A1BDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C06 | O07 | sing | 1.37Å | 1.41Å | |
| C10 | O09 | sing | 1.36Å | 1.42Å | |
| O07 | C08 | sing | 1.44Å | 1.40Å | |
| O09 | C08 | sing | 1.44Å | 1.40Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 107.1° | 109.5° |
| O01 | C02 | H1 | 110.1° | 109.4° |
| O01 | C02 | H2 | 110.0° | 109.5° |
| C02 | O01 | H8 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.3° | 119.9° |
| C02 | C03 | C11 | 120.9° | 119.9° |
| C03 | C02 | H1 | 110.1° | 109.5° |
| C03 | C02 | H2 | 110.0° | 109.5° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C04 | C03 | C11 | 119.8° | 120.2° |
| C03 | C04 | H3 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.0° |
| C05 | C04 | H3 | 119.9° | 119.9° |
| C04 | C05 | H4 | 119.9° | 120.0° |
| C03 | C11 | C10 | 119.9° | 120.0° |
| C03 | C11 | H7 | 120.0° | 120.0° |
| C05 | C06 | C10 | 120.0° | 119.8° |
| C05 | C06 | O07 | 131.0° | 131.5° |
| C06 | C05 | H4 | 120.0° | 120.0° |
| C11 | C10 | C06 | 119.9° | 119.9° |
| C11 | C10 | O09 | 132.3° | 131.5° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C10 | C06 | O07 | 108.9° | 108.6° |
| C06 | C10 | O09 | 107.8° | 108.6° |
| C06 | O07 | C08 | 106.9° | 105.5° |
| C10 | O09 | C08 | 107.2° | 105.5° |
| O07 | C08 | O09 | 107.2° | 103.7° |
| O07 | C08 | H5 | 110.0° | 110.6° |
| O07 | C08 | H6 | 110.0° | 110.5° |
| O09 | C08 | H5 | 110.0° | 110.6° |
| O09 | C08 | H6 | 110.0° | 110.7° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H1 | 119.6° | 119.9° |
| O01 | C02 | C03 | H2 | 119.6° | 120.0° |
| O01 | C02 | C03 | C04 | 134.8° | 89.7° |
| O01 | C02 | C03 | C11 | 45.7° | 90.0° |
| O01 | C02 | H1 | H2 | 121.1° | 120.0° |
| C02 | C03 | C04 | C11 | 179.5° | 179.7° |
| C02 | C03 | C04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C11 | C10 | 180.0° | 179.8° |
| C03 | C02 | H1 | H2 | 121.1° | 120.0° |
| C02 | C03 | C04 | H3 | 0.2° | 0.1° |
| C02 | C03 | C11 | H7 | 0.0° | 0.0° |
| C03 | C02 | O01 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C11 | C10 | 0.5° | 0.6° |
| C04 | C03 | C02 | H1 | 15.1° | 30.3° |
| C04 | C03 | C02 | H2 | 105.6° | 150.3° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C04 | C03 | C11 | H7 | 179.5° | 179.6° |
| C05 | C04 | C03 | C11 | 0.3° | 0.3° |
| C04 | C05 | C06 | H4 | 180.0° | 179.9° |
| C04 | C05 | C06 | C10 | 0.1° | 0.0° |
| C04 | C05 | C06 | O07 | 179.9° | 180.0° |
| C03 | C11 | C10 | H7 | 180.0° | 179.8° |
| C03 | C11 | C10 | C06 | 0.4° | 0.5° |
| C03 | C11 | C10 | O09 | 179.6° | 179.7° |
| C11 | C03 | C02 | H1 | 165.4° | 150.1° |
| C11 | C03 | C02 | H2 | 73.9° | 30.0° |
| C11 | C03 | C04 | H3 | 179.7° | 179.7° |
| C05 | C06 | C10 | C11 | 0.1° | 0.2° |
| C05 | C06 | C10 | O07 | 179.8° | 180.0° |
| C05 | C06 | C10 | O09 | 179.9° | 180.0° |
| C05 | C06 | O07 | C08 | 171.4° | 162.7° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C11 | C10 | C06 | O09 | 179.9° | 179.8° |
| C11 | C10 | C06 | O07 | 179.7° | 179.8° |
| C11 | C10 | O09 | C08 | 171.2° | 162.5° |
| C10 | C06 | O07 | C08 | 8.4° | 17.3° |
| C06 | C10 | O09 | C08 | 8.7° | 17.3° |
| C10 | C06 | C05 | H4 | 179.9° | 180.0° |
| C06 | C10 | C11 | H7 | 179.6° | 179.7° |
| O07 | C06 | C10 | O09 | 0.2° | 0.0° |
| C06 | O07 | C08 | O09 | 13.7° | 27.1° |
| O07 | C06 | C05 | H4 | 0.1° | 0.0° |
| C06 | O07 | C08 | H5 | 133.4° | 145.7° |
| C06 | O07 | C08 | H6 | 106.0° | 91.5° |
| C10 | O09 | C08 | O07 | 13.9° | 27.2° |
| C10 | O09 | C08 | H5 | 133.5° | 145.7° |
| C10 | O09 | C08 | H6 | 105.8° | 91.4° |
| O09 | C10 | C11 | H7 | 0.4° | 0.1° |
| O07 | C08 | O09 | H5 | 119.7° | 118.5° |
| O07 | C08 | O09 | H6 | 119.6° | 118.6° |
| O07 | C08 | H5 | H6 | 121.0° | 122.8° |
| O09 | C08 | H5 | H6 | 121.0° | 123.0° |
| H1 | C02 | O01 | H8 | 60.4° | 60.0° |
| H2 | C02 | O01 | H8 | 60.4° | 60.0° |
| H3 | C04 | C05 | H4 | 0.0° | 0.0° |
