RBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | sing | 1.36Å | 1.37Å | |
| C | N | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.53Å | |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C4 | 120.4° | 120.1° |
| O | C5 | C6 | 119.7° | 120.0° |
| C5 | O | H4 | 109.5° | 114.0° |
| C | N | C1 | 112.3° | 111.0° |
| C | N | H8 | 108.8° | 111.0° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | H1 | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C5 | C6 | H2 | 120.2° | 120.1° |
| C3 | C2 | C7 | 118.7° | 120.1° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| N | C1 | C2 | 109.1° | 109.5° |
| N | C1 | H6 | 109.5° | 109.5° |
| N | C1 | H7 | 109.6° | 109.5° |
| C1 | N | H8 | 108.8° | 111.0° |
| C7 | C2 | C1 | 120.5° | 119.9° |
| C2 | C7 | H3 | 119.4° | 120.0° |
| C2 | C1 | H6 | 109.6° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C4 | C6 | 177.9° | 180.0° |
| O | C5 | C4 | C3 | 175.1° | 180.0° |
| O | C5 | C6 | C7 | 175.8° | 179.9° |
| O | C5 | C4 | H1 | 4.9° | 0.3° |
| O | C5 | C6 | H2 | 4.2° | 0.0° |
| C | N | C1 | H8 | 120.4° | 123.9° |
| C | N | C1 | C2 | 70.6° | 180.0° |
| C | N | C1 | H6 | 169.4° | 60.0° |
| C | N | C1 | H7 | 49.3° | 60.0° |
| N | C | H10 | H11 | 120.0° | 119.9° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 2.5° | 0.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.0° |
| C4 | C5 | C6 | H2 | 177.9° | 180.0° |
| C4 | C5 | O | H4 | 180.0° | 90.0° |
| C5 | C4 | C3 | H5 | 177.5° | 180.0° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.4° | 0.0° |
| C4 | C3 | C2 | C1 | 174.2° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.1° | 0.1° |
| C6 | C5 | C4 | H1 | 177.2° | 179.7° |
| C5 | C6 | C7 | H3 | 178.9° | 180.0° |
| C6 | C5 | O | H4 | 2.1° | 90.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.1° |
| C3 | C2 | C1 | N | 99.2° | 90.0° |
| C3 | C2 | C7 | C1 | 175.5° | 180.0° |
| C2 | C3 | C4 | H1 | 177.6° | 179.7° |
| C3 | C2 | C7 | H3 | 179.3° | 180.0° |
| C3 | C2 | C1 | H6 | 140.8° | 150.0° |
| C3 | C2 | C1 | H7 | 20.7° | 30.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 174.9° | 180.0° |
| N | C1 | C2 | C7 | 85.3° | 90.0° |
| N | C1 | C2 | H6 | 119.9° | 120.0° |
| N | C1 | C2 | H7 | 119.9° | 120.0° |
| N | C1 | H6 | H7 | 120.2° | 120.0° |
| C1 | N | C | H10 | 180.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C2 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C2 | C3 | H5 | 178.6° | 180.0° |
| C7 | C2 | C1 | H6 | 34.6° | 30.0° |
| C7 | C2 | C1 | H7 | 154.7° | 150.0° |
| C1 | C2 | C7 | H3 | 5.1° | 0.0° |
| C1 | C2 | C3 | H5 | 5.8° | 0.0° |
| C2 | C1 | H6 | H7 | 120.2° | 120.0° |
| C2 | C1 | N | H8 | 49.8° | 56.0° |
| H1 | C4 | C3 | H5 | 2.5° | 0.3° |
| H2 | C6 | C7 | H3 | 1.1° | 0.1° |
| H6 | C1 | N | H8 | 70.1° | 63.9° |
| H7 | C1 | N | H8 | 169.7° | 176.1° |
| H8 | N | C | H10 | 59.6° | 64.0° |
| H8 | N | C | H11 | 60.4° | 176.1° |
| H8 | N | C | H12 | 179.6° | 56.0° |
| H10 | C | H11 | H12 | 120.0° | 120.1° |
