A1BDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| C7 | N | sing | 1.40Å | 1.39Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.5° | 119.7° |
| C | C1 | N1 | 117.4° | 119.6° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.3° | 119.2° |
| C2 | C1 | N1 | 121.1° | 120.7° |
| C1 | C2 | H3 | 120.4° | 120.4° |
| C2 | C3 | C4 | 120.4° | 118.4° |
| C3 | C2 | H3 | 120.3° | 120.4° |
| C2 | C3 | H4 | 119.8° | 120.8° |
| C3 | C4 | C5 | 121.7° | 120.4° |
| C3 | C4 | C13 | 116.6° | 119.2° |
| C4 | C3 | H4 | 119.8° | 120.8° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | C13 | 121.7° | 120.5° |
| C4 | C5 | H6 | 108.2° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | N | 112.8° | 109.5° |
| C6 | C5 | H6 | 108.3° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.4° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| C6 | N | C7 | 123.9° | 120.0° |
| N | C6 | H7 | 108.6° | 109.5° |
| N | C6 | H8 | 108.6° | 109.5° |
| C6 | N | H9 | 105.7° | 120.0° |
| N | C7 | C8 | 120.0° | 120.1° |
| N | C7 | C12 | 120.8° | 120.0° |
| C7 | N | H9 | 105.8° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | C12 | 119.2° | 119.8° |
| C7 | C8 | H10 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H10 | 120.0° | 120.1° |
| C8 | C9 | H11 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | H12 | 120.1° | 119.9° |
| C10 | C9 | H11 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H12 | 120.1° | 119.9° |
| C10 | C11 | H13 | 119.8° | 119.9° |
| C11 | C12 | C7 | 120.1° | 119.9° |
| C12 | C11 | H13 | 119.8° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C7 | C12 | H14 | 120.0° | 120.1° |
| C4 | C13 | N1 | 124.3° | 120.8° |
| C4 | C13 | H15 | 117.9° | 119.6° |
| C13 | N1 | C1 | 118.2° | 121.7° |
| N1 | C13 | H15 | 117.8° | 119.6° |
| H6 | C5 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N1 | 178.2° | 179.9° |
| C | C1 | C2 | C3 | 176.8° | 179.9° |
| C | C1 | N1 | C13 | 177.5° | 180.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 3.2° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | N1 | C13 | 0.8° | 0.0° |
| C2 | C1 | C | H1 | 178.2° | 90.0° |
| C2 | C1 | C | H | 61.8° | 30.0° |
| C2 | C1 | C | H2 | 58.2° | 150.0° |
| C1 | C2 | C3 | H4 | 178.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C13 | 0.4° | 0.0° |
| C3 | C2 | C1 | N1 | 1.4° | 0.0° |
| C3 | C4 | C5 | C13 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 43.9° | 90.0° |
| C3 | C4 | C13 | N1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H6 | 164.7° | 30.0° |
| C3 | C4 | C5 | H5 | 76.8° | 150.0° |
| C3 | C4 | C13 | H15 | 179.7° | 180.0° |
| C4 | C3 | C2 | H3 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 120.7° | 120.1° |
| C4 | C5 | C6 | H5 | 120.7° | 120.0° |
| C4 | C5 | C6 | N | 174.0° | 180.0° |
| C5 | C4 | C13 | N1 | 179.8° | 180.0° |
| C4 | C5 | H6 | H5 | 117.8° | 120.0° |
| C4 | C5 | C6 | H7 | 53.5° | 60.0° |
| C4 | C5 | C6 | H8 | 65.5° | 60.1° |
| C5 | C4 | C13 | H15 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 0.4° | 0.0° |
| C5 | C6 | N | H7 | 120.5° | 120.0° |
| C5 | C6 | N | H8 | 120.5° | 120.0° |
| C5 | C6 | N | C7 | 165.8° | 179.9° |
| C6 | C5 | C4 | C13 | 136.0° | 90.0° |
| C6 | C5 | H6 | H5 | 117.8° | 120.0° |
| C5 | C6 | H7 | H8 | 118.5° | 120.0° |
| C5 | C6 | N | H9 | 72.3° | 0.0° |
| C6 | N | C7 | H9 | 122.0° | 179.9° |
| C6 | N | C7 | C8 | 178.5° | 180.0° |
| C6 | N | C7 | C12 | 0.8° | 0.2° |
| N | C6 | C5 | H6 | 65.3° | 60.0° |
| N | C6 | C5 | H5 | 53.3° | 60.0° |
| N | C6 | H7 | H8 | 118.5° | 120.0° |
| N | C7 | C8 | C12 | 179.2° | 179.8° |
| N | C7 | C8 | C9 | 179.3° | 180.0° |
| N | C7 | C12 | C11 | 178.5° | 180.0° |
| C7 | N | C6 | H7 | 45.3° | 60.0° |
| C7 | N | C6 | H8 | 73.7° | 60.0° |
| N | C7 | C8 | H10 | 0.7° | 0.0° |
| N | C7 | C12 | H14 | 1.5° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.7° | 0.2° |
| C8 | C7 | N | H9 | 59.6° | 0.1° |
| C8 | C7 | C12 | H14 | 179.3° | 179.8° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C9 | C8 | C7 | C12 | 0.1° | 0.2° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.1° | 0.2° |
| C10 | C9 | C8 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H13 | 178.9° | 179.8° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.3° | 0.0° |
| C10 | C11 | C12 | H14 | 178.7° | 180.0° |
| C11 | C10 | C9 | H11 | 179.7° | 179.8° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 178.9° | 180.0° |
| C12 | C7 | C8 | H10 | 179.9° | 179.7° |
| C12 | C7 | N | H9 | 121.2° | 179.7° |
| C7 | C12 | C11 | H13 | 178.7° | 180.0° |
| C4 | C13 | N1 | H15 | 180.0° | 179.9° |
| C4 | C13 | N1 | C1 | 0.1° | 0.1° |
| C13 | C4 | C5 | H6 | 15.3° | 150.0° |
| C13 | C4 | C5 | H5 | 103.3° | 30.0° |
| C13 | C4 | C3 | H4 | 179.7° | 180.0° |
| C1 | N1 | C13 | H15 | 179.9° | 180.0° |
| N1 | C1 | C | H1 | 0.0° | 89.9° |
| N1 | C1 | C | H | 120.0° | 150.0° |
| N1 | C1 | C | H2 | 120.0° | 30.1° |
| N1 | C1 | C2 | H3 | 178.6° | 180.0° |
| H6 | C5 | C6 | H7 | 174.2° | 180.0° |
| H6 | C5 | C6 | H8 | 55.2° | 60.0° |
| H5 | C5 | C6 | H7 | 67.2° | 60.0° |
| H5 | C5 | C6 | H8 | 173.8° | 180.0° |
| H7 | C6 | N | H9 | 167.2° | 120.0° |
| H8 | C6 | N | H9 | 48.2° | 120.0° |
| H10 | C8 | C9 | H11 | 0.3° | 0.0° |
| H12 | C10 | C11 | H13 | 1.1° | 0.0° |
| H12 | C10 | C9 | H11 | 0.3° | 0.0° |
| H1 | C | H | H2 | 120.0° | 119.9° |
| H13 | C11 | C12 | H14 | 1.3° | 0.0° |
| H3 | C2 | C3 | H4 | 1.1° | 0.0° |
