CQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.47Å | 1.48Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | C1 | sing | 1.81Å | 1.78Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N2 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| O2 | C12 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| N3 | C6 | sing | 1.38Å | 1.35Å | |
| N3 | C9 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.50Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | S | 116.4° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.4° | 109.5° |
| C | C1 | H1 | 107.8° | 109.5° |
| C | C1 | H1A | 107.7° | 109.4° |
| S | N | C2 | 119.8° | 121.3° |
| S | N | C8 | 118.2° | 121.2° |
| N | S | O | 107.4° | 104.3° |
| N | S | C1 | 105.7° | 104.5° |
| N | S | O1 | 107.9° | 104.3° |
| C2 | N | C8 | 118.1° | 117.5° |
| N | C2 | C3 | 114.5° | 108.0° |
| N | C2 | H2 | 108.2° | 109.8° |
| N | C2 | H2A | 108.2° | 109.8° |
| N | C8 | C7 | 114.1° | 109.7° |
| N | C8 | H8 | 108.3° | 109.5° |
| N | C8 | H8A | 108.3° | 109.5° |
| O | S | C1 | 108.0° | 110.5° |
| O | S | O1 | 119.2° | 121.0° |
| C1 | S | O1 | 107.9° | 110.6° |
| S | C1 | H1 | 107.7° | 109.5° |
| S | C1 | H1A | 107.7° | 109.5° |
| C5 | N1 | C6 | 115.8° | 120.6° |
| N1 | C5 | C4 | 124.4° | 119.5° |
| N1 | C5 | H5 | 117.8° | 120.3° |
| N1 | C6 | N2 | 126.4° | 121.4° |
| N1 | C6 | N3 | 116.6° | 119.3° |
| C2 | C3 | C4 | 110.5° | 110.7° |
| C3 | C2 | H2 | 108.2° | 109.8° |
| C3 | C2 | H2A | 108.2° | 109.7° |
| C2 | C3 | H3 | 109.2° | 109.2° |
| C2 | C3 | H3A | 109.2° | 109.2° |
| C6 | N2 | C7 | 115.8° | 121.0° |
| N2 | C6 | N3 | 117.0° | 119.3° |
| N2 | C7 | C4 | 122.8° | 119.1° |
| N2 | C7 | C8 | 115.0° | 118.5° |
| C11 | O2 | C12 | 110.6° | 114.1° |
| O2 | C11 | C10 | 110.9° | 109.4° |
| O2 | C11 | H11 | 109.1° | 109.5° |
| O2 | C11 | H11A | 109.1° | 109.5° |
| O2 | C12 | C13 | 111.4° | 109.4° |
| O2 | C12 | H12 | 109.0° | 109.5° |
| O2 | C12 | H12A | 109.0° | 109.5° |
| C3 | C4 | C5 | 124.0° | 118.5° |
| C3 | C4 | C7 | 121.4° | 123.1° |
| C4 | C3 | H3 | 109.2° | 109.2° |
| C4 | C3 | H3A | 109.2° | 109.2° |
| C6 | N3 | C9 | 124.5° | 120.0° |
| C6 | N3 | HN3 | 105.6° | 120.0° |
| N3 | C9 | C10 | 110.7° | 109.5° |
| N3 | C9 | C13 | 111.2° | 109.6° |
| C9 | N3 | HN3 | 105.6° | 120.0° |
| N3 | C9 | H9 | 108.5° | 109.6° |
| C5 | C4 | C7 | 114.6° | 118.4° |
| C4 | C5 | H5 | 117.8° | 120.2° |
| C4 | C7 | C8 | 122.2° | 122.3° |
| C7 | C8 | H8 | 108.3° | 109.4° |
| C7 | C8 | H8A | 108.3° | 109.3° |
| C10 | C9 | C13 | 110.8° | 109.0° |
| C9 | C10 | C11 | 110.3° | 109.2° |
| C10 | C9 | H9 | 107.7° | 109.5° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C9 | C10 | H10A | 109.3° | 109.5° |
| C9 | C13 | C12 | 109.5° | 109.2° |
| C13 | C9 | H9 | 107.8° | 109.6° |
| C9 | C13 | H13 | 109.5° | 109.5° |
| C9 | C13 | H13A | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.5° |
| C11 | C10 | H10A | 109.2° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H11A | 109.1° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.6° |
| H | C | HA | 109.5° | 109.4° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.8° |
| H3 | C3 | H3A | 109.5° | 109.2° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.6° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | S | N | 171.5° | 180.0° |
| C | C1 | S | O | 73.8° | 68.3° |
| C | C1 | S | H1 | 121.0° | 120.0° |
| C | C1 | S | H1A | 121.0° | 120.0° |
| C | C1 | S | O1 | 56.2° | 68.4° |
| C1 | C | H | HA | 120.0° | 119.9° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 120.1° |
| C | C1 | H1 | H1A | 116.9° | 119.9° |
| S | N | C2 | C8 | 157.5° | 179.8° |
| N | S | O | C1 | 113.6° | 111.7° |
| N | S | O | O1 | 123.0° | 116.8° |
| N | S | C1 | O1 | 115.3° | 111.7° |
| S | N | C2 | C3 | 108.0° | 115.8° |
| S | N | C8 | C7 | 135.0° | 135.5° |
| N | S | C1 | H1 | 67.5° | 60.0° |
| N | S | C1 | H1A | 50.5° | 60.0° |
| S | N | C2 | H2 | 131.2° | 124.5° |
| S | N | C2 | H2A | 12.7° | 3.8° |
| S | N | C8 | H8 | 14.3° | 15.5° |
| S | N | C8 | H8A | 104.3° | 104.5° |
| C2 | N | S | O | 36.0° | 26.1° |
| C2 | N | S | C1 | 79.1° | 90.0° |
| C2 | N | S | O1 | 165.7° | 153.9° |
| N | C2 | C3 | H2 | 120.8° | 119.7° |
| N | C2 | C3 | H2A | 120.7° | 119.6° |
| N | C2 | C3 | C4 | 47.8° | 47.1° |
| C2 | N | C8 | C7 | 22.8° | 44.2° |
| N | C2 | H2 | H2A | 117.7° | 120.7° |
| N | C2 | C3 | H3 | 168.0° | 167.4° |
| N | C2 | C3 | H3A | 72.3° | 73.2° |
| C2 | N | C8 | H8 | 143.5° | 164.3° |
| C2 | N | C8 | H8A | 97.9° | 75.7° |
| C8 | N | S | O | 166.6° | 153.7° |
| C8 | N | S | C1 | 78.3° | 90.3° |
| C8 | N | S | O1 | 36.9° | 25.8° |
| C8 | N | C2 | C3 | 49.5° | 63.9° |
| N | C8 | C7 | N2 | 174.9° | 169.2° |
| N | C8 | C7 | C4 | 1.9° | 11.4° |
| N | C8 | C7 | H8 | 120.7° | 120.2° |
| N | C8 | C7 | H8A | 120.7° | 120.0° |
| C8 | N | C2 | H2 | 71.3° | 55.7° |
| C8 | N | C2 | H2A | 170.2° | 176.5° |
| N | C8 | H8 | H8A | 117.9° | 120.0° |
| O | S | C1 | O1 | 130.0° | 136.7° |
| O | S | C1 | H1 | 47.2° | 171.6° |
| O | S | C1 | H1A | 165.2° | 51.6° |
| S | C1 | C | H | 180.0° | 60.0° |
| S | C1 | C | HA | 60.0° | 59.9° |
| S | C1 | C | HB | 60.0° | 180.0° |
| S | C1 | H1 | H1A | 116.9° | 120.1° |
| O1 | S | C1 | H1 | 177.2° | 51.6° |
| O1 | S | C1 | H1A | 64.8° | 171.7° |
| C5 | N1 | C6 | N2 | 2.0° | 0.2° |
| N1 | C5 | C4 | C3 | 177.0° | 179.5° |
| C5 | N1 | C6 | N3 | 178.4° | 179.8° |
| N1 | C5 | C4 | H5 | 180.0° | 179.9° |
| N1 | C5 | C4 | C7 | 3.0° | 0.4° |
| N1 | C6 | N2 | N3 | 179.6° | 180.0° |
| N1 | C6 | N2 | C7 | 2.5° | 0.0° |
| N1 | C6 | N3 | C9 | 176.5° | 0.0° |
| C6 | N1 | C5 | C4 | 2.3° | 0.0° |
| N1 | C6 | N3 | HN3 | 61.4° | 180.0° |
| C6 | N1 | C5 | H5 | 177.7° | 179.9° |
| C2 | C3 | C4 | H3 | 120.2° | 120.3° |
| C2 | C3 | C4 | H3A | 120.2° | 120.3° |
| C2 | C3 | C4 | C5 | 155.7° | 160.2° |
| C2 | C3 | C4 | C7 | 24.2° | 19.8° |
| C3 | C2 | H2 | H2A | 117.7° | 120.7° |
| C2 | C3 | H3 | H3A | 119.5° | 119.4° |
| N2 | C6 | N3 | C9 | 3.8° | 180.0° |
| C6 | N2 | C7 | C4 | 3.2° | 0.4° |
| C6 | N2 | C7 | C8 | 180.0° | 179.0° |
| N2 | C6 | N3 | HN3 | 118.2° | 0.1° |
| N2 | C7 | C4 | C3 | 176.5° | 179.3° |
| C7 | N2 | C6 | N3 | 177.9° | 180.0° |
| N2 | C7 | C4 | C5 | 3.5° | 0.6° |
| N2 | C7 | C4 | C8 | 176.6° | 179.5° |
| N2 | C7 | C8 | H8 | 64.4° | 49.0° |
| N2 | C7 | C8 | H8A | 54.2° | 70.8° |
| O2 | C11 | C10 | C9 | 56.9° | 57.6° |
| O2 | C11 | C10 | H11 | 120.2° | 120.0° |
| O2 | C11 | C10 | H11A | 120.2° | 120.0° |
| C11 | O2 | C12 | C13 | 62.8° | 61.1° |
| O2 | C11 | C10 | H10 | 63.2° | 62.2° |
| O2 | C11 | C10 | H10A | 177.0° | 177.5° |
| O2 | C11 | H11 | H11A | 119.4° | 120.0° |
| C11 | O2 | C12 | H12 | 176.9° | 178.9° |
| C11 | O2 | C12 | H12A | 57.4° | 58.8° |
| O2 | C12 | C13 | C9 | 56.9° | 57.6° |
| C12 | O2 | C11 | C10 | 62.4° | 61.2° |
| O2 | C12 | C13 | H12 | 120.3° | 120.0° |
| O2 | C12 | C13 | H12A | 120.3° | 119.9° |
| C12 | O2 | C11 | H11 | 57.8° | 58.9° |
| C12 | O2 | C11 | H11A | 177.4° | 178.9° |
| O2 | C12 | H12 | H12A | 119.2° | 120.0° |
| O2 | C12 | C13 | H13 | 176.9° | 177.5° |
| O2 | C12 | C13 | H13A | 63.1° | 62.3° |
| C3 | C4 | C5 | C7 | 180.0° | 179.9° |
| C3 | C4 | C7 | C8 | 0.1° | 1.2° |
| C4 | C3 | C2 | H2 | 72.9° | 72.6° |
| C4 | C3 | C2 | H2A | 168.6° | 166.7° |
| C4 | C3 | H3 | H3A | 119.5° | 119.4° |
| C3 | C4 | C5 | H5 | 3.0° | 0.4° |
| C6 | N3 | C9 | HN3 | 122.1° | 179.9° |
| C6 | N3 | C9 | C10 | 71.1° | 155.0° |
| C6 | N3 | C9 | C13 | 165.2° | 85.5° |
| C6 | N3 | C9 | H9 | 46.9° | 34.9° |
| N3 | C9 | C10 | C13 | 123.8° | 119.8° |
| N3 | C9 | C10 | H9 | 118.5° | 120.2° |
| N3 | C9 | C13 | H9 | 118.8° | 120.3° |
| N3 | C9 | C10 | C11 | 175.6° | 176.8° |
| N3 | C9 | C13 | C12 | 175.0° | 176.8° |
| N3 | C9 | C10 | H10 | 55.5° | 57.0° |
| N3 | C9 | C10 | H10A | 64.3° | 63.3° |
| N3 | C9 | C13 | H13 | 65.0° | 63.3° |
| N3 | C9 | C13 | H13A | 55.0° | 56.8° |
| C5 | C4 | C7 | C8 | 179.9° | 178.8° |
| C5 | C4 | C3 | H3 | 35.6° | 39.9° |
| C5 | C4 | C3 | H3A | 84.1° | 79.5° |
| C7 | C4 | C3 | H3 | 144.4° | 140.2° |
| C7 | C4 | C3 | H3A | 95.9° | 100.4° |
| C7 | C4 | C5 | H5 | 177.0° | 179.7° |
| C4 | C7 | C8 | H8 | 118.8° | 131.5° |
| C4 | C7 | C8 | H8A | 122.6° | 108.7° |
| C7 | C8 | H8 | H8A | 117.9° | 119.7° |
| C10 | C9 | C13 | H9 | 117.6° | 119.9° |
| C9 | C10 | C11 | H10 | 120.1° | 119.9° |
| C9 | C10 | C11 | H10A | 120.1° | 119.9° |
| C10 | C9 | C13 | C12 | 51.4° | 57.0° |
| C10 | C9 | N3 | HN3 | 166.8° | 25.0° |
| C9 | C10 | H10 | H10A | 119.7° | 120.2° |
| C9 | C10 | C11 | H11 | 63.3° | 62.4° |
| C9 | C10 | C11 | H11A | 177.1° | 177.6° |
| C10 | C9 | C13 | H13 | 171.4° | 176.9° |
| C10 | C9 | C13 | H13A | 68.6° | 63.0° |
| C13 | C9 | C10 | C11 | 51.7° | 57.0° |
| C9 | C13 | C12 | H13 | 120.0° | 119.9° |
| C9 | C13 | C12 | H13A | 120.0° | 120.0° |
| C13 | C9 | N3 | HN3 | 43.2° | 94.5° |
| C13 | C9 | C10 | H10 | 68.3° | 62.9° |
| C13 | C9 | C10 | H10A | 171.8° | 176.9° |
| C9 | C13 | C12 | H12 | 177.2° | 177.6° |
| C9 | C13 | C12 | H12A | 63.4° | 62.3° |
| C9 | C13 | H13 | H13A | 120.0° | 120.1° |
| C11 | C10 | C9 | H9 | 65.9° | 63.0° |
| C11 | C10 | H10 | H10A | 119.6° | 120.2° |
| C10 | C11 | H11 | H11A | 119.4° | 120.0° |
| C12 | C13 | C9 | H9 | 66.2° | 62.9° |
| C13 | C12 | H12 | H12A | 119.1° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.2° |
| H | C | HA | HB | 120.0° | 120.1° |
| H | C | C1 | H1 | 59.0° | 60.1° |
| H | C | C1 | H1A | 59.0° | 180.0° |
| HA | C | C1 | H1 | 61.0° | 180.0° |
| HA | C | C1 | H1A | 179.0° | 60.1° |
| HB | C | C1 | H1 | 179.0° | 60.0° |
| HB | C | C1 | H1A | 61.0° | 60.0° |
| H2 | C2 | C3 | H3 | 47.2° | 47.8° |
| H2 | C2 | C3 | H3A | 166.9° | 167.1° |
| H2A | C2 | C3 | H3 | 71.3° | 73.0° |
| H2A | C2 | C3 | H3A | 48.4° | 46.4° |
| HN3 | N3 | C9 | H9 | 75.2° | 145.2° |
| H9 | C9 | C10 | H10 | 174.0° | 177.2° |
| H9 | C9 | C10 | H10A | 54.2° | 56.9° |
| H9 | C9 | C13 | H13 | 53.8° | 57.0° |
| H9 | C9 | C13 | H13A | 173.8° | 177.2° |
| H10 | C10 | C11 | H11 | 176.6° | 177.7° |
| H10 | C10 | C11 | H11A | 57.0° | 57.7° |
| H10A | C10 | C11 | H11 | 56.8° | 57.5° |
| H10A | C10 | C11 | H11A | 62.8° | 62.5° |
| H12 | C12 | C13 | H13 | 62.8° | 62.5° |
| H12 | C12 | C13 | H13A | 57.2° | 57.7° |
| H12A | C12 | C13 | H13 | 56.6° | 57.5° |
| H12A | C12 | C13 | H13A | 176.6° | 177.7° |
