DVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.35Å | Aromatic |
| N4 | C21 | doub | 1.34Å | 1.35Å | Aromatic |
| N4 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| C17 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| N3 | C18 | sing | 1.46Å | 1.45Å | |
| N | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C10 | N1 | sing | 1.39Å | 1.34Å | |
| N1 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| N2 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | C4 | 120.5° | 119.8° |
| C5 | C6 | H18 | 119.9° | 119.9° |
| C6 | C5 | H19 | 119.7° | 120.1° |
| C6 | C7 | C8 | 120.0° | 120.3° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| C7 | C6 | H18 | 119.9° | 120.0° |
| C5 | C4 | C9 | 118.9° | 120.1° |
| C5 | C4 | C3 | 119.0° | 119.8° |
| C4 | C5 | H19 | 119.7° | 120.0° |
| C7 | C8 | C3 | 120.7° | 120.1° |
| C8 | C7 | H5 | 120.0° | 119.8° |
| C7 | C8 | H6 | 119.7° | 120.0° |
| C21 | C20 | C19 | 106.6° | 107.0° |
| C20 | C21 | N4 | 127.5° | 134.8° |
| C20 | C21 | C17 | 108.2° | 106.0° |
| C21 | C20 | H14 | 126.7° | 126.4° |
| C20 | C19 | N3 | 110.3° | 109.9° |
| C20 | C19 | H13 | 124.9° | 125.1° |
| C19 | C20 | H14 | 126.7° | 126.5° |
| C21 | N4 | C9 | 116.0° | 120.4° |
| N4 | C21 | C17 | 124.3° | 119.2° |
| N4 | C9 | C4 | 118.3° | 118.9° |
| N4 | C9 | N | 126.1° | 122.2° |
| C9 | C4 | C3 | 122.0° | 120.1° |
| C4 | C9 | N | 115.5° | 118.9° |
| C4 | C3 | C8 | 119.6° | 119.9° |
| C4 | C3 | C1 | 120.3° | 120.0° |
| C21 | C17 | N3 | 106.8° | 107.3° |
| C21 | C17 | C10 | 114.4° | 118.3° |
| C8 | C3 | C1 | 120.1° | 120.1° |
| C3 | C8 | H6 | 119.7° | 119.9° |
| C19 | N3 | C17 | 108.1° | 109.8° |
| C19 | N3 | C18 | 123.4° | 125.1° |
| N3 | C19 | H13 | 124.8° | 125.0° |
| C9 | N | C10 | 118.5° | 121.2° |
| C3 | C1 | C2 | 112.3° | 109.4° |
| C3 | C1 | C | 112.0° | 109.4° |
| C3 | C1 | H1 | 107.3° | 109.4° |
| N3 | C17 | C10 | 138.8° | 134.4° |
| C17 | N3 | C18 | 128.5° | 125.1° |
| C17 | C10 | N | 120.6° | 118.7° |
| C17 | C10 | N1 | 122.9° | 120.6° |
| N3 | C18 | H20 | 109.5° | 109.5° |
| N3 | C18 | H21 | 109.5° | 109.5° |
| N3 | C18 | H22 | 109.5° | 109.5° |
| N | C10 | N1 | 116.4° | 120.6° |
| C2 | C1 | C | 110.4° | 109.5° |
| C2 | C1 | H1 | 107.2° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C | C1 | H1 | 107.3° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C10 | N1 | C11 | 123.1° | 120.0° |
| C10 | N1 | H23 | 106.0° | 120.0° |
| N1 | C11 | C12 | 114.2° | 109.5° |
| N1 | C11 | H7 | 108.3° | 109.5° |
| N1 | C11 | H8 | 108.3° | 109.5° |
| C11 | N1 | H23 | 106.0° | 120.0° |
| C11 | C12 | C13 | 122.2° | 119.6° |
| C11 | C12 | N2 | 115.3° | 119.6° |
| C12 | C11 | H7 | 108.3° | 109.5° |
| C12 | C11 | H8 | 108.3° | 109.4° |
| C12 | C13 | C14 | 118.5° | 119.2° |
| C13 | C12 | N2 | 122.3° | 120.8° |
| C12 | C13 | H9 | 120.7° | 120.4° |
| C13 | C14 | C15 | 119.8° | 118.4° |
| C14 | C13 | H9 | 120.7° | 120.4° |
| C13 | C14 | H10 | 120.1° | 120.8° |
| C12 | N2 | C16 | 117.7° | 121.7° |
| C14 | C15 | C16 | 118.0° | 119.2° |
| C15 | C14 | H10 | 120.1° | 120.8° |
| C14 | C15 | H11 | 121.0° | 120.3° |
| N2 | C16 | C15 | 123.7° | 120.8° |
| N2 | C16 | H12 | 118.2° | 119.6° |
| C16 | C15 | H11 | 121.0° | 120.5° |
| C15 | C16 | H12 | 118.2° | 119.6° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H4 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.4° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H18 | 180.0° | 179.7° |
| C6 | C5 | C4 | H19 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.9° | 0.3° |
| C6 | C5 | C4 | C9 | 171.4° | 180.0° |
| C6 | C5 | C4 | C3 | 3.9° | 0.0° |
| C5 | C6 | C7 | H5 | 179.1° | 179.7° |
| C7 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 1.7° | 0.0° |
| C6 | C7 | C8 | H6 | 178.3° | 179.9° |
| C7 | C6 | C5 | H19 | 178.0° | 180.0° |
| C5 | C4 | C9 | N4 | 47.3° | 130.4° |
| C5 | C4 | C9 | C3 | 175.2° | 180.0° |
| C5 | C4 | C3 | C8 | 3.1° | 0.3° |
| C5 | C4 | C9 | N | 130.3° | 49.3° |
| C5 | C4 | C3 | C1 | 173.3° | 180.0° |
| C4 | C5 | C6 | H18 | 178.1° | 180.0° |
| C7 | C8 | C3 | C4 | 0.3° | 0.3° |
| C7 | C8 | C3 | H6 | 180.0° | 179.9° |
| C7 | C8 | C3 | C1 | 176.1° | 180.0° |
| C8 | C7 | C6 | H18 | 179.1° | 180.0° |
| C21 | C20 | C19 | H14 | 180.0° | 180.0° |
| C20 | C21 | N4 | C17 | 180.0° | 178.9° |
| C20 | C21 | N4 | C9 | 179.5° | 179.4° |
| C21 | C20 | C19 | N3 | 0.9° | 0.0° |
| C20 | C21 | C17 | N3 | 1.4° | 0.0° |
| C20 | C21 | C17 | C10 | 177.0° | 180.0° |
| C21 | C20 | C19 | H13 | 179.1° | 180.0° |
| C19 | C20 | C21 | N4 | 178.6° | 179.0° |
| C19 | C20 | C21 | C17 | 1.4° | 0.0° |
| C20 | C19 | N3 | H13 | 180.0° | 180.0° |
| C20 | C19 | N3 | C17 | 0.0° | 0.0° |
| C20 | C19 | N3 | C18 | 178.7° | 180.0° |
| C21 | N4 | C9 | C4 | 175.1° | 179.7° |
| C21 | N4 | C9 | N | 2.1° | 0.0° |
| N4 | C21 | C17 | N3 | 178.6° | 179.2° |
| N4 | C21 | C17 | C10 | 3.0° | 0.8° |
| N4 | C21 | C20 | H14 | 1.4° | 1.0° |
| N4 | C9 | C4 | N | 177.6° | 179.7° |
| N4 | C9 | C4 | C3 | 137.6° | 49.5° |
| C9 | N4 | C21 | C17 | 0.5° | 0.5° |
| N4 | C9 | N | C10 | 1.8° | 0.3° |
| C9 | C4 | C3 | C8 | 172.1° | 179.7° |
| C9 | C4 | C3 | C1 | 11.5° | 0.0° |
| C4 | C9 | N | C10 | 175.6° | 180.0° |
| C9 | C4 | C5 | H19 | 8.6° | 0.3° |
| C4 | C3 | C8 | C1 | 176.4° | 179.7° |
| C3 | C4 | C9 | N | 44.9° | 130.8° |
| C4 | C3 | C1 | C2 | 116.8° | 114.5° |
| C4 | C3 | C1 | C | 118.3° | 125.6° |
| C4 | C3 | C1 | H1 | 0.8° | 5.5° |
| C4 | C3 | C8 | H6 | 179.7° | 179.8° |
| C3 | C4 | C5 | H19 | 176.1° | 179.7° |
| C21 | C17 | N3 | C19 | 0.9° | 0.0° |
| C21 | C17 | N3 | C10 | 177.8° | 180.0° |
| C21 | C17 | N3 | C18 | 179.5° | 180.0° |
| C21 | C17 | C10 | N | 3.3° | 0.5° |
| C21 | C17 | C10 | N1 | 171.8° | 179.5° |
| C17 | C21 | C20 | H14 | 178.5° | 180.0° |
| C8 | C3 | C1 | C2 | 59.6° | 65.8° |
| C8 | C3 | C1 | C | 65.3° | 54.1° |
| C8 | C3 | C1 | H1 | 177.1° | 174.2° |
| C3 | C8 | C7 | H5 | 178.3° | 180.0° |
| C19 | N3 | C17 | C18 | 178.6° | 179.9° |
| C19 | N3 | C17 | C10 | 176.9° | 180.0° |
| N3 | C19 | C20 | H14 | 179.1° | 180.0° |
| C19 | N3 | C18 | H20 | 180.0° | 96.3° |
| C19 | N3 | C18 | H21 | 60.0° | 143.8° |
| C19 | N3 | C18 | H22 | 60.0° | 23.7° |
| C9 | N | C10 | C17 | 1.2° | 0.0° |
| C9 | N | C10 | N1 | 174.3° | 180.0° |
| C3 | C1 | C2 | C | 125.8° | 119.9° |
| C3 | C1 | C2 | H1 | 117.6° | 120.0° |
| C3 | C1 | C | H1 | 117.5° | 120.0° |
| C3 | C1 | C2 | H2 | 180.0° | 60.0° |
| C3 | C1 | C2 | H3 | 60.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 180.0° |
| C1 | C3 | C8 | H6 | 3.9° | 0.1° |
| C3 | C1 | C | H15 | 180.0° | 60.1° |
| C3 | C1 | C | H16 | 60.0° | 60.0° |
| C3 | C1 | C | H17 | 60.0° | 180.0° |
| N3 | C17 | C10 | N | 179.0° | 179.5° |
| N3 | C17 | C10 | N1 | 5.9° | 0.6° |
| C17 | N3 | C19 | H13 | 180.0° | 180.0° |
| C17 | N3 | C18 | H20 | 1.6° | 83.7° |
| C17 | N3 | C18 | H21 | 118.4° | 36.2° |
| C17 | N3 | C18 | H22 | 121.6° | 156.2° |
| C10 | C17 | N3 | C18 | 1.7° | 0.0° |
| C17 | C10 | N | N1 | 175.4° | 180.0° |
| C17 | C10 | N1 | C11 | 178.4° | 174.6° |
| C17 | C10 | N1 | H23 | 56.5° | 5.4° |
| C18 | N3 | C19 | H13 | 1.3° | 0.1° |
| N3 | C18 | H20 | H21 | 120.0° | 119.9° |
| N3 | C18 | H20 | H22 | 120.0° | 120.0° |
| N3 | C18 | H21 | H22 | 120.0° | 120.0° |
| N | C10 | N1 | C11 | 3.1° | 5.4° |
| N | C10 | N1 | H23 | 118.8° | 174.5° |
| C2 | C1 | C | H1 | 116.5° | 120.1° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C | H15 | 54.0° | 180.0° |
| C2 | C1 | C | H16 | 174.0° | 60.0° |
| C2 | C1 | C | H17 | 66.0° | 60.1° |
| C | C1 | C2 | H2 | 54.2° | 60.0° |
| C | C1 | C2 | H3 | 65.8° | 180.0° |
| C | C1 | C2 | H4 | 174.2° | 60.0° |
| C1 | C | H15 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H17 | 120.0° | 119.9° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C10 | N1 | C11 | H23 | 121.9° | 179.9° |
| C10 | N1 | C11 | C12 | 100.7° | 180.0° |
| C10 | N1 | C11 | H7 | 138.6° | 60.0° |
| C10 | N1 | C11 | H8 | 20.0° | 60.0° |
| N1 | C11 | C12 | H7 | 120.7° | 120.0° |
| N1 | C11 | C12 | H8 | 120.7° | 120.0° |
| N1 | C11 | C12 | C13 | 13.2° | 95.3° |
| N1 | C11 | C12 | N2 | 170.7° | 85.0° |
| N1 | C11 | H7 | H8 | 117.8° | 120.1° |
| C11 | C12 | C13 | N2 | 175.8° | 179.8° |
| C11 | C12 | C13 | C14 | 174.6° | 180.0° |
| C11 | C12 | N2 | C16 | 174.1° | 179.8° |
| C12 | C11 | H7 | H8 | 117.8° | 119.9° |
| C11 | C12 | C13 | H9 | 5.4° | 0.0° |
| C12 | C11 | N1 | H23 | 21.2° | 0.1° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C12 | N2 | C16 | 2.0° | 0.5° |
| C13 | C12 | C11 | H7 | 133.9° | 144.7° |
| C13 | C12 | C11 | H8 | 107.5° | 24.8° |
| C12 | C13 | C14 | H10 | 179.7° | 179.9° |
| C14 | C13 | C12 | N2 | 1.2° | 0.2° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C13 | C14 | C15 | H11 | 179.1° | 180.0° |
| C12 | N2 | C16 | C15 | 1.3° | 0.5° |
| N2 | C12 | C11 | H7 | 50.0° | 35.1° |
| N2 | C12 | C11 | H8 | 68.6° | 155.0° |
| N2 | C12 | C13 | H9 | 178.8° | 179.8° |
| C12 | N2 | C16 | H12 | 178.7° | 179.7° |
| C14 | C15 | C16 | N2 | 0.2° | 0.2° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | H9 | 179.7° | 179.9° |
| C14 | C15 | C16 | H12 | 179.8° | 180.0° |
| N2 | C16 | C15 | H12 | 180.0° | 179.8° |
| N2 | C16 | C15 | H11 | 179.8° | 179.8° |
| C16 | C15 | C14 | H10 | 179.1° | 180.0° |
| H1 | C1 | C2 | H2 | 62.3° | 179.9° |
| H1 | C1 | C2 | H3 | 177.6° | 60.0° |
| H1 | C1 | C2 | H4 | 57.6° | 60.0° |
| H1 | C1 | C | H15 | 62.5° | 59.9° |
| H1 | C1 | C | H16 | 57.6° | 180.0° |
| H1 | C1 | C | H17 | 177.5° | 60.0° |
| H2 | C2 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 1.8° | 0.1° |
| H5 | C7 | C6 | H18 | 0.9° | 0.0° |
| H7 | C11 | N1 | H23 | 99.5° | 120.1° |
| H8 | C11 | N1 | H23 | 141.9° | 119.9° |
| H9 | C13 | C14 | H10 | 0.3° | 0.1° |
| H10 | C14 | C15 | H11 | 1.0° | 0.1° |
| H11 | C15 | C16 | H12 | 0.2° | 0.1° |
| H13 | C19 | C20 | H14 | 0.9° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
| H18 | C6 | C5 | H19 | 1.9° | 0.3° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
