | 120.0° |
| N2 | C12 | H9 | H11 | 120.0° | 120.0° |
| N2 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | N2 | C13 | H12 | 67.2° | 50.1° |
| C12 | N2 | C13 | H13 | 52.0° | 70.5° |
| C3 | C1 | C4 | C5 | 0.0° | 0.2° |
| C1 | C3 | C6 | C9 | 179.7° | 179.4° |
| C1 | C3 | C6 | C2 | 0.1° | 0.0° |
| C3 | C1 | C4 | H1 | 179.9° | 179.9° |
| C3 | C1 | N1 | H14 | 180.0° | 179.7° |
| C4 | C1 | C3 | C6 | 0.1° | 0.2° |
| C1 | C4 | C5 | H1 | 180.0° | 179.7° |
| C1 | C4 | C5 | C2 | 0.0° | 0.1° |
| C1 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C1 | N1 | H14 | 0.0° | 0.5° |
| C3 | C6 | C9 | C11 | 28.0° | 23.2° |
| C3 | C6 | C9 | C2 | 179.9° | 179.3° |
| C3 | C6 | C9 | C10 | 179.8° | 157.0° |
| C3 | C6 | C2 | C5 | 0.1° | 0.1° |
| C3 | C6 | C2 | H20 | 179.9° | 179.9° |
| N2 | C11 | C9 | H4 | 120.0° | 117.4° |
| N2 | C11 | C9 | C6 | 172.7° | 175.4° |
| N2 | C11 | C9 | C10 | 34.0° | 4.8° |
| C11 | N2 | C13 | C14 | 69.0° | 64.8° |
| C11 | N2 | C12 | H9 | 180.0° | 60.0° |
| C11 | N2 | C12 | H10 | 60.0° | 180.0° |
| C11 | N2 | C12 | H11 | 60.0° | 60.0° |
| C11 | N2 | C13 | H12 | 51.3° | 175.5° |
| C11 | N2 | C13 | H13 | 170.5° | 55.0° |
| N2 | C11 | C15 | H17 | 66.3° | 55.4° |
| N2 | C11 | C15 | H18 | 54.2° | 64.8° |
| C9 | C11 | N2 | C13 | 55.2° | 37.8° |
| C11 | C9 | C6 | C10 | 151.8° | 179.8° |
| C11 | C9 | C6 | C2 | 151.8° | 156.1° |
| C11 | C9 | C10 | C14 | 23.9° | 0.0° |
| C11 | C9 | C10 | H7 | 156.1° | 180.0° |
| C9 | C11 | C15 | H17 | 173.4° | 71.8° |
| C9 | C11 | C15 | H18 | 66.1° | 168.0° |
| N2 | C13 | C14 | H12 | 120.4° | 119.7° |
| N2 | C13 | C14 | H13 | 120.4° | 119.8° |
| N2 | C13 | C14 | C10 | 53.2° | 56.2° |
| N2 | C13 | C14 | C16 | 177.4° | 175.9° |
| N2 | C13 | C14 | H2 | 61.5° | 63.6° |
| C13 | N2 | C11 | H4 | 65.4° | 79.6° |
| C13 | N2 | C12 | H9 | 62.6° | 173.4° |
| C13 | N2 | C12 | H10 | 57.4° | 53.5° |
| C13 | N2 | C12 | H11 | 177.5° | 66.5° |
| N2 | C13 | H12 | H13 | 118.8° | 120.6° |
| C4 | C5 | C2 | C6 | 0.0° | 0.1° |
| C4 | C5 | C2 | H3 | 180.0° | 180.0° |
| C4 | C5 | C2 | H20 | 179.9° | 179.9° |
| C9 | C6 | C2 | C5 | 179.8° | 179.4° |
| C6 | C9 | C10 | C14 | 172.3° | 179.8° |
| C6 | C9 | C11 | H4 | 67.4° | 67.2° |
| C6 | C9 | C10 | H7 | 7.7° | 0.3° |
| C9 | C6 | C2 | H20 | 0.2° | 0.6° |
| C2 | C6 | C9 | C10 | 0.1° | 23.7° |
| C6 | C2 | C5 | H20 | 180.0° | 180.0° |
| C6 | C2 | C5 | H3 | 179.9° | 179.9° |
| C9 | C10 | C14 | C13 | 30.5° | 25.8° |
| C9 | C10 | C14 | H7 | 180.0° | 180.0° |
| C9 | C10 | C14 | C16 | 155.4° | 145.5° |
| C9 | C10 | C14 | H2 | 83.1° | 94.0° |
| C10 | C9 | C11 | H4 | 86.0° | 112.5° |
| C13 | C14 | C10 | C16 | 124.9° | 119.7° |
| C13 | C14 | C10 | H2 | 113.7° | 119.8° |
| C13 | C14 | C16 | H2 | 115.9° | 120.5° |
| C13 | C14 | C16 | N3 | 87.3° | 179.4° |
| C13 | C14 | C16 | O1 | 91.7° | 0.5° |
| C13 | C14 | C10 | H7 | 149.5° | 154.3° |
| C14 | C13 | H12 | H13 | 118.8° | 120.5° |
| C2 | C5 | C4 | H1 | 179.9° | 179.8° |
| C10 | C14 | C16 | H2 | 122.2° | 120.5° |
| C10 | C14 | C16 | N3 | 150.9° | 60.5° |
| C10 | C14 | C16 | O1 | 30.1° | 119.5° |
| C10 | C14 | C13 | H12 | 67.2° | 175.9° |
| C10 | C14 | C13 | H13 | 173.6° | 63.6° |
| C14 | C16 | N3 | O1 | 179.0° | 180.0° |
| C14 | C16 | N3 | C19 | 173.2° | 180.0° |
| C16 | C14 | C10 | H7 | 24.6° | 34.6° |
| C16 | C14 | C13 | H12 | 62.2° | 64.4° |
| C16 | C14 | C13 | H13 | 57.0° | 56.2° |
| C14 | C16 | N3 | H16 | 6.8° | 0.0° |
| C16 | N3 | C19 | H16 | 180.0° | 180.0° |
| C16 | N3 | C19 | C20 | 122.4° | 155.0° |
| C16 | N3 | C19 | C22 | 116.9° | 85.0° |
| N3 | C16 | C14 | H2 | 28.6° | 60.0° |
| C16 | N3 | C19 | H19 | 2.4° | 35.0° |
| O1 | C16 | N3 | C19 | 7.8° | 0.0° |
| O1 | C16 | C14 | H2 | 152.3° | 120.0° |
| O1 | C16 | N3 | H16 | 172.2° | 180.0° |
| N3 | C19 | C20 | C21 | 77.1° | 65.0° |
| N3 | C19 | C20 | C22 | 121.5° | 120.0° |
| N3 | C19 | C20 | H19 | 120.6° | 120.0° |
| N3 | C19 | C22 | H19 | 119.9° | 120.0° |
| N3 | C19 | C22 | O2 | 76.9° | 65.0° |
| N3 | C19 | C20 | H21 | 162.8° | 55.0° |
| N3 | C19 | C20 | H22 | 43.0° | 175.0° |
| N3 | C19 | C22 | H26 | 163.1° | 55.0° |
| N3 | C19 | C22 | H27 | 43.0° | 175.0° |
| C21 | C20 | C19 | H21 | 120.1° | 120.0° |
| C21 | C20 | C19 | H22 | 120.1° | 120.0° |
| C21 | C20 | C19 | C22 | 161.4° | 175.0° |
| C21 | C20 | C19 | H19 | 43.5° | 55.0° |
| C21 | C20 | H21 | H22 | 119.8° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C20 | C19 | C22 | H19 | 117.9° | 120.0° |
| C20 | C19 | C22 | O2 | 160.9° | 55.0° |
| C20 | C19 | N3 | H16 | 57.6° | 25.1° |
| C19 | C20 | H21 | H22 | 119.8° | 120.0° |
| C19 | C20 | C21 | H23 | 180.0° | 60.0° |
| C19 | C20 | C21 | H24 | 60.0° | 60.0° |
| C19 | C20 | C21 | H25 | 60.0° | 180.0° |
| C20 | C19 | C22 | H26 | 41.0° | 175.0° |
| C20 | C19 | C22 | H27 | 79.1° | 65.0° |
| C19 | C22 | O2 | H26 | 119.9° | 120.0° |
| C19 | C22 | O2 | H27 | 120.0° | 120.0° |
| C22 | C19 | N3 | H16 | 63.1° | 95.0° |
| C22 | C19 | C20 | H21 | 41.4° | 65.0° |
| C22 | C19 | C20 | H22 | 78.5° | 55.0° |
| C19 | C22 | H26 | H27 | 120.1° | 120.0° |
| C19 | C22 | O2 | H28 | 180.0° | 180.0° |
| O2 | C22 | C19 | H19 | 43.0° | 175.0° |
| O2 | C22 | H26 | H27 | 120.2° | 120.0° |
| H1 | C4 | C5 | H3 | 0.1° | 0.2° |
| H2 | C14 | C10 | H7 | 96.9° | 86.0° |
| H2 | C14 | C13 | H12 | 178.1° | 56.2° |
| H2 | C14 | C13 | H13 | 58.9° | 176.7° |
| H3 | C5 | C2 | H20 | 0.1° | 0.1° |
| H4 | C11 | C15 | H17 | 51.7° | 170.7° |
| H4 | C11 | C15 | H18 | 172.1° | 50.5° |
| H5 | C8 | N1 | H14 | 0.0° | 0.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H16 | N3 | C19 | H19 | 177.6° | 145.0° |
| H19 | C19 | C20 | H21 | 76.6° | 175.0° |
| H19 | C19 | C20 | H22 | 163.6° | 65.0° |
| H19 | C19 | C22 | H26 | 76.9° | 65.0° |
| H19 | C19 | C22 | H27 | 163.0° | 55.0° |
| H21 | C20 | C21 | H23 | 59.9° | 180.0° |
| H21 | C20 | C21 | H24 | 60.1° | 60.0° |
| H21 | C20 | C21 | H25 | 179.9° | 60.0° |
| H22 | C20 | C21 | H23 | 59.9° | 60.0° |
| H22 | C20 | C21 | H24 | 179.9° | 180.0° |
| H22 | C20 | C21 | H25 | 60.1° | 60.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.1° |
| H26 | C22 | O2 | H28 | 60.1° | 60.0° |
| H27 | C22 | O2 | H28 | 60.0° | 60.0° |
