A1MBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.53Å | |
| C06 | C05 | doub | 1.35Å | 1.31Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C07 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| O04 | C03 | doub | 1.22Å | 1.18Å | |
| O02 | C03 | sing | 1.35Å | 1.40Å | |
| C03 | C05 | sing | 1.46Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 120.0° | 119.8° |
| C08 | C09 | C10 | 119.9° | 120.2° |
| C09 | C08 | H7 | 120.0° | 120.2° |
| C08 | C09 | H8 | 120.0° | 119.9° |
| C08 | C07 | C06 | 120.2° | 120.2° |
| C08 | C07 | C12 | 120.0° | 119.7° |
| C07 | C08 | H7 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.1° | 120.4° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C10 | C09 | H8 | 120.1° | 119.9° |
| C07 | C06 | C05 | 119.2° | 120.0° |
| C06 | C07 | C12 | 119.7° | 120.2° |
| C07 | C06 | H6 | 120.4° | 120.0° |
| C06 | C05 | C03 | 120.3° | 120.0° |
| C06 | C05 | H5 | 119.9° | 120.0° |
| C05 | C06 | H6 | 120.4° | 120.0° |
| C01 | O02 | C03 | 114.2° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| C07 | C12 | C11 | 120.0° | 119.9° |
| C07 | C12 | H10 | 120.0° | 120.1° |
| O04 | C03 | O02 | 120.2° | 120.0° |
| O04 | C03 | C05 | 119.7° | 120.0° |
| O02 | C03 | C05 | 120.0° | 120.0° |
| C03 | C05 | H5 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H1 | 119.9° | 119.8° |
| C10 | C11 | H9 | 120.0° | 119.9° |
| C12 | C11 | H9 | 120.0° | 120.0° |
| C11 | C12 | H10 | 120.0° | 120.0° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | H7 | 180.0° | 179.5° |
| C08 | C09 | C10 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.9° | 179.7° |
| C09 | C08 | C07 | C12 | 0.3° | 0.8° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | C12 | 179.6° | 179.5° |
| C08 | C07 | C06 | C05 | 113.4° | 0.5° |
| C08 | C07 | C12 | C11 | 0.3° | 0.6° |
| C08 | C07 | C06 | H6 | 66.6° | 179.5° |
| C07 | C08 | C09 | H8 | 179.9° | 179.5° |
| C08 | C07 | C12 | H10 | 179.7° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C09 | C08 | H7 | 179.9° | 180.0° |
| C09 | C10 | C11 | H9 | 179.9° | 179.7° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C03 | 179.9° | 180.0° |
| C06 | C07 | C12 | C11 | 179.9° | 179.9° |
| C07 | C06 | C05 | H5 | 0.1° | 0.0° |
| C06 | C07 | C08 | H7 | 0.1° | 0.2° |
| C06 | C07 | C12 | H10 | 0.1° | 0.6° |
| C05 | C06 | C07 | C12 | 66.2° | 180.0° |
| C06 | C05 | C03 | O04 | 35.2° | 0.1° |
| C06 | C05 | C03 | O02 | 144.9° | 180.0° |
| C06 | C05 | C03 | H5 | 180.0° | 179.9° |
| C01 | O02 | C03 | O04 | 10.8° | 0.0° |
| C01 | O02 | C03 | C05 | 169.3° | 179.9° |
| O02 | C01 | H2 | H3 | 120.0° | 120.1° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C07 | C12 | C11 | C10 | 0.1° | 0.0° |
| C07 | C12 | C11 | H10 | 180.0° | 179.4° |
| C12 | C07 | C06 | H6 | 113.8° | 0.0° |
| C12 | C07 | C08 | H7 | 179.7° | 179.7° |
| C07 | C12 | C11 | H9 | 179.9° | 180.0° |
| O04 | C03 | O02 | C05 | 179.9° | 179.9° |
| O04 | C03 | C05 | H5 | 144.8° | 180.0° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 180.0° |
| O02 | C03 | C05 | H5 | 35.1° | 0.1° |
| C03 | C05 | C06 | H6 | 0.1° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C11 | C10 | C09 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 179.9° | 179.4° |
| C12 | C11 | C10 | H1 | 179.9° | 179.9° |
| H1 | C10 | C09 | H8 | 0.1° | 0.3° |
| H1 | C10 | C11 | H9 | 0.1° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H5 | C05 | C06 | H6 | 179.9° | NaN° |
| H7 | C08 | C09 | H8 | 0.1° | 0.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.6° |
