A1AB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.48Å | 1.39Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.45Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C11 | C10 | C09 | 120.1° | 120.1° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C10 | C09 | C08 | 120.1° | 119.9° |
| C09 | C10 | H101 | 119.9° | 119.9° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C12 | C13 | C08 | 120.3° | 119.8° |
| C12 | C13 | H131 | 119.8° | 120.1° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C09 | C08 | C13 | 119.5° | 119.7° |
| C09 | C08 | C06 | 121.4° | 120.1° |
| C08 | C09 | H091 | 119.9° | 120.1° |
| C13 | C08 | C06 | 119.1° | 120.1° |
| C08 | C13 | H131 | 119.9° | 120.1° |
| C08 | C06 | C07 | 120.8° | 119.7° |
| C08 | C06 | N05 | 118.3° | 119.7° |
| C07 | C06 | N05 | 120.9° | 120.7° |
| C06 | C07 | C02 | 118.4° | 118.9° |
| C06 | C07 | H071 | 120.8° | 120.5° |
| C06 | N05 | C04 | 121.5° | 121.8° |
| C07 | C02 | C03 | 119.6° | 118.4° |
| C07 | C02 | N01 | 120.3° | 120.8° |
| C02 | C07 | H071 | 120.8° | 120.5° |
| N05 | C04 | C03 | 121.3° | 121.0° |
| N05 | C04 | H041 | 119.3° | 119.5° |
| C04 | C03 | C02 | 118.3° | 119.2° |
| C04 | C03 | H031 | 120.9° | 120.4° |
| C03 | C04 | H041 | 119.4° | 119.5° |
| C03 | C02 | N01 | 120.1° | 120.8° |
| C02 | C03 | H031 | 120.8° | 120.3° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| H012 | N01 | H011 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.2° |
| C11 | C10 | C09 | H091 | 179.8° | 179.7° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.1° | 0.2° |
| C12 | C11 | C10 | H101 | 180.0° | 179.7° |
| C11 | C12 | C13 | H131 | 179.9° | 179.8° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.3° | 0.5° |
| C10 | C09 | C08 | C06 | 179.9° | 179.5° |
| C09 | C10 | C11 | H111 | 180.0° | 179.9° |
| C12 | C13 | C08 | C09 | 0.2° | 0.5° |
| C12 | C13 | C08 | H131 | 180.0° | 179.5° |
| C12 | C13 | C08 | C06 | 179.9° | 179.5° |
| C13 | C12 | C11 | H111 | 180.0° | 179.9° |
| C09 | C08 | C13 | C06 | 179.7° | 180.0° |
| C09 | C08 | C06 | C07 | 10.3° | 0.0° |
| C09 | C08 | C06 | N05 | 169.7° | 179.4° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C08 | C13 | H131 | 179.8° | 180.0° |
| C13 | C08 | C06 | C07 | 170.1° | 180.0° |
| C13 | C08 | C06 | N05 | 10.0° | 0.6° |
| C13 | C08 | C09 | H091 | 179.7° | 179.5° |
| C08 | C13 | C12 | H121 | 179.9° | 179.7° |
| C08 | C06 | C07 | N05 | 180.0° | 179.4° |
| C08 | C06 | C07 | C02 | 180.0° | 179.9° |
| C08 | C06 | N05 | C04 | 180.0° | 179.7° |
| C06 | C08 | C13 | H131 | 0.1° | 0.1° |
| C08 | C06 | C07 | H071 | 0.0° | 0.5° |
| C06 | C08 | C09 | H091 | 0.1° | 0.6° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C07 | C06 | N05 | C04 | 0.1° | 0.8° |
| C06 | C07 | C02 | C03 | 0.0° | 0.0° |
| C06 | C07 | C02 | N01 | 180.0° | 179.8° |
| N05 | C06 | C07 | C02 | 0.0° | 0.5° |
| C06 | N05 | C04 | C03 | 0.1° | 0.6° |
| C06 | N05 | C04 | H041 | 180.0° | 179.5° |
| N05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C07 | C02 | C03 | C04 | 0.0° | 0.3° |
| C07 | C02 | C03 | N01 | 180.0° | 179.7° |
| C07 | C02 | C03 | H031 | 180.0° | 179.7° |
| C07 | C02 | N01 | H012 | 180.0° | 179.7° |
| C07 | C02 | N01 | H011 | 60.0° | 0.2° |
| N05 | C04 | C03 | H041 | 180.0° | 179.9° |
| N05 | C04 | C03 | C02 | 0.0° | 0.0° |
| N05 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C03 | C02 | C07 | H071 | 180.0° | 179.5° |
| C03 | C02 | N01 | H012 | 0.0° | 0.1° |
| C03 | C02 | N01 | H011 | 120.0° | 180.0° |
| N01 | C02 | C03 | H031 | 0.0° | 0.0° |
| N01 | C02 | C07 | H071 | 0.0° | 0.3° |
| C02 | N01 | H012 | H011 | 120.0° | 179.9° |
| H101 | C10 | C09 | H091 | 0.2° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.3° |
| H131 | C13 | C12 | H121 | 0.0° | 0.2° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
