JST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C8 | sing | 1.80Å | 1.83Å | |
| S1 | C9 | sing | 1.75Å | 1.74Å | |
| CL1 | C3 | sing | 1.72Å | 1.73Å | |
| N1 | N2 | sing | 1.35Å | 1.42Å | |
| N1 | C7 | doub | 1.30Å | 1.30Å | |
| N2 | C9 | sing | 1.37Å | 1.37Å | |
| N2 | HN2 | sing | 1.02Å | 1.02Å | |
| N3 | C9 | doub | 1.29Å | 1.33Å | |
| N3 | C10 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.49Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.10Å | 1.11Å | |
| C11 | C12 | sing | 1.50Å | 1.33Å | |
| C11 | H111 | sing | 1.10Å | 1.11Å | |
| C11 | H112 | sing | 1.10Å | 1.12Å | |
| C12 | C13 | doub | 1.34Å | 82.17Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C13 | H132 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | S1 | C9 | 96.0° | 97.2° |
| S1 | C8 | C7 | 111.2° | 109.9° |
| S1 | C8 | H82 | 111.5° | 109.9° |
| S1 | C8 | H81 | 111.6° | 109.4° |
| S1 | C9 | N2 | 119.2° | 117.9° |
| S1 | C9 | N3 | 120.9° | 117.1° |
| CL1 | C3 | C2 | 119.2° | 120.0° |
| CL1 | C3 | C4 | 119.4° | 120.0° |
| N2 | N1 | C7 | 118.1° | 118.4° |
| N1 | N2 | C9 | 125.6° | 128.7° |
| N1 | N2 | HN2 | 106.6° | 114.2° |
| N1 | C7 | C6 | 117.4° | 118.0° |
| N1 | C7 | C8 | 120.6° | 124.2° |
| C9 | N2 | HN2 | 106.5° | 116.6° |
| N2 | C9 | N3 | 119.9° | 124.9° |
| C9 | N3 | C10 | 124.6° | 114.5° |
| N3 | C10 | C11 | 112.3° | 109.8° |
| N3 | C10 | H101 | 111.2° | 108.6° |
| N3 | C10 | H102 | 111.2° | 109.5° |
| C2 | C1 | C6 | 122.3° | 119.7° |
| C2 | C1 | H1 | 118.6° | 119.4° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | H2 | 120.9° | 119.2° |
| C6 | C1 | H1 | 119.1° | 120.9° |
| C1 | C6 | C5 | 116.2° | 120.5° |
| C1 | C6 | C7 | 124.9° | 119.7° |
| C3 | C2 | H2 | 119.8° | 120.8° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.9° |
| C5 | C4 | H4 | 121.3° | 119.1° |
| C4 | C5 | C6 | 122.5° | 119.7° |
| C4 | C5 | H5 | 118.4° | 119.4° |
| C6 | C5 | H5 | 119.1° | 120.9° |
| C5 | C6 | C7 | 118.8° | 119.7° |
| C6 | C7 | C8 | 122.0° | 117.8° |
| C7 | C8 | H82 | 111.5° | 108.6° |
| C7 | C8 | H81 | 111.6° | 110.5° |
| H82 | C8 | H81 | 98.9° | 108.5° |
| C11 | C10 | H101 | 111.1° | 109.7° |
| C11 | C10 | H102 | 111.1° | 111.3° |
| C10 | C11 | C12 | 124.3° | 112.2° |
| C10 | C11 | H111 | 107.0° | 108.9° |
| C10 | C11 | H112 | 107.0° | 109.8° |
| H101 | C10 | H102 | 99.2° | 107.8° |
| C12 | C11 | H111 | 107.0° | 108.0° |
| C12 | C11 | H112 | 107.0° | 110.8° |
| C11 | C12 | C13 | 110.2° | 124.0° |
| C11 | C12 | H12 | 70.7° | 117.4° |
| H111 | C11 | H112 | 102.7° | 106.9° |
| C13 | C12 | H12 | 179.1° | 118.6° |
| C12 | C13 | H131 | 179.1° | 120.4° |
| C12 | C13 | H132 | 110.3° | 121.6° |
| H131 | C13 | H132 | 70.6° | 118.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | C7 | N1 | 45.7° | 42.8° |
| C8 | S1 | C9 | N2 | 24.5° | 30.5° |
| C8 | S1 | C9 | N3 | 156.0° | 150.3° |
| S1 | C8 | C7 | C6 | 133.9° | 140.0° |
| S1 | C8 | C7 | H82 | 125.2° | 120.2° |
| S1 | C8 | C7 | H81 | 125.3° | 120.9° |
| S1 | C8 | H82 | H81 | 117.5° | 119.6° |
| S1 | C9 | N2 | N1 | 17.4° | 4.6° |
| S1 | C9 | N2 | N3 | 179.5° | 179.2° |
| S1 | C9 | N2 | HN2 | 142.7° | 176.1° |
| S1 | C9 | N3 | C10 | 50.2° | 0.4° |
| C9 | S1 | C8 | C7 | 52.0° | 49.1° |
| C9 | S1 | C8 | H82 | 73.2° | 70.4° |
| C9 | S1 | C8 | H81 | 177.3° | 170.6° |
| CL1 | C3 | C2 | C1 | 179.8° | 180.0° |
| CL1 | C3 | C2 | C4 | 179.8° | 180.0° |
| CL1 | C3 | C2 | H2 | 0.1° | 0.1° |
| CL1 | C3 | C4 | C5 | 179.8° | 180.0° |
| CL1 | C3 | C4 | H4 | 0.2° | 0.1° |
| N1 | N2 | C9 | HN2 | 125.3° | 171.6° |
| N1 | N2 | C9 | N3 | 162.1° | 174.6° |
| N2 | N1 | C7 | C6 | 179.6° | 179.3° |
| N2 | N1 | C7 | C8 | 0.0° | 3.5° |
| C7 | N1 | N2 | C9 | 36.8° | 24.5° |
| C7 | N1 | N2 | HN2 | 162.1° | 163.8° |
| N1 | C7 | C6 | C1 | 125.1° | 147.3° |
| N1 | C7 | C6 | C5 | 55.3° | 32.6° |
| N1 | C7 | C6 | C8 | 179.6° | 177.3° |
| N1 | C7 | C8 | H82 | 79.5° | 77.4° |
| N1 | C7 | C8 | H81 | 171.0° | 163.7° |
| N2 | C9 | N3 | C10 | 129.3° | 179.6° |
| HN2 | N2 | C9 | N3 | 36.8° | 3.1° |
| C9 | N3 | C10 | C11 | 161.6° | 179.9° |
| C9 | N3 | C10 | H101 | 73.2° | 60.0° |
| C9 | N3 | C10 | H102 | 36.4° | 57.5° |
| N3 | C10 | C11 | H101 | 125.3° | 119.3° |
| N3 | C10 | C11 | H102 | 125.3° | 121.4° |
| N3 | C10 | H101 | H102 | 117.1° | 118.6° |
| N3 | C10 | C11 | C12 | 179.9° | 60.7° |
| N3 | C10 | C11 | H111 | 54.6° | 179.8° |
| N3 | C10 | C11 | H112 | 54.9° | 63.1° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 55.3° | 30.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | C7 | 0.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C7 | C8 | 124.3° | 150.0° |
| H5 | C5 | C6 | C7 | 0.3° | 0.0° |
| C6 | C7 | C8 | H82 | 100.9° | 99.8° |
| C6 | C7 | C8 | H81 | 8.6° | 19.1° |
| C7 | C8 | H82 | H81 | 117.5° | 120.2° |
| C11 | C10 | H101 | H102 | 117.0° | 121.4° |
| C10 | C11 | C12 | H111 | 125.3° | 120.1° |
| C10 | C11 | C12 | H112 | 125.3° | 123.2° |
| C10 | C11 | H111 | H112 | 112.4° | 118.6° |
| C10 | C11 | C12 | C13 | 148.2° | 119.9° |
| C10 | C11 | C12 | H12 | 31.7° | 60.8° |
| H101 | C10 | C11 | C12 | 54.9° | 180.0° |
| H101 | C10 | C11 | H111 | 179.8° | 60.5° |
| H101 | C10 | C11 | H112 | 70.4° | 56.2° |
| H102 | C10 | C11 | C12 | 54.6° | 60.8° |
| H102 | C10 | C11 | H111 | 70.7° | 58.8° |
| H102 | C10 | C11 | H112 | 179.8° | 175.5° |
| C12 | C11 | H111 | H112 | 112.4° | 119.3° |
| C11 | C12 | C13 | H12 | 178.7° | 179.3° |
| C11 | C12 | C13 | H131 | 1.3° | 179.7° |
| C11 | C12 | C13 | H132 | 180.0° | 0.5° |
| H111 | C11 | C12 | C13 | 86.5° | 120.0° |
| H111 | C11 | C12 | H12 | 93.6° | 59.3° |
| H112 | C11 | C12 | C13 | 23.0° | 3.3° |
| H112 | C11 | C12 | H12 | 157.0° | 176.1° |
| C12 | C13 | H131 | H132 | 178.7° | 179.9° |
| H12 | C12 | C13 | H131 | 180.0° | 0.4° |
| H12 | C12 | C13 | H132 | 1.3° | 179.8° |
