A1DLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C17 | sing | 1.39Å | 1.34Å | |
| C15 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C13 | 120.1° | 119.8° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.4° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C13 | C11 | C10 | 119.0° | 120.4° |
| C11 | C13 | N2 | 120.8° | 120.7° |
| C11 | C13 | H5 | 119.6° | 119.6° |
| C11 | C10 | C9 | 120.4° | 119.5° |
| C11 | C10 | H1 | 119.8° | 120.2° |
| C13 | N2 | N1 | 129.0° | 132.0° |
| C13 | N2 | C8 | 120.9° | 120.0° |
| N2 | C13 | H5 | 119.6° | 119.7° |
| C10 | C9 | C8 | 119.7° | 119.2° |
| C9 | C10 | H1 | 119.8° | 120.2° |
| C10 | C9 | H13 | 120.1° | 120.4° |
| N1 | N2 | C8 | 110.1° | 108.0° |
| N2 | N1 | C7 | 106.5° | 109.3° |
| N2 | C8 | C9 | 119.2° | 120.1° |
| N2 | C8 | C14 | 107.1° | 107.1° |
| C9 | C8 | C14 | 133.6° | 132.7° |
| C8 | C9 | H13 | 120.2° | 120.4° |
| N1 | C7 | C14 | 110.1° | 108.5° |
| N1 | C7 | C6 | 116.3° | 125.7° |
| C8 | C14 | C7 | 106.0° | 107.0° |
| C8 | C14 | C15 | 125.1° | 126.5° |
| C14 | C7 | C6 | 133.4° | 125.7° |
| C7 | C14 | C15 | 128.7° | 126.5° |
| C7 | C6 | C3 | 120.4° | 120.1° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C14 | C15 | C16 | 121.4° | 120.9° |
| C14 | C15 | C19 | 120.0° | 120.9° |
| C15 | C16 | C17 | 119.2° | 118.9° |
| C16 | C15 | C19 | 118.0° | 118.2° |
| C15 | C16 | H6 | 120.4° | 120.5° |
| C16 | C17 | N3 | 121.0° | 119.6° |
| C16 | C17 | N4 | 121.9° | 120.8° |
| C17 | C16 | H6 | 120.4° | 120.5° |
| C3 | C6 | C5 | 117.8° | 119.8° |
| C6 | C3 | C2 | 121.2° | 119.9° |
| C6 | C3 | H10 | 119.4° | 120.1° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H12 | 119.6° | 120.1° |
| C3 | C2 | C1 | 118.3° | 120.1° |
| C3 | C2 | H9 | 120.9° | 119.9° |
| C2 | C3 | H10 | 119.4° | 120.0° |
| N3 | C17 | N4 | 117.0° | 119.7° |
| C17 | N3 | H14 | 109.5° | 120.1° |
| C17 | N3 | H15 | 109.4° | 120.0° |
| C15 | C19 | C18 | 119.1° | 119.2° |
| C15 | C19 | H8 | 120.4° | 120.4° |
| C5 | C4 | C1 | 118.4° | 120.1° |
| C5 | C4 | H11 | 120.8° | 119.9° |
| C4 | C5 | H12 | 119.5° | 120.0° |
| C2 | C1 | C4 | 122.9° | 120.2° |
| C2 | C1 | F1 | 118.5° | 119.9° |
| C1 | C2 | H9 | 120.8° | 119.9° |
| C17 | N4 | C18 | 118.1° | 121.9° |
| C4 | C1 | F1 | 118.6° | 119.9° |
| C1 | C4 | H11 | 120.8° | 120.0° |
| C19 | C18 | N4 | 123.4° | 121.0° |
| C19 | C18 | H7 | 118.3° | 119.5° |
| C18 | C19 | H8 | 120.4° | 120.4° |
| N4 | C18 | H7 | 118.3° | 119.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H14 | N3 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C13 | C10 | 179.6° | 180.0° |
| C12 | C11 | C13 | N2 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | C10 | H1 | 0.4° | 0.3° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C11 | C12 | H2 | H4 | 120.0° | 120.1° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C12 | C11 | C13 | H5 | 0.0° | 0.0° |
| C11 | C13 | N2 | H5 | 180.0° | 180.0° |
| C13 | C11 | C10 | C9 | 0.8° | 0.0° |
| C11 | C13 | N2 | N1 | 178.7° | 180.0° |
| C11 | C13 | N2 | C8 | 1.0° | 0.3° |
| C13 | C11 | C10 | H1 | 179.3° | 179.7° |
| C13 | C11 | C12 | H2 | 90.2° | 90.0° |
| C13 | C11 | C12 | H3 | 149.8° | 150.0° |
| C13 | C11 | C12 | H4 | 29.8° | 30.1° |
| C10 | C11 | C13 | N2 | 0.3° | 0.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C10 | C11 | C12 | H2 | 90.2° | 90.0° |
| C10 | C11 | C12 | H3 | 29.8° | 30.0° |
| C10 | C11 | C12 | H4 | 149.8° | 150.0° |
| C10 | C11 | C13 | H5 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 179.9° | 179.7° |
| C13 | N2 | N1 | C8 | 179.7° | 179.8° |
| C13 | N2 | C8 | C9 | 1.9° | 0.6° |
| C13 | N2 | N1 | C7 | 178.6° | 180.0° |
| C13 | N2 | C8 | C14 | 178.2° | 179.9° |
| C10 | C9 | C8 | N2 | 1.4° | 0.6° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C14 | 176.6° | 180.0° |
| N1 | N2 | C8 | C9 | 177.9° | 179.6° |
| N1 | N2 | C8 | C14 | 1.5° | 0.1° |
| N2 | N1 | C7 | C14 | 4.4° | 0.3° |
| N2 | N1 | C7 | C6 | 179.9° | 179.8° |
| N1 | N2 | C13 | H5 | 1.3° | 0.0° |
| N2 | C8 | C9 | C14 | 175.2° | 179.4° |
| C8 | N2 | N1 | C7 | 1.7° | 0.3° |
| N2 | C8 | C14 | C7 | 4.1° | 0.0° |
| N2 | C8 | C14 | C15 | 179.2° | 179.9° |
| C8 | N2 | C13 | H5 | 179.0° | 179.7° |
| N2 | C8 | C9 | H13 | 178.6° | 179.4° |
| C9 | C8 | C14 | C7 | 179.7° | 179.4° |
| C9 | C8 | C14 | C15 | 5.2° | 0.5° |
| C8 | C9 | C10 | H1 | 179.9° | 180.0° |
| N1 | C7 | C14 | C8 | 5.3° | 0.2° |
| N1 | C7 | C14 | C6 | 174.8° | 180.0° |
| N1 | C7 | C14 | C15 | 179.9° | 180.0° |
| N1 | C7 | C6 | C3 | 143.7° | 35.0° |
| N1 | C7 | C6 | C5 | 25.8° | 145.3° |
| C8 | C14 | C7 | C15 | 174.8° | 179.8° |
| C8 | C14 | C7 | C6 | 180.0° | 179.8° |
| C8 | C14 | C15 | C16 | 23.1° | 115.5° |
| C8 | C14 | C15 | C19 | 147.6° | 64.7° |
| C14 | C8 | C9 | H13 | 3.4° | 0.1° |
| C7 | C14 | C15 | C16 | 150.8° | 64.7° |
| C14 | C7 | C6 | C3 | 41.8° | 145.0° |
| C14 | C7 | C6 | C5 | 148.7° | 34.8° |
| C7 | C14 | C15 | C19 | 38.4° | 115.1° |
| C6 | C7 | C14 | C15 | 5.1° | 0.0° |
| C7 | C6 | C3 | C5 | 169.8° | 179.8° |
| C7 | C6 | C3 | C2 | 176.1° | 180.0° |
| C7 | C6 | C5 | C4 | 177.7° | 179.9° |
| C7 | C6 | C3 | H10 | 3.9° | 0.0° |
| C7 | C6 | C5 | H12 | 2.3° | 0.0° |
| C14 | C15 | C16 | C19 | 170.9° | 179.8° |
| C14 | C15 | C16 | C17 | 177.5° | 180.0° |
| C14 | C15 | C19 | C18 | 176.9° | 180.0° |
| C14 | C15 | C16 | H6 | 2.5° | 0.0° |
| C14 | C15 | C19 | H8 | 3.1° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | N3 | 176.9° | 180.0° |
| C15 | C16 | C17 | N4 | 4.2° | 0.0° |
| C16 | C15 | C19 | C18 | 5.8° | 0.2° |
| C16 | C15 | C19 | H8 | 174.1° | 179.7° |
| C16 | C17 | N3 | N4 | 178.9° | 180.0° |
| C17 | C16 | C15 | C19 | 6.6° | 0.3° |
| C16 | C17 | N4 | C18 | 0.9° | 0.2° |
| C16 | C17 | N3 | H14 | 178.9° | 0.0° |
| C16 | C17 | N3 | H15 | 58.9° | 180.0° |
| C6 | C3 | C2 | H10 | 180.0° | 180.0° |
| C3 | C6 | C5 | C4 | 7.9° | 0.3° |
| C6 | C3 | C2 | C1 | 2.6° | 0.0° |
| C6 | C3 | C2 | H9 | 177.4° | 180.0° |
| C3 | C6 | C5 | H12 | 172.1° | 179.7° |
| C5 | C6 | C3 | C2 | 6.3° | 0.3° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C6 | C5 | C4 | C1 | 5.8° | 0.1° |
| C5 | C6 | C3 | H10 | 173.7° | 179.7° |
| C6 | C5 | C4 | H11 | 174.2° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C4 | 0.3° | 0.2° |
| C3 | C2 | C1 | F1 | 179.2° | 180.0° |
| N3 | C17 | N4 | C18 | 179.8° | 179.7° |
| N3 | C17 | C16 | H6 | 3.1° | 0.1° |
| C17 | N3 | H14 | H15 | 120.0° | 180.0° |
| C15 | C19 | C18 | H8 | 180.0° | 179.9° |
| C15 | C19 | C18 | N4 | 2.7° | 0.1° |
| C19 | C15 | C16 | H6 | 173.4° | 179.8° |
| C15 | C19 | C18 | H7 | 177.3° | 180.0° |
| C5 | C4 | C1 | C2 | 1.9° | 0.2° |
| C5 | C4 | C1 | H11 | 180.0° | 179.9° |
| C5 | C4 | C1 | F1 | 179.2° | 180.0° |
| C2 | C1 | C4 | F1 | 178.9° | 179.8° |
| C1 | C2 | C3 | H10 | 177.4° | 180.0° |
| C2 | C1 | C4 | H11 | 178.1° | 179.8° |
| C17 | N4 | C18 | C19 | 0.1° | 0.3° |
| N4 | C17 | C16 | H6 | 175.8° | 180.0° |
| C17 | N4 | C18 | H7 | 179.9° | 179.7° |
| N4 | C17 | N3 | H14 | 0.0° | 180.0° |
| N4 | C17 | N3 | H15 | 120.0° | 0.0° |
| C4 | C1 | C2 | H9 | 179.6° | 179.8° |
| C1 | C4 | C5 | H12 | 174.2° | 179.9° |
| F1 | C1 | C2 | H9 | 0.8° | 0.0° |
| F1 | C1 | C4 | H11 | 0.8° | 0.0° |
| C19 | C18 | N4 | H7 | 180.0° | 180.0° |
| N4 | C18 | C19 | H8 | 177.3° | 180.0° |
| H1 | C10 | C9 | H13 | 0.1° | 0.0° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
| H7 | C18 | C19 | H8 | 2.7° | 0.0° |
| H9 | C2 | C3 | H10 | 2.6° | 0.0° |
| H11 | C4 | C5 | H12 | 5.8° | 0.0° |
