JVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N9 | sing | 1.47Å | 1.48Å | |
| C8 | C12 | sing | 1.51Å | 1.53Å | |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.50Å | 1.54Å | |
| C11 | C13 | sing | 1.41Å | 1.53Å | |
| C11 | O15 | doub | 1.22Å | 1.19Å | |
| C12 | C13 | doub | 1.35Å | 1.39Å | |
| C12 | N26 | sing | 1.37Å | 1.49Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C14 | C16 | sing | 1.51Å | 1.56Å | |
| C14 | C24 | sing | 1.50Å | 1.54Å | |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | F20 | sing | 1.35Å | 1.34Å | |
| C18 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.45Å | Aromatic |
| C23 | N25 | doub | 1.30Å | 1.33Å | Aromatic |
| C23 | N26 | sing | 1.40Å | 1.35Å | |
| C24 | C27 | doub | 1.34Å | 1.34Å | Aromatic |
| N25 | N28 | sing | 1.40Å | 1.44Å | Aromatic |
| C27 | N28 | sing | 1.35Å | 1.48Å | Aromatic |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 1.01Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C8 | C12 | 110.6° | 109.7° |
| C8 | N9 | C10 | 113.7° | 110.1° |
| N9 | C8 | H81C | 109.2° | 109.5° |
| N9 | C8 | H82C | 109.2° | 109.4° |
| C8 | N9 | H9 | 108.4° | 111.0° |
| C8 | C12 | C13 | 122.7° | 120.1° |
| C8 | C12 | N26 | 116.8° | 116.9° |
| C12 | C8 | H81C | 109.2° | 109.4° |
| C12 | C8 | H82C | 109.2° | 109.4° |
| N9 | C10 | C11 | 111.8° | 109.0° |
| C10 | N9 | H9 | 108.4° | 111.0° |
| N9 | C10 | H101 | 108.9° | 109.6° |
| N9 | C10 | H102 | 108.9° | 109.5° |
| C10 | C11 | C13 | 117.5° | 120.7° |
| C10 | C11 | O15 | 120.7° | 119.6° |
| C11 | C10 | H101 | 108.9° | 109.6° |
| C11 | C10 | H102 | 108.9° | 109.6° |
| C13 | C11 | O15 | 121.8° | 119.7° |
| C11 | C13 | C12 | 118.4° | 119.9° |
| C11 | C13 | C14 | 119.1° | 116.9° |
| C13 | C12 | N26 | 120.5° | 123.0° |
| C12 | C13 | C14 | 122.5° | 123.2° |
| C12 | N26 | C23 | 120.3° | 118.3° |
| C12 | N26 | H26 | 119.9° | 120.9° |
| C13 | C14 | C16 | 114.6° | 109.4° |
| C13 | C14 | C24 | 111.8° | 109.6° |
| C13 | C14 | H14 | 107.2° | 109.5° |
| C16 | C14 | C24 | 108.0° | 109.4° |
| C14 | C16 | C17 | 121.9° | 120.0° |
| C14 | C16 | C18 | 121.4° | 120.0° |
| C16 | C14 | H14 | 107.4° | 109.4° |
| C14 | C24 | C23 | 120.9° | 121.9° |
| C14 | C24 | C27 | 133.5° | 130.1° |
| C24 | C14 | H14 | 107.5° | 109.4° |
| C17 | C16 | C18 | 116.8° | 120.0° |
| C16 | C17 | C19 | 122.4° | 120.0° |
| C16 | C17 | F20 | 120.5° | 120.1° |
| C16 | C18 | C21 | 121.4° | 120.0° |
| C16 | C18 | H18 | 119.3° | 120.0° |
| C19 | C17 | F20 | 117.1° | 120.0° |
| C17 | C19 | C22 | 119.4° | 119.9° |
| C17 | C19 | H19 | 120.3° | 120.0° |
| C18 | C21 | C22 | 120.0° | 120.0° |
| C21 | C18 | H18 | 119.3° | 120.0° |
| C18 | C21 | H21 | 120.0° | 120.0° |
| C19 | C22 | C21 | 120.0° | 120.0° |
| C22 | C19 | H19 | 120.3° | 120.0° |
| C19 | C22 | H22 | 120.0° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C24 | C23 | N25 | 111.1° | 108.1° |
| C24 | C23 | N26 | 124.0° | 120.8° |
| C23 | C24 | C27 | 105.7° | 108.0° |
| N25 | C23 | N26 | 124.8° | 131.0° |
| C23 | N25 | N28 | 109.5° | 108.1° |
| C23 | N26 | H26 | 119.9° | 120.8° |
| C24 | C27 | N28 | 110.7° | 107.7° |
| C24 | C27 | H27 | 124.6° | 126.1° |
| N25 | N28 | C27 | 103.0° | 108.1° |
| N25 | N28 | H28 | 128.5° | 126.0° |
| N28 | C27 | H27 | 124.7° | 126.2° |
| C27 | N28 | H28 | 128.5° | 125.9° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | C12 | H81C | 120.2° | 120.1° |
| N9 | C8 | C12 | H82C | 120.2° | 120.1° |
| C8 | N9 | C10 | H9 | 120.6° | 123.3° |
| C8 | N9 | C10 | C11 | 55.7° | 58.0° |
| N9 | C8 | C12 | C13 | 26.3° | 31.1° |
| N9 | C8 | C12 | N26 | 154.0° | 148.7° |
| N9 | C8 | H81C | H82C | 119.4° | 119.9° |
| C8 | N9 | C10 | H101 | 64.7° | 177.9° |
| C8 | N9 | C10 | H102 | 176.1° | 61.8° |
| C12 | C8 | N9 | C10 | 54.9° | 60.0° |
| C8 | C12 | C13 | C11 | 0.3° | 1.0° |
| C8 | C12 | C13 | N26 | 179.8° | 179.8° |
| C8 | C12 | C13 | C14 | 179.7° | 178.8° |
| C8 | C12 | N26 | C23 | 179.9° | 166.1° |
| C12 | C8 | H81C | H82C | 119.5° | 119.8° |
| C12 | C8 | N9 | H9 | 175.5° | 63.3° |
| C8 | C12 | N26 | H26 | 0.1° | 13.9° |
| N9 | C10 | C11 | H101 | 120.3° | 119.9° |
| N9 | C10 | C11 | H102 | 120.4° | 119.8° |
| N9 | C10 | C11 | C13 | 26.9° | 28.0° |
| N9 | C10 | C11 | O15 | 153.3° | 152.0° |
| C10 | N9 | C8 | H81C | 175.1° | 60.1° |
| C10 | N9 | C8 | H82C | 65.3° | 179.9° |
| N9 | C10 | H101 | H102 | 118.9° | 120.2° |
| C10 | C11 | C13 | O15 | 179.8° | 180.0° |
| C10 | C11 | C13 | C12 | 0.1° | 0.5° |
| C10 | C11 | C13 | C14 | 179.9° | 179.7° |
| C11 | C10 | N9 | H9 | 176.3° | 65.3° |
| C11 | C10 | H101 | H102 | 119.0° | 120.3° |
| C11 | C13 | C12 | C14 | 179.9° | 179.8° |
| C11 | C13 | C12 | N26 | 179.4° | 178.8° |
| C11 | C13 | C14 | C16 | 57.3° | 74.1° |
| C11 | C13 | C14 | C24 | 179.4° | 165.9° |
| C13 | C11 | C10 | H101 | 93.4° | 147.9° |
| C13 | C11 | C10 | H102 | 147.3° | 91.8° |
| C11 | C13 | C14 | H14 | 61.8° | 45.9° |
| O15 | C11 | C13 | C12 | 179.7° | 179.5° |
| O15 | C11 | C13 | C14 | 0.3° | 0.3° |
| O15 | C11 | C10 | H101 | 86.4° | 32.1° |
| O15 | C11 | C10 | H102 | 32.9° | 88.2° |
| C12 | C13 | C14 | C16 | 122.8° | 105.7° |
| C12 | C13 | C14 | C24 | 0.5° | 14.3° |
| C13 | C12 | N26 | C23 | 0.1° | 13.7° |
| C13 | C12 | C8 | H81C | 146.5° | 89.1° |
| C13 | C12 | C8 | H82C | 93.9° | 151.1° |
| C13 | C12 | N26 | H26 | 179.9° | 166.3° |
| C12 | C13 | C14 | H14 | 118.1° | 134.3° |
| N26 | C12 | C13 | C14 | 0.5° | 1.4° |
| C12 | N26 | C23 | C24 | 0.2° | 14.0° |
| C12 | N26 | C23 | N25 | 179.8° | 165.8° |
| C12 | N26 | C23 | H26 | 180.0° | 180.0° |
| N26 | C12 | C8 | H81C | 33.8° | 91.1° |
| N26 | C12 | C8 | H82C | 85.9° | 28.7° |
| C13 | C14 | C16 | C24 | 125.3° | 120.2° |
| C13 | C14 | C16 | H14 | 119.0° | 120.0° |
| C13 | C14 | C24 | H14 | 117.4° | 120.1° |
| C13 | C14 | C16 | C17 | 147.4° | 120.0° |
| C13 | C14 | C16 | C18 | 32.8° | 59.7° |
| C13 | C14 | C24 | C23 | 0.2° | 13.5° |
| C13 | C14 | C24 | C27 | 179.7° | 166.6° |
| C16 | C14 | C24 | H14 | 115.6° | 119.9° |
| C14 | C16 | C17 | C18 | 179.9° | 179.7° |
| C14 | C16 | C17 | C19 | 179.9° | 180.0° |
| C14 | C16 | C17 | F20 | 0.1° | 0.0° |
| C14 | C16 | C18 | C21 | 180.0° | 180.0° |
| C16 | C14 | C24 | C23 | 126.7° | 106.6° |
| C16 | C14 | C24 | C27 | 53.4° | 73.3° |
| C14 | C16 | C18 | H18 | 0.0° | 0.0° |
| C24 | C14 | C16 | C17 | 87.3° | 119.8° |
| C24 | C14 | C16 | C18 | 92.5° | 60.5° |
| C14 | C24 | C23 | C27 | 179.9° | 179.9° |
| C14 | C24 | C23 | N25 | 179.8° | 179.8° |
| C14 | C24 | C23 | N26 | 0.2° | 0.4° |
| C14 | C24 | C27 | N28 | 179.8° | 179.8° |
| C14 | C24 | C27 | H27 | 0.2° | 0.2° |
| C16 | C17 | C19 | F20 | 180.0° | 180.0° |
| C17 | C16 | C18 | C21 | 0.1° | 0.3° |
| C16 | C17 | C19 | C22 | 0.0° | 0.0° |
| C17 | C16 | C14 | H14 | 28.4° | 0.0° |
| C17 | C16 | C18 | H18 | 179.9° | 179.7° |
| C16 | C17 | C19 | H19 | 180.0° | 180.0° |
| C18 | C16 | C17 | C19 | 0.1° | 0.3° |
| C18 | C16 | C17 | F20 | 179.9° | 179.7° |
| C16 | C18 | C21 | H18 | 180.0° | 180.0° |
| C16 | C18 | C21 | C22 | 0.2° | 0.0° |
| C18 | C16 | C14 | H14 | 151.8° | 179.7° |
| C16 | C18 | C21 | H21 | 179.8° | 179.9° |
| C17 | C19 | C22 | H19 | 180.0° | 180.0° |
| C17 | C19 | C22 | C21 | 0.1° | 0.3° |
| C17 | C19 | C22 | H22 | 179.9° | 179.9° |
| F20 | C17 | C19 | C22 | 180.0° | 180.0° |
| F20 | C17 | C19 | H19 | 0.0° | 0.0° |
| C18 | C21 | C22 | C19 | 0.1° | 0.3° |
| C18 | C21 | C22 | H21 | 180.0° | 179.9° |
| C18 | C21 | C22 | H22 | 179.9° | 179.9° |
| C19 | C22 | C21 | H22 | 180.0° | 179.8° |
| C19 | C22 | C21 | H21 | 179.9° | 179.7° |
| C22 | C21 | C18 | H18 | 179.8° | 180.0° |
| C21 | C22 | C19 | H19 | 179.9° | 179.7° |
| C24 | C23 | N25 | N26 | 180.0° | 179.8° |
| C24 | C23 | N25 | N28 | 0.0° | 0.1° |
| C23 | C24 | C27 | N28 | 0.1° | 0.1° |
| C24 | C23 | N26 | H26 | 179.8° | 166.0° |
| C23 | C24 | C14 | H14 | 117.6° | 133.6° |
| C23 | C24 | C27 | H27 | 179.9° | 179.9° |
| N25 | C23 | C24 | C27 | 0.1° | 0.2° |
| C23 | N25 | N28 | C27 | 0.0° | 0.0° |
| N25 | C23 | N26 | H26 | 0.2° | 14.2° |
| C23 | N25 | N28 | H28 | 180.0° | 179.9° |
| N26 | C23 | C24 | C27 | 179.9° | 179.7° |
| N26 | C23 | N25 | N28 | 180.0° | 179.7° |
| C24 | C27 | N28 | N25 | 0.1° | 0.1° |
| C24 | C27 | N28 | H27 | 180.0° | 180.0° |
| C27 | C24 | C14 | H14 | 62.3° | 46.5° |
| C24 | C27 | N28 | H28 | 179.9° | 180.0° |
| N25 | N28 | C27 | H28 | 180.0° | 180.0° |
| N25 | N28 | C27 | H27 | 179.9° | 179.9° |
| H81C | C8 | N9 | H9 | 64.3° | 176.6° |
| H82C | C8 | N9 | H9 | 55.3° | 56.7° |
| H9 | N9 | C10 | H101 | 56.0° | 54.5° |
| H9 | N9 | C10 | H102 | 63.3° | 174.8° |
| H18 | C18 | C21 | H21 | 0.1° | 0.1° |
| H19 | C19 | C22 | H22 | 0.1° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H27 | C27 | N28 | H28 | 0.1° | 0.0° |
