GQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C9 | N1 | sing | 1.47Å | 1.49Å | |
| C9 | C5 | sing | 1.51Å | 1.43Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 110.5° | 102.4° |
| C8 | C9 | N1 | 110.4° | 110.3° |
| C8 | C9 | C5 | 104.7° | 105.2° |
| C8 | C9 | H4 | 111.1° | 110.4° |
| C9 | C8 | H7 | 109.2° | 110.8° |
| C9 | C8 | H8 | 109.2° | 110.8° |
| C8 | C7 | C4 | 98.1° | 105.2° |
| C7 | C8 | H7 | 109.2° | 110.9° |
| C7 | C8 | H8 | 109.2° | 110.8° |
| C8 | C7 | H9 | 112.2° | 110.3° |
| C8 | C7 | H10 | 112.2° | 110.3° |
| N1 | C9 | C5 | 106.6° | 110.3° |
| C9 | N1 | H1 | 109.5° | 111.0° |
| C9 | N1 | H2 | 109.5° | 111.0° |
| N1 | C9 | H4 | 111.4° | 110.2° |
| C9 | C5 | C4 | 110.0° | 109.8° |
| C9 | C5 | C6 | 125.1° | 130.4° |
| C5 | C9 | H4 | 112.4° | 110.4° |
| C7 | C4 | C5 | 114.7° | 109.7° |
| C7 | C4 | C3 | 126.4° | 130.4° |
| C4 | C7 | H9 | 112.2° | 110.3° |
| C4 | C7 | H10 | 112.2° | 110.3° |
| C4 | C5 | C6 | 124.9° | 119.9° |
| C5 | C4 | C3 | 118.9° | 119.9° |
| C5 | C6 | C1 | 115.7° | 120.2° |
| C5 | C6 | H5 | 122.2° | 119.9° |
| C4 | C3 | C2 | 117.4° | 120.2° |
| C4 | C3 | H11 | 121.3° | 119.9° |
| C6 | C1 | C2 | 119.3° | 119.9° |
| C1 | C6 | H5 | 122.1° | 119.9° |
| C6 | C1 | H6 | 120.4° | 120.1° |
| C3 | C2 | C1 | 123.8° | 119.9° |
| C2 | C3 | H11 | 121.3° | 119.9° |
| C3 | C2 | H12 | 118.1° | 120.0° |
| C2 | C1 | H6 | 120.4° | 120.0° |
| C1 | C2 | H12 | 118.1° | 120.0° |
| H1 | N1 | H2 | 109.4° | 111.1° |
| H7 | C8 | H8 | 109.5° | 110.9° |
| H9 | C7 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H7 | 120.2° | 118.2° |
| C9 | C8 | C7 | H8 | 120.1° | 118.2° |
| C8 | C9 | N1 | C5 | 113.2° | 115.7° |
| C8 | C9 | N1 | H4 | 123.9° | 122.1° |
| C8 | C9 | C5 | H4 | 120.7° | 119.0° |
| C9 | C8 | C7 | C4 | 12.5° | 26.4° |
| C8 | C9 | C5 | C4 | 10.1° | 17.2° |
| C8 | C9 | C5 | C6 | 170.2° | 162.9° |
| C8 | C9 | N1 | H1 | 180.0° | 177.2° |
| C8 | C9 | N1 | H2 | 60.0° | 53.3° |
| C9 | C8 | H7 | H8 | 119.5° | 123.4° |
| C9 | C8 | C7 | H9 | 130.6° | 92.6° |
| C9 | C8 | C7 | H10 | 105.6° | 145.3° |
| C7 | C8 | C9 | N1 | 99.8° | 145.3° |
| C7 | C8 | C9 | C5 | 14.6° | 26.4° |
| C8 | C7 | C4 | H9 | 118.1° | 119.0° |
| C8 | C7 | C4 | H10 | 118.1° | 119.0° |
| C8 | C7 | C4 | C5 | 6.4° | 17.2° |
| C8 | C7 | C4 | C3 | 170.8° | 162.8° |
| C7 | C8 | C9 | H4 | 136.2° | 92.7° |
| C7 | C8 | H7 | H8 | 119.5° | 123.6° |
| C8 | C7 | H9 | H10 | 125.3° | 122.2° |
| N1 | C9 | C5 | H4 | 122.3° | 122.1° |
| N1 | C9 | C5 | C4 | 106.9° | 136.1° |
| N1 | C9 | C5 | C6 | 72.8° | 44.0° |
| C9 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C9 | C8 | H7 | 140.1° | 96.4° |
| N1 | C9 | C8 | H8 | 20.4° | 27.1° |
| C9 | C5 | C4 | C7 | 2.2° | 0.0° |
| C9 | C5 | C4 | C6 | 179.7° | 180.0° |
| C9 | C5 | C4 | C3 | 179.7° | 180.0° |
| C9 | C5 | C6 | C1 | 178.8° | 179.9° |
| C5 | C9 | N1 | H1 | 66.8° | 61.5° |
| C5 | C9 | N1 | H2 | 53.1° | 62.5° |
| C9 | C5 | C6 | H5 | 1.2° | 0.1° |
| C5 | C9 | C8 | H7 | 105.6° | 144.6° |
| C5 | C9 | C8 | H8 | 134.7° | 91.9° |
| C7 | C4 | C5 | C3 | 177.5° | 180.0° |
| C7 | C4 | C5 | C6 | 178.0° | 180.0° |
| C7 | C4 | C3 | C2 | 178.7° | 179.9° |
| C4 | C7 | C8 | H7 | 107.7° | 144.6° |
| C4 | C7 | C8 | H8 | 132.6° | 91.8° |
| C4 | C7 | H9 | H10 | 125.3° | 122.0° |
| C7 | C4 | C3 | H11 | 1.3° | 0.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.1° |
| C4 | C5 | C9 | H4 | 130.8° | 101.9° |
| C4 | C5 | C6 | H5 | 179.2° | 180.0° |
| C5 | C4 | C7 | H9 | 124.6° | 101.8° |
| C5 | C4 | C7 | H10 | 111.7° | 136.2° |
| C5 | C4 | C3 | H11 | 178.5° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C6 | C5 | C9 | H4 | 49.5° | 78.1° |
| C5 | C6 | C1 | H6 | 178.7° | 179.9° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | C4 | C7 | H9 | 52.7° | 78.2° |
| C3 | C4 | C7 | H10 | 71.1° | 43.8° |
| C4 | C3 | C2 | H12 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H12 | 179.6° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | H6 | 179.6° | 179.9° |
| C2 | C1 | C6 | H5 | 178.7° | 180.0° |
| C1 | C2 | C3 | H11 | 178.9° | 179.9° |
| H1 | N1 | C9 | H4 | 56.2° | 60.6° |
| H2 | N1 | C9 | H4 | 176.1° | 175.4° |
| H4 | C9 | C8 | H7 | 16.0° | 25.6° |
| H4 | C9 | C8 | H8 | 103.7° | 149.1° |
| H5 | C6 | C1 | H6 | 1.3° | 0.0° |
| H6 | C1 | C2 | H12 | 0.4° | 0.0° |
| H7 | C8 | C7 | H9 | 10.4° | 25.6° |
| H7 | C8 | C7 | H10 | 134.2° | 96.5° |
| H8 | C8 | C7 | H9 | 109.3° | 149.2° |
| H8 | C8 | C7 | H10 | 14.5° | 27.1° |
| H11 | C3 | C2 | H12 | 1.1° | 0.1° |
