A1A0C
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 | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| F12 | C12 | sing | 1.35Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C06 | N01 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C11 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N02 | H16 | sing | 0.97Å | 1.00Å | |
| N19 | H17 | 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 | 119.9° | 120.7° |
| C04 | C07 | H12 | 109.5° | 109.5° |
| C04 | C07 | H13 | 109.4° | 109.5° |
| C04 | C07 | H14 | 109.5° | 109.5° |
| C03 | C04 | C05 | 118.9° | 118.6° |
| C04 | C03 | C02 | 119.7° | 119.3° |
| C04 | C03 | H10 | 120.2° | 120.3° |
| C04 | C05 | C06 | 119.5° | 119.3° |
| C04 | C05 | H11 | 120.3° | 120.4° |
| C03 | C02 | N01 | 120.7° | 120.7° |
| C03 | C02 | N02 | 120.5° | 119.6° |
| C02 | C03 | H10 | 120.2° | 120.4° |
| C05 | C06 | N01 | 121.0° | 120.7° |
| C05 | C06 | C11 | 118.0° | 119.7° |
| C06 | C05 | H11 | 120.3° | 120.4° |
| F12 | C12 | C11 | 121.0° | 120.1° |
| F12 | C12 | C13 | 117.8° | 120.1° |
| N01 | C02 | N02 | 118.8° | 119.7° |
| C02 | N01 | C06 | 120.2° | 121.5° |
| C02 | N02 | H15 | 109.5° | 120.0° |
| C02 | N02 | H16 | 109.5° | 120.0° |
| N01 | C06 | C11 | 120.9° | 119.6° |
| C06 | C11 | C12 | 117.1° | 120.1° |
| C06 | C11 | C16 | 122.9° | 120.1° |
| C11 | C12 | C13 | 121.2° | 119.8° |
| C12 | C11 | C16 | 120.0° | 119.8° |
| C12 | C13 | F13 | 118.2° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.1° |
| C11 | C16 | C15 | 119.1° | 119.9° |
| C11 | C16 | H3 | 120.5° | 120.0° |
| F13 | C13 | C14 | 122.0° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.2° |
| C13 | C14 | H4 | 120.4° | 119.8° |
| C20 | N19 | C18 | 109.4° | 111.0° |
| N19 | C20 | H7 | 109.5° | 109.4° |
| N19 | C20 | H8 | 109.5° | 109.5° |
| N19 | C20 | H9 | 109.5° | 109.4° |
| C20 | N19 | H17 | 109.5° | 111.0° |
| C16 | C15 | C14 | 120.7° | 120.2° |
| C16 | C15 | C17 | 119.8° | 119.9° |
| C15 | C16 | H3 | 120.4° | 120.1° |
| C14 | C15 | C17 | 119.5° | 119.9° |
| C15 | C14 | H4 | 120.4° | 119.9° |
| N19 | C18 | C17 | 110.2° | 109.5° |
| N19 | C18 | H5 | 109.3° | 109.4° |
| N19 | C18 | H6 | 109.3° | 109.5° |
| C18 | N19 | H17 | 109.5° | 111.1° |
| C18 | C17 | C15 | 109.9° | 109.5° |
| C18 | C17 | H1 | 109.4° | 109.4° |
| C18 | C17 | H2 | 109.4° | 109.4° |
| C17 | C18 | H5 | 109.3° | 109.5° |
| C17 | C18 | H6 | 109.3° | 109.5° |
| C15 | C17 | H1 | 109.4° | 109.5° |
| C15 | C17 | H2 | 109.4° | 109.5° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H5 | C18 | H6 | 109.4° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H12 | C07 | H14 | 109.5° | 109.4° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H15 | N02 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.3° | 180.0° |
| C07 | C04 | C03 | C02 | 179.7° | 180.0° |
| C07 | C04 | C05 | C06 | 180.0° | 180.0° |
| C07 | C04 | C03 | H10 | 0.3° | 0.0° |
| C07 | C04 | C05 | H11 | 0.0° | 0.0° |
| C04 | C07 | H12 | H13 | 120.0° | 120.0° |
| C04 | C07 | H12 | H14 | 120.0° | 120.0° |
| C04 | C07 | H13 | H14 | 120.0° | 120.0° |
| C04 | C03 | C02 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.1° |
| C04 | C03 | C02 | N01 | 1.2° | 0.0° |
| C04 | C03 | C02 | N02 | 179.7° | 179.7° |
| C03 | C04 | C05 | H11 | 179.3° | 180.0° |
| C03 | C04 | C07 | H12 | 89.6° | 90.0° |
| C03 | C04 | C07 | H13 | 150.4° | 150.0° |
| C03 | C04 | C07 | H14 | 30.4° | 29.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 1.8° | 0.1° |
| C04 | C05 | C06 | C11 | 177.6° | 180.0° |
| C05 | C04 | C03 | H10 | 179.6° | 180.0° |
| C05 | C04 | C07 | H12 | 89.7° | 90.0° |
| C05 | C04 | C07 | H13 | 30.4° | 30.0° |
| C05 | C04 | C07 | H14 | 150.3° | 150.0° |
| C03 | C02 | N01 | N02 | 178.5° | 179.7° |
| C03 | C02 | N01 | C06 | 2.3° | 0.0° |
| C03 | C02 | N02 | H15 | 178.5° | 179.7° |
| C03 | C02 | N02 | H16 | 58.5° | 0.3° |
| C05 | C06 | N01 | C02 | 2.6° | 0.0° |
| C05 | C06 | N01 | C11 | 175.7° | 179.9° |
| C05 | C06 | C11 | C12 | 116.0° | 174.9° |
| C05 | C06 | C11 | C16 | 61.0° | 5.4° |
| F12 | C12 | C11 | C06 | 2.5° | 0.3° |
| F12 | C12 | C11 | C13 | 179.5° | 179.9° |
| F12 | C12 | C11 | C16 | 179.6° | 180.0° |
| F12 | C12 | C13 | F13 | 0.1° | 0.0° |
| F12 | C12 | C13 | C14 | 180.0° | 180.0° |
| C02 | N01 | C06 | C11 | 178.3° | 179.9° |
| N01 | C02 | C03 | H10 | 178.8° | 180.0° |
| N01 | C02 | N02 | H15 | 0.0° | 0.0° |
| N01 | C02 | N02 | H16 | 120.0° | 180.0° |
| N02 | C02 | N01 | C06 | 179.2° | 179.7° |
| N02 | C02 | C03 | H10 | 0.3° | 0.3° |
| C02 | N02 | H15 | H16 | 120.0° | 180.0° |
| N01 | C06 | C11 | C12 | 59.8° | 5.2° |
| N01 | C06 | C11 | C16 | 123.1° | 174.5° |
| N01 | C06 | C05 | H11 | 178.2° | 180.0° |
| C06 | C11 | C12 | C16 | 177.1° | 179.7° |
| C06 | C11 | C12 | C13 | 178.0° | 179.7° |
| C06 | C11 | C16 | C15 | 177.6° | 179.7° |
| C06 | C11 | C16 | H3 | 2.4° | 0.2° |
| C11 | C06 | C05 | H11 | 2.4° | 0.1° |
| C11 | C12 | C13 | F13 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C16 | C15 | 0.7° | 0.0° |
| C12 | C11 | C16 | H3 | 179.3° | 179.9° |
| C13 | C12 | C11 | C16 | 0.9° | 0.0° |
| C12 | C13 | F13 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H4 | 179.8° | 180.0° |
| C11 | C16 | C15 | H3 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | C17 | 179.3° | 180.0° |
| F13 | C13 | C14 | C15 | 179.9° | 179.9° |
| F13 | C13 | C14 | H4 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C20 | N19 | C18 | H17 | 120.0° | 124.1° |
| C20 | N19 | C18 | C17 | 146.1° | 180.0° |
| C20 | N19 | C18 | H5 | 93.7° | 60.0° |
| C20 | N19 | C18 | H6 | 26.0° | 59.9° |
| N19 | C20 | H7 | H8 | 120.0° | 120.0° |
| N19 | C20 | H7 | H9 | 120.0° | 120.0° |
| N19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C16 | C15 | C14 | C17 | 179.4° | 179.9° |
| C16 | C15 | C17 | C18 | 123.4° | 90.1° |
| C16 | C15 | C17 | H1 | 3.3° | 150.0° |
| C16 | C15 | C17 | H2 | 116.5° | 29.9° |
| C16 | C15 | C14 | H4 | 179.6° | 180.0° |
| C14 | C15 | C17 | C18 | 57.2° | 90.0° |
| C14 | C15 | C17 | H1 | 177.3° | 29.9° |
| C14 | C15 | C17 | H2 | 62.9° | 150.0° |
| C14 | C15 | C16 | H3 | 179.9° | 179.9° |
| N19 | C18 | C17 | H5 | 120.1° | 119.9° |
| N19 | C18 | C17 | H6 | 120.1° | 120.1° |
| N19 | C18 | C17 | C15 | 174.7° | 180.0° |
| N19 | C18 | C17 | H1 | 54.6° | 60.1° |
| N19 | C18 | C17 | H2 | 65.2° | 59.9° |
| N19 | C18 | H5 | H6 | 119.7° | 120.0° |
| C18 | N19 | C20 | H7 | 180.0° | 60.1° |
| C18 | N19 | C20 | H8 | 60.0° | 59.9° |
| C18 | N19 | C20 | H9 | 60.0° | 179.9° |
| C18 | C17 | C15 | H1 | 120.1° | 119.9° |
| C18 | C17 | C15 | H2 | 120.1° | 120.0° |
| C18 | C17 | H1 | H2 | 119.8° | 119.9° |
| C17 | C18 | H5 | H6 | 119.6° | 120.0° |
| C17 | C18 | N19 | H17 | 26.1° | 55.9° |
| C15 | C17 | H1 | H2 | 119.8° | 120.1° |
| C17 | C15 | C16 | H3 | 0.7° | 0.0° |
| C17 | C15 | C14 | H4 | 0.2° | 0.1° |
| C15 | C17 | C18 | H5 | 65.2° | 60.1° |
| C15 | C17 | C18 | H6 | 54.5° | 59.9° |
| H1 | C17 | C18 | H5 | 174.7° | 180.0° |
| H1 | C17 | C18 | H6 | 65.5° | 60.0° |
| H2 | C17 | C18 | H5 | 54.9° | 60.0° |
| H2 | C17 | C18 | H6 | 174.6° | 180.0° |
| H5 | C18 | N19 | H17 | 146.3° | 64.0° |
| H6 | C18 | N19 | H17 | 94.0° | 176.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.1° |
| H7 | C20 | N19 | H17 | 60.0° | 64.0° |
| H8 | C20 | N19 | H17 | 60.0° | 176.0° |
| H9 | C20 | N19 | H17 | 180.0° | 56.0° |
| H12 | C07 | H13 | H14 | 120.0° | 119.9° |
