A1A0D
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 | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| F12 | C12 | sing | 1.35Å | 1.34Å | |
| C06 | N01 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C11 | sing | 1.48Å | 1.48Å | |
| F23 | C20 | sing | 1.40Å | 1.33Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.48Å | 1.47Å | |
| N18 | C21 | sing | 1.48Å | 1.48Å | |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.54Å | 1.52Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.54Å | 1.51Å | |
| C20 | F22 | sing | 1.40Å | 1.32Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 121.5° | 120.7° |
| C07 | C04 | C05 | 119.4° | 120.7° |
| C04 | C07 | H10 | 109.5° | 109.5° |
| C04 | C07 | H11 | 109.5° | 109.4° |
| C04 | C07 | H12 | 109.4° | 109.5° |
| C03 | C04 | C05 | 119.2° | 118.6° |
| C04 | C03 | C02 | 119.5° | 119.3° |
| C04 | C03 | H8 | 120.3° | 120.4° |
| C04 | C05 | C06 | 119.7° | 119.2° |
| C04 | C05 | H9 | 120.2° | 120.3° |
| C03 | C02 | N01 | 119.8° | 120.7° |
| C03 | C02 | N02 | 120.5° | 119.7° |
| C02 | C03 | H8 | 120.3° | 120.3° |
| C05 | C06 | N01 | 120.2° | 120.7° |
| C05 | C06 | C11 | 117.9° | 119.7° |
| C06 | C05 | H9 | 120.1° | 120.4° |
| N01 | C02 | N02 | 119.7° | 119.6° |
| C02 | N01 | C06 | 121.6° | 121.5° |
| C02 | N02 | H14 | 109.5° | 120.1° |
| C02 | N02 | H15 | 109.5° | 120.0° |
| F12 | C12 | C11 | 121.7° | 120.0° |
| F12 | C12 | C13 | 117.5° | 120.2° |
| N01 | C06 | C11 | 121.6° | 119.7° |
| C06 | C11 | C12 | 114.5° | 120.2° |
| C06 | C11 | C16 | 124.5° | 120.1° |
| F23 | C20 | C19 | 111.1° | 113.7° |
| F23 | C20 | C21 | 111.4° | 113.8° |
| F23 | C20 | F22 | 114.9° | 113.0° |
| C11 | C12 | C13 | 120.8° | 119.8° |
| C12 | C11 | C16 | 120.9° | 119.7° |
| C12 | C13 | F13 | 118.2° | 119.9° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C11 | C16 | C15 | 118.3° | 119.9° |
| C11 | C16 | H1 | 120.9° | 120.0° |
| F13 | C13 | C14 | 122.9° | 120.0° |
| C13 | C14 | C15 | 121.3° | 120.3° |
| C13 | C14 | H13 | 119.4° | 119.9° |
| C16 | C15 | C14 | 119.8° | 120.2° |
| C16 | C15 | C17 | 120.8° | 119.9° |
| C15 | C16 | H1 | 120.9° | 120.0° |
| C19 | N18 | C21 | 92.1° | 90.7° |
| C19 | N18 | C17 | 112.9° | 111.0° |
| N18 | C19 | C20 | 88.9° | 86.2° |
| N18 | C19 | H4 | 114.4° | 113.8° |
| N18 | C19 | H5 | 114.3° | 113.9° |
| C21 | N18 | C17 | 114.4° | 111.0° |
| N18 | C21 | C20 | 88.9° | 86.2° |
| N18 | C21 | H6 | 114.3° | 113.8° |
| N18 | C21 | H7 | 114.3° | 113.8° |
| N18 | C17 | C15 | 110.1° | 109.5° |
| N18 | C17 | H2 | 109.3° | 109.5° |
| N18 | C17 | H3 | 109.3° | 109.4° |
| C19 | C20 | C21 | 89.0° | 86.3° |
| C19 | C20 | F22 | 115.2° | 113.8° |
| C20 | C19 | H4 | 114.3° | 113.8° |
| C20 | C19 | H5 | 114.4° | 113.7° |
| C14 | C15 | C17 | 119.3° | 119.9° |
| C15 | C14 | H13 | 119.3° | 119.9° |
| C15 | C17 | H2 | 109.3° | 109.5° |
| C15 | C17 | H3 | 109.3° | 109.5° |
| C21 | C20 | F22 | 112.5° | 113.7° |
| C20 | C21 | H6 | 114.4° | 113.8° |
| C20 | C21 | H7 | 114.3° | 113.8° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C19 | H5 | 109.5° | 112.9° |
| H6 | C21 | H7 | 109.5° | 112.9° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.4° |
| H11 | C07 | H12 | 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 | 179.6° | 180.0° |
| C07 | C04 | C03 | C02 | 179.8° | 180.0° |
| C07 | C04 | C05 | C06 | 178.6° | 180.0° |
| C07 | C04 | C03 | H8 | 0.2° | 0.0° |
| C07 | C04 | C05 | H9 | 1.4° | 0.0° |
| C04 | C07 | H10 | H11 | 120.0° | 120.0° |
| C04 | C07 | H10 | H12 | 120.0° | 120.0° |
| C04 | C07 | H11 | H12 | 120.0° | 120.0° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C04 | C03 | C02 | N01 | 0.4° | 0.1° |
| C04 | C03 | C02 | N02 | 179.6° | 179.7° |
| C03 | C04 | C05 | H9 | 179.0° | 180.0° |
| C03 | C04 | C07 | H10 | 90.2° | 90.0° |
| C03 | C04 | C07 | H11 | 149.8° | 150.0° |
| C03 | C04 | C07 | H12 | 29.8° | 30.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 2.9° | 0.1° |
| C04 | C05 | C06 | C11 | 177.1° | 179.9° |
| C05 | C04 | C03 | H8 | 179.4° | 180.0° |
| C05 | C04 | C07 | H10 | 90.2° | 90.0° |
| C05 | C04 | C07 | H11 | 29.8° | 30.0° |
| C05 | C04 | C07 | H12 | 149.8° | 150.0° |
| C03 | C02 | N01 | N02 | 180.0° | 179.6° |
| C03 | C02 | N01 | C06 | 1.6° | 0.1° |
| C03 | C02 | N02 | H14 | 180.0° | 179.8° |
| C03 | C02 | N02 | H15 | 59.9° | 0.4° |
| C05 | C06 | N01 | C02 | 3.2° | 0.1° |
| C05 | C06 | N01 | C11 | 174.0° | 180.0° |
| C05 | C06 | C11 | C12 | 119.3° | 174.8° |
| C05 | C06 | C11 | C16 | 58.5° | 5.4° |
| C02 | N01 | C06 | C11 | 177.2° | 179.9° |
| N01 | C02 | C03 | H8 | 179.6° | 180.0° |
| N01 | C02 | N02 | H14 | 0.0° | 0.2° |
| N01 | C02 | N02 | H15 | 120.0° | 180.0° |
| N02 | C02 | N01 | C06 | 178.5° | 179.7° |
| N02 | C02 | C03 | H8 | 0.4° | 0.4° |
| C02 | N02 | H14 | H15 | 120.0° | 179.8° |
| F12 | C12 | C11 | C06 | 2.0° | 0.2° |
| F12 | C12 | C11 | C13 | 179.4° | 180.0° |
| F12 | C12 | C11 | C16 | 179.9° | 179.9° |
| F12 | C12 | C13 | F13 | 0.4° | 0.0° |
| F12 | C12 | C13 | C14 | 179.8° | 180.0° |
| N01 | C06 | C11 | C12 | 54.8° | 5.2° |
| N01 | C06 | C11 | C16 | 127.4° | 174.6° |
| N01 | C06 | C05 | H9 | 177.1° | 180.0° |
| C06 | C11 | C12 | C16 | 177.9° | 179.8° |
| C06 | C11 | C12 | C13 | 178.6° | 179.8° |
| C06 | C11 | C16 | C15 | 178.2° | 179.8° |
| C06 | C11 | C16 | H1 | 1.8° | 0.2° |
| C11 | C06 | C05 | H9 | 2.9° | 0.0° |
| F23 | C20 | C19 | N18 | 104.6° | 90.7° |
| F23 | C20 | C21 | N18 | 104.3° | 90.6° |
| F23 | C20 | C19 | C21 | 112.6° | 114.5° |
| F23 | C20 | C19 | F22 | 132.9° | 131.2° |
| F23 | C20 | C21 | F22 | 130.7° | 131.3° |
| F23 | C20 | C19 | H4 | 139.1° | 23.6° |
| F23 | C20 | C19 | H5 | 11.7° | 154.8° |
| F23 | C20 | C21 | H6 | 12.0° | 155.0° |
| F23 | C20 | C21 | H7 | 139.3° | 23.8° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.1° |
| C12 | C11 | C16 | H1 | 179.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.1° |
| C12 | C13 | F13 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C16 | C15 | H1 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | C17 | 179.6° | 179.9° |
| F13 | C13 | C14 | C15 | 179.7° | 180.0° |
| F13 | C13 | C14 | H13 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.9° | 180.0° |
| C16 | C15 | C17 | N18 | 116.7° | 90.0° |
| C16 | C15 | C14 | C17 | 179.7° | 180.0° |
| C16 | C15 | C17 | H2 | 3.4° | 150.0° |
| C16 | C15 | C17 | H3 | 123.1° | 30.0° |
| C16 | C15 | C14 | H13 | 179.8° | 180.0° |
| C19 | N18 | C21 | C17 | 116.4° | 112.9° |
| N18 | C19 | C20 | H4 | 116.4° | 114.3° |
| N18 | C19 | C20 | H5 | 116.3° | 114.5° |
| C19 | N18 | C17 | C15 | 166.0° | 170.0° |
| C19 | N18 | C21 | C20 | 8.2° | 24.7° |
| N18 | C19 | C20 | F22 | 122.5° | 138.1° |
| C19 | N18 | C17 | H2 | 45.9° | 70.0° |
| C19 | N18 | C17 | H3 | 73.9° | 50.0° |
| N18 | C19 | H4 | H5 | 129.8° | 131.8° |
| C19 | N18 | C21 | H6 | 124.6° | 89.7° |
| C19 | N18 | C21 | H7 | 108.2° | 139.1° |
| C21 | N18 | C17 | C15 | 90.4° | 90.7° |
| N18 | C21 | C20 | H6 | 116.3° | 114.4° |
| N18 | C21 | C20 | H7 | 116.3° | 114.4° |
| N18 | C21 | C20 | F22 | 124.9° | 138.1° |
| C21 | N18 | C17 | H2 | 149.5° | 29.4° |
| C21 | N18 | C17 | H3 | 29.7° | 149.3° |
| C21 | N18 | C19 | H4 | 108.1° | 139.0° |
| C21 | N18 | C19 | H5 | 124.5° | 89.6° |
| N18 | C21 | H6 | H7 | 129.7° | 131.7° |
| C17 | N18 | C19 | C20 | 125.8° | 137.6° |
| N18 | C17 | C15 | C14 | 63.6° | 90.0° |
| N18 | C17 | C15 | H2 | 120.1° | 120.0° |
| N18 | C17 | C15 | H3 | 120.1° | 119.9° |
| C17 | N18 | C21 | C20 | 124.6° | 137.6° |
| N18 | C17 | H2 | H3 | 119.7° | 119.9° |
| C17 | N18 | C19 | H4 | 9.5° | 108.1° |
| C17 | N18 | C19 | H5 | 117.9° | 23.2° |
| C17 | N18 | C21 | H6 | 119.0° | 23.2° |
| C17 | N18 | C21 | H7 | 8.2° | 108.0° |
| C19 | C20 | C21 | F22 | 117.0° | 114.4° |
| C20 | C19 | H4 | H5 | 129.8° | 131.6° |
| C19 | C20 | C21 | H6 | 124.3° | 90.6° |
| C19 | C20 | C21 | H7 | 108.4° | 138.1° |
| C14 | C15 | C16 | H1 | 179.9° | 180.0° |
| C14 | C15 | C17 | H2 | 176.3° | 30.0° |
| C14 | C15 | C17 | H3 | 56.6° | 150.0° |
| C17 | C15 | C16 | H1 | 0.4° | 0.0° |
| C15 | C17 | H2 | H3 | 119.7° | 120.0° |
| C17 | C15 | C14 | H13 | 0.1° | 0.0° |
| C21 | C20 | C19 | H4 | 108.4° | 138.1° |
| C21 | C20 | C19 | H5 | 124.3° | 90.7° |
| C20 | C21 | H6 | H7 | 129.8° | 131.7° |
| F22 | C20 | C19 | H4 | 6.2° | 107.6° |
| F22 | C20 | C19 | H5 | 121.2° | 23.6° |
| F22 | C20 | C21 | H6 | 118.7° | 23.7° |
| F22 | C20 | C21 | H7 | 8.6° | 107.5° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
