RVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C04 | sing | 1.51Å | 1.52Å | |
| N05 | C04 | doub | 1.32Å | 1.29Å | Aromatic |
| N05 | C06 | sing | 1.32Å | 1.48Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.31Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.29Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.49Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C04 | N05 | 119.2° | 119.6° |
| C08 | C04 | C03 | 120.4° | 119.6° |
| C04 | C08 | H082 | 109.5° | 109.4° |
| C04 | C08 | H081 | 109.5° | 109.4° |
| C04 | C08 | H083 | 109.5° | 109.5° |
| C04 | N05 | C06 | 119.9° | 121.7° |
| N05 | C04 | C03 | 120.3° | 120.8° |
| N05 | C06 | C07 | 120.3° | 120.8° |
| N05 | C06 | H061 | 119.8° | 119.6° |
| C04 | C03 | C02 | 119.4° | 119.2° |
| C04 | C03 | H031 | 120.3° | 120.4° |
| C06 | C07 | C02 | 119.8° | 119.2° |
| C07 | C06 | H061 | 119.9° | 119.6° |
| C06 | C07 | H071 | 120.1° | 120.4° |
| C03 | C02 | C07 | 120.3° | 118.4° |
| C03 | C02 | C01 | 120.8° | 120.8° |
| C02 | C03 | H031 | 120.3° | 120.4° |
| C07 | C02 | C01 | 119.0° | 120.8° |
| C02 | C07 | H071 | 120.1° | 120.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H081 | C08 | H083 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C04 | N05 | C03 | 179.8° | 180.0° |
| C08 | C04 | N05 | C06 | 179.3° | 179.7° |
| C08 | C04 | C03 | C02 | 179.8° | 180.0° |
| C08 | C04 | C03 | H031 | 0.2° | 0.1° |
| C04 | C08 | H082 | H081 | 120.0° | 119.9° |
| C04 | C08 | H082 | H083 | 120.0° | 120.0° |
| C04 | C08 | H081 | H083 | 120.0° | 120.0° |
| C04 | N05 | C06 | C07 | 1.0° | 0.3° |
| N05 | C04 | C03 | C02 | 0.4° | 0.0° |
| N05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C04 | N05 | C06 | H061 | 179.0° | 179.7° |
| N05 | C04 | C08 | H082 | 0.0° | 90.0° |
| N05 | C04 | C08 | H081 | 120.0° | 30.0° |
| N05 | C04 | C08 | H083 | 120.0° | 150.0° |
| C06 | N05 | C04 | C03 | 0.9° | 0.3° |
| N05 | C06 | C07 | H061 | 180.0° | 180.0° |
| N05 | C06 | C07 | C02 | 0.5° | 0.0° |
| N05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.0° | 0.2° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C04 | C08 | H082 | 179.8° | 90.0° |
| C03 | C04 | C08 | H081 | 60.2° | 150.1° |
| C03 | C04 | C08 | H083 | 59.8° | 30.0° |
| C06 | C07 | C02 | C03 | 0.0° | 0.2° |
| C06 | C07 | C02 | H071 | 180.0° | 180.0° |
| C06 | C07 | C02 | C01 | 179.8° | 180.0° |
| C03 | C02 | C07 | C01 | 179.9° | 179.8° |
| C03 | C02 | C01 | H013 | 89.9° | 90.0° |
| C03 | C02 | C01 | H011 | 150.1° | 150.0° |
| C03 | C02 | C01 | H012 | 30.1° | 30.0° |
| C03 | C02 | C07 | H071 | 179.9° | 179.8° |
| C07 | C02 | C01 | H013 | 89.9° | 90.3° |
| C07 | C02 | C01 | H011 | 30.1° | 29.7° |
| C07 | C02 | C01 | H012 | 150.1° | 149.8° |
| C07 | C02 | C03 | H031 | 180.0° | 179.8° |
| C02 | C07 | C06 | H061 | 179.5° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C01 | C02 | C07 | H071 | 0.2° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.5° | 0.0° |
| H082 | C08 | H081 | H083 | 120.0° | 120.1° |
