898
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 | 1.70Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.43Å | Aromatic |
| S2 | C4 | sing | 1.76Å | 1.71Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | doub | 1.33Å | 1.34Å | |
| C6 | S1 | sing | 1.76Å | 1.73Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C12 | C50 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C50 | O3 | doub | 1.21Å | 1.22Å | |
| C50 | N2 | sing | 1.34Å | 1.34Å | |
| N2 | C15 | sing | 1.40Å | 1.42Å | |
| C15 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | F1 | sing | 1.35Å | 1.33Å | |
| C21 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | C8 | sing | 1.53Å | 1.54Å | |
| C28 | N3 | sing | 1.47Å | 1.51Å | |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| N3 | C7 | sing | 1.47Å | 1.49Å | |
| 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 | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 127.7° | 125.1° |
| CL1 | C1 | S2 | 118.8° | 125.1° |
| C2 | C1 | S2 | 113.5° | 109.8° |
| C1 | C2 | C3 | 112.3° | 115.0° |
| C1 | C2 | H2 | 123.9° | 122.5° |
| C1 | S2 | C4 | 92.4° | 91.0° |
| C2 | C3 | C4 | 111.1° | 114.7° |
| C3 | C2 | H2 | 123.8° | 122.5° |
| C2 | C3 | H3 | 124.5° | 122.6° |
| C3 | C4 | S2 | 110.7° | 109.4° |
| C3 | C4 | C5 | 125.2° | 125.3° |
| C4 | C3 | H3 | 124.5° | 122.7° |
| S2 | C4 | C5 | 124.1° | 125.3° |
| C4 | C5 | C6 | 126.7° | 120.0° |
| C4 | C5 | H51C | 116.6° | 120.0° |
| C5 | C6 | S1 | 118.1° | 120.0° |
| C6 | C5 | H51C | 116.7° | 120.0° |
| C5 | C6 | H61C | 120.9° | 120.0° |
| C6 | S1 | O2 | 107.6° | 106.4° |
| C6 | S1 | O1 | 105.5° | 106.4° |
| C6 | S1 | N1 | 112.3° | 107.2° |
| S1 | C6 | H61C | 120.9° | 120.0° |
| O2 | S1 | O1 | 120.2° | 123.2° |
| O2 | S1 | N1 | 101.5° | 106.4° |
| O1 | S1 | N1 | 109.8° | 106.4° |
| S1 | N1 | C12 | 125.0° | 120.0° |
| S1 | N1 | H1 | 104.6° | 120.0° |
| N1 | C12 | C13 | 113.0° | 110.5° |
| N1 | C12 | C50 | 112.2° | 110.5° |
| C12 | N1 | H1 | 104.6° | 120.0° |
| N1 | C12 | H12 | 103.4° | 110.5° |
| C13 | C12 | C50 | 103.0° | 104.2° |
| C12 | C13 | C14 | 104.3° | 101.7° |
| C13 | C12 | H12 | 112.4° | 110.4° |
| C12 | C13 | H131 | 111.2° | 110.9° |
| C12 | C13 | H132 | 112.3° | 111.0° |
| C12 | C50 | O3 | 127.6° | 124.9° |
| C12 | C50 | N2 | 108.6° | 110.1° |
| C50 | C12 | H12 | 113.2° | 110.6° |
| C13 | C14 | N2 | 103.6° | 105.5° |
| C14 | C13 | H131 | 111.2° | 111.0° |
| C14 | C13 | H132 | 112.3° | 111.0° |
| C13 | C14 | H141 | 111.5° | 110.2° |
| C13 | C14 | H142 | 112.7° | 110.3° |
| C14 | N2 | C50 | 113.4° | 111.3° |
| C14 | N2 | C15 | 123.2° | 124.4° |
| N2 | C14 | H141 | 111.5° | 110.2° |
| N2 | C14 | H142 | 112.7° | 110.2° |
| O3 | C50 | N2 | 123.9° | 125.0° |
| C50 | N2 | C15 | 123.3° | 124.3° |
| N2 | C15 | C21 | 121.6° | 120.0° |
| N2 | C15 | C22 | 117.9° | 120.1° |
| C21 | C15 | C22 | 120.5° | 119.8° |
| C15 | C21 | F1 | 120.3° | 120.1° |
| C15 | C21 | C24 | 122.1° | 119.9° |
| C15 | C22 | C26 | 117.8° | 120.0° |
| C15 | C22 | H22 | 121.1° | 119.9° |
| F1 | C21 | C24 | 117.6° | 120.0° |
| C21 | C24 | C27 | 118.0° | 120.0° |
| C21 | C24 | H24 | 121.0° | 119.9° |
| C22 | C26 | C27 | 120.8° | 120.1° |
| C26 | C22 | H22 | 121.1° | 120.1° |
| C22 | C26 | H26 | 119.6° | 119.9° |
| C26 | C27 | C24 | 120.8° | 120.2° |
| C26 | C27 | C28 | 120.7° | 119.9° |
| C27 | C26 | H26 | 119.6° | 120.0° |
| C24 | C27 | C28 | 118.5° | 119.9° |
| C27 | C24 | H24 | 121.0° | 120.0° |
| C27 | C28 | C8 | 111.0° | 109.5° |
| C27 | C28 | N3 | 111.7° | 109.5° |
| C27 | C28 | H28 | 107.7° | 109.5° |
| C8 | C28 | N3 | 111.7° | 109.5° |
| C8 | C28 | H28 | 107.6° | 109.4° |
| C28 | C8 | H81C | 109.5° | 109.5° |
| C28 | C8 | H82C | 109.5° | 109.5° |
| C28 | C8 | H83C | 109.5° | 109.5° |
| C28 | N3 | C9 | 113.5° | 111.0° |
| C28 | N3 | C7 | 117.3° | 111.0° |
| N3 | C28 | H28 | 106.9° | 109.5° |
| C9 | N3 | C7 | 110.0° | 111.0° |
| N3 | C9 | H91C | 109.5° | 109.5° |
| N3 | C9 | H92C | 109.4° | 109.5° |
| N3 | C9 | H93C | 109.5° | 109.5° |
| N3 | C7 | H71C | 109.5° | 109.5° |
| N3 | C7 | H72C | 109.5° | 109.5° |
| N3 | C7 | H73C | 109.5° | 109.5° |
| H131 | C13 | H132 | 105.5° | 110.9° |
| H141 | C14 | H142 | 105.1° | 110.3° |
| H81C | C8 | H82C | 109.4° | 109.5° |
| H81C | C8 | H83C | 109.4° | 109.4° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | S2 | 179.9° | 179.7° |
| CL1 | C1 | C2 | C3 | 179.7° | 180.0° |
| CL1 | C1 | S2 | C4 | 179.7° | 179.9° |
| CL1 | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | S2 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| S2 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | S2 | C4 | C3 | 0.2° | 0.3° |
| C1 | S2 | C4 | C5 | 179.3° | 179.9° |
| S2 | C1 | C2 | H2 | 179.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S2 | 0.1° | 0.3° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C4 | S2 | C5 | 179.1° | 179.7° |
| C3 | C4 | C5 | C6 | 169.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H51C | 10.6° | 0.0° |
| S2 | C4 | C5 | C6 | 11.6° | 0.3° |
| S2 | C4 | C3 | H3 | 179.9° | 179.7° |
| S2 | C4 | C5 | H51C | 168.4° | 179.7° |
| C4 | C5 | C6 | H51C | 180.0° | 179.9° |
| C4 | C5 | C6 | S1 | 178.8° | 180.0° |
| C5 | C4 | C3 | H3 | 0.9° | 0.0° |
| C4 | C5 | C6 | H61C | 1.2° | 0.1° |
| C5 | C6 | S1 | H61C | 180.0° | 179.9° |
| C5 | C6 | S1 | O2 | 136.7° | 131.5° |
| C5 | C6 | S1 | O1 | 7.2° | 1.4° |
| C5 | C6 | S1 | N1 | 112.4° | 115.0° |
| C6 | S1 | O2 | O1 | 120.6° | 123.0° |
| C6 | S1 | O2 | N1 | 118.1° | 114.1° |
| C6 | S1 | O1 | N1 | 121.2° | 114.1° |
| C6 | S1 | N1 | C12 | 47.2° | 65.0° |
| S1 | C6 | C5 | H51C | 1.2° | 0.0° |
| C6 | S1 | N1 | H1 | 167.2° | 115.0° |
| O2 | S1 | O1 | N1 | 117.1° | 122.9° |
| O2 | S1 | N1 | C12 | 161.9° | 48.6° |
| O2 | S1 | C6 | H61C | 43.2° | 48.6° |
| O2 | S1 | N1 | H1 | 78.1° | 131.5° |
| O1 | S1 | N1 | C12 | 69.8° | 178.5° |
| O1 | S1 | C6 | H61C | 172.8° | 178.5° |
| O1 | S1 | N1 | H1 | 50.1° | 1.4° |
| S1 | N1 | C12 | H1 | 120.0° | 179.9° |
| S1 | N1 | C12 | C13 | 138.2° | 145.0° |
| S1 | N1 | C12 | C50 | 105.9° | 100.2° |
| N1 | S1 | C6 | H61C | 67.6° | 65.0° |
| S1 | N1 | C12 | H12 | 16.4° | 22.5° |
| N1 | C12 | C13 | C50 | 121.3° | 118.7° |
| N1 | C12 | C13 | H12 | 116.5° | 122.5° |
| N1 | C12 | C50 | H12 | 116.5° | 122.6° |
| N1 | C12 | C13 | C14 | 147.5° | 93.9° |
| N1 | C12 | C50 | O3 | 36.8° | 77.5° |
| N1 | C12 | C50 | N2 | 143.5° | 102.4° |
| N1 | C12 | C13 | H131 | 92.5° | 148.0° |
| N1 | C12 | C13 | H132 | 25.6° | 24.2° |
| C13 | C12 | C50 | H12 | 121.7° | 118.7° |
| C12 | C13 | C14 | H131 | 120.0° | 118.1° |
| C12 | C13 | C14 | H132 | 121.9° | 118.1° |
| C12 | C13 | C14 | N2 | 22.1° | 25.5° |
| C13 | C12 | C50 | O3 | 158.6° | 163.8° |
| C13 | C12 | C50 | N2 | 21.7° | 16.3° |
| C13 | C12 | N1 | H1 | 18.2° | 35.1° |
| C12 | C13 | H131 | H132 | 122.1° | 123.8° |
| C12 | C13 | C14 | H141 | 98.0° | 144.4° |
| C12 | C13 | C14 | H142 | 144.2° | 93.6° |
| C50 | C12 | C13 | C14 | 26.2° | 24.8° |
| C12 | C50 | N2 | C14 | 7.9° | 0.4° |
| C12 | C50 | O3 | N2 | 179.7° | 180.0° |
| C12 | C50 | N2 | C15 | 170.9° | 179.6° |
| C50 | C12 | N1 | H1 | 134.1° | 79.7° |
| C50 | C12 | C13 | H131 | 146.2° | 93.3° |
| C50 | C12 | C13 | H132 | 95.7° | 142.9° |
| C13 | C14 | N2 | H141 | 120.0° | 119.0° |
| C13 | C14 | N2 | H142 | 122.2° | 119.1° |
| C13 | C14 | N2 | C50 | 9.2° | 17.1° |
| C13 | C14 | N2 | C15 | 171.9° | 163.0° |
| C14 | C13 | C12 | H12 | 96.0° | 143.6° |
| C14 | C13 | H131 | H132 | 122.1° | 123.9° |
| C13 | C14 | H141 | H142 | 122.4° | 122.0° |
| C14 | N2 | C50 | O3 | 172.3° | 179.6° |
| C14 | N2 | C50 | C15 | 178.9° | 179.9° |
| C14 | N2 | C15 | C21 | 132.1° | 90.0° |
| C14 | N2 | C15 | C22 | 47.6° | 89.7° |
| N2 | C14 | C13 | H131 | 142.1° | 92.6° |
| N2 | C14 | C13 | H132 | 99.9° | 143.6° |
| N2 | C14 | H141 | H142 | 122.3° | 122.0° |
| O3 | C50 | N2 | C15 | 8.8° | 0.4° |
| O3 | C50 | C12 | H12 | 79.7° | 45.1° |
| C50 | N2 | C15 | C21 | 49.1° | 90.1° |
| C50 | N2 | C15 | C22 | 131.2° | 90.2° |
| N2 | C50 | C12 | H12 | 100.0° | 134.9° |
| C50 | N2 | C14 | H141 | 110.8° | 136.0° |
| C50 | N2 | C14 | H142 | 131.3° | 102.0° |
| N2 | C15 | C21 | C22 | 179.7° | 179.7° |
| N2 | C15 | C21 | F1 | 0.4° | 0.0° |
| N2 | C15 | C21 | C24 | 179.4° | 180.0° |
| N2 | C15 | C22 | C26 | 179.9° | 180.0° |
| C15 | N2 | C14 | H141 | 68.1° | 44.1° |
| C15 | N2 | C14 | H142 | 49.8° | 77.9° |
| N2 | C15 | C22 | H22 | 0.1° | 0.0° |
| C15 | C21 | F1 | C24 | 179.8° | 180.0° |
| C21 | C15 | C22 | C26 | 0.2° | 0.3° |
| C15 | C21 | C24 | C27 | 0.3° | 0.0° |
| C21 | C15 | C22 | H22 | 179.8° | 179.7° |
| C15 | C21 | C24 | H24 | 179.8° | 180.0° |
| C22 | C15 | C21 | F1 | 179.9° | 179.7° |
| C22 | C15 | C21 | C24 | 0.3° | 0.3° |
| C15 | C22 | C26 | H22 | 180.0° | 180.0° |
| C15 | C22 | C26 | C27 | 0.7° | 0.0° |
| C15 | C22 | C26 | H26 | 179.3° | 180.0° |
| F1 | C21 | C24 | C27 | 179.9° | 180.0° |
| F1 | C21 | C24 | H24 | 0.1° | 0.0° |
| C21 | C24 | C27 | C26 | 0.2° | 0.2° |
| C21 | C24 | C27 | H24 | 180.0° | 180.0° |
| C21 | C24 | C27 | C28 | 179.7° | 180.0° |
| C22 | C26 | C27 | H26 | 180.0° | 180.0° |
| C22 | C26 | C27 | C24 | 0.7° | 0.2° |
| C22 | C26 | C27 | C28 | 179.2° | 180.0° |
| C26 | C27 | C24 | C28 | 179.9° | 179.8° |
| C26 | C27 | C28 | C8 | 127.7° | 105.4° |
| C26 | C27 | C28 | N3 | 106.9° | 134.5° |
| C27 | C26 | C22 | H22 | 179.3° | 179.9° |
| C26 | C27 | C24 | H24 | 179.7° | 179.8° |
| C26 | C27 | C28 | H28 | 10.2° | 14.5° |
| C24 | C27 | C28 | C8 | 52.3° | 74.3° |
| C24 | C27 | C28 | N3 | 73.1° | 45.7° |
| C24 | C27 | C26 | H26 | 179.3° | 179.8° |
| C24 | C27 | C28 | H28 | 169.9° | 165.7° |
| C27 | C28 | C8 | N3 | 125.3° | 120.1° |
| C27 | C28 | C8 | H28 | 117.6° | 120.0° |
| C27 | C28 | N3 | H28 | 117.5° | 120.0° |
| C27 | C28 | N3 | C9 | 59.0° | 176.3° |
| C27 | C28 | N3 | C7 | 70.9° | 59.8° |
| C28 | C27 | C24 | H24 | 0.3° | 0.0° |
| C28 | C27 | C26 | H26 | 0.8° | 0.0° |
| C27 | C28 | C8 | H81C | 121.9° | 60.0° |
| C27 | C28 | C8 | H82C | 1.9° | 60.0° |
| C27 | C28 | C8 | H83C | 118.1° | 180.0° |
| C8 | C28 | N3 | H28 | 117.5° | 119.9° |
| C8 | C28 | N3 | C9 | 176.0° | 56.2° |
| C8 | C28 | N3 | C7 | 54.1° | 179.8° |
| C28 | C8 | H81C | H82C | 120.0° | 120.0° |
| C28 | C8 | H81C | H83C | 120.0° | 120.0° |
| C28 | C8 | H82C | H83C | 120.0° | 120.1° |
| C28 | N3 | C9 | C7 | 133.5° | 124.0° |
| N3 | C28 | C8 | H81C | 3.5° | 60.0° |
| N3 | C28 | C8 | H82C | 123.5° | 180.0° |
| N3 | C28 | C8 | H83C | 116.5° | 59.9° |
| C28 | N3 | C9 | H91C | 1.4° | 53.7° |
| C28 | N3 | C9 | H92C | 118.6° | 173.7° |
| C28 | N3 | C9 | H93C | 121.4° | 66.3° |
| C28 | N3 | C7 | H71C | 33.8° | 60.0° |
| C28 | N3 | C7 | H72C | 86.2° | 180.0° |
| C28 | N3 | C7 | H73C | 153.8° | 60.0° |
| C9 | N3 | C28 | H28 | 58.5° | 63.7° |
| N3 | C9 | H91C | H92C | 120.0° | 120.0° |
| N3 | C9 | H91C | H93C | 120.0° | 120.0° |
| N3 | C9 | H92C | H93C | 120.0° | 120.0° |
| C9 | N3 | C7 | H71C | 97.8° | 176.0° |
| C9 | N3 | C7 | H72C | 142.2° | 56.0° |
| C9 | N3 | C7 | H73C | 22.3° | 64.0° |
| C7 | N3 | C28 | H28 | 171.6° | 60.3° |
| C7 | N3 | C9 | H91C | 134.9° | 70.2° |
| C7 | N3 | C9 | H92C | 14.9° | 49.7° |
| C7 | N3 | C9 | H93C | 105.1° | 169.7° |
| N3 | C7 | H71C | H72C | 120.0° | 120.0° |
| N3 | C7 | H71C | H73C | 120.0° | 120.0° |
| N3 | C7 | H72C | H73C | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H51C | C5 | C6 | H61C | 178.8° | 180.0° |
| H1 | N1 | C12 | H12 | 103.6° | 157.6° |
| H12 | C12 | C13 | H131 | 24.0° | 25.5° |
| H12 | C12 | C13 | H132 | 142.1° | 98.3° |
| H131 | C13 | C14 | H141 | 22.0° | 26.3° |
| H131 | C13 | C14 | H142 | 95.8° | 148.3° |
| H132 | C13 | C14 | H141 | 140.1° | 97.5° |
| H132 | C13 | C14 | H142 | 22.2° | 24.5° |
| H22 | C22 | C26 | H26 | 0.7° | 0.0° |
| H28 | C28 | C8 | H81C | 120.5° | 180.0° |
| H28 | C28 | C8 | H82C | 119.5° | 60.0° |
| H28 | C28 | C8 | H83C | 0.5° | 60.0° |
| H81C | C8 | H82C | H83C | 120.0° | 119.9° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
