A1AFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | N02 | sing | 1.47Å | 1.43Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| N02 | C03 | sing | 1.47Å | 1.44Å | |
| C14 | C09 | sing | 1.41Å | 1.35Å | Aromatic |
| C14 | C06 | sing | 1.46Å | 1.40Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C06 | C07 | doub | 1.34Å | 1.36Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| N08 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.9° | 120.5° |
| C12 | C11 | C10 | 118.7° | 120.7° |
| C12 | C11 | H15 | 120.7° | 119.6° |
| C11 | C12 | H16 | 119.6° | 119.8° |
| C12 | C13 | C14 | 120.6° | 119.8° |
| C13 | C12 | H16 | 119.6° | 119.7° |
| C12 | C13 | H17 | 119.7° | 120.1° |
| C11 | C10 | C09 | 120.2° | 119.8° |
| C11 | C10 | H14 | 119.9° | 120.1° |
| C10 | C11 | H15 | 120.7° | 119.7° |
| C01 | N02 | C04 | 106.0° | 111.0° |
| C01 | N02 | C03 | 108.0° | 111.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C13 | C14 | C09 | 118.5° | 119.9° |
| C13 | C14 | C06 | 135.4° | 134.1° |
| C14 | C13 | H17 | 119.7° | 120.1° |
| C10 | C09 | C14 | 121.2° | 119.3° |
| C10 | C09 | N08 | 131.0° | 133.5° |
| C09 | C10 | H14 | 119.9° | 120.1° |
| N02 | C04 | C05 | 110.2° | 109.5° |
| C04 | N02 | C03 | 110.0° | 111.0° |
| N02 | C04 | H8 | 109.3° | 109.5° |
| N02 | C04 | H9 | 109.3° | 109.5° |
| C04 | C05 | C06 | 114.2° | 109.5° |
| C05 | C04 | H8 | 109.3° | 109.5° |
| C05 | C04 | H9 | 109.3° | 109.4° |
| C04 | C05 | H10 | 108.3° | 109.5° |
| C04 | C05 | H11 | 108.3° | 109.4° |
| N02 | C03 | H5 | 109.5° | 109.5° |
| N02 | C03 | H6 | 109.5° | 109.5° |
| N02 | C03 | H7 | 109.5° | 109.5° |
| C09 | C14 | C06 | 106.1° | 106.0° |
| C14 | C09 | N08 | 107.8° | 107.1° |
| C14 | C06 | C05 | 128.7° | 126.5° |
| C14 | C06 | C07 | 108.4° | 107.0° |
| C09 | N08 | C07 | 110.9° | 109.9° |
| C09 | N08 | H13 | 124.5° | 125.1° |
| C05 | C06 | C07 | 122.8° | 126.5° |
| C06 | C05 | H10 | 108.3° | 109.5° |
| C06 | C05 | H11 | 108.3° | 109.5° |
| C06 | C07 | N08 | 106.8° | 109.9° |
| C06 | C07 | H12 | 126.6° | 125.0° |
| N08 | C07 | H12 | 126.6° | 125.0° |
| C07 | N08 | H13 | 124.5° | 125.1° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.4° | 109.4° |
| H5 | C03 | H7 | 109.4° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | H17 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | C09 | 0.2° | 0.6° |
| C12 | C13 | C14 | C06 | 179.5° | 179.6° |
| C13 | C12 | C11 | H15 | 179.8° | 179.9° |
| C11 | C10 | C09 | H14 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 0.1° | 0.3° |
| C11 | C10 | C09 | N08 | 179.4° | 179.9° |
| C10 | C11 | C12 | H16 | 179.9° | 180.0° |
| C01 | N02 | C04 | C03 | 116.5° | 124.0° |
| C01 | N02 | C04 | C05 | 180.0° | 170.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H5 | 180.0° | 60.1° |
| C01 | N02 | C03 | H6 | 60.0° | 180.0° |
| C01 | N02 | C03 | H7 | 60.0° | 60.0° |
| C01 | N02 | C04 | H8 | 59.9° | 69.9° |
| C01 | N02 | C04 | H9 | 59.8° | 50.0° |
| C13 | C14 | C09 | C10 | 0.2° | 0.6° |
| C13 | C14 | C09 | C06 | 179.8° | 179.3° |
| C13 | C14 | C09 | N08 | 179.6° | 179.7° |
| C13 | C14 | C06 | C05 | 1.1° | 0.8° |
| C13 | C14 | C06 | C07 | 179.7° | 179.6° |
| C14 | C13 | C12 | H16 | 179.8° | 179.7° |
| C10 | C09 | C14 | N08 | 179.5° | 179.7° |
| C10 | C09 | C14 | C06 | 179.7° | 179.8° |
| C10 | C09 | N08 | C07 | 179.6° | 179.9° |
| C10 | C09 | N08 | H13 | 0.4° | 0.1° |
| C09 | C10 | C11 | H15 | 179.9° | 179.9° |
| N02 | C04 | C05 | H8 | 120.1° | 120.0° |
| N02 | C04 | C05 | H9 | 120.1° | 120.0° |
| N02 | C04 | C05 | C06 | 179.3° | 180.0° |
| C04 | N02 | C01 | H1 | 180.0° | 180.0° |
| C04 | N02 | C01 | H2 | 60.0° | 60.0° |
| C04 | N02 | C01 | H3 | 60.0° | 60.0° |
| C04 | N02 | C03 | H5 | 64.7° | 64.0° |
| C04 | N02 | C03 | H6 | 175.3° | 56.0° |
| C04 | N02 | C03 | H7 | 55.3° | 176.0° |
| N02 | C04 | H8 | H9 | 119.6° | 120.0° |
| N02 | C04 | C05 | H10 | 58.6° | 60.0° |
| N02 | C04 | C05 | H11 | 60.1° | 60.0° |
| C05 | C04 | N02 | C03 | 63.5° | 66.0° |
| C04 | C05 | C06 | C14 | 10.6° | 84.7° |
| C04 | C05 | C06 | H10 | 120.7° | 120.0° |
| C04 | C05 | C06 | H11 | 120.7° | 120.0° |
| C04 | C05 | C06 | C07 | 170.3° | 94.9° |
| C05 | C04 | H8 | H9 | 119.7° | 120.0° |
| C04 | C05 | H10 | H11 | 117.9° | 120.0° |
| C03 | N02 | C01 | H1 | 62.1° | 56.1° |
| C03 | N02 | C01 | H2 | 177.9° | 176.0° |
| C03 | N02 | C01 | H3 | 57.9° | 64.0° |
| N02 | C03 | H5 | H6 | 120.0° | 120.0° |
| N02 | C03 | H5 | H7 | 120.0° | 120.0° |
| N02 | C03 | H6 | H7 | 120.0° | 120.1° |
| C03 | N02 | C04 | H8 | 56.7° | 54.0° |
| C03 | N02 | C04 | H9 | 176.4° | 174.0° |
| C09 | C14 | C06 | C05 | 179.1° | 179.9° |
| C09 | C14 | C06 | C07 | 0.1° | 0.5° |
| C14 | C09 | N08 | C07 | 0.2° | 0.3° |
| C14 | C09 | N08 | H13 | 179.8° | 179.7° |
| C14 | C09 | C10 | H14 | 180.0° | 179.7° |
| C09 | C14 | C13 | H17 | 179.7° | 179.6° |
| C06 | C14 | C09 | N08 | 0.2° | 0.5° |
| C14 | C06 | C05 | C07 | 179.1° | 179.6° |
| C14 | C06 | C07 | N08 | 0.0° | 0.3° |
| C14 | C06 | C05 | H10 | 110.1° | 35.3° |
| C14 | C06 | C05 | H11 | 131.3° | 155.3° |
| C14 | C06 | C07 | H12 | 180.0° | 179.8° |
| C06 | C14 | C13 | H17 | 0.5° | 0.6° |
| C09 | N08 | C07 | C06 | 0.1° | 0.0° |
| C09 | N08 | C07 | H13 | 180.0° | 180.0° |
| C09 | N08 | C07 | H12 | 179.9° | 179.9° |
| N08 | C09 | C10 | H14 | 0.6° | 0.1° |
| C05 | C06 | C07 | N08 | 179.3° | 180.0° |
| C06 | C05 | C04 | H8 | 60.6° | 60.0° |
| C06 | C05 | C04 | H9 | 59.2° | 60.0° |
| C06 | C05 | H10 | H11 | 117.8° | 120.0° |
| C05 | C06 | C07 | H12 | 0.7° | 0.2° |
| C06 | C07 | N08 | H12 | 180.0° | 179.9° |
| C07 | C06 | C05 | H10 | 69.0° | 145.1° |
| C07 | C06 | C05 | H11 | 49.6° | 25.1° |
| C06 | C07 | N08 | H13 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H10 | 178.7° | 180.0° |
| H8 | C04 | C05 | H11 | 60.1° | 60.0° |
| H9 | C04 | C05 | H10 | 61.5° | 60.0° |
| H9 | C04 | C05 | H11 | 179.8° | 180.0° |
| H12 | C07 | N08 | H13 | 0.1° | 0.1° |
| H14 | C10 | C11 | H15 | 0.1° | 0.0° |
| H15 | C11 | C12 | H16 | 0.2° | 0.1° |
| H16 | C12 | C13 | H17 | 0.3° | 0.1° |
