VUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| N10 | N14 | sing | 1.40Å | 1.36Å | Aromatic |
| N10 | C4 | sing | 1.41Å | 1.43Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | |
| C4 | C3 | doub | 1.36Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.41Å | 1.40Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | N8 | sing | 1.36Å | 1.34Å | |
| C2 | O15 | sing | 1.43Å | 1.43Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| C7 | O9 | doub | 1.22Å | 1.31Å | |
| O15 | C16 | sing | 1.36Å | 1.38Å | |
| C17 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| F27 | C20 | sing | 1.35Å | 1.35Å | |
| C18 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | N26 | sing | 1.39Å | 1.34Å | |
| C25 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.34Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| N26 | H15 | sing | 0.97Å | 1.00Å | |
| N26 | H16 | sing | 0.97Å | 1.00Å | |
| N8 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 105.1° | 107.9° |
| C12 | C11 | N10 | 106.9° | 107.8° |
| C12 | C11 | H11 | 126.5° | 126.1° |
| C11 | C12 | H12 | 127.4° | 126.0° |
| C12 | C13 | N14 | 112.2° | 108.3° |
| C12 | C13 | H3 | 123.9° | 125.9° |
| C13 | C12 | H12 | 127.4° | 126.1° |
| C11 | N10 | N14 | 111.8° | 107.9° |
| C11 | N10 | C4 | 128.0° | 126.1° |
| N10 | C11 | H11 | 126.6° | 126.2° |
| C13 | N14 | N10 | 104.0° | 108.2° |
| N14 | C13 | H3 | 123.9° | 125.9° |
| N14 | N10 | C4 | 120.2° | 126.0° |
| N10 | C4 | C5 | 118.3° | 120.1° |
| N10 | C4 | C3 | 120.8° | 120.1° |
| C4 | C5 | C6 | 119.2° | 119.2° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C4 | C5 | H10 | 120.4° | 120.4° |
| C5 | C6 | C7 | 117.6° | 119.4° |
| C5 | C6 | H2 | 121.2° | 120.4° |
| C6 | C5 | H10 | 120.4° | 120.4° |
| C4 | C3 | C2 | 126.4° | 119.8° |
| C4 | C3 | N8 | 119.0° | 120.6° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C1 | C2 | O15 | 106.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.2° | 109.5° |
| C6 | C7 | N8 | 122.7° | 120.1° |
| C6 | C7 | O9 | 120.4° | 120.0° |
| C7 | C6 | H2 | 121.2° | 120.2° |
| C2 | C3 | N8 | 114.5° | 119.7° |
| C3 | C2 | O15 | 109.6° | 109.5° |
| C3 | C2 | H9 | 109.2° | 109.5° |
| C3 | N8 | C7 | 120.7° | 120.8° |
| C3 | N8 | H1 | 119.7° | 119.6° |
| C2 | O15 | C16 | 119.1° | 117.0° |
| O15 | C2 | H9 | 110.4° | 109.5° |
| N8 | C7 | O9 | 116.9° | 119.9° |
| C7 | N8 | H1 | 119.6° | 119.6° |
| O15 | C16 | C17 | 126.0° | 120.1° |
| O15 | C16 | C25 | 114.6° | 120.2° |
| C16 | C17 | C18 | 119.1° | 118.3° |
| C17 | C16 | C25 | 119.4° | 119.8° |
| C16 | C17 | H13 | 120.4° | 120.9° |
| C17 | C18 | C19 | 122.8° | 121.2° |
| C17 | C18 | C23 | 118.2° | 119.1° |
| C18 | C17 | H13 | 120.4° | 120.9° |
| C18 | C19 | C20 | 118.7° | 119.6° |
| C19 | C18 | C23 | 119.0° | 119.7° |
| C18 | C19 | H5 | 120.7° | 120.2° |
| C19 | C20 | F27 | 118.4° | 119.6° |
| C19 | C20 | C21 | 123.5° | 120.8° |
| C20 | C19 | H5 | 120.6° | 120.2° |
| C16 | C25 | N26 | 118.2° | 119.3° |
| C16 | C25 | N24 | 123.3° | 121.5° |
| F27 | C20 | C21 | 118.1° | 119.6° |
| C18 | C23 | N24 | 122.1° | 120.0° |
| C18 | C23 | C22 | 119.0° | 119.1° |
| C20 | C21 | C22 | 119.3° | 121.0° |
| C20 | C21 | H4 | 120.4° | 119.5° |
| N26 | C25 | N24 | 118.4° | 119.2° |
| C25 | N26 | H15 | 109.5° | 120.0° |
| C25 | N26 | H16 | 109.5° | 120.0° |
| C25 | N24 | C23 | 117.8° | 121.3° |
| N24 | C23 | C22 | 118.9° | 120.9° |
| C23 | C22 | C21 | 120.6° | 119.8° |
| C23 | C22 | H14 | 119.7° | 120.1° |
| C22 | C21 | H4 | 120.3° | 119.5° |
| C21 | C22 | H14 | 119.7° | 120.1° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H15 | N26 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | N10 | H11 | 180.0° | 179.6° |
| C11 | C12 | C13 | N14 | 0.3° | 0.0° |
| C12 | C11 | N10 | N14 | 0.5° | 0.4° |
| C12 | C11 | N10 | C4 | 177.7° | 180.0° |
| C11 | C12 | C13 | H3 | 179.7° | 179.7° |
| C13 | C12 | C11 | N10 | 0.1° | 0.2° |
| C12 | C13 | N14 | H3 | 180.0° | 179.7° |
| C12 | C13 | N14 | N10 | 0.6° | 0.3° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| C11 | N10 | N14 | C13 | 0.7° | 0.4° |
| C11 | N10 | N14 | C4 | 178.4° | 179.6° |
| C11 | N10 | C4 | C5 | 113.7° | 57.6° |
| C11 | N10 | C4 | C3 | 70.6° | 122.0° |
| N10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C13 | N14 | N10 | C4 | 177.7° | 180.0° |
| N14 | C13 | C12 | H12 | 179.7° | 180.0° |
| N14 | N10 | C4 | C5 | 68.2° | 121.9° |
| N14 | N10 | C4 | C3 | 107.6° | 58.4° |
| N10 | N14 | C13 | H3 | 179.4° | 180.0° |
| N14 | N10 | C11 | H11 | 179.5° | 180.0° |
| N10 | C4 | C5 | C3 | 175.7° | 179.6° |
| N10 | C4 | C5 | C6 | 174.4° | 179.7° |
| N10 | C4 | C3 | C2 | 1.9° | 0.3° |
| N10 | C4 | C3 | N8 | 175.9° | 179.7° |
| N10 | C4 | C5 | H10 | 5.6° | 0.3° |
| C4 | N10 | C11 | H11 | 2.2° | 0.3° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | C4 | C3 | C2 | 177.6° | 180.0° |
| C5 | C4 | C3 | N8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H2 | 177.8° | 179.9° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 1.7° | 0.0° |
| C5 | C6 | C7 | O9 | 175.1° | 180.0° |
| C4 | C3 | C2 | C1 | 107.4° | 114.5° |
| C4 | C3 | C2 | N8 | 177.9° | 179.9° |
| C4 | C3 | C2 | O15 | 134.7° | 125.5° |
| C4 | C3 | N8 | C7 | 0.9° | 0.1° |
| C4 | C3 | C2 | H9 | 13.7° | 5.5° |
| C3 | C4 | C5 | H10 | 178.7° | 180.0° |
| C4 | C3 | N8 | H1 | 179.1° | 180.0° |
| C1 | C2 | C3 | O15 | 117.9° | 120.0° |
| C1 | C2 | C3 | H9 | 121.1° | 120.0° |
| C1 | C2 | C3 | N8 | 74.7° | 65.4° |
| C1 | C2 | O15 | H9 | 118.4° | 120.0° |
| C1 | C2 | O15 | C16 | 165.1° | 83.4° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | N8 | C3 | 0.1° | 0.0° |
| C6 | C7 | N8 | O9 | 176.9° | 180.0° |
| C7 | C6 | C5 | H10 | 177.8° | 180.0° |
| C6 | C7 | N8 | H1 | 179.9° | 180.0° |
| C3 | C2 | O15 | H9 | 120.3° | 120.0° |
| C2 | C3 | N8 | C7 | 177.2° | 180.0° |
| C3 | C2 | O15 | C16 | 73.6° | 156.6° |
| C3 | C2 | C1 | H6 | 180.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C2 | C3 | N8 | H1 | 2.8° | 0.1° |
| N8 | C3 | C2 | O15 | 43.2° | 54.6° |
| C3 | N8 | C7 | H1 | 180.0° | 179.9° |
| C3 | N8 | C7 | O9 | 176.9° | 180.0° |
| N8 | C3 | C2 | H9 | 164.3° | 174.6° |
| C2 | O15 | C16 | C17 | 6.3° | 1.5° |
| C2 | O15 | C16 | C25 | 173.2° | 178.4° |
| O15 | C2 | C1 | H6 | 60.3° | 60.0° |
| O15 | C2 | C1 | H7 | 59.7° | 180.0° |
| O15 | C2 | C1 | H8 | 179.7° | 60.0° |
| N8 | C7 | C6 | H2 | 178.3° | 180.0° |
| O9 | C7 | C6 | H2 | 4.9° | 0.1° |
| O9 | C7 | N8 | H1 | 3.2° | 0.0° |
| O15 | C16 | C17 | C25 | 179.5° | 180.0° |
| O15 | C16 | C17 | C18 | 179.9° | 180.0° |
| O15 | C16 | C25 | N26 | 4.0° | 0.0° |
| O15 | C16 | C25 | N24 | 179.3° | 180.0° |
| C16 | O15 | C2 | H9 | 46.6° | 36.6° |
| O15 | C16 | C17 | H13 | 0.0° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.8° | 180.0° |
| C16 | C17 | C18 | C23 | 0.1° | 0.1° |
| C17 | C16 | C25 | N26 | 175.5° | 180.0° |
| C17 | C16 | C25 | N24 | 1.2° | 0.0° |
| C17 | C18 | C19 | C23 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | C17 | C16 | C25 | 0.5° | 0.1° |
| C17 | C18 | C23 | N24 | 0.2° | 0.0° |
| C17 | C18 | C23 | C22 | 179.6° | 180.0° |
| C17 | C18 | C19 | H5 | 0.2° | 0.0° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | F27 | 177.9° | 179.7° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C19 | C18 | C23 | N24 | 179.7° | 180.0° |
| C19 | C18 | C23 | C22 | 0.3° | 0.0° |
| C19 | C18 | C17 | H13 | 0.2° | 0.0° |
| C19 | C20 | F27 | C21 | 179.1° | 179.7° |
| C20 | C19 | C18 | C23 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 1.5° | 0.1° |
| C19 | C20 | C21 | H4 | 178.6° | 180.0° |
| C16 | C25 | N26 | N24 | 176.9° | 180.0° |
| C16 | C25 | N24 | C23 | 1.0° | 0.0° |
| C25 | C16 | C17 | H13 | 179.5° | 180.0° |
| C16 | C25 | N26 | H15 | 176.9° | 0.0° |
| C16 | C25 | N26 | H16 | 56.9° | 179.9° |
| F27 | C20 | C21 | C22 | 177.6° | 179.7° |
| F27 | C20 | C21 | H4 | 2.4° | 0.4° |
| F27 | C20 | C19 | H5 | 2.2° | 0.3° |
| C18 | C23 | N24 | C25 | 0.3° | 0.0° |
| C18 | C23 | N24 | C22 | 179.4° | 180.0° |
| C18 | C23 | C22 | C21 | 0.0° | 0.1° |
| C23 | C18 | C19 | H5 | 179.7° | 180.0° |
| C23 | C18 | C17 | H13 | 179.9° | 180.0° |
| C18 | C23 | C22 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.8° | 0.1° |
| C20 | C21 | C22 | H4 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 178.8° | 179.9° |
| C20 | C21 | C22 | H14 | 179.1° | 179.9° |
| N26 | C25 | N24 | C23 | 175.7° | 180.0° |
| C25 | N26 | H15 | H16 | 120.0° | 180.0° |
| C25 | N24 | C23 | C22 | 179.1° | 180.0° |
| N24 | C25 | N26 | H15 | 0.0° | 180.0° |
| N24 | C25 | N26 | H16 | 120.0° | 0.0° |
| N24 | C23 | C22 | C21 | 179.4° | 180.0° |
| N24 | C23 | C22 | H14 | 0.6° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | H4 | 179.2° | 180.0° |
| H2 | C6 | C5 | H10 | 2.2° | 0.1° |
| H3 | C13 | C12 | H12 | 0.3° | 0.3° |
| H4 | C21 | C22 | H14 | 0.9° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 59.0° | 180.0° |
| H7 | C1 | C2 | H9 | 179.0° | 60.0° |
| H8 | C1 | C2 | H9 | 61.1° | 60.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
