461
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| S2 | C4 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.33Å | 1.34Å | |
| C6 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C12 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C12 | C50 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C50 | O3 | doub | 1.21Å | 1.23Å | |
| C50 | N2 | sing | 1.34Å | 1.36Å | |
| N2 | C15 | sing | 1.40Å | 1.42Å | |
| C15 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | F1 | sing | 1.35Å | 1.34Å | |
| C21 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | C7 | sing | 1.53Å | 1.54Å | |
| C28 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| N3 | C10 | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 125.1° | 125.2° |
| CL1 | C1 | S2 | 120.5° | 125.1° |
| C2 | C1 | S2 | 114.4° | 109.7° |
| C1 | C2 | C3 | 111.1° | 115.1° |
| C1 | C2 | H2 | 124.5° | 122.5° |
| C1 | S2 | C4 | 90.0° | 91.0° |
| C2 | C3 | C4 | 113.9° | 114.6° |
| C3 | C2 | H2 | 124.5° | 122.4° |
| C2 | C3 | H3 | 123.1° | 122.7° |
| C3 | C4 | S2 | 110.7° | 109.5° |
| C3 | C4 | C5 | 124.8° | 125.3° |
| C4 | C3 | H3 | 123.1° | 122.7° |
| S2 | C4 | C5 | 124.5° | 125.3° |
| C4 | C5 | C6 | 127.0° | 120.0° |
| C4 | C5 | H51C | 116.5° | 120.0° |
| C5 | C6 | S1 | 117.6° | 120.0° |
| C6 | C5 | H51C | 116.5° | 119.9° |
| C5 | C6 | H61C | 121.2° | 119.9° |
| C6 | S1 | O2 | 109.1° | 106.4° |
| C6 | S1 | O1 | 107.9° | 106.4° |
| C6 | S1 | N1 | 106.4° | 107.2° |
| S1 | C6 | H61C | 121.2° | 120.0° |
| O2 | S1 | O1 | 122.9° | 123.2° |
| O2 | S1 | N1 | 101.6° | 106.4° |
| O1 | S1 | N1 | 107.6° | 106.4° |
| S1 | N1 | C12 | 119.4° | 120.0° |
| S1 | N1 | H1 | 106.3° | 120.0° |
| N1 | C12 | C13 | 112.2° | 110.5° |
| N1 | C12 | C50 | 108.3° | 110.5° |
| C12 | N1 | H1 | 106.3° | 120.0° |
| N1 | C12 | H12 | 106.8° | 110.5° |
| C13 | C12 | C50 | 104.0° | 104.2° |
| C12 | C13 | C14 | 106.6° | 101.8° |
| C13 | C12 | H12 | 110.9° | 110.5° |
| C12 | C13 | H131 | 110.4° | 111.0° |
| C12 | C13 | H132 | 111.1° | 111.0° |
| C12 | C50 | O3 | 126.1° | 124.9° |
| C12 | C50 | N2 | 109.6° | 110.1° |
| C50 | C12 | H12 | 114.7° | 110.6° |
| C13 | C14 | N2 | 104.4° | 105.4° |
| C14 | C13 | H131 | 110.5° | 111.0° |
| C14 | C13 | H132 | 111.0° | 110.9° |
| C13 | C14 | H141 | 111.2° | 110.2° |
| C13 | C14 | H142 | 112.3° | 110.2° |
| C14 | N2 | C50 | 114.1° | 111.3° |
| C14 | N2 | C15 | 123.9° | 124.3° |
| N2 | C14 | H141 | 111.2° | 110.3° |
| N2 | C14 | H142 | 112.3° | 110.3° |
| O3 | C50 | N2 | 124.3° | 125.0° |
| C50 | N2 | C15 | 122.0° | 124.3° |
| N2 | C15 | C21 | 119.1° | 120.1° |
| N2 | C15 | C22 | 121.5° | 120.1° |
| C21 | C15 | C22 | 119.4° | 119.8° |
| C15 | C21 | F1 | 118.9° | 120.0° |
| C15 | C21 | C24 | 122.5° | 119.9° |
| C15 | C22 | C26 | 118.8° | 119.9° |
| C15 | C22 | H22 | 120.6° | 120.0° |
| F1 | C21 | C24 | 118.5° | 120.1° |
| C21 | C24 | C27 | 119.0° | 120.1° |
| C21 | C24 | H24 | 120.5° | 120.0° |
| C22 | C26 | C27 | 121.5° | 120.1° |
| C26 | C22 | H22 | 120.6° | 120.0° |
| C22 | C26 | H26 | 119.2° | 119.9° |
| C26 | C27 | C24 | 118.8° | 120.2° |
| C26 | C27 | C28 | 123.0° | 119.9° |
| C27 | C26 | H26 | 119.3° | 119.9° |
| C24 | C27 | C28 | 118.2° | 119.9° |
| C27 | C24 | H24 | 120.5° | 120.0° |
| C27 | C28 | C7 | 114.5° | 109.5° |
| C27 | C28 | N3 | 110.1° | 109.5° |
| C27 | C28 | H28 | 106.4° | 109.5° |
| C7 | C28 | N3 | 111.9° | 109.5° |
| C7 | C28 | H28 | 104.3° | 109.5° |
| C28 | C7 | H71C | 109.5° | 109.4° |
| C28 | C7 | H72C | 109.4° | 109.5° |
| C28 | C7 | H73C | 109.4° | 109.5° |
| C28 | N3 | C11 | 116.2° | 111.0° |
| C28 | N3 | C10 | 116.0° | 111.0° |
| N3 | C28 | H28 | 109.3° | 109.5° |
| C11 | N3 | C10 | 111.0° | 111.0° |
| N3 | C11 | H111 | 109.5° | 109.4° |
| N3 | C11 | H112 | 109.5° | 109.5° |
| N3 | C11 | H113 | 109.4° | 109.5° |
| N3 | C10 | H101 | 109.5° | 109.5° |
| N3 | C10 | H102 | 109.5° | 109.5° |
| N3 | C10 | H103 | 109.4° | 109.5° |
| H131 | C13 | H132 | 107.3° | 110.8° |
| H141 | C14 | H142 | 105.6° | 110.3° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | S2 | 179.3° | 179.7° |
| CL1 | C1 | C2 | C3 | 179.9° | 180.0° |
| CL1 | C1 | S2 | C4 | 179.9° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | S2 | C4 | 0.8° | 0.3° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| S2 | C1 | C2 | C3 | 0.8° | 0.3° |
| C1 | S2 | C4 | C3 | 0.6° | 0.3° |
| C1 | S2 | C4 | C5 | 179.9° | 179.9° |
| S2 | C1 | C2 | H2 | 179.2° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S2 | 0.2° | 0.2° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | C4 | S2 | C5 | 179.3° | 179.8° |
| C3 | C4 | C5 | C6 | 166.2° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H51C | 13.8° | 0.1° |
| S2 | C4 | C5 | C6 | 14.6° | 0.2° |
| S2 | C4 | C3 | H3 | 179.8° | 179.7° |
| S2 | C4 | C5 | H51C | 165.4° | 179.7° |
| C4 | C5 | C6 | H51C | 180.0° | 179.9° |
| C4 | C5 | C6 | S1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 0.5° | 0.1° |
| C4 | C5 | C6 | H61C | 0.0° | 0.1° |
| C5 | C6 | S1 | H61C | 180.0° | 179.9° |
| C5 | C6 | S1 | O2 | 134.8° | 131.5° |
| C5 | C6 | S1 | O1 | 1.0° | 1.5° |
| C5 | C6 | S1 | N1 | 116.2° | 115.0° |
| C6 | S1 | O2 | O1 | 127.8° | 123.0° |
| C6 | S1 | O2 | N1 | 112.2° | 114.1° |
| C6 | S1 | O1 | N1 | 114.5° | 114.1° |
| C6 | S1 | N1 | C12 | 52.5° | 65.0° |
| S1 | C6 | C5 | H51C | 0.0° | 0.1° |
| C6 | S1 | N1 | H1 | 172.5° | 115.0° |
| O2 | S1 | O1 | N1 | 117.2° | 122.9° |
| O2 | S1 | N1 | C12 | 166.6° | 48.6° |
| O2 | S1 | C6 | H61C | 45.2° | 48.5° |
| O2 | S1 | N1 | H1 | 73.3° | 131.5° |
| O1 | S1 | N1 | C12 | 63.0° | 178.5° |
| O1 | S1 | C6 | H61C | 179.0° | 178.5° |
| O1 | S1 | N1 | H1 | 57.0° | 1.4° |
| S1 | N1 | C12 | H1 | 120.0° | 179.9° |
| S1 | N1 | C12 | C13 | 132.1° | 145.0° |
| S1 | N1 | C12 | C50 | 113.6° | 100.2° |
| N1 | S1 | C6 | H61C | 63.8° | 65.0° |
| S1 | N1 | C12 | H12 | 10.4° | 22.5° |
| N1 | C12 | C13 | C50 | 116.9° | 118.7° |
| N1 | C12 | C13 | H12 | 119.4° | 122.5° |
| N1 | C12 | C50 | H12 | 119.2° | 122.6° |
| N1 | C12 | C13 | C14 | 127.9° | 93.9° |
| N1 | C12 | C50 | O3 | 50.6° | 77.6° |
| N1 | C12 | C50 | N2 | 129.7° | 102.4° |
| N1 | C12 | C13 | H131 | 112.1° | 147.9° |
| N1 | C12 | C13 | H132 | 6.8° | 24.2° |
| C13 | C12 | C50 | H12 | 121.3° | 118.7° |
| C12 | C13 | C14 | H131 | 120.0° | 118.2° |
| C12 | C13 | C14 | H132 | 121.1° | 118.1° |
| C12 | C13 | C14 | N2 | 8.3° | 25.5° |
| C13 | C12 | C50 | O3 | 170.2° | 163.7° |
| C13 | C12 | C50 | N2 | 10.2° | 16.3° |
| C13 | C12 | N1 | H1 | 12.1° | 35.0° |
| C12 | C13 | H131 | H132 | 121.2° | 123.8° |
| C12 | C13 | C14 | H141 | 111.7° | 144.4° |
| C12 | C13 | C14 | H142 | 130.2° | 93.6° |
| C50 | C12 | C13 | C14 | 11.0° | 24.9° |
| C12 | C50 | N2 | C14 | 5.3° | 0.4° |
| C12 | C50 | O3 | N2 | 179.6° | 180.0° |
| C12 | C50 | N2 | C15 | 174.4° | 179.6° |
| C50 | C12 | N1 | H1 | 126.4° | 79.7° |
| C50 | C12 | C13 | H131 | 131.1° | 93.3° |
| C50 | C12 | C13 | H132 | 110.1° | 142.9° |
| C13 | C14 | N2 | H141 | 120.0° | 118.9° |
| C13 | C14 | N2 | H142 | 121.9° | 119.0° |
| C13 | C14 | N2 | C50 | 2.0° | 17.1° |
| C13 | C14 | N2 | C15 | 178.3° | 163.0° |
| C14 | C13 | C12 | H12 | 112.7° | 143.6° |
| C14 | C13 | H131 | H132 | 121.1° | 123.7° |
| C13 | C14 | H141 | H142 | 122.0° | 122.0° |
| C14 | N2 | C50 | O3 | 175.1° | 179.6° |
| C14 | N2 | C50 | C15 | 179.7° | 179.9° |
| C14 | N2 | C15 | C21 | 125.6° | 90.0° |
| C14 | N2 | C15 | C22 | 55.9° | 89.7° |
| N2 | C14 | C13 | H131 | 128.3° | 92.7° |
| N2 | C14 | C13 | H132 | 112.8° | 143.6° |
| N2 | C14 | H141 | H142 | 122.1° | 122.1° |
| O3 | C50 | N2 | C15 | 5.2° | 0.4° |
| O3 | C50 | C12 | H12 | 68.5° | 45.0° |
| C50 | N2 | C15 | C21 | 54.7° | 90.1° |
| C50 | N2 | C15 | C22 | 123.8° | 90.3° |
| N2 | C50 | C12 | H12 | 111.1° | 135.0° |
| C50 | N2 | C14 | H141 | 118.0° | 136.0° |
| C50 | N2 | C14 | H142 | 123.9° | 101.9° |
| N2 | C15 | C21 | C22 | 178.5° | 179.7° |
| N2 | C15 | C21 | F1 | 0.9° | 0.0° |
| N2 | C15 | C21 | C24 | 179.2° | 180.0° |
| N2 | C15 | C22 | C26 | 179.3° | 180.0° |
| C15 | N2 | C14 | H141 | 61.7° | 44.1° |
| C15 | N2 | C14 | H142 | 56.4° | 78.0° |
| N2 | C15 | C22 | H22 | 0.7° | 0.0° |
| C15 | C21 | F1 | C24 | 179.9° | 180.0° |
| C21 | C15 | C22 | C26 | 0.8° | 0.3° |
| C15 | C21 | C24 | C27 | 0.4° | 0.1° |
| C21 | C15 | C22 | H22 | 179.2° | 179.7° |
| C15 | C21 | C24 | H24 | 179.6° | 180.0° |
| C22 | C15 | C21 | F1 | 179.4° | 179.7° |
| C22 | C15 | C21 | C24 | 0.6° | 0.3° |
| C15 | C22 | C26 | H22 | 180.0° | 180.0° |
| C15 | C22 | C26 | C27 | 0.8° | 0.1° |
| C15 | C22 | C26 | H26 | 179.2° | 180.0° |
| F1 | C21 | C24 | C27 | 179.7° | 180.0° |
| F1 | C21 | C24 | H24 | 0.3° | 0.0° |
| C21 | C24 | C27 | C26 | 0.3° | 0.2° |
| C21 | C24 | C27 | H24 | 180.0° | 180.0° |
| C21 | C24 | C27 | C28 | 178.8° | 180.0° |
| C22 | C26 | C27 | H26 | 180.0° | 179.9° |
| C22 | C26 | C27 | C24 | 0.5° | 0.2° |
| C22 | C26 | C27 | C28 | 178.9° | 180.0° |
| C26 | C27 | C24 | C28 | 178.5° | 179.8° |
| C26 | C27 | C28 | C7 | 38.2° | 99.9° |
| C26 | C27 | C28 | N3 | 88.9° | 140.0° |
| C27 | C26 | C22 | H22 | 179.2° | 179.9° |
| C26 | C27 | C24 | H24 | 179.7° | 179.8° |
| C26 | C27 | C28 | H28 | 152.8° | 20.1° |
| C24 | C27 | C28 | C7 | 143.4° | 80.3° |
| C24 | C27 | C28 | N3 | 89.5° | 39.8° |
| C24 | C27 | C26 | H26 | 179.5° | 179.8° |
| C24 | C27 | C28 | H28 | 28.8° | 159.7° |
| C27 | C28 | C7 | N3 | 126.2° | 120.0° |
| C27 | C28 | C7 | H28 | 115.8° | 120.0° |
| C27 | C28 | N3 | H28 | 116.5° | 120.0° |
| C27 | C28 | N3 | C11 | 64.4° | 56.0° |
| C27 | C28 | N3 | C10 | 68.9° | 180.0° |
| C28 | C27 | C24 | H24 | 1.2° | 0.0° |
| C28 | C27 | C26 | H26 | 1.1° | 0.1° |
| C27 | C28 | C7 | H71C | 160.2° | 60.1° |
| C27 | C28 | C7 | H72C | 79.9° | 180.0° |
| C27 | C28 | C7 | H73C | 40.1° | 60.0° |
| C7 | C28 | N3 | H28 | 115.0° | 120.0° |
| C7 | C28 | N3 | C11 | 64.2° | 176.1° |
| C7 | C28 | N3 | C10 | 162.6° | 60.0° |
| C28 | C7 | H71C | H72C | 120.0° | 119.9° |
| C28 | C7 | H71C | H73C | 120.0° | 120.0° |
| C28 | C7 | H72C | H73C | 120.0° | 120.0° |
| C28 | N3 | C11 | C10 | 135.5° | 124.0° |
| N3 | C28 | C7 | H71C | 34.0° | 60.0° |
| N3 | C28 | C7 | H72C | 154.0° | 59.9° |
| N3 | C28 | C7 | H73C | 86.0° | 180.0° |
| C28 | N3 | C11 | H111 | 1.6° | 60.0° |
| C28 | N3 | C11 | H112 | 118.4° | 180.0° |
| C28 | N3 | C11 | H113 | 121.5° | 60.0° |
| C28 | N3 | C10 | H101 | 34.0° | 60.0° |
| C28 | N3 | C10 | H102 | 86.0° | 180.0° |
| C28 | N3 | C10 | H103 | 154.0° | 60.0° |
| C11 | N3 | C28 | H28 | 179.2° | 64.0° |
| N3 | C11 | H111 | H112 | 120.0° | 120.0° |
| N3 | C11 | H111 | H113 | 120.0° | 120.0° |
| N3 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | N3 | C10 | H101 | 101.6° | 176.0° |
| C11 | N3 | C10 | H102 | 138.4° | 56.0° |
| C11 | N3 | C10 | H103 | 18.4° | 64.0° |
| C10 | N3 | C28 | H28 | 47.6° | 60.0° |
| C10 | N3 | C11 | H111 | 137.0° | 64.0° |
| C10 | N3 | C11 | H112 | 17.0° | 56.0° |
| C10 | N3 | C11 | H113 | 103.0° | 176.0° |
| N3 | C10 | H101 | H102 | 120.0° | 120.1° |
| N3 | C10 | H101 | H103 | 120.0° | 120.0° |
| N3 | C10 | H102 | H103 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H51C | C5 | C6 | H61C | 180.0° | 180.0° |
| H1 | N1 | C12 | H12 | 109.7° | 157.6° |
| H12 | C12 | C13 | H131 | 7.3° | 25.4° |
| H12 | C12 | C13 | H132 | 126.2° | 98.3° |
| H131 | C13 | C14 | H141 | 8.3° | 26.2° |
| H131 | C13 | C14 | H142 | 109.8° | 148.2° |
| H132 | C13 | C14 | H141 | 127.1° | 97.4° |
| H132 | C13 | C14 | H142 | 9.1° | 24.6° |
| H22 | C22 | C26 | H26 | 0.8° | 0.0° |
| H28 | C28 | C7 | H71C | 84.0° | 179.9° |
| H28 | C28 | C7 | H72C | 36.0° | 60.0° |
| H28 | C28 | C7 | H73C | 156.0° | 60.0° |
| H71C | C7 | H72C | H73C | 120.1° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
