OTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.52Å | 1.50Å | |
| S | C3 | sing | 1.76Å | 1.75Å | Aromatic |
| S | C | sing | 1.69Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| O3 | N2 | doub | 1.22Å | 1.22Å | |
| C | N1 | sing | 1.39Å | 1.35Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.45Å | 1.45Å | Aromatic |
| C2 | C7 | sing | 1.52Å | 1.51Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | O2 | sing | 1.22Å | 1.22Å | |
| N2 | C13 | sing | 1.48Å | 1.41Å | |
| O1 | C13 | sing | 1.34Å | 1.35Å | Aromatic |
| O1 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N | sing | 1.46Å | 1.46Å | |
| C10 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | N | sing | 1.35Å | 1.35Å | |
| C8 | O | doub | 1.22Å | 1.24Å | |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 110.7° | 108.8° |
| C4 | C5 | C6 | 112.7° | 109.0° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.6° |
| C4 | C5 | H3 | 108.7° | 109.5° |
| C4 | C5 | H4 | 108.7° | 109.5° |
| C4 | C3 | S | 121.1° | 124.7° |
| C4 | C3 | C2 | 125.9° | 124.3° |
| C3 | C4 | H1 | 109.2° | 109.6° |
| C3 | C4 | H2 | 109.2° | 109.6° |
| C3 | S | C | 90.9° | 92.8° |
| S | C3 | C2 | 112.9° | 111.0° |
| S | C | N1 | 125.0° | 128.9° |
| S | C | C1 | 112.6° | 110.9° |
| C5 | C6 | C7 | 112.2° | 109.2° |
| C6 | C5 | H3 | 108.7° | 109.6° |
| C6 | C5 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C3 | C2 | C1 | 112.1° | 112.5° |
| C3 | C2 | C7 | 121.3° | 123.4° |
| O3 | N2 | O2 | 123.6° | 120.1° |
| O3 | N2 | C13 | 118.1° | 120.0° |
| N1 | C | C1 | 122.0° | 120.3° |
| C | N1 | C9 | 120.1° | 116.6° |
| C | N1 | H9 | 106.8° | 121.8° |
| C | C1 | C2 | 111.6° | 112.8° |
| C | C1 | C8 | 119.5° | 119.6° |
| C6 | C7 | C2 | 111.8° | 108.8° |
| C7 | C6 | H5 | 108.8° | 109.5° |
| C7 | C6 | H6 | 108.8° | 109.6° |
| C6 | C7 | H7 | 108.9° | 109.6° |
| C6 | C7 | H8 | 108.9° | 109.6° |
| C1 | C2 | C7 | 126.6° | 124.1° |
| C2 | C1 | C8 | 128.9° | 127.6° |
| C2 | C7 | H7 | 108.9° | 109.6° |
| C2 | C7 | H8 | 108.9° | 109.6° |
| N1 | C9 | C10 | 109.4° | 109.1° |
| N1 | C9 | N | 108.7° | 111.4° |
| C9 | N1 | H9 | 106.8° | 121.6° |
| N1 | C9 | H13 | 107.7° | 109.1° |
| O2 | N2 | C13 | 118.3° | 120.0° |
| N2 | C13 | O1 | 115.6° | 125.8° |
| N2 | C13 | C12 | 131.0° | 125.8° |
| C13 | O1 | C10 | 104.4° | 109.5° |
| O1 | C13 | C12 | 112.9° | 108.4° |
| O1 | C10 | C9 | 114.2° | 125.8° |
| O1 | C10 | C11 | 110.3° | 108.4° |
| C1 | C8 | N | 114.1° | 117.0° |
| C1 | C8 | O | 124.4° | 121.5° |
| C13 | C12 | C11 | 105.2° | 106.8° |
| C13 | C12 | H12 | 127.4° | 126.6° |
| C10 | C9 | N | 116.1° | 109.6° |
| C9 | C10 | C11 | 134.0° | 125.8° |
| C10 | C9 | H13 | 107.1° | 109.1° |
| C9 | N | C8 | 123.7° | 122.6° |
| C9 | N | H10 | 118.2° | 118.7° |
| N | C9 | H13 | 107.6° | 108.6° |
| C10 | C11 | C12 | 107.1° | 106.9° |
| C10 | C11 | H11 | 126.5° | 126.6° |
| N | C8 | O | 121.5° | 121.5° |
| C8 | N | H10 | 118.2° | 118.7° |
| C12 | C11 | H11 | 126.5° | 126.6° |
| C11 | C12 | H12 | 127.4° | 126.6° |
| H1 | C4 | H2 | 109.4° | 109.7° |
| H3 | C5 | H4 | 109.4° | 109.7° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 120.2° | 119.8° |
| C5 | C4 | C3 | H2 | 120.2° | 119.8° |
| C5 | C4 | C3 | S | 167.8° | 163.4° |
| C4 | C5 | C6 | H3 | 120.5° | 119.8° |
| C4 | C5 | C6 | H4 | 120.5° | 119.8° |
| C5 | C4 | C3 | C2 | 16.1° | 16.6° |
| C4 | C5 | C6 | C7 | 58.7° | 70.3° |
| C5 | C4 | H1 | H2 | 119.4° | 120.3° |
| C4 | C5 | H3 | H4 | 118.5° | 120.2° |
| C4 | C5 | C6 | H5 | 179.1° | 49.6° |
| C4 | C5 | C6 | H6 | 61.7° | 169.7° |
| C4 | C3 | S | C2 | 176.7° | 179.9° |
| C4 | C3 | S | C | 175.5° | 180.0° |
| C3 | C4 | C5 | C6 | 41.6° | 50.0° |
| C4 | C3 | C2 | C1 | 175.5° | 180.0° |
| C4 | C3 | C2 | C7 | 5.4° | 0.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.4° |
| C3 | C4 | C5 | H3 | 78.9° | 169.8° |
| C3 | C4 | C5 | H4 | 162.1° | 69.9° |
| C3 | S | C | N1 | 172.0° | 179.8° |
| C3 | S | C | C1 | 1.0° | 0.0° |
| S | C3 | C2 | C1 | 0.9° | 0.0° |
| S | C3 | C2 | C7 | 178.1° | 180.0° |
| S | C3 | C4 | H1 | 72.1° | 76.8° |
| S | C3 | C4 | H2 | 47.5° | 43.6° |
| C | S | C3 | C2 | 1.1° | 0.0° |
| S | C | N1 | C1 | 172.4° | 179.8° |
| S | C | C1 | C2 | 0.7° | 0.0° |
| S | C | N1 | C9 | 165.5° | 153.3° |
| S | C | C1 | C8 | 177.6° | 179.7° |
| S | C | N1 | H9 | 44.0° | 26.6° |
| C5 | C6 | C7 | H5 | 120.4° | 119.9° |
| C5 | C6 | C7 | H6 | 120.4° | 119.9° |
| C5 | C6 | C7 | C2 | 45.7° | 50.7° |
| C6 | C5 | C4 | H1 | 78.6° | 69.9° |
| C6 | C5 | C4 | H2 | 161.8° | 169.8° |
| C6 | C5 | H3 | H4 | 118.5° | 120.3° |
| C5 | C6 | H5 | H6 | 118.7° | 120.1° |
| C5 | C6 | C7 | H7 | 74.7° | 69.0° |
| C5 | C6 | C7 | H8 | 166.0° | 170.6° |
| C3 | C2 | C1 | C | 0.2° | 0.1° |
| C3 | C2 | C7 | C6 | 19.9° | 17.2° |
| C3 | C2 | C1 | C7 | 179.0° | 180.0° |
| C3 | C2 | C1 | C8 | 178.3° | 179.6° |
| C2 | C3 | C4 | H1 | 104.1° | 103.1° |
| C2 | C3 | C4 | H2 | 136.3° | 136.4° |
| C3 | C2 | C7 | H7 | 100.5° | 102.6° |
| C3 | C2 | C7 | H8 | 140.2° | 137.1° |
| O3 | N2 | O2 | C13 | 177.9° | 180.0° |
| O3 | N2 | C13 | O1 | 14.7° | 0.3° |
| O3 | N2 | C13 | C12 | 174.1° | 179.9° |
| N1 | C | C1 | C2 | 172.6° | 179.8° |
| C | N1 | C9 | H9 | 121.5° | 179.9° |
| N1 | C | C1 | C8 | 9.1° | 0.5° |
| C | N1 | C9 | C10 | 156.8° | 80.0° |
| C | N1 | C9 | N | 29.2° | 41.0° |
| C | N1 | C9 | H13 | 87.1° | 160.9° |
| C | C1 | C2 | C8 | 178.1° | 179.7° |
| C | C1 | C2 | C7 | 178.8° | 180.0° |
| C1 | C | N1 | C9 | 6.9° | 26.5° |
| C | C1 | C8 | N | 1.2° | 10.9° |
| C | C1 | C8 | O | 178.8° | 169.2° |
| C1 | C | N1 | H9 | 128.4° | 153.6° |
| C6 | C7 | C2 | C1 | 161.2° | 162.8° |
| C6 | C7 | C2 | H7 | 120.4° | 119.8° |
| C6 | C7 | C2 | H8 | 120.4° | 119.9° |
| C7 | C6 | C5 | H3 | 61.8° | 169.8° |
| C7 | C6 | C5 | H4 | 179.2° | 49.5° |
| C7 | C6 | H5 | H6 | 118.7° | 120.2° |
| C6 | C7 | H7 | H8 | 118.9° | 120.4° |
| C2 | C1 | C8 | N | 176.8° | 169.4° |
| C2 | C1 | C8 | O | 3.3° | 10.5° |
| C1 | C2 | C7 | H7 | 78.4° | 77.4° |
| C1 | C2 | C7 | H8 | 40.9° | 43.0° |
| C7 | C2 | C1 | C8 | 0.7° | 0.3° |
| C2 | C7 | C6 | H5 | 166.1° | 69.2° |
| C2 | C7 | C6 | H6 | 74.7° | 170.7° |
| C2 | C7 | H7 | H8 | 118.9° | 120.3° |
| N1 | C9 | C10 | O1 | 29.9° | 29.7° |
| N1 | C9 | C10 | N | 123.3° | 122.2° |
| N1 | C9 | C10 | H13 | 116.5° | 119.0° |
| N1 | C9 | N | H13 | 116.4° | 120.2° |
| N1 | C9 | C10 | C11 | 166.2° | 150.0° |
| N1 | C9 | N | C8 | 42.1° | 31.9° |
| N1 | C9 | N | H10 | 137.9° | 148.0° |
| O2 | N2 | C13 | O1 | 167.3° | 179.7° |
| O2 | N2 | C13 | C12 | 3.9° | 0.1° |
| N2 | C13 | O1 | C12 | 172.8° | 179.7° |
| N2 | C13 | O1 | C10 | 168.9° | 179.9° |
| N2 | C13 | C12 | C11 | 169.7° | 180.0° |
| N2 | C13 | C12 | H12 | 10.4° | 0.0° |
| C13 | O1 | C10 | C9 | 163.1° | 179.8° |
| C13 | O1 | C10 | C11 | 4.6° | 0.4° |
| O1 | C13 | C12 | C11 | 1.7° | 0.3° |
| O1 | C13 | C12 | H12 | 178.3° | 179.8° |
| C10 | O1 | C13 | C12 | 3.9° | 0.4° |
| O1 | C10 | C9 | C11 | 163.9° | 179.8° |
| O1 | C10 | C9 | N | 153.3° | 151.9° |
| O1 | C10 | C11 | C12 | 3.7° | 0.2° |
| O1 | C10 | C11 | H11 | 176.3° | 179.8° |
| O1 | C10 | C9 | H13 | 86.5° | 89.3° |
| C1 | C8 | N | C9 | 28.7° | 6.8° |
| C1 | C8 | N | O | 179.9° | 179.9° |
| C1 | C8 | N | H10 | 151.4° | 173.1° |
| C13 | C12 | C11 | C10 | 1.3° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 178.8° | 180.0° |
| C10 | C9 | N | H13 | 119.9° | 119.1° |
| C10 | C9 | N | C8 | 165.8° | 88.9° |
| C9 | C10 | C11 | C12 | 160.7° | 180.0° |
| C10 | C9 | N1 | H9 | 81.7° | 99.9° |
| C10 | C9 | N | H10 | 14.2° | 91.2° |
| C9 | C10 | C11 | H11 | 19.3° | 0.0° |
| N | C9 | C10 | C11 | 42.8° | 27.8° |
| C9 | N | C8 | H10 | 180.0° | 180.0° |
| C9 | N | C8 | O | 151.3° | 173.1° |
| N | C9 | N1 | H9 | 150.7° | 139.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 178.8° | 180.0° |
| C11 | C10 | C9 | H13 | 77.4° | 91.0° |
| C8 | N | C9 | H13 | 74.3° | 152.1° |
| O | C8 | N | H10 | 28.7° | 7.0° |
| H1 | C4 | C5 | H3 | 160.9° | 50.0° |
| H1 | C4 | C5 | H4 | 41.8° | 170.3° |
| H2 | C4 | C5 | H3 | 41.3° | 70.3° |
| H2 | C4 | C5 | H4 | 77.7° | 50.0° |
| H3 | C5 | C6 | H5 | 58.6° | 70.2° |
| H3 | C5 | C6 | H6 | 177.8° | 49.9° |
| H4 | C5 | C6 | H5 | 60.4° | 169.4° |
| H4 | C5 | C6 | H6 | 58.7° | 70.5° |
| H5 | C6 | C7 | H7 | 45.7° | 171.0° |
| H5 | C6 | C7 | H8 | 73.5° | 50.6° |
| H6 | C6 | C7 | H7 | 164.9° | 50.9° |
| H6 | C6 | C7 | H8 | 45.6° | 69.5° |
| H9 | N1 | C9 | H13 | 34.4° | 19.1° |
| H10 | N | C9 | H13 | 105.7° | 27.9° |
| H11 | C11 | C12 | H12 | 1.2° | 0.0° |
