A1BDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.34Å | 1.38Å | Aromatic |
| C09 | C05 | sing | 1.46Å | 1.41Å | Aromatic |
| C08 | N07 | sing | 1.37Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.37Å | 1.38Å | Aromatic |
| C06 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N07 | H8 | sing | 0.97Å | 1.00Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C05 | 108.0° | 107.0° |
| C09 | C08 | N07 | 107.7° | 109.9° |
| C09 | C08 | H4 | 126.1° | 125.1° |
| C08 | C09 | H5 | 126.0° | 126.5° |
| C09 | C05 | C04 | 134.5° | 134.0° |
| C09 | C05 | C06 | 105.6° | 106.0° |
| C05 | C09 | H5 | 126.0° | 126.5° |
| C08 | N07 | C06 | 110.0° | 109.9° |
| N07 | C08 | H4 | 126.1° | 125.0° |
| C08 | N07 | H8 | 125.0° | 125.0° |
| C04 | C05 | C06 | 119.9° | 119.9° |
| C05 | C04 | C03 | 120.2° | 119.7° |
| C05 | C04 | H3 | 119.9° | 120.1° |
| C05 | C06 | N07 | 108.7° | 107.1° |
| C05 | C06 | C10 | 119.7° | 119.4° |
| N07 | C06 | C10 | 131.6° | 133.5° |
| C06 | N07 | H8 | 125.0° | 125.1° |
| C04 | C03 | C02 | 119.8° | 119.7° |
| C04 | C03 | C11 | 120.3° | 120.5° |
| C03 | C04 | H3 | 119.9° | 120.1° |
| C06 | C10 | C11 | 120.4° | 119.8° |
| C06 | C10 | H6 | 119.8° | 120.2° |
| C02 | C03 | C11 | 119.9° | 119.8° |
| C03 | C02 | O01 | 110.2° | 109.5° |
| C03 | C02 | H1 | 109.3° | 109.5° |
| C03 | C02 | H2 | 109.3° | 109.4° |
| C03 | C11 | C10 | 119.5° | 120.6° |
| C03 | C11 | H7 | 120.3° | 119.6° |
| C11 | C10 | H6 | 119.8° | 120.0° |
| C10 | C11 | H7 | 120.2° | 119.7° |
| O01 | C02 | H1 | 109.3° | 109.4° |
| O01 | C02 | H2 | 109.3° | 109.5° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| H1 | C02 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C05 | H5 | 180.0° | 179.9° |
| C09 | C08 | N07 | H4 | 180.0° | 180.0° |
| C08 | C09 | C05 | C04 | 180.0° | 180.0° |
| C08 | C09 | C05 | C06 | 0.2° | 0.0° |
| C09 | C08 | N07 | C06 | 0.1° | 0.0° |
| C09 | C08 | N07 | H8 | 179.9° | 180.0° |
| C05 | C09 | C08 | N07 | 0.0° | 0.0° |
| C09 | C05 | C04 | C06 | 179.8° | 180.0° |
| C09 | C05 | C06 | N07 | 0.2° | 0.0° |
| C09 | C05 | C04 | C03 | 179.4° | 180.0° |
| C09 | C05 | C06 | C10 | 179.9° | 180.0° |
| C09 | C05 | C04 | H3 | 0.6° | 0.1° |
| C05 | C09 | C08 | H4 | 180.0° | 179.9° |
| C08 | N07 | C06 | C05 | 0.2° | 0.0° |
| C08 | N07 | C06 | H8 | 180.0° | 179.9° |
| C08 | N07 | C06 | C10 | 179.9° | 180.0° |
| N07 | C08 | C09 | H5 | 179.9° | 179.9° |
| C04 | C05 | C06 | N07 | 179.9° | 180.0° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C04 | C05 | C06 | C10 | 0.0° | 0.0° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C05 | C04 | C03 | C11 | 0.5° | 0.3° |
| C04 | C05 | C09 | H5 | 0.0° | 0.1° |
| C05 | C06 | N07 | C10 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.1° |
| C05 | C06 | C10 | C11 | 0.4° | 0.3° |
| C06 | C05 | C04 | H3 | 179.6° | 180.0° |
| C06 | C05 | C09 | H5 | 179.8° | 179.9° |
| C05 | C06 | C10 | H6 | 179.5° | 180.0° |
| C05 | C06 | N07 | H8 | 179.8° | 179.9° |
| N07 | C06 | C10 | C11 | 179.8° | 179.8° |
| C06 | N07 | C08 | H4 | 179.9° | 179.9° |
| N07 | C06 | C10 | H6 | 0.3° | 0.0° |
| C04 | C03 | C02 | C11 | 179.9° | 179.7° |
| C04 | C03 | C11 | C10 | 0.1° | 0.6° |
| C04 | C03 | C02 | O01 | 171.8° | 89.7° |
| C04 | C03 | C02 | H1 | 68.1° | 30.3° |
| C04 | C03 | C02 | H2 | 51.7° | 150.3° |
| C04 | C03 | C11 | H7 | 179.9° | 179.7° |
| C06 | C10 | C11 | C03 | 0.3° | 0.5° |
| C06 | C10 | C11 | H6 | 180.0° | 179.7° |
| C06 | C10 | C11 | H7 | 179.7° | 179.7° |
| C10 | C06 | N07 | H8 | 0.1° | 0.0° |
| C02 | C03 | C11 | C10 | 180.0° | 179.8° |
| C03 | C02 | O01 | H1 | 120.1° | 120.0° |
| C03 | C02 | O01 | H2 | 120.1° | 120.0° |
| C03 | C02 | H1 | H2 | 119.6° | 120.0° |
| C02 | C03 | C04 | H3 | 0.4° | 0.1° |
| C02 | C03 | C11 | H7 | 0.0° | 0.0° |
| C03 | C02 | O01 | H9 | 180.0° | 179.9° |
| C03 | C11 | C10 | H7 | 180.0° | 179.8° |
| C11 | C03 | C02 | O01 | 8.3° | 90.0° |
| C11 | C03 | C02 | H1 | 111.8° | 150.0° |
| C11 | C03 | C02 | H2 | 128.4° | 30.0° |
| C11 | C03 | C04 | H3 | 179.5° | 179.8° |
| C03 | C11 | C10 | H6 | 179.6° | 179.7° |
| O01 | C02 | H1 | H2 | 119.7° | 120.0° |
| H1 | C02 | O01 | H9 | 59.9° | 60.0° |
| H2 | C02 | O01 | H9 | 59.9° | 60.0° |
| H4 | C08 | C09 | H5 | 0.0° | 0.0° |
| H4 | C08 | N07 | H8 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.4° | 0.0° |
