A1CN2
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 | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| F12 | C12 | sing | 1.35Å | 1.35Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| O09 | C11 | sing | 1.36Å | 1.38Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C21 | sing | 1.47Å | 1.47Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | 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 | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 118.4° | 120.7° |
| C07 | C04 | C05 | 122.7° | 120.7° |
| C04 | C07 | H11 | 109.5° | 109.5° |
| C04 | C07 | H12 | 109.5° | 109.5° |
| C04 | C07 | H13 | 109.4° | 109.5° |
| C03 | C04 | C05 | 118.8° | 118.5° |
| C04 | C03 | C02 | 119.9° | 119.1° |
| C04 | C03 | H9 | 120.0° | 120.5° |
| C04 | C05 | C06 | 119.9° | 119.3° |
| C04 | C05 | H10 | 120.1° | 120.3° |
| C03 | C02 | N02 | 117.9° | 119.7° |
| C03 | C02 | N01 | 121.0° | 120.6° |
| C02 | C03 | H9 | 120.1° | 120.5° |
| C05 | C06 | N01 | 120.1° | 120.9° |
| C05 | C06 | C08 | 119.6° | 119.6° |
| C06 | C05 | H10 | 120.0° | 120.4° |
| N02 | C02 | N01 | 121.1° | 119.7° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.4° | 120.0° |
| C02 | N01 | C06 | 120.3° | 121.6° |
| N01 | C06 | C08 | 120.3° | 119.5° |
| C06 | C08 | O09 | 108.6° | 109.5° |
| C06 | C08 | H14 | 109.7° | 109.5° |
| C06 | C08 | H15 | 109.7° | 109.5° |
| F12 | C12 | C11 | 120.9° | 120.0° |
| F12 | C12 | C13 | 119.4° | 120.1° |
| C08 | O09 | C11 | 122.3° | 117.0° |
| O09 | C08 | H14 | 109.7° | 109.5° |
| O09 | C08 | H15 | 109.7° | 109.4° |
| O09 | C11 | C12 | 119.4° | 120.1° |
| O09 | C11 | C16 | 121.1° | 120.1° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C12 | C11 | C16 | 119.5° | 119.9° |
| C12 | C13 | F13 | 118.1° | 120.0° |
| C12 | C13 | C14 | 121.1° | 119.9° |
| C11 | C16 | C15 | 121.0° | 120.1° |
| C11 | C16 | H17 | 119.5° | 120.0° |
| F13 | C13 | C14 | 120.8° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | H16 | 120.1° | 119.9° |
| C16 | C15 | C14 | 118.9° | 120.1° |
| C16 | C15 | C17 | 120.6° | 120.0° |
| C15 | C16 | H17 | 119.5° | 119.9° |
| C14 | C15 | C17 | 120.6° | 120.0° |
| C15 | C14 | H16 | 120.1° | 120.0° |
| C15 | C17 | C18 | 109.3° | 109.5° |
| C15 | C17 | H18 | 109.5° | 109.4° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| C17 | C18 | N19 | 112.5° | 109.5° |
| C17 | C18 | H1 | 108.7° | 109.5° |
| C17 | C18 | H2 | 108.7° | 109.5° |
| C18 | C17 | H18 | 109.5° | 109.4° |
| C18 | C17 | H19 | 109.5° | 109.5° |
| C20 | N19 | C18 | 110.6° | 111.0° |
| C20 | N19 | C21 | 108.8° | 111.0° |
| N19 | C20 | H3 | 109.5° | 109.5° |
| N19 | C20 | H4 | 109.5° | 109.4° |
| N19 | C20 | H5 | 109.5° | 109.5° |
| C18 | N19 | C21 | 107.7° | 111.0° |
| N19 | C18 | H1 | 108.7° | 109.5° |
| N19 | C18 | H2 | 108.7° | 109.5° |
| N19 | C21 | H6 | 109.5° | 109.5° |
| N19 | C21 | H7 | 109.4° | 109.4° |
| N19 | C21 | H8 | 109.5° | 109.5° |
| H1 | C18 | H2 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.4° | 109.4° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H11 | C07 | H12 | 109.5° | 109.4° |
| H11 | C07 | H13 | 109.5° | 109.4° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H20 | N02 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.1° | 180.0° |
| C07 | C04 | C03 | C02 | 179.5° | 180.0° |
| C07 | C04 | C05 | C06 | 180.0° | 180.0° |
| C07 | C04 | C03 | H9 | 0.5° | 0.0° |
| C07 | C04 | C05 | H10 | 0.0° | 0.1° |
| 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 | C03 | C02 | H9 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C04 | C03 | C02 | N02 | 179.0° | 180.0° |
| C04 | C03 | C02 | N01 | 0.9° | 0.2° |
| C03 | C04 | C05 | H10 | 179.0° | 180.0° |
| C03 | C04 | C07 | H11 | 90.4° | 90.0° |
| C03 | C04 | C07 | H12 | 149.6° | 150.0° |
| C03 | C04 | C07 | H13 | 29.6° | 30.0° |
| C05 | C04 | C03 | C02 | 1.4° | 0.0° |
| C04 | C05 | C06 | H10 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 0.0° | 0.3° |
| C04 | C05 | C06 | C08 | 179.9° | 179.9° |
| C05 | C04 | C03 | H9 | 178.6° | 180.0° |
| C05 | C04 | C07 | H11 | 90.5° | 90.0° |
| C05 | C04 | C07 | H12 | 29.5° | 30.0° |
| C05 | C04 | C07 | H13 | 149.5° | 150.0° |
| C03 | C02 | N02 | N01 | 179.9° | 179.8° |
| C03 | C02 | N01 | C06 | 0.0° | 0.5° |
| C03 | C02 | N02 | H20 | 179.9° | 179.8° |
| C03 | C02 | N02 | H21 | 59.9° | 0.2° |
| C05 | C06 | N01 | C02 | 0.5° | 0.5° |
| C05 | C06 | N01 | C08 | 179.9° | 179.8° |
| C05 | C06 | C08 | O09 | 1.0° | 0.0° |
| C05 | C06 | C08 | H14 | 120.9° | 120.0° |
| C05 | C06 | C08 | H15 | 118.9° | 119.9° |
| N02 | C02 | N01 | C06 | 180.0° | 179.7° |
| N02 | C02 | C03 | H9 | 1.0° | 0.0° |
| C02 | N02 | H20 | H21 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 179.6° | 179.7° |
| N01 | C02 | C03 | H9 | 179.1° | 179.8° |
| N01 | C02 | N02 | H20 | 0.0° | 0.1° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| N01 | C06 | C08 | O09 | 178.9° | 179.8° |
| N01 | C06 | C05 | H10 | 180.0° | 179.8° |
| N01 | C06 | C08 | H14 | 59.1° | 59.8° |
| N01 | C06 | C08 | H15 | 61.2° | 60.3° |
| C06 | C08 | O09 | H14 | 119.9° | 120.0° |
| C06 | C08 | O09 | H15 | 119.9° | 120.0° |
| C06 | C08 | O09 | C11 | 178.1° | 180.0° |
| C08 | C06 | C05 | H10 | 0.1° | 0.0° |
| C06 | C08 | H14 | H15 | 120.4° | 120.0° |
| F12 | C12 | C11 | O09 | 0.2° | 0.4° |
| F12 | C12 | C11 | C13 | 179.6° | 179.9° |
| F12 | C12 | C11 | C16 | 179.4° | 180.0° |
| F12 | C12 | C13 | F13 | 0.3° | 0.0° |
| F12 | C12 | C13 | C14 | 179.7° | 179.9° |
| C08 | O09 | C11 | C12 | 149.1° | 179.7° |
| C08 | O09 | C11 | C16 | 31.4° | 0.1° |
| O09 | C08 | H14 | H15 | 120.4° | 119.9° |
| O09 | C11 | C12 | C16 | 179.6° | 179.6° |
| O09 | C11 | C12 | C13 | 179.5° | 179.7° |
| O09 | C11 | C16 | C15 | 179.8° | 179.7° |
| C11 | O09 | C08 | H14 | 62.0° | 60.0° |
| C11 | O09 | C08 | H15 | 58.3° | 60.0° |
| O09 | C11 | C16 | H17 | 0.3° | 0.3° |
| C11 | C12 | C13 | F13 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | C16 | C15 | 0.7° | 0.1° |
| C12 | C11 | C16 | H17 | 179.3° | 179.9° |
| C13 | C12 | C11 | C16 | 1.0° | 0.1° |
| C12 | C13 | F13 | C14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H17 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.1° |
| C11 | C16 | C15 | C17 | 179.5° | 179.9° |
| F13 | C13 | C14 | C15 | 180.0° | 180.0° |
| F13 | C13 | C14 | H16 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.9° | 180.0° |
| C16 | C15 | C14 | C17 | 179.6° | 180.0° |
| C16 | C15 | C17 | C18 | 165.7° | 90.0° |
| C16 | C15 | C14 | H16 | 179.7° | 180.0° |
| C16 | C15 | C17 | H18 | 74.3° | 150.0° |
| C16 | C15 | C17 | H19 | 45.8° | 30.0° |
| C14 | C15 | C17 | C18 | 13.8° | 90.0° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C17 | H18 | 106.2° | 29.9° |
| C14 | C15 | C17 | H19 | 133.8° | 150.0° |
| C15 | C17 | C18 | H18 | 120.0° | 120.0° |
| C15 | C17 | C18 | H19 | 120.0° | 120.1° |
| C15 | C17 | C18 | N19 | 159.2° | 180.0° |
| C15 | C17 | C18 | H1 | 80.4° | 60.0° |
| C15 | C17 | C18 | H2 | 38.7° | 60.0° |
| C17 | C15 | C14 | H16 | 0.1° | 0.0° |
| C17 | C15 | C16 | H17 | 0.5° | 0.0° |
| C15 | C17 | H18 | H19 | 120.1° | 120.0° |
| C17 | C18 | N19 | C20 | 38.4° | 170.0° |
| C17 | C18 | N19 | H1 | 120.4° | 120.0° |
| C17 | C18 | N19 | H2 | 120.5° | 120.1° |
| C17 | C18 | N19 | C21 | 157.1° | 66.0° |
| C17 | C18 | H1 | H2 | 118.6° | 120.0° |
| C18 | C17 | H18 | H19 | 120.1° | 120.0° |
| C20 | N19 | C18 | C21 | 118.7° | 124.0° |
| C20 | N19 | C18 | H1 | 158.8° | 50.0° |
| C20 | N19 | C18 | H2 | 82.1° | 69.9° |
| N19 | C20 | H3 | H4 | 120.0° | 119.9° |
| N19 | C20 | H3 | H5 | 120.0° | 120.1° |
| N19 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | N19 | C21 | H6 | 180.0° | 176.0° |
| C20 | N19 | C21 | H7 | 60.0° | 56.0° |
| C20 | N19 | C21 | H8 | 60.0° | 63.9° |
| N19 | C18 | H1 | H2 | 118.6° | 120.0° |
| C18 | N19 | C20 | H3 | 180.0° | 60.0° |
| C18 | N19 | C20 | H4 | 60.0° | 180.0° |
| C18 | N19 | C20 | H5 | 60.0° | 60.0° |
| C18 | N19 | C21 | H6 | 60.1° | 60.0° |
| C18 | N19 | C21 | H7 | 59.9° | 180.0° |
| C18 | N19 | C21 | H8 | 179.9° | 60.1° |
| N19 | C18 | C17 | H18 | 39.2° | 60.0° |
| N19 | C18 | C17 | H19 | 80.9° | 60.0° |
| C21 | N19 | C18 | H1 | 82.5° | 174.0° |
| C21 | N19 | C18 | H2 | 36.6° | 54.0° |
| C21 | N19 | C20 | H3 | 61.9° | 63.9° |
| C21 | N19 | C20 | H4 | 58.1° | 56.0° |
| C21 | N19 | C20 | H5 | 178.1° | 176.0° |
| N19 | C21 | H6 | H7 | 120.0° | 120.0° |
| N19 | C21 | H6 | H8 | 120.0° | 120.1° |
| N19 | C21 | H7 | H8 | 120.0° | 120.0° |
| H1 | C18 | C17 | H18 | 159.6° | 60.0° |
| H1 | C18 | C17 | H19 | 39.6° | 180.0° |
| H2 | C18 | C17 | H18 | 81.3° | 179.9° |
| H2 | C18 | C17 | H19 | 158.7° | 60.1° |
| H3 | C20 | H4 | H5 | 119.9° | 120.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H11 | C07 | H12 | H13 | 120.0° | 119.9° |
