VFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | N | sing | 1.46Å | 1.48Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N1 | sing | 1.37Å | 1.38Å | |
| C9 | N2 | doub | 1.29Å | 1.34Å | |
| N1 | O1 | sing | 1.42Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 119.4° | 120.0° |
| C | C5 | C4 | 120.6° | 120.0° |
| C | C5 | H7 | 119.7° | 120.0° |
| C5 | C | H13 | 120.3° | 120.0° |
| C | C1 | C2 | 120.5° | 120.0° |
| C | C1 | H6 | 119.8° | 120.0° |
| C1 | C | H13 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C4 | C5 | H7 | 119.7° | 120.0° |
| C5 | C4 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | H6 | 119.7° | 120.0° |
| C1 | C2 | H11 | 120.1° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C4 | C3 | C6 | 119.3° | 120.0° |
| C3 | C4 | H10 | 120.0° | 120.0° |
| C2 | C3 | C6 | 121.0° | 120.0° |
| C3 | C2 | H11 | 120.1° | 120.0° |
| C3 | C6 | N | 113.1° | 109.5° |
| C3 | C6 | H8 | 108.6° | 109.5° |
| C3 | C6 | H9 | 108.6° | 109.4° |
| C6 | N | C7 | 119.5° | 120.0° |
| N | C6 | H8 | 108.6° | 109.5° |
| N | C6 | H9 | 108.6° | 109.5° |
| C6 | N | H12 | 120.2° | 120.0° |
| N | C7 | O | 123.9° | 120.0° |
| N | C7 | C8 | 117.2° | 120.0° |
| C7 | N | H12 | 120.3° | 120.0° |
| O | C7 | C8 | 118.9° | 120.0° |
| C7 | C8 | C9 | 109.3° | 109.5° |
| C7 | C8 | H2 | 109.5° | 109.4° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C8 | C9 | N1 | 121.4° | 120.0° |
| C8 | C9 | N2 | 120.1° | 120.0° |
| C9 | C8 | H2 | 109.5° | 109.4° |
| C9 | C8 | H3 | 109.5° | 109.5° |
| N1 | C9 | N2 | 118.5° | 120.0° |
| C9 | N1 | O1 | 117.6° | 120.0° |
| C9 | N1 | H1 | 121.2° | 120.0° |
| C9 | N2 | H4 | 112.0° | 120.0° |
| O1 | N1 | H1 | 121.2° | 119.9° |
| N1 | O1 | H5 | 109.5° | 114.0° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H13 | 180.0° | 180.0° |
| C | C5 | C4 | H7 | 180.0° | 179.8° |
| C5 | C | C1 | C2 | 0.4° | 0.0° |
| C | C5 | C4 | C3 | 0.8° | 0.2° |
| C5 | C | C1 | H6 | 179.6° | 179.7° |
| C | C5 | C4 | H10 | 179.2° | 179.7° |
| C1 | C | C5 | C4 | 0.0° | 0.0° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C | C5 | H7 | 180.0° | 179.8° |
| C | C1 | C2 | H11 | 180.0° | 179.8° |
| C5 | C4 | C3 | H10 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.2° | 0.5° |
| C5 | C4 | C3 | C6 | 175.7° | 180.0° |
| C4 | C5 | C | H13 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C1 | C2 | C3 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 176.1° | 179.9° |
| C2 | C1 | C | H13 | 179.6° | 180.0° |
| C4 | C3 | C2 | C6 | 176.9° | 179.5° |
| C4 | C3 | C6 | N | 175.1° | 90.0° |
| C3 | C4 | C5 | H7 | 179.2° | 180.0° |
| C4 | C3 | C6 | H8 | 64.3° | 150.0° |
| C4 | C3 | C6 | H9 | 54.5° | 30.1° |
| C4 | C3 | C2 | H11 | 179.1° | 179.5° |
| C2 | C3 | C6 | N | 8.0° | 90.5° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C6 | H8 | 112.6° | 29.5° |
| C2 | C3 | C6 | H9 | 128.5° | 149.4° |
| C2 | C3 | C4 | H10 | 178.7° | 179.4° |
| C3 | C6 | N | H8 | 120.6° | 120.1° |
| C3 | C6 | N | H9 | 120.6° | 120.0° |
| C3 | C6 | N | C7 | 110.8° | 180.0° |
| C3 | C6 | H8 | H9 | 118.3° | 119.9° |
| C6 | C3 | C4 | H10 | 4.3° | 0.1° |
| C6 | C3 | C2 | H11 | 3.9° | 0.0° |
| C3 | C6 | N | H12 | 69.2° | 0.0° |
| C6 | N | C7 | H12 | 180.0° | 180.0° |
| C6 | N | C7 | O | 1.5° | 0.0° |
| C6 | N | C7 | C8 | 179.4° | 180.0° |
| N | C6 | H8 | H9 | 118.3° | 120.0° |
| N | C7 | O | C8 | 179.1° | 180.0° |
| N | C7 | C8 | C9 | 128.2° | 180.0° |
| N | C7 | C8 | H2 | 8.2° | 60.0° |
| N | C7 | C8 | H3 | 111.8° | 60.0° |
| C7 | N | C6 | H8 | 9.8° | 60.0° |
| C7 | N | C6 | H9 | 128.7° | 60.0° |
| O | C7 | C8 | C9 | 52.6° | 0.1° |
| O | C7 | C8 | H2 | 172.6° | 120.0° |
| O | C7 | C8 | H3 | 67.3° | 120.0° |
| O | C7 | N | H12 | 178.5° | 180.0° |
| C7 | C8 | C9 | H2 | 120.0° | 119.9° |
| C7 | C8 | C9 | H3 | 119.9° | 120.0° |
| C7 | C8 | C9 | N1 | 115.8° | 180.0° |
| C7 | C8 | C9 | N2 | 64.5° | 0.0° |
| C7 | C8 | H2 | H3 | 120.0° | 120.0° |
| C8 | C7 | N | H12 | 0.6° | 0.1° |
| C8 | C9 | N1 | N2 | 179.7° | 180.0° |
| C8 | C9 | N1 | O1 | 170.9° | 180.0° |
| C8 | C9 | N1 | H1 | 9.1° | 0.3° |
| C9 | C8 | H2 | H3 | 120.1° | 120.0° |
| C8 | C9 | N2 | H4 | 179.7° | 179.9° |
| C9 | N1 | O1 | H1 | 180.0° | 179.7° |
| N1 | C9 | C8 | H2 | 124.2° | 60.0° |
| N1 | C9 | C8 | H3 | 4.1° | 60.0° |
| N1 | C9 | N2 | H4 | 0.0° | 0.1° |
| C9 | N1 | O1 | H5 | 180.0° | 179.7° |
| N2 | C9 | N1 | O1 | 8.8° | 0.0° |
| N2 | C9 | N1 | H1 | 171.2° | 179.7° |
| N2 | C9 | C8 | H2 | 55.5° | 120.0° |
| N2 | C9 | C8 | H3 | 175.6° | 120.0° |
| H1 | N1 | O1 | H5 | 0.0° | 0.0° |
| H6 | C1 | C2 | H11 | 0.0° | 0.1° |
| H6 | C1 | C | H13 | 0.4° | 0.3° |
| H7 | C5 | C4 | H10 | 0.8° | 0.1° |
| H7 | C5 | C | H13 | 0.0° | 0.2° |
| H8 | C6 | N | H12 | 170.2° | 120.1° |
| H9 | C6 | N | H12 | 51.4° | 120.0° |
