A1A0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | N01 | sing | 1.33Å | 1.35Å | Aromatic |
| C06 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| F18 | C17 | sing | 1.40Å | 1.32Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| F20 | C17 | sing | 1.40Å | 1.32Å | |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | F19 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | N22 | sing | 1.47Å | 1.48Å | |
| N22 | C23 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 121.3° | 120.7° |
| C07 | C04 | C05 | 119.0° | 120.7° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.7° | 118.6° |
| C04 | C03 | C02 | 118.6° | 119.3° |
| C04 | C03 | H1 | 120.7° | 120.4° |
| C04 | C05 | C06 | 119.8° | 119.2° |
| C04 | C05 | H2 | 120.1° | 120.4° |
| C03 | C02 | N02 | 121.3° | 119.6° |
| C03 | C02 | N01 | 120.3° | 120.7° |
| C02 | C03 | H1 | 120.7° | 120.4° |
| C05 | C06 | N01 | 119.9° | 120.6° |
| C05 | C06 | C11 | 119.0° | 119.7° |
| C06 | C05 | H2 | 120.1° | 120.4° |
| N02 | C02 | N01 | 118.4° | 119.7° |
| C02 | N02 | H14 | 109.5° | 120.0° |
| C02 | N02 | H15 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.6° | 121.5° |
| N01 | C06 | C11 | 121.0° | 119.7° |
| C06 | C11 | C16 | 120.8° | 120.1° |
| C06 | C11 | C12 | 119.4° | 120.1° |
| C16 | C11 | C12 | 119.8° | 119.7° |
| C11 | C16 | C15 | 120.3° | 119.9° |
| C11 | C16 | H8 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | H6 | 119.9° | 120.1° |
| C16 | C15 | C17 | 119.8° | 119.9° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C15 | C16 | H8 | 119.8° | 120.1° |
| F18 | C17 | F20 | 110.0° | 109.4° |
| F18 | C17 | C15 | 111.5° | 109.5° |
| F18 | C17 | F19 | 107.8° | 109.4° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C12 | C13 | C21 | 119.1° | 120.0° |
| C13 | C12 | H6 | 119.9° | 120.0° |
| F20 | C17 | C15 | 109.7° | 109.5° |
| F20 | C17 | F19 | 109.6° | 109.5° |
| C17 | C15 | C14 | 120.4° | 120.0° |
| C15 | C17 | F19 | 108.3° | 109.5° |
| C15 | C14 | C13 | 120.3° | 120.3° |
| C15 | C14 | H7 | 119.8° | 119.8° |
| C14 | C13 | C21 | 121.3° | 120.0° |
| C13 | C14 | H7 | 119.9° | 119.9° |
| C13 | C21 | N22 | 105.9° | 109.5° |
| C13 | C21 | H9 | 110.4° | 109.5° |
| C13 | C21 | H10 | 110.4° | 109.5° |
| C21 | N22 | C23 | 113.0° | 111.0° |
| N22 | C21 | H9 | 110.3° | 109.5° |
| N22 | C21 | H10 | 110.4° | 109.4° |
| C21 | N22 | H16 | 108.6° | 111.1° |
| N22 | C23 | H11 | 109.5° | 109.5° |
| N22 | C23 | H12 | 109.5° | 109.4° |
| N22 | C23 | H13 | 109.5° | 109.5° |
| C23 | N22 | H16 | 108.6° | 111.0° |
| H3 | C07 | H4 | 109.4° | 109.4° |
| H3 | C07 | H5 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H13 | 109.4° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H14 | N02 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.8° | 180.0° |
| C07 | C04 | C03 | C02 | 179.6° | 180.0° |
| C07 | C04 | C05 | C06 | 179.9° | 180.0° |
| C07 | C04 | C03 | H1 | 0.3° | 0.0° |
| C07 | C04 | C05 | H2 | 0.1° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.1° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C02 | N02 | 179.7° | 179.9° |
| C04 | C03 | C02 | N01 | 1.4° | 0.3° |
| C03 | C04 | C05 | H2 | 179.7° | 179.9° |
| C03 | C04 | C07 | H3 | 89.9° | 90.0° |
| C03 | C04 | C07 | H4 | 150.1° | 150.0° |
| C03 | C04 | C07 | H5 | 30.1° | 30.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.9° | 0.2° |
| C04 | C05 | C06 | C11 | 178.2° | 180.0° |
| C05 | C04 | C03 | H1 | 179.4° | 180.0° |
| C05 | C04 | C07 | H3 | 89.9° | 90.0° |
| C05 | C04 | C07 | H4 | 30.1° | 30.0° |
| C05 | C04 | C07 | H5 | 150.1° | 149.9° |
| C03 | C02 | N02 | N01 | 178.9° | 179.7° |
| C03 | C02 | N01 | C06 | 2.1° | 0.6° |
| C03 | C02 | N02 | H14 | 178.9° | 179.7° |
| C03 | C02 | N02 | H15 | 58.9° | 0.4° |
| C05 | C06 | N01 | C02 | 1.8° | 0.5° |
| C05 | C06 | N01 | C11 | 177.2° | 179.8° |
| C05 | C06 | C11 | C16 | 38.9° | 5.0° |
| C05 | C06 | C11 | C12 | 139.3° | 174.8° |
| N02 | C02 | N01 | C06 | 179.1° | 179.8° |
| N02 | C02 | C03 | H1 | 0.3° | 0.1° |
| C02 | N02 | H14 | H15 | 120.0° | 179.9° |
| C02 | N01 | C06 | C11 | 179.0° | 179.7° |
| N01 | C02 | C03 | H1 | 178.6° | 179.7° |
| N01 | C02 | N02 | H14 | 0.0° | 0.1° |
| N01 | C02 | N02 | H15 | 120.0° | 180.0° |
| N01 | C06 | C11 | C16 | 143.8° | 174.7° |
| N01 | C06 | C11 | C12 | 37.9° | 5.5° |
| N01 | C06 | C05 | H2 | 179.1° | 179.8° |
| C06 | C11 | C16 | C12 | 178.2° | 179.8° |
| C06 | C11 | C16 | C15 | 178.3° | 179.7° |
| C06 | C11 | C12 | C13 | 179.2° | 180.0° |
| C11 | C06 | C05 | H2 | 1.8° | 0.0° |
| C06 | C11 | C12 | H6 | 0.8° | 0.1° |
| C06 | C11 | C16 | H8 | 1.7° | 0.0° |
| C11 | C16 | C15 | H8 | 180.0° | 179.7° |
| C16 | C11 | C12 | C13 | 0.9° | 0.2° |
| C11 | C16 | C15 | C17 | 178.7° | 179.7° |
| C11 | C16 | C15 | C14 | 0.9° | 0.6° |
| C16 | C11 | C12 | H6 | 179.1° | 179.7° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C11 | C12 | C13 | C21 | 178.3° | 180.0° |
| C12 | C11 | C16 | H8 | 179.9° | 179.8° |
| C16 | C15 | C17 | F18 | 13.0° | 150.3° |
| C16 | C15 | C17 | F20 | 135.0° | 30.3° |
| C16 | C15 | C17 | C14 | 177.8° | 179.7° |
| C16 | C15 | C17 | F19 | 105.5° | 89.7° |
| C16 | C15 | C14 | C13 | 1.0° | 0.3° |
| C16 | C15 | C14 | H7 | 179.0° | 179.7° |
| F18 | C17 | F20 | C15 | 122.9° | 120.0° |
| F18 | C17 | F20 | F19 | 118.3° | 119.9° |
| F18 | C17 | C15 | F19 | 118.4° | 120.0° |
| F18 | C17 | C15 | C14 | 169.2° | 30.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | C21 | 179.0° | 179.9° |
| C12 | C13 | C21 | N22 | 47.1° | 90.0° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| C12 | C13 | C21 | H9 | 166.5° | 149.9° |
| C12 | C13 | C21 | H10 | 72.4° | 30.0° |
| F20 | C17 | C15 | F19 | 119.6° | 120.0° |
| F20 | C17 | C15 | C14 | 47.2° | 150.0° |
| C17 | C15 | C14 | C13 | 178.9° | 180.0° |
| C17 | C15 | C14 | H7 | 1.1° | 0.0° |
| C17 | C15 | C16 | H8 | 1.3° | 0.0° |
| C14 | C15 | C17 | F19 | 72.4° | 90.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C21 | 179.2° | 180.0° |
| C14 | C15 | C16 | H8 | 179.1° | 179.7° |
| C14 | C13 | C21 | N22 | 131.9° | 90.1° |
| C14 | C13 | C12 | H6 | 179.3° | 180.0° |
| C14 | C13 | C21 | H9 | 12.5° | 30.0° |
| C14 | C13 | C21 | H10 | 108.6° | 150.0° |
| C13 | C21 | N22 | H9 | 119.5° | 120.0° |
| C13 | C21 | N22 | H10 | 119.4° | 120.0° |
| C13 | C21 | N22 | C23 | 151.7° | 180.0° |
| C21 | C13 | C12 | H6 | 1.7° | 0.1° |
| C21 | C13 | C14 | H7 | 0.8° | 0.0° |
| C13 | C21 | H9 | H10 | 121.7° | 120.0° |
| C13 | C21 | N22 | H16 | 87.8° | 56.1° |
| C21 | N22 | C23 | H16 | 120.5° | 124.0° |
| N22 | C21 | H9 | H10 | 121.6° | 120.0° |
| C21 | N22 | C23 | H11 | 180.0° | 59.9° |
| C21 | N22 | C23 | H12 | 60.0° | 60.0° |
| C21 | N22 | C23 | H13 | 60.0° | 180.0° |
| C23 | N22 | C21 | H9 | 32.2° | 60.0° |
| C23 | N22 | C21 | H10 | 88.9° | 60.0° |
| N22 | C23 | H11 | H12 | 120.0° | 119.9° |
| N22 | C23 | H11 | H13 | 120.0° | 120.0° |
| N22 | C23 | H12 | H13 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 119.9° | 120.0° |
| H9 | C21 | N22 | H16 | 152.7° | 176.1° |
| H10 | C21 | N22 | H16 | 31.6° | 63.9° |
| H11 | C23 | H12 | H13 | 120.0° | 120.1° |
| H11 | C23 | N22 | H16 | 59.5° | 176.1° |
| H12 | C23 | N22 | H16 | 179.5° | 64.0° |
| H13 | C23 | N22 | H16 | 60.5° | 56.0° |
