RCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N03 | doub | 1.31Å | 1.31Å | Aromatic |
| C08 | N04 | sing | 1.33Å | 1.33Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.34Å | Aromatic |
| N04 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
| N02 | C07 | sing | 1.35Å | 1.31Å | Aromatic |
| C07 | C02 | sing | 1.48Å | 1.53Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| CL1 | C04 | sing | 1.74Å | 1.79Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | N01 | sing | 1.39Å | 1.45Å | |
| C01 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N02 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C08 | N04 | 108.0° | 109.2° |
| C08 | N03 | N02 | 108.0° | 107.0° |
| N03 | C08 | H4 | 126.0° | 125.4° |
| C08 | N04 | C07 | 107.9° | 109.7° |
| N04 | C08 | H4 | 125.9° | 125.4° |
| N03 | N02 | C07 | 107.9° | 106.3° |
| N03 | N02 | H7 | 126.1° | 126.8° |
| N04 | C07 | N02 | 108.2° | 107.8° |
| N04 | C07 | C02 | 124.3° | 126.1° |
| N02 | C07 | C02 | 127.5° | 126.1° |
| C07 | N02 | H7 | 126.0° | 126.9° |
| C07 | C02 | C03 | 117.7° | 120.2° |
| C07 | C02 | C01 | 122.1° | 120.2° |
| C02 | C03 | C04 | 120.2° | 120.0° |
| C03 | C02 | C01 | 120.1° | 119.6° |
| C02 | C03 | H1 | 119.9° | 120.0° |
| C03 | C04 | CL1 | 119.7° | 119.9° |
| C03 | C04 | C05 | 119.8° | 120.2° |
| C04 | C03 | H1 | 119.9° | 120.0° |
| C02 | C01 | N01 | 121.2° | 120.1° |
| C02 | C01 | C06 | 119.6° | 119.7° |
| CL1 | C04 | C05 | 120.5° | 119.9° |
| C04 | C05 | C06 | 120.2° | 120.4° |
| C04 | C05 | H2 | 119.9° | 119.8° |
| N01 | C01 | C06 | 119.1° | 120.1° |
| C01 | N01 | H5 | 109.5° | 119.9° |
| C01 | N01 | H6 | 109.5° | 120.0° |
| C01 | C06 | C05 | 120.0° | 120.1° |
| C01 | C06 | H3 | 120.0° | 120.0° |
| C06 | C05 | H2 | 119.9° | 119.8° |
| C05 | C06 | H3 | 120.0° | 120.0° |
| H5 | N01 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C08 | N04 | H4 | 180.0° | 179.7° |
| N03 | C08 | N04 | C07 | 0.1° | 0.4° |
| C08 | N03 | N02 | C07 | 0.0° | 0.0° |
| C08 | N03 | N02 | H7 | 180.0° | 180.0° |
| N04 | C08 | N03 | N02 | 0.0° | 0.3° |
| C08 | N04 | C07 | N02 | 0.0° | 0.4° |
| C08 | N04 | C07 | C02 | 179.6° | 179.8° |
| N03 | N02 | C07 | N04 | 0.0° | 0.2° |
| N03 | N02 | C07 | H7 | 180.0° | 180.0° |
| N03 | N02 | C07 | C02 | 179.6° | 180.0° |
| N02 | N03 | C08 | H4 | 179.9° | 179.9° |
| N04 | C07 | N02 | C02 | 179.6° | 179.8° |
| N04 | C07 | C02 | C03 | 12.7° | 173.9° |
| N04 | C07 | C02 | C01 | 166.6° | 6.1° |
| C07 | N04 | C08 | H4 | 179.9° | 179.9° |
| N04 | C07 | N02 | H7 | 180.0° | 179.8° |
| N02 | C07 | C02 | C03 | 167.8° | 6.3° |
| N02 | C07 | C02 | C01 | 13.0° | 173.6° |
| C07 | C02 | C03 | C01 | 179.2° | 179.9° |
| C07 | C02 | C03 | C04 | 179.6° | 179.9° |
| C07 | C02 | C01 | N01 | 0.7° | 0.1° |
| C07 | C02 | C01 | C06 | 179.8° | 179.7° |
| C07 | C02 | C03 | H1 | 0.4° | 0.0° |
| C02 | C07 | N02 | H7 | 0.4° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | CL1 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | N01 | 179.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.5° | 0.3° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C03 | C04 | CL1 | C05 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.2° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C02 | C01 | N01 | C06 | 179.5° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.6° |
| C01 | C02 | C03 | H1 | 179.6° | 179.9° |
| C02 | C01 | C06 | H3 | 179.6° | 179.7° |
| C02 | C01 | N01 | H5 | 180.0° | 174.7° |
| C02 | C01 | N01 | H6 | 60.0° | 5.4° |
| CL1 | C04 | C05 | C06 | 179.9° | 179.7° |
| CL1 | C04 | C03 | H1 | 0.1° | 0.1° |
| CL1 | C04 | C05 | H2 | 0.0° | 0.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C04 | C05 | C06 | H2 | 180.0° | 179.7° |
| C05 | C04 | C03 | H1 | 179.9° | 179.9° |
| C04 | C05 | C06 | H3 | 179.9° | 179.7° |
| N01 | C01 | C06 | C05 | 180.0° | 179.7° |
| N01 | C01 | C06 | H3 | 0.0° | 0.0° |
| C01 | N01 | H5 | H6 | 120.0° | 179.9° |
| C01 | C06 | C05 | H3 | 180.0° | 179.7° |
| C01 | C06 | C05 | H2 | 179.9° | 179.7° |
| C06 | C01 | N01 | H5 | 0.4° | 5.7° |
| C06 | C01 | N01 | H6 | 119.6° | 174.3° |
| H2 | C05 | C06 | H3 | 0.1° | 0.0° |
