A1JVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C14 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.38Å | |
| C9 | N1 | sing | 1.40Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| O3 | C15 | sing | 1.34Å | 1.38Å | |
| N1 | C15 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C15 | O4 | doub | 1.22Å | 1.21Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.54Å | |
| O1 | C | doub | 1.21Å | 1.22Å | |
| C | O | sing | 1.34Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C18 | C19 | H21 | 120.1° | 119.9° |
| C19 | C18 | H22 | 119.9° | 119.9° |
| C18 | C17 | C16 | 120.9° | 119.9° |
| C18 | C17 | H11 | 119.5° | 120.0° |
| C17 | C18 | H22 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C19 | C20 | H12 | 119.9° | 120.0° |
| C20 | C19 | H21 | 120.1° | 119.9° |
| C17 | C16 | C21 | 118.0° | 119.7° |
| C17 | C16 | C11 | 121.0° | 120.1° |
| C16 | C17 | H11 | 119.6° | 120.1° |
| C20 | C21 | C16 | 120.8° | 119.9° |
| C21 | C20 | H12 | 119.9° | 119.9° |
| C20 | C21 | H13 | 119.6° | 120.1° |
| C21 | C16 | C11 | 121.0° | 120.1° |
| C16 | C21 | H13 | 119.6° | 120.1° |
| C16 | C11 | C12 | 121.1° | 120.0° |
| C16 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | C13 | 121.7° | 120.2° |
| C12 | C11 | C10 | 118.8° | 120.0° |
| C11 | C12 | H20 | 119.2° | 119.9° |
| C12 | C13 | C14 | 117.9° | 120.1° |
| C12 | C13 | H10 | 121.1° | 120.0° |
| C13 | C12 | H20 | 119.1° | 119.9° |
| C11 | C10 | C9 | 119.4° | 119.7° |
| C11 | C10 | H9 | 120.3° | 120.1° |
| C13 | C14 | C9 | 121.9° | 119.9° |
| C13 | C14 | O3 | 128.7° | 132.9° |
| C14 | C13 | H10 | 121.0° | 119.9° |
| C10 | C9 | C14 | 120.3° | 120.2° |
| C10 | C9 | N1 | 133.7° | 133.3° |
| C9 | C10 | H9 | 120.3° | 120.2° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C5 | C4 | C3 | 110.6° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.4° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.1° | 109.4° |
| C4 | C5 | H4 | 109.1° | 109.5° |
| C5 | C6 | C1 | 112.0° | 109.5° |
| C6 | C5 | H3 | 109.1° | 109.5° |
| C6 | C5 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C9 | C14 | O3 | 109.4° | 107.2° |
| C14 | C9 | N1 | 105.8° | 106.5° |
| C14 | O3 | C15 | 107.3° | 109.2° |
| C9 | N1 | C15 | 109.5° | 107.5° |
| C9 | N1 | C8 | 126.0° | 126.2° |
| C4 | C3 | C2 | 111.3° | 109.5° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H15 | 109.0° | 109.4° |
| C4 | C3 | H16 | 109.0° | 109.4° |
| C6 | C1 | N | 109.2° | 109.5° |
| C6 | C1 | C2 | 109.4° | 109.5° |
| C6 | C1 | C | 110.6° | 109.4° |
| C1 | C6 | H5 | 108.9° | 109.4° |
| C1 | C6 | H6 | 108.8° | 109.4° |
| O3 | C15 | N1 | 108.0° | 109.5° |
| O3 | C15 | O4 | 122.7° | 125.3° |
| C15 | N1 | C8 | 123.8° | 126.3° |
| N1 | C15 | O4 | 129.3° | 125.3° |
| N1 | C8 | C7 | 108.4° | 109.5° |
| N1 | C8 | H7 | 109.7° | 109.5° |
| N1 | C8 | H8 | 109.8° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C2 | C3 | H15 | 109.0° | 109.5° |
| C2 | C3 | H16 | 109.0° | 109.5° |
| C3 | C2 | H17 | 108.7° | 109.4° |
| C3 | C2 | H18 | 108.7° | 109.4° |
| C8 | C7 | O2 | 120.3° | 120.0° |
| C8 | C7 | N | 116.8° | 120.0° |
| C7 | C8 | H7 | 109.7° | 109.4° |
| C7 | C8 | H8 | 109.7° | 109.4° |
| O2 | C7 | N | 122.9° | 120.0° |
| C7 | N | C1 | 124.2° | 120.0° |
| C7 | N | H14 | 117.9° | 120.0° |
| N | C1 | C2 | 110.8° | 109.5° |
| N | C1 | C | 109.4° | 109.5° |
| C1 | N | H14 | 117.9° | 120.0° |
| C2 | C1 | C | 107.4° | 109.5° |
| C1 | C2 | H17 | 108.7° | 109.5° |
| C1 | C2 | H18 | 108.6° | 109.5° |
| C1 | C | O1 | 123.1° | 120.0° |
| C1 | C | O | 113.3° | 120.0° |
| O1 | C | O | 123.5° | 120.0° |
| C | O | H19 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H22 | 180.0° | 179.9° |
| C18 | C19 | C20 | H21 | 180.0° | 179.2° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.8° |
| C19 | C18 | C17 | H11 | 179.8° | 179.7° |
| C18 | C19 | C20 | H12 | 179.3° | 179.2° |
| C17 | C18 | C19 | C20 | 0.8° | 0.5° |
| C18 | C17 | C16 | H11 | 180.0° | 179.7° |
| C18 | C17 | C16 | C21 | 0.4° | 0.2° |
| C18 | C17 | C16 | C11 | 178.8° | 179.8° |
| C17 | C18 | C19 | H21 | 179.2° | 179.7° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.5° |
| C19 | C20 | C21 | H13 | 179.9° | 180.0° |
| C20 | C19 | C18 | H22 | 179.2° | 179.5° |
| C17 | C16 | C21 | C20 | 0.5° | 0.0° |
| C17 | C16 | C21 | C11 | 179.2° | 180.0° |
| C17 | C16 | C11 | C12 | 28.5° | 0.0° |
| C17 | C16 | C11 | C10 | 151.7° | 179.9° |
| C17 | C16 | C21 | H13 | 179.5° | 179.5° |
| C16 | C17 | C18 | H22 | 179.8° | 180.0° |
| C20 | C21 | C16 | H13 | 180.0° | 179.5° |
| C20 | C21 | C16 | C11 | 178.7° | 179.9° |
| C21 | C20 | C19 | H21 | 179.2° | 180.0° |
| C21 | C16 | C11 | C12 | 152.3° | 180.0° |
| C21 | C16 | C11 | C10 | 27.5° | 0.1° |
| C21 | C16 | C17 | H11 | 179.6° | 180.0° |
| C16 | C21 | C20 | H12 | 179.9° | 179.5° |
| C16 | C11 | C12 | C10 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 178.8° | 180.0° |
| C16 | C11 | C10 | C9 | 179.2° | 180.0° |
| C16 | C11 | C10 | H9 | 0.8° | 0.0° |
| C11 | C16 | C17 | H11 | 1.2° | 0.1° |
| C11 | C16 | C21 | H13 | 1.3° | 0.5° |
| C16 | C11 | C12 | H20 | 1.2° | 0.1° |
| C11 | C12 | C13 | H20 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 0.7° | 0.1° |
| C12 | C11 | C10 | H9 | 179.3° | 180.0° |
| C11 | C12 | C13 | H10 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 1.1° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.1° | 0.0° |
| C12 | C13 | C14 | O3 | 176.0° | 179.4° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C11 | C10 | C9 | N1 | 174.4° | 180.0° |
| C10 | C11 | C12 | H20 | 178.9° | 179.9° |
| C13 | C14 | C9 | C10 | 1.6° | 0.0° |
| C13 | C14 | C9 | O3 | 177.6° | 179.5° |
| C13 | C14 | C9 | N1 | 176.9° | 180.0° |
| C13 | C14 | O3 | C15 | 177.3° | 179.7° |
| C14 | C13 | C12 | H20 | 179.8° | 179.9° |
| C10 | C9 | C14 | N1 | 175.3° | 180.0° |
| C10 | C9 | C14 | O3 | 176.1° | 179.5° |
| C10 | C9 | N1 | C15 | 175.5° | 179.5° |
| C10 | C9 | N1 | C8 | 4.4° | 0.2° |
| C4 | C5 | C6 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | H4 | 120.2° | 120.0° |
| C5 | C4 | C3 | H1 | 120.2° | 119.9° |
| C5 | C4 | C3 | H2 | 120.2° | 120.1° |
| C4 | C5 | C6 | C1 | 57.7° | 60.0° |
| C5 | C4 | C3 | C2 | 55.6° | 60.0° |
| C5 | C4 | H1 | H2 | 119.5° | 120.0° |
| C4 | C5 | H3 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | H5 | 178.1° | 180.0° |
| C4 | C5 | C6 | H6 | 62.7° | 60.0° |
| C5 | C4 | C3 | H15 | 175.8° | 180.0° |
| C5 | C4 | C3 | H16 | 64.7° | 60.1° |
| C6 | C5 | C4 | C3 | 56.9° | 59.9° |
| C5 | C6 | C1 | H5 | 120.4° | 120.0° |
| C5 | C6 | C1 | H6 | 120.4° | 120.0° |
| C5 | C6 | C1 | N | 66.3° | 60.0° |
| C5 | C6 | C1 | C2 | 55.0° | 60.0° |
| C5 | C6 | C1 | C | 173.2° | 180.0° |
| C6 | C5 | C4 | H1 | 63.2° | 60.0° |
| C6 | C5 | C4 | H2 | 177.1° | 180.0° |
| C6 | C5 | H3 | H4 | 119.4° | 120.0° |
| C5 | C6 | H5 | H6 | 118.8° | 120.1° |
| C9 | C14 | O3 | C15 | 0.1° | 0.3° |
| C14 | C9 | N1 | C15 | 1.1° | 0.4° |
| C14 | C9 | N1 | C8 | 170.0° | 179.9° |
| C14 | C9 | C10 | H9 | 179.4° | 180.0° |
| C9 | C14 | C13 | H10 | 178.8° | 180.0° |
| O3 | C14 | C9 | N1 | 0.7° | 0.5° |
| C14 | O3 | C15 | N1 | 0.6° | 0.0° |
| C14 | O3 | C15 | O4 | 179.0° | 180.0° |
| O3 | C14 | C13 | H10 | 4.0° | 0.6° |
| C9 | N1 | C15 | O3 | 1.1° | 0.3° |
| C9 | N1 | C15 | C8 | 171.3° | 179.7° |
| C9 | N1 | C15 | O4 | 178.5° | 179.7° |
| C9 | N1 | C8 | C7 | 76.8° | 90.3° |
| C9 | N1 | C8 | H7 | 43.1° | 29.7° |
| C9 | N1 | C8 | H8 | 163.4° | 149.7° |
| N1 | C9 | C10 | H9 | 5.6° | 0.0° |
| C4 | C3 | C2 | H15 | 120.3° | 120.0° |
| C4 | C3 | C2 | H16 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 54.9° | 60.0° |
| C3 | C4 | H1 | H2 | 119.5° | 120.0° |
| C3 | C4 | C5 | H3 | 63.3° | 60.0° |
| C3 | C4 | C5 | H4 | 177.1° | 180.0° |
| C4 | C3 | H15 | H16 | 119.2° | 119.9° |
| C4 | C3 | C2 | H17 | 65.6° | 180.0° |
| C4 | C3 | C2 | H18 | 175.4° | 60.0° |
| C6 | C1 | C2 | C3 | 53.8° | 60.0° |
| C6 | C1 | N | C7 | 72.9° | 180.0° |
| C6 | C1 | N | C2 | 120.5° | 120.0° |
| C6 | C1 | N | C | 121.2° | 120.0° |
| C6 | C1 | C2 | C | 120.1° | 120.0° |
| C6 | C1 | C | O1 | 16.6° | 25.0° |
| C6 | C1 | C | O | 160.7° | 155.0° |
| C1 | C6 | C5 | H3 | 62.5° | 60.0° |
| C1 | C6 | C5 | H4 | 177.8° | 180.0° |
| C1 | C6 | H5 | H6 | 118.8° | 119.9° |
| C6 | C1 | N | H14 | 107.1° | 0.0° |
| C6 | C1 | C2 | H17 | 66.7° | 180.0° |
| C6 | C1 | C2 | H18 | 174.3° | 60.0° |
| O3 | C15 | N1 | O4 | 179.6° | 180.0° |
| O3 | C15 | N1 | C8 | 170.2° | 180.0° |
| C15 | N1 | C8 | C7 | 93.1° | 90.1° |
| C15 | N1 | C8 | H7 | 147.0° | 150.0° |
| C15 | N1 | C8 | H8 | 26.7° | 29.9° |
| C8 | N1 | C15 | O4 | 10.1° | 0.0° |
| N1 | C8 | C7 | H7 | 119.8° | 120.0° |
| N1 | C8 | C7 | H8 | 119.8° | 120.0° |
| N1 | C8 | C7 | O2 | 29.3° | 0.0° |
| N1 | C8 | C7 | N | 152.2° | 180.0° |
| N1 | C8 | H7 | H8 | 120.5° | 120.0° |
| C3 | C2 | C1 | N | 66.7° | 60.0° |
| C3 | C2 | C1 | H17 | 120.5° | 120.0° |
| C3 | C2 | C1 | H18 | 120.5° | 120.0° |
| C3 | C2 | C1 | C | 173.9° | 180.0° |
| C2 | C3 | C4 | H1 | 64.6° | 60.0° |
| C2 | C3 | C4 | H2 | 175.8° | 180.0° |
| C2 | C3 | H15 | H16 | 119.1° | 120.1° |
| C3 | C2 | H17 | H18 | 118.5° | 120.0° |
| C8 | C7 | O2 | N | 178.3° | 180.0° |
| C8 | C7 | N | C1 | 175.0° | 180.0° |
| C7 | C8 | H7 | H8 | 120.5° | 120.0° |
| C8 | C7 | N | H14 | 5.0° | 0.0° |
| O2 | C7 | N | C1 | 3.4° | 0.0° |
| O2 | C7 | C8 | H7 | 149.2° | 120.0° |
| O2 | C7 | C8 | H8 | 90.5° | 120.0° |
| O2 | C7 | N | H14 | 176.6° | 179.9° |
| C7 | N | C1 | H14 | 180.0° | 180.0° |
| C7 | N | C1 | C2 | 166.6° | 60.0° |
| C7 | N | C1 | C | 48.4° | 60.0° |
| N | C7 | C8 | H7 | 32.4° | 60.0° |
| N | C7 | C8 | H8 | 87.9° | 60.0° |
| N | C1 | C2 | C | 119.4° | 120.0° |
| N | C1 | C | O1 | 137.0° | 145.0° |
| N | C1 | C | O | 40.4° | 35.0° |
| N | C1 | C6 | H5 | 54.1° | 60.0° |
| N | C1 | C6 | H6 | 173.3° | 180.0° |
| N | C1 | C2 | H17 | 172.8° | 60.0° |
| N | C1 | C2 | H18 | 53.8° | 180.0° |
| C2 | C1 | C | O1 | 102.7° | 95.0° |
| C2 | C1 | C | O | 79.9° | 85.0° |
| C2 | C1 | C6 | H5 | 175.4° | 180.0° |
| C2 | C1 | C6 | H6 | 65.4° | 60.0° |
| C2 | C1 | N | H14 | 13.4° | 120.0° |
| C1 | C2 | C3 | H15 | 175.2° | 180.0° |
| C1 | C2 | C3 | H16 | 65.3° | 60.0° |
| C1 | C2 | H17 | H18 | 118.5° | 120.1° |
| C1 | C | O1 | O | 177.1° | 179.9° |
| C | C1 | C6 | H5 | 66.4° | 59.9° |
| C | C1 | C6 | H6 | 52.8° | 60.0° |
| C | C1 | N | H14 | 131.6° | 120.0° |
| C | C1 | C2 | H17 | 53.4° | 60.0° |
| C | C1 | C2 | H18 | 65.6° | 60.0° |
| C1 | C | O | H19 | 177.3° | 180.0° |
| O1 | C | O | H19 | 0.0° | 0.1° |
| H1 | C4 | C5 | H3 | 176.6° | 180.0° |
| H1 | C4 | C5 | H4 | 57.0° | 60.0° |
| H1 | C4 | C3 | H15 | 55.7° | 60.1° |
| H1 | C4 | C3 | H16 | 175.2° | 180.0° |
| H2 | C4 | C5 | H3 | 56.9° | 60.0° |
| H2 | C4 | C5 | H4 | 62.7° | 60.0° |
| H2 | C4 | C3 | H15 | 64.0° | 59.9° |
| H2 | C4 | C3 | H16 | 55.5° | 60.0° |
| H3 | C5 | C6 | H5 | 57.9° | 60.0° |
| H3 | C5 | C6 | H6 | 177.1° | 180.0° |
| H4 | C5 | C6 | H5 | 61.7° | 60.0° |
| H4 | C5 | C6 | H6 | 57.5° | 60.0° |
| H10 | C13 | C12 | H20 | 0.2° | 0.1° |
| H11 | C17 | C18 | H22 | 0.2° | 0.2° |
| H12 | C20 | C21 | H13 | 0.0° | 0.0° |
| H12 | C20 | C19 | H21 | 0.7° | 0.0° |
| H15 | C3 | C2 | H17 | 54.7° | 60.0° |
| H15 | C3 | C2 | H18 | 64.3° | 60.0° |
| H16 | C3 | C2 | H17 | 174.2° | 60.0° |
| H16 | C3 | C2 | H18 | 55.1° | 180.0° |
| H21 | C19 | C18 | H22 | 0.8° | 0.3° |
