ISO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.40Å | 1.34Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C1' | sing | 1.51Å | 1.55Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1' | C2' | sing | 1.53Å | 1.54Å | |
| C1' | C3' | sing | 1.53Å | 1.51Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C2' | H2'3 | sing | 1.09Å | 1.10Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C3' | H3'3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 120.4° | 120.0° |
| N1 | C1 | C6 | 119.2° | 120.1° |
| C1 | N1 | HN11 | 109.5° | 120.0° |
| C1 | N1 | HN12 | 109.4° | 119.9° |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.6° | 119.9° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.2° |
| C3 | C4 | C1' | 118.2° | 120.0° |
| C5 | C4 | C1' | 122.3° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | C1' | C2' | 107.2° | 109.5° |
| C4 | C1' | C3' | 111.6° | 109.5° |
| C4 | C1' | H1' | 111.1° | 109.5° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C2' | C1' | C3' | 113.6° | 109.5° |
| C2' | C1' | H1' | 109.0° | 109.5° |
| C1' | C2' | H2'1 | 109.5° | 109.5° |
| C1' | C2' | H2'2 | 109.4° | 109.5° |
| C1' | C2' | H2'3 | 109.5° | 109.4° |
| C3' | C1' | H1' | 104.3° | 109.5° |
| C1' | C3' | H3'1 | 109.5° | 109.4° |
| C1' | C3' | H3'2 | 109.4° | 109.5° |
| C1' | C3' | H3'3 | 109.5° | 109.5° |
| H2'1 | C2' | H2'2 | 109.5° | 109.5° |
| H2'1 | C2' | H2'3 | 109.5° | 109.5° |
| H2'2 | C2' | H2'3 | 109.5° | 109.5° |
| H3'1 | C3' | H3'2 | 109.5° | 109.5° |
| H3'1 | C3' | H3'3 | 109.5° | 109.5° |
| H3'2 | C3' | H3'3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 169.0° | 179.7° |
| C1 | N1 | HN11 | HN12 | 120.0° | 179.9° |
| N1 | C1 | C2 | C3 | 167.9° | 180.0° |
| N1 | C1 | C2 | H2 | 12.1° | 0.1° |
| N1 | C1 | C6 | C5 | 168.2° | 179.8° |
| N1 | C1 | C6 | H6 | 11.8° | 0.0° |
| C2 | C1 | N1 | HN11 | 180.0° | 0.1° |
| C2 | C1 | N1 | HN12 | 60.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.5° |
| C2 | C1 | C6 | H6 | 179.0° | 179.7° |
| C6 | C1 | N1 | HN11 | 10.9° | 179.8° |
| C6 | C1 | N1 | HN12 | 130.9° | 0.3° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C6 | C1 | C2 | H2 | 178.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C1' | 177.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| C3 | C4 | C5 | C1' | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C3 | C4 | C1' | C2' | 57.0° | 120.0° |
| C3 | C4 | C1' | C3' | 178.0° | 120.0° |
| C3 | C4 | C1' | H1' | 62.0° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C1' | 2.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C4 | C1' | C2' | 121.1° | 60.0° |
| C5 | C4 | C1' | C3' | 3.9° | 60.0° |
| C5 | C4 | C1' | H1' | 119.9° | 180.0° |
| C1' | C4 | C5 | C6 | 177.6° | 179.7° |
| C1' | C4 | C5 | H5 | 2.4° | 0.0° |
| C4 | C1' | C2' | C3' | 123.8° | 120.0° |
| C4 | C1' | C2' | H1' | 120.4° | 120.0° |
| C4 | C1' | C3' | H1' | 120.1° | 120.0° |
| C4 | C1' | C2' | H2'1 | 180.0° | 60.0° |
| C4 | C1' | C2' | H2'2 | 60.0° | 180.0° |
| C4 | C1' | C2' | H2'3 | 60.0° | 60.0° |
| C4 | C1' | C3' | H3'1 | 180.0° | 180.0° |
| C4 | C1' | C3' | H3'2 | 60.0° | 60.0° |
| C4 | C1' | C3' | H3'3 | 60.0° | 60.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C2' | C1' | C3' | H1' | 118.6° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 120.0° | 120.0° |
| C1' | C2' | H2'1 | H2'3 | 120.0° | 120.0° |
| C1' | C2' | H2'2 | H2'3 | 120.0° | 120.0° |
| C2' | C1' | C3' | H3'1 | 58.7° | 60.0° |
| C2' | C1' | C3' | H3'2 | 178.7° | 60.0° |
| C2' | C1' | C3' | H3'3 | 61.3° | 180.0° |
| C3' | C1' | C2' | H2'1 | 56.2° | 60.0° |
| C3' | C1' | C2' | H2'2 | 63.8° | 60.0° |
| C3' | C1' | C2' | H2'3 | 176.2° | 180.0° |
| C1' | C3' | H3'1 | H3'2 | 120.0° | 120.0° |
| C1' | C3' | H3'1 | H3'3 | 120.0° | 120.0° |
| C1' | C3' | H3'2 | H3'3 | 120.0° | 120.0° |
| H1' | C1' | C2' | H2'1 | 59.6° | 180.0° |
| H1' | C1' | C2' | H2'2 | 179.6° | 60.0° |
| H1' | C1' | C2' | H2'3 | 60.4° | 60.0° |
| H1' | C1' | C3' | H3'1 | 59.9° | 60.0° |
| H1' | C1' | C3' | H3'2 | 60.1° | 180.0° |
| H1' | C1' | C3' | H3'3 | 179.9° | 60.0° |
| H2'1 | C2' | H2'2 | H2'3 | 120.0° | 120.0° |
| H3'1 | C3' | H3'2 | H3'3 | 120.0° | 120.0° |
