RQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.31Å | 1.41Å | |
| C6 | C2 | sing | 1.51Å | 1.56Å | |
| C5 | C4 | sing | 1.51Å | 1.56Å | |
| C3 | C2 | sing | 1.55Å | 1.48Å | |
| C3 | C4 | sing | 1.55Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C4 | N1 | sing | 1.46Å | 1.44Å | |
| O1 | C7 | doub | 1.21Å | 1.20Å | |
| C1 | O2 | doub | 1.21Å | 1.26Å | |
| C1 | O3 | sing | 1.34Å | 1.27Å | |
| N1 | C7 | sing | 1.35Å | 1.42Å | |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | C9 | doub | 1.42Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.45Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.32Å | 1.41Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.31Å | Aromatic |
| C11 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C2 | 108.9° | 111.1° |
| C6 | C5 | C4 | 107.4° | 111.1° |
| C5 | C6 | H6 | 125.6° | 124.5° |
| C6 | C5 | H5 | 126.3° | 124.4° |
| C6 | C2 | C3 | 105.6° | 104.8° |
| C6 | C2 | C1 | 110.9° | 110.3° |
| C2 | C6 | H6 | 125.5° | 124.5° |
| C6 | C2 | H1 | 109.3° | 110.4° |
| C5 | C4 | C3 | 106.3° | 104.8° |
| C5 | C4 | N1 | 109.1° | 110.4° |
| C4 | C5 | H5 | 126.3° | 124.5° |
| C5 | C4 | H2 | 111.5° | 110.4° |
| C2 | C3 | C4 | 107.1° | 101.4° |
| C3 | C2 | C1 | 111.0° | 110.4° |
| C2 | C3 | H3 | 110.1° | 111.0° |
| C2 | C3 | H4 | 110.1° | 111.0° |
| C3 | C2 | H1 | 110.5° | 110.4° |
| C3 | C4 | N1 | 103.5° | 110.4° |
| C3 | C4 | H2 | 112.6° | 110.5° |
| C4 | C3 | H3 | 110.1° | 111.0° |
| C4 | C3 | H4 | 110.1° | 111.0° |
| C2 | C1 | O2 | 119.0° | 120.0° |
| C2 | C1 | O3 | 119.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 110.4° |
| C4 | N1 | C7 | 122.8° | 120.0° |
| C4 | N1 | H7 | 118.6° | 120.0° |
| N1 | C4 | H2 | 113.3° | 110.3° |
| O1 | C7 | N1 | 123.0° | 120.0° |
| O1 | C7 | C8 | 124.2° | 120.0° |
| O2 | C1 | O3 | 121.3° | 120.0° |
| C1 | O3 | H11 | 109.5° | 117.0° |
| N1 | C7 | C8 | 112.7° | 120.0° |
| C7 | N1 | H7 | 118.6° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.5° |
| C7 | C8 | N3 | 118.1° | 120.6° |
| C9 | C8 | N3 | 121.1° | 118.9° |
| C8 | C9 | C10 | 131.4° | 130.7° |
| C8 | C9 | C12 | 114.7° | 117.4° |
| C8 | N3 | C13 | 117.1° | 121.2° |
| C9 | C10 | C11 | 111.1° | 114.9° |
| C10 | C9 | C12 | 113.9° | 111.9° |
| C9 | C10 | H8 | 124.4° | 122.6° |
| C10 | C11 | S1 | 111.6° | 111.5° |
| C10 | C11 | H9 | 124.2° | 124.3° |
| C11 | C10 | H8 | 124.5° | 122.5° |
| C9 | C12 | N2 | 124.8° | 119.1° |
| C9 | C12 | S1 | 112.1° | 109.5° |
| N3 | C13 | N2 | 128.5° | 122.4° |
| N3 | C13 | H10 | 115.7° | 118.8° |
| C11 | S1 | C12 | 91.4° | 92.2° |
| S1 | C11 | H9 | 124.2° | 124.2° |
| C13 | N2 | C12 | 113.7° | 121.0° |
| N2 | C13 | H10 | 115.8° | 118.8° |
| N2 | C12 | S1 | 123.1° | 131.4° |
| H3 | C3 | H4 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C2 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C2 | C3 | 12.1° | 16.5° |
| C6 | C5 | C4 | C3 | 13.9° | 16.4° |
| C5 | C6 | C2 | C1 | 108.2° | 135.3° |
| C6 | C5 | C4 | N1 | 97.2° | 135.2° |
| C6 | C5 | C4 | H2 | 136.9° | 102.5° |
| C5 | C6 | C2 | H1 | 131.0° | 102.4° |
| C2 | C6 | C5 | C4 | 1.1° | 0.1° |
| C6 | C2 | C3 | C1 | 120.2° | 118.8° |
| C6 | C2 | C3 | H1 | 118.1° | 118.9° |
| C6 | C2 | C3 | C4 | 20.6° | 24.6° |
| C6 | C2 | C1 | H1 | 120.7° | 122.4° |
| C6 | C2 | C1 | O2 | 151.5° | 118.6° |
| C6 | C2 | C1 | O3 | 29.9° | 61.5° |
| C2 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | C2 | C3 | H3 | 99.0° | 93.4° |
| C6 | C2 | C3 | H4 | 140.3° | 142.7° |
| C5 | C4 | C3 | C2 | 21.5° | 24.6° |
| C5 | C4 | C3 | N1 | 114.9° | 118.8° |
| C5 | C4 | C3 | H2 | 122.4° | 118.8° |
| C5 | C4 | N1 | H2 | 124.8° | 122.2° |
| C5 | C4 | N1 | C7 | 166.1° | 86.5° |
| C5 | C4 | N1 | H7 | 13.9° | 93.3° |
| C4 | C5 | C6 | H6 | 178.9° | 179.7° |
| C5 | C4 | C3 | H3 | 98.2° | 93.4° |
| C5 | C4 | C3 | H4 | 141.1° | 142.6° |
| C2 | C3 | C4 | H3 | 119.6° | 118.0° |
| C2 | C3 | C4 | H4 | 119.6° | 118.0° |
| C3 | C2 | C1 | H1 | 122.3° | 122.3° |
| C2 | C3 | C4 | N1 | 93.4° | 143.4° |
| C3 | C2 | C1 | O2 | 91.5° | 3.3° |
| C3 | C2 | C1 | O3 | 87.1° | 176.8° |
| C3 | C2 | C6 | H6 | 167.9° | 163.8° |
| C2 | C3 | C4 | H2 | 143.8° | 94.2° |
| C2 | C3 | H3 | H4 | 121.1° | 124.0° |
| C4 | C3 | C2 | C1 | 99.6° | 143.4° |
| C3 | C4 | N1 | H2 | 122.3° | 122.4° |
| C3 | C4 | N1 | C7 | 81.0° | 158.2° |
| C3 | C4 | N1 | H7 | 99.0° | 22.0° |
| C3 | C4 | C5 | H5 | 166.1° | 163.5° |
| C4 | C3 | H3 | H4 | 121.1° | 124.0° |
| C4 | C3 | C2 | H1 | 138.7° | 94.2° |
| C2 | C1 | O2 | O3 | 178.6° | 179.9° |
| C2 | C1 | O3 | H11 | 178.6° | 180.0° |
| C1 | C2 | C6 | H6 | 71.8° | 45.0° |
| C1 | C2 | C3 | H3 | 140.8° | 25.4° |
| C1 | C2 | C3 | H4 | 20.1° | 98.6° |
| C4 | N1 | C7 | O1 | 3.2° | 0.2° |
| C4 | N1 | C7 | H7 | 180.0° | 179.8° |
| C4 | N1 | C7 | C8 | 173.3° | 179.7° |
| N1 | C4 | C5 | H5 | 82.8° | 44.7° |
| N1 | C4 | C3 | H3 | 146.9° | 25.4° |
| N1 | C4 | C3 | H4 | 26.2° | 98.6° |
| O1 | C7 | N1 | C8 | 176.5° | 179.9° |
| O1 | C7 | C8 | C9 | 5.4° | 0.1° |
| O1 | C7 | C8 | N3 | 179.7° | 179.9° |
| O1 | C7 | N1 | H7 | 176.8° | 180.0° |
| O2 | C1 | O3 | H11 | 0.0° | 0.1° |
| O2 | C1 | C2 | H1 | 30.8° | 119.1° |
| O3 | C1 | C2 | H1 | 150.6° | 60.9° |
| N1 | C7 | C8 | C9 | 171.1° | 180.0° |
| N1 | C7 | C8 | N3 | 3.8° | 0.0° |
| C7 | N1 | C4 | H2 | 41.3° | 35.8° |
| C7 | C8 | C9 | N3 | 174.7° | 180.0° |
| C7 | C8 | C9 | C10 | 4.6° | 0.0° |
| C7 | C8 | C9 | C12 | 177.5° | 180.0° |
| C7 | C8 | N3 | C13 | 177.6° | 180.0° |
| C8 | C7 | N1 | H7 | 6.7° | 0.1° |
| C8 | C9 | C10 | C12 | 177.9° | 180.0° |
| C8 | C9 | C10 | C11 | 178.5° | 180.0° |
| C9 | C8 | N3 | C13 | 2.8° | 0.0° |
| C8 | C9 | C12 | N2 | 1.4° | 0.0° |
| C8 | C9 | C12 | S1 | 178.6° | 180.0° |
| C8 | C9 | C10 | H8 | 1.5° | 0.0° |
| N3 | C8 | C9 | C10 | 179.3° | 180.0° |
| N3 | C8 | C9 | C12 | 2.8° | 0.0° |
| C8 | N3 | C13 | N2 | 1.4° | 0.0° |
| C8 | N3 | C13 | H10 | 178.6° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | S1 | 0.6° | 0.0° |
| C10 | C9 | C12 | N2 | 179.7° | 180.0° |
| C10 | C9 | C12 | S1 | 0.3° | 0.0° |
| C9 | C10 | C11 | H9 | 179.4° | 180.0° |
| C11 | C10 | C9 | C12 | 0.6° | 0.0° |
| C10 | C11 | S1 | H9 | 180.0° | 180.0° |
| C10 | C11 | S1 | C12 | 0.4° | 0.0° |
| C9 | C12 | S1 | C11 | 0.0° | 0.0° |
| C9 | C12 | N2 | C13 | 0.1° | 0.0° |
| C9 | C12 | N2 | S1 | 179.9° | 180.0° |
| C12 | C9 | C10 | H8 | 179.4° | 180.0° |
| N3 | C13 | N2 | H10 | 180.0° | 180.0° |
| N3 | C13 | N2 | C12 | 0.0° | 0.0° |
| C11 | S1 | C12 | N2 | 179.9° | 180.0° |
| S1 | C11 | C10 | H8 | 179.4° | 180.0° |
| C13 | N2 | C12 | S1 | 179.9° | 180.0° |
| C12 | N2 | C13 | H10 | 180.0° | 180.0° |
| C12 | S1 | C11 | H9 | 179.7° | 180.0° |
| H7 | N1 | C4 | H2 | 138.7° | 144.4° |
| H9 | C11 | C10 | H8 | 0.6° | 0.0° |
| H6 | C6 | C5 | H5 | 1.1° | 0.4° |
| H6 | C6 | C2 | H1 | 49.0° | 77.3° |
| H5 | C5 | C4 | H2 | 43.0° | 77.6° |
| H2 | C4 | C3 | H3 | 24.2° | 147.8° |
| H2 | C4 | C3 | H4 | 96.5° | 23.8° |
| H3 | C3 | C2 | H1 | 19.1° | 147.8° |
| H4 | C3 | C2 | H1 | 101.6° | 23.8° |
