A1A0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| F12 | C12 | sing | 1.35Å | 1.34Å | |
| C06 | C11 | sing | 1.48Å | 1.48Å | |
| C06 | N01 | doub | 1.33Å | 1.36Å | Aromatic |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| N18 | C17 | sing | 1.47Å | 1.49Å | |
| N18 | C20 | 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 | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| N02 | H16 | sing | 0.97Å | 1.00Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 119.1° | 120.6° |
| C07 | C04 | C03 | 121.4° | 120.7° |
| C04 | C07 | H7 | 109.5° | 109.5° |
| C04 | C07 | H8 | 109.5° | 109.4° |
| C04 | C07 | H9 | 109.5° | 109.5° |
| C05 | C04 | C03 | 119.5° | 118.6° |
| C04 | C05 | C06 | 119.2° | 119.2° |
| C04 | C05 | H6 | 120.4° | 120.5° |
| C04 | C03 | C02 | 119.7° | 119.3° |
| C04 | C03 | H5 | 120.2° | 120.3° |
| C05 | C06 | C11 | 120.0° | 119.7° |
| C05 | C06 | N01 | 120.8° | 120.6° |
| C06 | C05 | H6 | 120.4° | 120.3° |
| C03 | C02 | N01 | 119.8° | 120.8° |
| C03 | C02 | N02 | 120.7° | 119.6° |
| C02 | C03 | H5 | 120.1° | 120.4° |
| F12 | C12 | C11 | 120.3° | 120.1° |
| F12 | C12 | C13 | 119.6° | 120.1° |
| C11 | C06 | N01 | 119.1° | 119.7° |
| C06 | C11 | C12 | 117.8° | 120.1° |
| C06 | C11 | C16 | 122.0° | 120.1° |
| C06 | N01 | C02 | 121.0° | 121.5° |
| N01 | C02 | N02 | 119.5° | 119.6° |
| C02 | N02 | H16 | 109.5° | 119.9° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C11 | C12 | C13 | 120.1° | 119.8° |
| C12 | C11 | C16 | 120.2° | 119.7° |
| C12 | C13 | F13 | 118.4° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C11 | C16 | C15 | 120.8° | 120.0° |
| C11 | C16 | H2 | 119.6° | 120.0° |
| C19 | N18 | C17 | 113.6° | 111.0° |
| C19 | N18 | C20 | 111.1° | 111.0° |
| N18 | C19 | H10 | 109.5° | 109.5° |
| N18 | C19 | H11 | 109.5° | 109.5° |
| N18 | C19 | H12 | 109.5° | 109.5° |
| F13 | C13 | C14 | 121.6° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.2° |
| C13 | C14 | H1 | 119.6° | 119.9° |
| C16 | C15 | C14 | 118.1° | 120.2° |
| C16 | C15 | C17 | 118.1° | 119.9° |
| C15 | C16 | H2 | 119.6° | 120.0° |
| C14 | C15 | C17 | 123.9° | 119.9° |
| C15 | C14 | H1 | 119.6° | 119.8° |
| C15 | C17 | N18 | 121.5° | 109.5° |
| C15 | C17 | H3 | 106.3° | 109.5° |
| C15 | C17 | H4 | 106.4° | 109.5° |
| C17 | N18 | C20 | 113.0° | 111.0° |
| N18 | C17 | H3 | 106.4° | 109.5° |
| N18 | C17 | H4 | 106.3° | 109.5° |
| N18 | C20 | H13 | 109.5° | 109.5° |
| N18 | C20 | H14 | 109.5° | 109.5° |
| N18 | C20 | H15 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H9 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H12 | 109.4° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H13 | C20 | H15 | 109.4° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | N02 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C03 | 179.6° | 180.0° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | C02 | 179.3° | 180.0° |
| C07 | C04 | C03 | H5 | 0.7° | 0.0° |
| C07 | C04 | C05 | H6 | 0.1° | 0.0° |
| C04 | C07 | H7 | H8 | 120.0° | 119.9° |
| C04 | C07 | H7 | H9 | 120.0° | 120.1° |
| C04 | C07 | H8 | H9 | 120.0° | 120.0° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | C11 | 179.1° | 180.0° |
| C04 | C05 | C06 | N01 | 1.1° | 0.1° |
| C05 | C04 | C03 | H5 | 179.7° | 180.0° |
| C05 | C04 | C07 | H7 | 90.2° | 90.0° |
| C05 | C04 | C07 | H8 | 149.8° | 150.0° |
| C05 | C04 | C07 | H9 | 29.8° | 30.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 0.2° | 0.1° |
| C04 | C03 | C02 | N02 | 179.6° | 179.7° |
| C03 | C04 | C05 | H6 | 179.7° | 180.0° |
| C03 | C04 | C07 | H7 | 90.2° | 89.9° |
| C03 | C04 | C07 | H8 | 29.8° | 30.0° |
| C03 | C04 | C07 | H9 | 149.8° | 150.0° |
| C05 | C06 | C11 | N01 | 178.0° | 180.0° |
| C05 | C06 | N01 | C02 | 1.6° | 0.1° |
| C05 | C06 | C11 | C12 | 115.8° | 174.8° |
| C05 | C06 | C11 | C16 | 64.3° | 5.4° |
| C03 | C02 | N01 | C06 | 1.1° | 0.0° |
| C03 | C02 | N01 | N02 | 179.8° | 179.8° |
| C03 | C02 | N02 | H16 | 179.8° | 179.8° |
| C03 | C02 | N02 | H17 | 60.2° | 0.3° |
| F12 | C12 | C11 | C06 | 0.2° | 0.3° |
| F12 | C12 | C11 | C13 | 179.6° | 180.0° |
| F12 | C12 | C11 | C16 | 179.9° | 179.9° |
| F12 | C12 | C13 | F13 | 0.3° | 0.0° |
| F12 | C12 | C13 | C14 | 180.0° | 179.9° |
| C11 | C06 | N01 | C02 | 179.6° | 180.0° |
| C06 | C11 | C12 | C16 | 179.9° | 179.8° |
| C06 | C11 | C12 | C13 | 179.9° | 179.7° |
| C06 | C11 | C16 | C15 | 179.7° | 179.8° |
| C06 | C11 | C16 | H2 | 0.2° | 0.2° |
| C11 | C06 | C05 | H6 | 0.8° | 0.0° |
| C06 | N01 | C02 | N02 | 178.7° | 179.8° |
| N01 | C06 | C11 | C12 | 62.2° | 5.2° |
| N01 | C06 | C11 | C16 | 117.7° | 174.6° |
| N01 | C06 | C05 | H6 | 178.8° | 180.0° |
| N01 | C02 | C03 | H5 | 179.8° | 180.0° |
| N01 | C02 | N02 | H16 | 0.0° | 0.0° |
| N01 | C02 | N02 | H17 | 120.0° | 180.0° |
| N02 | C02 | C03 | H5 | 0.4° | 0.3° |
| C02 | N02 | H16 | H17 | 120.0° | 180.0° |
| C11 | C12 | C13 | F13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C16 | C15 | 0.4° | 0.0° |
| C12 | C11 | C16 | H2 | 179.6° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.1° |
| C12 | C13 | F13 | C14 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C14 | H1 | 179.4° | 180.0° |
| C11 | C16 | C15 | H2 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.6° | 0.0° |
| C11 | C16 | C15 | C17 | 179.3° | 180.0° |
| C19 | N18 | C17 | C15 | 53.0° | 66.1° |
| C19 | N18 | C17 | C20 | 127.8° | 123.9° |
| C19 | N18 | C17 | H3 | 174.7° | 53.9° |
| C19 | N18 | C17 | H4 | 68.6° | 173.9° |
| N18 | C19 | H10 | H11 | 120.0° | 120.0° |
| N18 | C19 | H10 | H12 | 120.0° | 120.1° |
| N18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | N18 | C20 | H13 | 180.0° | 64.0° |
| C19 | N18 | C20 | H14 | 60.0° | 176.1° |
| C19 | N18 | C20 | H15 | 60.0° | 56.1° |
| F13 | C13 | C14 | C15 | 179.7° | 180.0° |
| F13 | C13 | C14 | H1 | 0.3° | 0.1° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.4° | 180.0° |
| C16 | C15 | C14 | C17 | 178.7° | 180.0° |
| C16 | C15 | C17 | N18 | 143.5° | 90.0° |
| C16 | C15 | C14 | H1 | 179.3° | 180.0° |
| C16 | C15 | C17 | H3 | 94.8° | 30.0° |
| C16 | C15 | C17 | H4 | 21.8° | 150.0° |
| C14 | C15 | C17 | N18 | 37.9° | 90.0° |
| C14 | C15 | C16 | H2 | 179.4° | 179.9° |
| C14 | C15 | C17 | H3 | 83.8° | 150.0° |
| C14 | C15 | C17 | H4 | 159.5° | 30.1° |
| C15 | C17 | N18 | H3 | 121.7° | 120.0° |
| C15 | C17 | N18 | H4 | 121.7° | 120.0° |
| C15 | C17 | N18 | C20 | 74.8° | 170.0° |
| C17 | C15 | C14 | H1 | 0.6° | 0.0° |
| C17 | C15 | C16 | H2 | 0.7° | 0.0° |
| C15 | C17 | H3 | H4 | 114.6° | 120.0° |
| N18 | C17 | H3 | H4 | 114.5° | 120.0° |
| C17 | N18 | C19 | H10 | 180.0° | 60.0° |
| C17 | N18 | C19 | H11 | 60.0° | 180.0° |
| C17 | N18 | C19 | H12 | 60.0° | 60.1° |
| C17 | N18 | C20 | H13 | 50.9° | 60.0° |
| C17 | N18 | C20 | H14 | 170.9° | 60.0° |
| C17 | N18 | C20 | H15 | 69.0° | 180.0° |
| C20 | N18 | C17 | H3 | 46.9° | 70.0° |
| C20 | N18 | C17 | H4 | 163.6° | 50.0° |
| C20 | N18 | C19 | H10 | 51.3° | 64.0° |
| C20 | N18 | C19 | H11 | 171.2° | 56.1° |
| C20 | N18 | C19 | H12 | 68.7° | 176.0° |
| N18 | C20 | H13 | H14 | 120.0° | 120.0° |
| N18 | C20 | H13 | H15 | 120.0° | 120.1° |
| N18 | C20 | H14 | H15 | 120.0° | 120.0° |
| H7 | C07 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 119.9° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
