CQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.69Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C10 | sing | 1.54Å | 1.63Å | |
| C8 | C31 | sing | 1.54Å | 1.65Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C10 | N10 | sing | 1.49Å | 1.68Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N10 | C13 | sing | 1.49Å | 1.51Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C31 | sing | 1.55Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | N15 | sing | 1.47Å | 1.45Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| N15 | S16 | sing | 1.66Å | 1.64Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| S16 | O17 | doub | 1.42Å | 1.40Å | |
| S16 | O18 | doub | 1.42Å | 1.41Å | |
| S16 | C19 | sing | 1.76Å | 1.67Å | |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C28 | sing | 1.40Å | 1.44Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.40Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.42Å | 1.44Å | Aromatic |
| C24 | N25 | sing | 1.31Å | 1.32Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| N25 | C26 | doub | 1.33Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.41Å | 1.44Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 118.3° | 120.0° |
| CL1 | C2 | C30 | 121.4° | 120.0° |
| C3 | C2 | C30 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | C30 | C29 | 120.0° | 119.9° |
| C2 | C30 | H30 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 117.2° | 120.0° |
| C4 | C5 | C29 | 118.9° | 120.0° |
| C6 | C5 | C29 | 123.8° | 120.0° |
| C5 | C6 | O7 | 111.7° | 109.5° |
| C5 | C6 | H6C1 | 111.4° | 109.5° |
| C5 | C6 | H6C2 | 111.4° | 109.4° |
| C5 | C29 | C30 | 120.2° | 120.0° |
| C5 | C29 | H29 | 119.9° | 120.0° |
| O7 | C6 | H6C1 | 111.4° | 109.5° |
| O7 | C6 | H6C2 | 111.4° | 109.5° |
| C6 | O7 | C8 | 110.2° | 106.8° |
| H6C1 | C6 | H6C2 | 99.0° | 109.4° |
| O7 | C8 | C10 | 105.2° | 110.4° |
| O7 | C8 | C31 | 111.3° | 110.3° |
| O7 | C8 | H8 | 114.1° | 110.3° |
| C10 | C8 | C31 | 96.3° | 105.1° |
| C10 | C8 | H8 | 114.1° | 110.4° |
| C8 | C10 | N10 | 99.3° | 104.6° |
| C8 | C10 | H101 | 116.1° | 110.4° |
| C8 | C10 | H102 | 116.1° | 110.4° |
| C31 | C8 | H8 | 114.1° | 110.3° |
| C8 | C31 | C13 | 106.4° | 104.9° |
| C8 | C31 | H311 | 113.4° | 110.3° |
| C8 | C31 | H312 | 113.4° | 110.4° |
| N10 | C10 | H101 | 116.2° | 110.4° |
| N10 | C10 | H102 | 116.2° | 110.4° |
| C10 | N10 | C13 | 102.4° | 104.2° |
| C10 | N10 | H10 | 114.9° | 106.7° |
| H101 | C10 | H102 | 94.3° | 110.5° |
| C13 | N10 | H10 | 114.9° | 106.7° |
| N10 | C13 | C14 | 109.8° | 110.4° |
| N10 | C13 | C31 | 109.1° | 104.6° |
| N10 | C13 | H13 | 108.3° | 110.5° |
| C14 | C13 | C31 | 112.9° | 110.4° |
| C14 | C13 | H13 | 108.3° | 110.3° |
| C13 | C14 | N15 | 113.0° | 109.5° |
| C13 | C14 | H141 | 110.9° | 109.5° |
| C13 | C14 | H142 | 110.9° | 109.4° |
| C31 | C13 | H13 | 108.3° | 110.4° |
| C13 | C31 | H311 | 113.4° | 110.4° |
| C13 | C31 | H312 | 113.3° | 110.3° |
| N15 | C14 | H141 | 110.9° | 109.5° |
| N15 | C14 | H142 | 110.9° | 109.5° |
| C14 | N15 | S16 | 122.6° | 120.0° |
| C14 | N15 | H15 | 118.7° | 120.0° |
| H141 | C14 | H142 | 99.4° | 109.5° |
| S16 | N15 | H15 | 118.7° | 120.0° |
| N15 | S16 | O17 | 112.4° | 105.8° |
| N15 | S16 | O18 | 103.8° | 105.7° |
| N15 | S16 | C19 | 106.7° | 107.4° |
| O17 | S16 | O18 | 115.5° | 125.4° |
| O17 | S16 | C19 | 104.7° | 105.8° |
| O18 | S16 | C19 | 113.6° | 105.8° |
| S16 | C19 | C20 | 118.2° | 120.2° |
| S16 | C19 | C28 | 124.0° | 120.3° |
| C20 | C19 | C28 | 117.8° | 119.5° |
| C19 | C20 | C21 | 123.1° | 121.0° |
| C19 | C20 | H20 | 118.5° | 119.5° |
| C19 | C28 | C23 | 118.7° | 119.6° |
| C19 | C28 | C27 | 125.2° | 122.3° |
| C21 | C20 | H20 | 118.5° | 119.5° |
| C20 | C21 | C22 | 120.1° | 121.1° |
| C20 | C21 | H21 | 120.0° | 119.5° |
| C22 | C21 | H21 | 119.9° | 119.4° |
| C21 | C22 | C23 | 119.2° | 119.5° |
| C21 | C22 | H22 | 120.4° | 120.3° |
| C23 | C22 | H22 | 120.4° | 120.2° |
| C22 | C23 | C24 | 119.7° | 122.1° |
| C22 | C23 | C28 | 121.2° | 119.3° |
| C24 | C23 | C28 | 119.1° | 118.6° |
| C23 | C24 | N25 | 123.7° | 119.8° |
| C23 | C24 | H24 | 118.1° | 120.0° |
| C23 | C28 | C27 | 116.2° | 118.2° |
| N25 | C24 | H24 | 118.2° | 120.1° |
| C24 | N25 | C26 | 117.5° | 122.8° |
| N25 | C26 | C27 | 124.4° | 121.9° |
| N25 | C26 | H26 | 117.8° | 119.1° |
| C27 | C26 | H26 | 117.8° | 119.0° |
| C26 | C27 | C28 | 119.2° | 118.7° |
| C26 | C27 | H27 | 120.4° | 120.7° |
| C28 | C27 | H27 | 120.4° | 120.6° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C29 | C30 | H30 | 120.0° | 120.0° |
| H311 | C31 | H312 | 97.1° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C30 | 178.1° | 179.7° |
| CL1 | C2 | C3 | C4 | 177.9° | 180.0° |
| CL1 | C2 | C3 | H3 | 2.1° | 0.1° |
| CL1 | C2 | C30 | C29 | 178.4° | 179.7° |
| CL1 | C2 | C30 | H30 | 1.6° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C30 | C29 | 0.4° | 0.6° |
| C3 | C2 | C30 | H30 | 179.6° | 179.9° |
| C30 | C2 | C3 | C4 | 0.2° | 0.4° |
| C30 | C2 | C3 | H3 | 179.8° | 179.7° |
| C2 | C30 | C29 | C5 | 1.0° | 0.5° |
| C2 | C30 | C29 | H30 | 180.0° | 179.5° |
| C2 | C30 | C29 | H29 | 179.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C29 | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C6 | C29 | 178.3° | 180.0° |
| C4 | C5 | C6 | O7 | 161.8° | 90.0° |
| C4 | C5 | C6 | H6C1 | 73.0° | 149.9° |
| C4 | C5 | C6 | H6C2 | 36.5° | 30.0° |
| C4 | C5 | C29 | C30 | 0.9° | 0.2° |
| C4 | C5 | C29 | H29 | 179.1° | 180.0° |
| H4 | C4 | C5 | C6 | 1.9° | 0.0° |
| H4 | C4 | C5 | C29 | 179.7° | 179.9° |
| C5 | C6 | O7 | H6C1 | 125.2° | 120.0° |
| C5 | C6 | O7 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 117.3° | 119.9° |
| C5 | C6 | O7 | C8 | 108.2° | 180.0° |
| C6 | C5 | C29 | C30 | 177.4° | 179.7° |
| C6 | C5 | C29 | H29 | 2.6° | 0.1° |
| C29 | C5 | C6 | O7 | 19.9° | 89.9° |
| C29 | C5 | C6 | H6C1 | 105.4° | 30.1° |
| C29 | C5 | C6 | H6C2 | 145.2° | 150.0° |
| C5 | C29 | C30 | H29 | 180.0° | 179.8° |
| C5 | C29 | C30 | H30 | 179.0° | 180.0° |
| O7 | C6 | H6C1 | H6C2 | 117.3° | 120.0° |
| C6 | O7 | C8 | C10 | 176.8° | 92.8° |
| C6 | O7 | C8 | C31 | 80.0° | 151.4° |
| C6 | O7 | C8 | H8 | 50.9° | 29.4° |
| H6C1 | C6 | O7 | C8 | 126.6° | 60.0° |
| H6C2 | C6 | O7 | C8 | 17.1° | 60.0° |
| O7 | C8 | C10 | C31 | 114.1° | 118.9° |
| O7 | C8 | C10 | H8 | 125.9° | 122.2° |
| O7 | C8 | C31 | H8 | 130.9° | 122.1° |
| O7 | C8 | C10 | N10 | 65.6° | 142.7° |
| O7 | C8 | C10 | H101 | 59.7° | 98.5° |
| O7 | C8 | C10 | H102 | 169.1° | 23.9° |
| O7 | C8 | C31 | C13 | 70.4° | 118.9° |
| O7 | C8 | C31 | H311 | 164.3° | 0.0° |
| O7 | C8 | C31 | H312 | 54.9° | 122.2° |
| C10 | C8 | C31 | H8 | 120.0° | 119.0° |
| C8 | C10 | N10 | H101 | 125.2° | 118.8° |
| C8 | C10 | N10 | H102 | 125.3° | 118.8° |
| C8 | C10 | H101 | H102 | 121.9° | 122.4° |
| C8 | C10 | N10 | C13 | 44.7° | 39.5° |
| C8 | C10 | N10 | H10 | 80.5° | 152.2° |
| C10 | C8 | C31 | C13 | 38.7° | 0.1° |
| C10 | C8 | C31 | H311 | 86.6° | 118.9° |
| C10 | C8 | C31 | H312 | 163.9° | 118.8° |
| C31 | C8 | C10 | N10 | 48.6° | 23.8° |
| C31 | C8 | C10 | H101 | 173.8° | 142.6° |
| C31 | C8 | C10 | H102 | 76.7° | 95.0° |
| C8 | C31 | C13 | N10 | 11.5° | 23.9° |
| C8 | C31 | C13 | C14 | 134.0° | 142.8° |
| C8 | C31 | C13 | H311 | 125.3° | 118.8° |
| C8 | C31 | C13 | H312 | 125.3° | 118.9° |
| C8 | C31 | C13 | H13 | 106.1° | 94.9° |
| C8 | C31 | H311 | H312 | 119.3° | 122.3° |
| H8 | C8 | C10 | N10 | 168.5° | 95.1° |
| H8 | C8 | C10 | H101 | 66.2° | 23.7° |
| H8 | C8 | C10 | H102 | 43.3° | 146.1° |
| H8 | C8 | C31 | C13 | 158.7° | 119.0° |
| H8 | C8 | C31 | H311 | 33.4° | 122.1° |
| H8 | C8 | C31 | H312 | 76.1° | 0.1° |
| N10 | C10 | H101 | H102 | 122.0° | 122.4° |
| C10 | N10 | C13 | H10 | 125.2° | 112.7° |
| C10 | N10 | C13 | C14 | 104.0° | 158.4° |
| C10 | N10 | C13 | C31 | 20.3° | 39.5° |
| C10 | N10 | C13 | H13 | 138.0° | 79.3° |
| H101 | C10 | N10 | C13 | 169.9° | 158.3° |
| H101 | C10 | N10 | H10 | 44.7° | 89.0° |
| H102 | C10 | N10 | C13 | 80.6° | 79.3° |
| H102 | C10 | N10 | H10 | 154.2° | 33.4° |
| N10 | C13 | C14 | C31 | 122.1° | 115.2° |
| N10 | C13 | C14 | H13 | 118.0° | 122.4° |
| N10 | C13 | C31 | H13 | 117.6° | 118.9° |
| N10 | C13 | C14 | N15 | 57.5° | 56.4° |
| N10 | C13 | C14 | H141 | 67.8° | 176.4° |
| N10 | C13 | C14 | H142 | 177.3° | 63.5° |
| N10 | C13 | C31 | H311 | 113.8° | 142.7° |
| N10 | C13 | C31 | H312 | 136.8° | 95.0° |
| H10 | N10 | C13 | C14 | 130.8° | 88.9° |
| H10 | N10 | C13 | C31 | 104.9° | 152.2° |
| H10 | N10 | C13 | H13 | 12.7° | 33.4° |
| C14 | C13 | C31 | H13 | 119.9° | 122.3° |
| C13 | C14 | N15 | H141 | 125.3° | 120.0° |
| C13 | C14 | N15 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 116.8° | 120.0° |
| C13 | C14 | N15 | S16 | 70.7° | 164.6° |
| C13 | C14 | N15 | H15 | 109.3° | 15.3° |
| C14 | C13 | C31 | H311 | 8.7° | 98.4° |
| C14 | C13 | C31 | H312 | 100.8° | 23.8° |
| C31 | C13 | C14 | N15 | 179.5° | 171.7° |
| C31 | C13 | C14 | H141 | 54.3° | 68.3° |
| C31 | C13 | C14 | H142 | 55.2° | 51.7° |
| C13 | C31 | H311 | H312 | 119.3° | 122.2° |
| H13 | C13 | C14 | N15 | 60.5° | 66.0° |
| H13 | C13 | C14 | H141 | 174.2° | 54.0° |
| H13 | C13 | C14 | H142 | 64.7° | 174.0° |
| H13 | C13 | C31 | H311 | 128.6° | 23.9° |
| H13 | C13 | C31 | H312 | 19.1° | 146.1° |
| N15 | C14 | H141 | H142 | 116.8° | 120.0° |
| C14 | N15 | S16 | H15 | 180.0° | 179.9° |
| C14 | N15 | S16 | O17 | 38.7° | 47.8° |
| C14 | N15 | S16 | O18 | 164.2° | 177.5° |
| C14 | N15 | S16 | C19 | 75.5° | 64.9° |
| H141 | C14 | N15 | S16 | 164.1° | 44.5° |
| H141 | C14 | N15 | H15 | 15.9° | 135.4° |
| H142 | C14 | N15 | S16 | 54.6° | 75.5° |
| H142 | C14 | N15 | H15 | 125.4° | 104.6° |
| N15 | S16 | O17 | O18 | 118.9° | 123.1° |
| N15 | S16 | O17 | C19 | 115.4° | 113.7° |
| N15 | S16 | O18 | C19 | 115.5° | 113.7° |
| N15 | S16 | C19 | C20 | 86.0° | 116.1° |
| N15 | S16 | C19 | C28 | 94.8° | 63.6° |
| H15 | N15 | S16 | O17 | 141.3° | 132.2° |
| H15 | N15 | S16 | O18 | 15.8° | 2.6° |
| H15 | N15 | S16 | C19 | 104.5° | 115.2° |
| O17 | S16 | O18 | C19 | 121.0° | 123.2° |
| O17 | S16 | C19 | C20 | 33.4° | 3.5° |
| O17 | S16 | C19 | C28 | 145.8° | 176.3° |
| O18 | S16 | C19 | C20 | 160.3° | 131.3° |
| O18 | S16 | C19 | C28 | 19.0° | 48.9° |
| S16 | C19 | C20 | C28 | 179.3° | 179.7° |
| S16 | C19 | C20 | C21 | 178.9° | 180.0° |
| S16 | C19 | C20 | H20 | 1.1° | 0.0° |
| S16 | C19 | C28 | C23 | 178.8° | 179.8° |
| S16 | C19 | C28 | C27 | 1.9° | 0.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.0° | 0.0° |
| C19 | C20 | C21 | H21 | 179.0° | 180.0° |
| C20 | C19 | C28 | C23 | 0.4° | 0.5° |
| C20 | C19 | C28 | C27 | 178.9° | 179.7° |
| C28 | C19 | C20 | C21 | 0.4° | 0.3° |
| C28 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C28 | C23 | C22 | 1.1° | 0.5° |
| C19 | C28 | C23 | C24 | 179.2° | 179.7° |
| C19 | C28 | C23 | C27 | 179.4° | 179.2° |
| C19 | C28 | C27 | C26 | 180.0° | 179.7° |
| C19 | C28 | C27 | H27 | 0.0° | 0.6° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.6° | 0.0° |
| C20 | C21 | C22 | H22 | 178.4° | 179.9° |
| H20 | C20 | C21 | C22 | 179.0° | 179.9° |
| H20 | C20 | C21 | H21 | 1.0° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 179.8° | 179.9° |
| C21 | C22 | C23 | C28 | 1.7° | 0.3° |
| H21 | C21 | C22 | C23 | 178.4° | 180.0° |
| H21 | C21 | C22 | H22 | 1.6° | 0.1° |
| C22 | C23 | C24 | C28 | 178.1° | 179.8° |
| C22 | C23 | C24 | N25 | 178.5° | 180.0° |
| C22 | C23 | C24 | H24 | 1.5° | 0.0° |
| C22 | C23 | C28 | C27 | 178.3° | 179.7° |
| H22 | C22 | C23 | C24 | 0.2° | 0.0° |
| H22 | C22 | C23 | C28 | 178.3° | 179.9° |
| C23 | C24 | N25 | H24 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 0.4° | 0.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.4° |
| C28 | C23 | C24 | N25 | 0.4° | 0.2° |
| C28 | C23 | C24 | H24 | 179.6° | 179.8° |
| C23 | C28 | C27 | C26 | 0.7° | 0.5° |
| C23 | C28 | C27 | H27 | 179.3° | 179.8° |
| C24 | N25 | C26 | C27 | 1.3° | 0.1° |
| C24 | N25 | C26 | H26 | 178.7° | 180.0° |
| H24 | C24 | N25 | C26 | 179.7° | 180.0° |
| N25 | C26 | C27 | H26 | 180.0° | 179.9° |
| N25 | C26 | C27 | C28 | 1.5° | 0.3° |
| N25 | C26 | C27 | H27 | 178.5° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| H26 | C26 | C27 | C28 | 178.5° | 179.7° |
| H26 | C26 | C27 | H27 | 1.5° | 0.0° |
| H29 | C29 | C30 | H30 | 1.0° | 0.2° |
