A1AZ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.48Å | 1.48Å | |
| C06 | N01 | doub | 1.33Å | 1.34Å | Aromatic |
| C02 | N01 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| F12 | C12 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | F21 | sing | 1.40Å | 1.37Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 120.7° | 120.7° |
| C07 | C04 | C03 | 121.2° | 120.7° |
| C04 | C07 | H11 | 109.5° | 109.4° |
| C04 | C07 | H12 | 109.5° | 109.4° |
| C04 | C07 | H13 | 109.5° | 109.5° |
| C05 | C04 | C03 | 118.2° | 118.6° |
| C04 | C05 | C06 | 120.1° | 119.2° |
| C04 | C05 | H10 | 120.0° | 120.3° |
| C04 | C03 | C02 | 120.0° | 119.3° |
| C04 | C03 | H9 | 120.0° | 120.4° |
| C05 | C06 | C11 | 117.0° | 119.7° |
| C05 | C06 | N01 | 120.5° | 120.6° |
| C06 | C05 | H10 | 119.9° | 120.4° |
| C03 | C02 | N01 | 120.5° | 120.7° |
| C03 | C02 | N02 | 119.7° | 119.6° |
| C02 | C03 | H9 | 120.0° | 120.3° |
| C11 | C06 | N01 | 122.5° | 119.7° |
| C06 | C11 | C12 | 119.7° | 120.1° |
| C06 | C11 | C16 | 119.6° | 120.1° |
| C06 | N01 | C02 | 120.6° | 121.5° |
| N01 | C02 | N02 | 119.7° | 119.6° |
| C02 | N02 | H14 | 109.5° | 120.0° |
| C02 | N02 | H15 | 109.4° | 120.0° |
| F12 | C12 | C11 | 119.9° | 120.1° |
| F12 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | C16 | 120.6° | 119.8° |
| C11 | C12 | C13 | 120.0° | 119.8° |
| C11 | C16 | C15 | 119.9° | 119.9° |
| C11 | C16 | H2 | 120.0° | 120.0° |
| C12 | C13 | F13 | 118.3° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C16 | C15 | C14 | 119.5° | 120.2° |
| C16 | C15 | C17 | 119.0° | 119.9° |
| C15 | C16 | H2 | 120.0° | 120.0° |
| F13 | C13 | C14 | 121.4° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C13 | C14 | H1 | 120.1° | 119.9° |
| C14 | C15 | C17 | 121.6° | 119.9° |
| C15 | C14 | H1 | 120.1° | 119.9° |
| C15 | C17 | N18 | 110.6° | 109.4° |
| C15 | C17 | H3 | 109.2° | 109.5° |
| C15 | C17 | H4 | 109.2° | 109.5° |
| C17 | N18 | C19 | 109.4° | 111.0° |
| N18 | C17 | H3 | 109.2° | 109.5° |
| N18 | C17 | H4 | 109.2° | 109.4° |
| C17 | N18 | H16 | 109.5° | 111.0° |
| C19 | C20 | F21 | 108.3° | 109.5° |
| C20 | C19 | N18 | 111.2° | 109.4° |
| C20 | C19 | H5 | 109.0° | 109.5° |
| C20 | C19 | H6 | 109.1° | 109.5° |
| C19 | C20 | H7 | 109.8° | 109.5° |
| C19 | C20 | H8 | 109.7° | 109.5° |
| F21 | C20 | H7 | 109.8° | 109.5° |
| F21 | C20 | H8 | 109.8° | 109.4° |
| N18 | C19 | H5 | 109.0° | 109.4° |
| N18 | C19 | H6 | 109.0° | 109.5° |
| C19 | N18 | H16 | 109.5° | 111.1° |
| H3 | C17 | H4 | 109.4° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.4° | 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 | C05 | C03 | 180.0° | 180.0° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | C02 | 179.7° | 180.0° |
| C07 | C04 | C03 | H9 | 0.3° | 0.0° |
| C07 | C04 | C05 | H10 | 0.2° | 0.0° |
| C04 | C07 | H11 | H12 | 120.0° | 120.0° |
| C04 | C07 | H11 | H13 | 120.0° | 120.0° |
| C04 | C07 | H12 | H13 | 120.0° | 120.0° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | C11 | 179.2° | 180.0° |
| C04 | C05 | C06 | N01 | 1.7° | 0.0° |
| C05 | C04 | C03 | H9 | 179.6° | 179.9° |
| C05 | C04 | C07 | H11 | 90.0° | 90.0° |
| C05 | C04 | C07 | H12 | 150.0° | 150.0° |
| C05 | C04 | C07 | H13 | 30.1° | 30.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C02 | H9 | 180.0° | 179.9° |
| C04 | C03 | C02 | N01 | 1.3° | 0.0° |
| C04 | C03 | C02 | N02 | 179.6° | 179.7° |
| C03 | C04 | C05 | H10 | 179.8° | 180.0° |
| C03 | C04 | C07 | H11 | 90.0° | 90.0° |
| C03 | C04 | C07 | H12 | 30.0° | 30.0° |
| C03 | C04 | C07 | H13 | 150.0° | 150.0° |
| C05 | C06 | C11 | N01 | 177.5° | 180.0° |
| C05 | C06 | N01 | C02 | 3.4° | 0.0° |
| C05 | C06 | C11 | C12 | 124.6° | 174.5° |
| C05 | C06 | C11 | C16 | 53.6° | 5.5° |
| C03 | C02 | N01 | C06 | 3.2° | 0.0° |
| C03 | C02 | N01 | N02 | 178.3° | 179.7° |
| C03 | C02 | N02 | H14 | 178.3° | 179.7° |
| C03 | C02 | N02 | H15 | 58.3° | 0.3° |
| C11 | C06 | N01 | C02 | 179.2° | 180.0° |
| C06 | C11 | C12 | F12 | 2.0° | 0.0° |
| C06 | C11 | C12 | C16 | 178.2° | 180.0° |
| C06 | C11 | C12 | C13 | 178.3° | 180.0° |
| C06 | C11 | C16 | C15 | 178.2° | 179.8° |
| C06 | C11 | C16 | H2 | 1.8° | 0.0° |
| C11 | C06 | C05 | H10 | 0.8° | 0.0° |
| C06 | N01 | C02 | N02 | 178.5° | 179.7° |
| N01 | C06 | C11 | C12 | 52.9° | 5.5° |
| N01 | C06 | C11 | C16 | 128.9° | 174.5° |
| N01 | C06 | C05 | H10 | 178.4° | 180.0° |
| N01 | C02 | C03 | H9 | 178.7° | 179.9° |
| N01 | C02 | N02 | H14 | 0.0° | 0.0° |
| N01 | C02 | N02 | H15 | 120.0° | 180.0° |
| N02 | C02 | C03 | H9 | 0.4° | 0.3° |
| C02 | N02 | H14 | H15 | 120.0° | 180.0° |
| F12 | C12 | C11 | C13 | 179.7° | 180.0° |
| F12 | C12 | C11 | C16 | 179.8° | 180.0° |
| F12 | C12 | C13 | F13 | 0.1° | 0.0° |
| F12 | C12 | C13 | C14 | 179.8° | 179.9° |
| C12 | C11 | C16 | C15 | 0.0° | 0.2° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C16 | H2 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | H2 | 180.0° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.4° |
| C11 | C16 | C15 | C17 | 179.8° | 179.8° |
| C12 | C13 | F13 | C14 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.4° |
| C16 | C15 | C14 | C17 | 179.7° | 179.8° |
| C16 | C15 | C17 | N18 | 124.6° | 89.8° |
| C16 | C15 | C14 | H1 | 179.9° | 179.8° |
| C16 | C15 | C17 | H3 | 4.4° | 30.2° |
| C16 | C15 | C17 | H4 | 115.2° | 150.2° |
| F13 | C13 | C14 | C15 | 179.9° | 179.8° |
| F13 | C13 | C14 | H1 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | C17 | 179.8° | 179.7° |
| C14 | C15 | C17 | N18 | 55.1° | 90.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.8° |
| C14 | C15 | C17 | H3 | 175.3° | 150.0° |
| C14 | C15 | C17 | H4 | 65.1° | 29.9° |
| C15 | C17 | N18 | H3 | 120.2° | 120.0° |
| C15 | C17 | N18 | H4 | 120.2° | 120.0° |
| C15 | C17 | N18 | C19 | 135.1° | 180.0° |
| C17 | C15 | C14 | H1 | 0.2° | 0.1° |
| C17 | C15 | C16 | H2 | 0.2° | 0.1° |
| C15 | C17 | H3 | H4 | 119.4° | 120.1° |
| C15 | C17 | N18 | H16 | 15.2° | 56.0° |
| C17 | N18 | C19 | C20 | 85.0° | 180.0° |
| C17 | N18 | C19 | H16 | 120.0° | 124.0° |
| N18 | C17 | H3 | H4 | 119.5° | 119.9° |
| C17 | N18 | C19 | H5 | 35.2° | 60.0° |
| C17 | N18 | C19 | H6 | 154.7° | 60.0° |
| C19 | C20 | F21 | H7 | 119.8° | 120.0° |
| C19 | C20 | F21 | H8 | 119.8° | 120.0° |
| C20 | C19 | N18 | H5 | 120.2° | 120.0° |
| C20 | C19 | N18 | H6 | 120.3° | 120.0° |
| C20 | C19 | H5 | H6 | 119.2° | 120.1° |
| C19 | C20 | H7 | H8 | 120.5° | 120.0° |
| C20 | C19 | N18 | H16 | 35.0° | 56.0° |
| F21 | C20 | C19 | N18 | 79.0° | 180.0° |
| F21 | C20 | C19 | H5 | 160.8° | 60.0° |
| F21 | C20 | C19 | H6 | 41.3° | 60.0° |
| F21 | C20 | H7 | H8 | 120.6° | 119.9° |
| C19 | N18 | C17 | H3 | 104.7° | 59.9° |
| C19 | N18 | C17 | H4 | 14.9° | 60.0° |
| N18 | C19 | H5 | H6 | 119.2° | 120.0° |
| N18 | C19 | C20 | H7 | 161.2° | 60.0° |
| N18 | C19 | C20 | H8 | 40.9° | 60.0° |
| H3 | C17 | N18 | H16 | 135.3° | 176.0° |
| H4 | C17 | N18 | H16 | 105.0° | 64.0° |
| H5 | C19 | C20 | H7 | 41.0° | 60.0° |
| H5 | C19 | C20 | H8 | 79.3° | 180.0° |
| H5 | C19 | N18 | H16 | 155.2° | 63.9° |
| H6 | C19 | C20 | H7 | 78.5° | 180.0° |
| H6 | C19 | C20 | H8 | 161.2° | 60.0° |
| H6 | C19 | N18 | H16 | 85.3° | 176.1° |
| H11 | C07 | H12 | H13 | 120.0° | 120.1° |
