A1C1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.35Å | 1.39Å | Aromatic |
| C04 | O03 | sing | 1.35Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| O03 | C02 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C02 | sing | 1.48Å | 1.53Å | |
| N11 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| N12 | N11 | doub | 1.29Å | 1.36Å | Aromatic |
| N13 | N12 | sing | 1.29Å | 1.34Å | Aromatic |
| N14 | N13 | sing | 1.29Å | 1.35Å | Aromatic |
| C01 | C09 | sing | 1.46Å | 1.45Å | Aromatic |
| C04 | C09 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | N14 | doub | 1.32Å | 1.35Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 106.7° | 109.8° |
| C01 | C02 | C10 | 128.8° | 125.1° |
| C02 | C01 | C09 | 106.8° | 106.1° |
| C02 | C01 | H011 | 126.6° | 126.9° |
| O03 | C04 | C05 | 130.4° | 133.3° |
| C04 | O03 | C02 | 113.2° | 110.9° |
| O03 | C04 | C09 | 107.5° | 107.6° |
| C04 | C05 | C06 | 118.9° | 119.9° |
| C05 | C04 | C09 | 122.1° | 119.2° |
| C04 | C05 | H051 | 120.5° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.7° |
| C06 | C05 | H051 | 120.5° | 120.1° |
| C05 | C06 | H061 | 120.0° | 119.7° |
| C06 | C07 | C08 | 120.6° | 120.4° |
| C07 | C06 | H061 | 120.1° | 119.6° |
| C06 | C07 | H071 | 119.7° | 119.8° |
| C07 | C08 | C09 | 119.8° | 119.7° |
| C08 | C07 | H071 | 119.7° | 119.9° |
| C07 | C08 | H081 | 120.1° | 120.1° |
| C08 | C09 | C01 | 135.6° | 134.2° |
| C08 | C09 | C04 | 118.7° | 120.1° |
| C09 | C08 | H081 | 120.1° | 120.1° |
| O03 | C02 | C10 | 124.5° | 125.1° |
| C02 | C10 | N11 | 125.5° | 126.7° |
| C02 | C10 | N14 | 126.8° | 126.7° |
| C10 | N11 | N12 | 107.8° | 107.2° |
| N11 | C10 | N14 | 107.7° | 106.6° |
| N11 | N12 | N13 | 107.9° | 109.0° |
| N12 | N13 | N14 | 108.4° | 109.4° |
| N12 | N13 | H131 | 125.8° | 125.3° |
| N13 | N14 | C10 | 108.2° | 107.8° |
| N14 | N13 | H131 | 125.8° | 125.3° |
| C01 | C09 | C04 | 105.8° | 105.6° |
| C09 | C01 | H011 | 126.6° | 127.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 0.4° | 0.2° |
| C02 | C01 | C09 | C08 | 179.8° | 179.8° |
| C01 | C02 | O03 | C10 | 179.7° | 179.9° |
| C01 | C02 | C10 | N11 | 160.2° | 0.3° |
| C02 | C01 | C09 | H011 | 180.0° | 179.8° |
| C02 | C01 | C09 | C04 | 0.2° | 0.2° |
| C01 | C02 | C10 | N14 | 21.2° | 180.0° |
| O03 | C04 | C05 | C09 | 179.2° | 179.6° |
| O03 | C04 | C05 | C06 | 179.1° | 180.0° |
| O03 | C04 | C09 | C08 | 179.9° | 179.7° |
| C04 | O03 | C02 | C10 | 179.3° | 179.7° |
| O03 | C04 | C09 | C01 | 0.4° | 0.4° |
| O03 | C04 | C05 | H051 | 0.8° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C09 | C08 | 0.5° | 0.0° |
| C05 | C04 | O03 | C02 | 179.9° | 180.0° |
| C05 | C04 | C09 | C01 | 179.8° | 180.0° |
| C04 | C05 | C06 | H061 | 179.4° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 1.1° |
| C06 | C05 | C04 | C09 | 0.1° | 0.5° |
| C05 | C06 | C07 | H071 | 179.3° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 178.9° |
| C06 | C07 | C08 | C09 | 0.0° | 1.5° |
| C07 | C06 | C05 | H051 | 179.3° | 179.9° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 178.5° |
| C07 | C08 | C09 | C01 | 179.9° | 178.9° |
| C07 | C08 | C09 | C04 | 0.5° | 1.0° |
| C08 | C07 | C06 | H061 | 179.4° | 179.0° |
| C08 | C09 | C01 | C04 | 179.6° | 180.0° |
| C08 | C09 | C01 | H011 | 0.2° | 0.0° |
| C09 | C08 | C07 | H071 | 179.9° | 179.6° |
| O03 | C02 | C10 | N11 | 20.2° | 179.7° |
| O03 | C02 | C01 | C09 | 0.1° | 0.0° |
| C02 | O03 | C04 | C09 | 0.6° | 0.4° |
| O03 | C02 | C10 | N14 | 158.4° | 0.1° |
| O03 | C02 | C01 | H011 | 179.9° | 179.8° |
| C02 | C10 | N11 | N14 | 178.8° | 179.7° |
| C02 | C10 | N11 | N12 | 179.1° | 180.0° |
| C02 | C10 | N14 | N13 | 179.0° | 180.0° |
| C10 | C02 | C01 | C09 | 179.6° | 180.0° |
| C10 | C02 | C01 | H011 | 0.4° | 0.3° |
| C10 | N11 | N12 | N13 | 0.3° | 0.2° |
| N11 | C10 | N14 | N13 | 0.2° | 0.3° |
| N11 | N12 | N13 | N14 | 0.2° | 0.0° |
| N12 | N11 | C10 | N14 | 0.3° | 0.3° |
| N11 | N12 | N13 | H131 | 179.8° | 180.0° |
| N12 | N13 | N14 | H131 | 180.0° | 179.9° |
| N12 | N13 | N14 | C10 | 0.0° | 0.1° |
| C01 | C09 | C08 | H081 | 0.1° | 0.5° |
| C04 | C09 | C01 | H011 | 179.8° | 180.0° |
| C09 | C04 | C05 | H051 | 179.9° | 179.6° |
| C04 | C09 | C08 | H081 | 179.5° | 179.5° |
| C10 | N14 | N13 | H131 | 180.0° | 179.8° |
| H051 | C05 | C06 | H061 | 0.6° | 0.0° |
| H061 | C06 | C07 | H071 | 0.7° | 0.1° |
| H071 | C07 | C08 | H081 | 0.1° | 1.1° |






