A1AER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.46Å | |
| N10 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.32Å | |
| C13 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | N16 | sing | 1.37Å | 1.32Å | Aromatic |
| C15 | N19 | doub | 1.32Å | 1.35Å | Aromatic |
| N16 | N17 | sing | 1.41Å | 1.40Å | Aromatic |
| N17 | N18 | doub | 1.29Å | 1.41Å | Aromatic |
| N18 | N19 | sing | 1.28Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 124.4° | 120.1° |
| C2 | C1 | C7 | 133.4° | 133.9° |
| C1 | C2 | C3 | 117.4° | 119.7° |
| C1 | C2 | H2 | 121.3° | 120.1° |
| C6 | C1 | C7 | 102.2° | 106.0° |
| C1 | C6 | C5 | 115.6° | 119.4° |
| C1 | C6 | N10 | 108.7° | 107.5° |
| C1 | C7 | C11 | 110.8° | 106.5° |
| C1 | C7 | C12 | 120.7° | 126.7° |
| C2 | C3 | C4 | 120.1° | 120.3° |
| C3 | C2 | H2 | 121.3° | 120.2° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | C5 | 123.1° | 120.6° |
| C3 | C4 | F1 | 117.3° | 119.7° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C5 | C4 | F1 | 119.6° | 119.7° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | N10 | 135.7° | 133.1° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C6 | N10 | C11 | 110.7° | 110.3° |
| C6 | N10 | HN10 | 124.6° | 124.8° |
| C11 | C7 | C12 | 128.2° | 126.8° |
| C7 | C11 | N10 | 107.5° | 109.7° |
| C7 | C11 | H11 | 126.2° | 125.2° |
| C7 | C12 | C13 | 122.5° | 120.0° |
| C7 | C12 | H12 | 118.7° | 120.1° |
| N10 | C11 | H11 | 126.3° | 125.1° |
| C11 | N10 | HN10 | 124.7° | 124.9° |
| C12 | C13 | C15 | 114.7° | 120.0° |
| C13 | C12 | H12 | 118.7° | 119.9° |
| C12 | C13 | H13 | 122.6° | 120.0° |
| C13 | C15 | N16 | 123.9° | 126.6° |
| C13 | C15 | N19 | 122.7° | 126.7° |
| C15 | C13 | H13 | 122.6° | 120.0° |
| N16 | C15 | N19 | 113.0° | 106.8° |
| C15 | N16 | N17 | 108.6° | 105.1° |
| C15 | N16 | HN16 | 125.7° | 127.5° |
| C15 | N19 | N18 | 104.9° | 110.5° |
| N16 | N17 | N18 | 105.1° | 107.0° |
| N17 | N16 | HN16 | 125.7° | 127.4° |
| N17 | N18 | N19 | 108.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.6° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | N10 | 179.9° | 180.0° |
| C2 | C1 | C7 | C11 | 179.1° | 180.0° |
| C2 | C1 | C7 | C12 | 4.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | N10 | 179.4° | 179.9° |
| C6 | C1 | C7 | C11 | 2.5° | 0.3° |
| C6 | C1 | C7 | C12 | 177.5° | 179.7° |
| C1 | C6 | N10 | C11 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C1 | C6 | N10 | HN10 | 180.0° | 180.0° |
| C7 | C1 | C2 | C3 | 177.9° | 179.7° |
| C7 | C1 | C6 | C5 | 179.0° | 179.8° |
| C7 | C1 | C6 | N10 | 1.5° | 0.3° |
| C1 | C7 | C11 | C12 | 174.6° | 180.0° |
| C1 | C7 | C11 | N10 | 2.6° | 0.2° |
| C1 | C7 | C12 | C13 | 174.6° | 180.0° |
| C7 | C1 | C2 | H2 | 2.1° | 0.4° |
| C1 | C7 | C11 | H11 | 177.4° | 180.0° |
| C1 | C7 | C12 | H12 | 5.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | F1 | 179.9° | 179.9° |
| C3 | C4 | C5 | F1 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| F1 | C4 | C5 | C6 | 179.3° | 179.9° |
| F1 | C4 | C3 | H3 | 0.1° | 0.0° |
| F1 | C4 | C5 | H5 | 0.7° | 0.0° |
| C5 | C6 | N10 | C11 | 179.4° | 179.9° |
| C5 | C6 | N10 | HN10 | 0.6° | 0.1° |
| C6 | N10 | C11 | C7 | 1.6° | 0.0° |
| C6 | N10 | C11 | HN10 | 180.0° | 179.8° |
| N10 | C6 | C5 | H5 | 0.0° | 0.1° |
| C6 | N10 | C11 | H11 | 178.4° | 179.8° |
| C7 | C11 | N10 | H11 | 180.0° | 179.7° |
| C11 | C7 | C12 | C13 | 0.5° | 0.0° |
| C11 | C7 | C12 | H12 | 179.5° | 180.0° |
| C7 | C11 | N10 | HN10 | 178.4° | 179.8° |
| C12 | C7 | C11 | N10 | 177.2° | 179.8° |
| C7 | C12 | C13 | H12 | 180.0° | 179.9° |
| C7 | C12 | C13 | C15 | 176.2° | 180.0° |
| C12 | C7 | C11 | H11 | 2.8° | 0.0° |
| C7 | C12 | C13 | H13 | 3.8° | 0.0° |
| C12 | C13 | C15 | H13 | 180.0° | 180.0° |
| C12 | C13 | C15 | N16 | 172.3° | 180.0° |
| C12 | C13 | C15 | N19 | 1.1° | 0.3° |
| C13 | C15 | N16 | N19 | 174.0° | 179.7° |
| C13 | C15 | N16 | N17 | 177.6° | 179.9° |
| C13 | C15 | N19 | N18 | 177.4° | 179.9° |
| C15 | C13 | C12 | H12 | 3.8° | 0.1° |
| C13 | C15 | N16 | HN16 | 2.4° | 0.0° |
| C15 | N16 | N17 | HN16 | 180.0° | 179.9° |
| C15 | N16 | N17 | N18 | 2.3° | 0.0° |
| N16 | C15 | N19 | N18 | 3.4° | 0.4° |
| N16 | C15 | C13 | H13 | 7.7° | 0.0° |
| N19 | C15 | N16 | N17 | 3.7° | 0.2° |
| C15 | N19 | N18 | N17 | 1.8° | 0.5° |
| N19 | C15 | C13 | H13 | 178.9° | 179.7° |
| N19 | C15 | N16 | HN16 | 176.3° | 179.7° |
| N16 | N17 | N18 | N19 | 0.3° | 0.3° |
| N18 | N17 | N16 | HN16 | 177.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.1° |
| H11 | C11 | N10 | HN10 | 1.6° | 0.0° |
| H12 | C12 | C13 | H13 | 176.2° | 179.9° |
