MS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C17 | sing | 1.53Å | 1.55Å | |
| C | H1 | sing | 1.09Å | 1.12Å | |
| C | H2 | sing | 1.09Å | 1.12Å | |
| C | H3 | sing | 1.09Å | 1.11Å | |
| BR1 | C1 | sing | 1.89Å | 1.87Å | |
| C1 | C2A | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2B | sing | 1.38Å | 1.41Å | Aromatic |
| C2A | C3A | sing | 1.38Å | 1.40Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C3A | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C4 | C3B | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C3B | C2B | doub | 1.38Å | 1.42Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | sing | 1.47Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | H99 | sing | 0.97Å | 1.00Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | C9A | sing | 1.53Å | 1.56Å | |
| C8 | C17 | sing | 1.53Å | 1.57Å | |
| C8 | S9B | sing | 1.81Å | 1.82Å | |
| C9A | CL15 | sing | 1.80Å | 1.76Å | |
| C9A | CL16 | sing | 1.80Å | 1.74Å | |
| C9A | C17 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| O9B | S9B | doub | 1.42Å | 1.46Å | |
| S9B | C12 | sing | 1.81Å | 1.81Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C | H1 | 118.1° | 109.5° |
| C17 | C | H2 | 109.1° | 109.5° |
| C17 | C | H3 | 109.1° | 109.4° |
| C | C17 | C8 | 118.1° | 117.5° |
| C | C17 | C9A | 118.8° | 117.5° |
| C | C17 | H17 | 91.9° | 115.5° |
| H1 | C | H2 | 109.1° | 109.5° |
| H1 | C | H3 | 109.1° | 109.5° |
| H2 | C | H3 | 101.0° | 109.4° |
| BR1 | C1 | C2A | 120.1° | 120.0° |
| BR1 | C1 | C2B | 120.0° | 120.0° |
| C2A | C1 | C2B | 119.9° | 120.0° |
| C1 | C2A | C3A | 120.1° | 120.0° |
| C1 | C2A | H2A | 120.1° | 120.0° |
| C1 | C2B | C3B | 120.3° | 120.0° |
| C1 | C2B | H2B | 119.4° | 120.0° |
| C3A | C2A | H2A | 119.7° | 120.0° |
| C2A | C3A | C4 | 120.7° | 120.0° |
| C2A | C3A | H3A | 118.8° | 120.0° |
| C4 | C3A | H3A | 120.5° | 120.0° |
| C3A | C4 | C3B | 118.9° | 120.0° |
| C3A | C4 | C5 | 119.5° | 120.0° |
| C3B | C4 | C5 | 121.6° | 120.0° |
| C4 | C3B | C2B | 120.1° | 120.0° |
| C4 | C3B | H3B | 119.7° | 120.0° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C4 | C5 | N1 | 107.3° | 109.5° |
| C4 | C5 | H5 | 112.5° | 109.5° |
| C2B | C3B | H3B | 120.2° | 120.0° |
| C3B | C2B | H2B | 120.3° | 120.0° |
| C6 | C5 | N1 | 111.5° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | H61 | 108.1° | 109.5° |
| C5 | C6 | H62 | 112.7° | 109.4° |
| C5 | C6 | H63 | 112.8° | 109.4° |
| N1 | C5 | H5 | 109.1° | 109.4° |
| C5 | N1 | C7 | 120.3° | 120.0° |
| C5 | N1 | H99 | 119.8° | 120.0° |
| H61 | C6 | H62 | 112.7° | 109.5° |
| H61 | C6 | H63 | 112.7° | 109.5° |
| H62 | C6 | H63 | 97.7° | 109.5° |
| C7 | N1 | H99 | 120.0° | 120.0° |
| N1 | C7 | O1 | 124.9° | 120.0° |
| N1 | C7 | C8 | 116.4° | 120.0° |
| O1 | C7 | C8 | 118.7° | 120.1° |
| C7 | C8 | C9A | 118.0° | 117.5° |
| C7 | C8 | C17 | 118.3° | 117.5° |
| C7 | C8 | S9B | 112.2° | 115.5° |
| C9A | C8 | C17 | 59.4° | 60.0° |
| C9A | C8 | S9B | 120.7° | 117.5° |
| C8 | C9A | CL15 | 120.1° | 117.5° |
| C8 | C9A | CL16 | 117.1° | 117.5° |
| C8 | C9A | C17 | 60.7° | 60.0° |
| C17 | C8 | S9B | 118.9° | 117.5° |
| C8 | C17 | C9A | 59.9° | 60.0° |
| C8 | C17 | H17 | 135.4° | 117.5° |
| C8 | S9B | O9B | 105.3° | 109.5° |
| C8 | S9B | C12 | 101.4° | 103.0° |
| CL15 | C9A | CL16 | 114.0° | 115.5° |
| CL15 | C9A | C17 | 114.4° | 117.5° |
| CL16 | C9A | C17 | 120.5° | 117.5° |
| C9A | C17 | H17 | 134.7° | 117.6° |
| O9B | S9B | C12 | 106.9° | 109.5° |
| S9B | C12 | H121 | 101.4° | 109.5° |
| S9B | C12 | H122 | 115.2° | 109.5° |
| S9B | C12 | H123 | 115.2° | 109.5° |
| H121 | C12 | H122 | 115.4° | 109.5° |
| H121 | C12 | H123 | 115.4° | 109.5° |
| H122 | C12 | H123 | 95.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C | H1 | H2 | 125.2° | 120.0° |
| C17 | C | H1 | H3 | 125.3° | 120.0° |
| C17 | C | H2 | H3 | 114.9° | 119.9° |
| C | C17 | C8 | C7 | 143.7° | 145.0° |
| C | C17 | C9A | C8 | 107.5° | 107.5° |
| C | C17 | C8 | H17 | 126.4° | 145.0° |
| C | C17 | C8 | S9B | 1.7° | 0.1° |
| C | C17 | C9A | CL15 | 140.3° | 145.0° |
| C | C17 | C9A | CL16 | 1.5° | 0.0° |
| C | C17 | C9A | H17 | 126.7° | 145.1° |
| H1 | C | H2 | H3 | 114.8° | 120.1° |
| H1 | C | C17 | C8 | 180.0° | 60.0° |
| H1 | C | C17 | C9A | 110.9° | 8.6° |
| H1 | C | C17 | H17 | 34.4° | 154.4° |
| H2 | C | C17 | C8 | 54.8° | 180.0° |
| H2 | C | C17 | C9A | 123.9° | 111.4° |
| H2 | C | C17 | H17 | 90.8° | 34.3° |
| H3 | C | C17 | C8 | 54.8° | 60.1° |
| H3 | C | C17 | C9A | 14.4° | 128.6° |
| H3 | C | C17 | H17 | 159.7° | 85.6° |
| BR1 | C1 | C2A | C2B | 179.4° | 179.7° |
| BR1 | C1 | C2A | C3A | 179.9° | 180.0° |
| BR1 | C1 | C2A | H2A | 0.0° | 0.1° |
| BR1 | C1 | C2B | C3B | 180.0° | 179.7° |
| BR1 | C1 | C2B | H2B | 0.0° | 0.0° |
| C1 | C2A | C3A | H2A | 180.0° | 179.9° |
| C1 | C2A | C3A | C4 | 0.5° | 0.0° |
| C1 | C2A | C3A | H3A | 179.5° | 180.0° |
| C2A | C1 | C2B | C3B | 0.6° | 0.6° |
| C2A | C1 | C2B | H2B | 179.4° | 179.7° |
| C2B | C1 | C2A | C3A | 0.7° | 0.3° |
| C2B | C1 | C2A | H2A | 179.3° | 179.7° |
| C1 | C2B | C3B | C4 | 0.3° | 0.6° |
| C1 | C2B | C3B | H2B | 180.0° | 179.7° |
| C1 | C2B | C3B | H3B | 179.7° | 179.7° |
| C2A | C3A | C4 | H3A | 180.0° | 180.0° |
| C2A | C3A | C4 | C3B | 0.2° | 0.0° |
| C2A | C3A | C4 | C5 | 179.8° | 180.0° |
| H2A | C2A | C3A | C4 | 179.5° | 180.0° |
| H2A | C2A | C3A | H3A | 0.5° | 0.0° |
| C3A | C4 | C3B | C5 | 180.0° | 180.0° |
| C3A | C4 | C3B | C2B | 0.1° | 0.3° |
| C3A | C4 | C3B | H3B | 179.9° | 180.0° |
| C3A | C4 | C5 | C6 | 78.5° | 100.9° |
| C3A | C4 | C5 | N1 | 41.9° | 139.2° |
| C3A | C4 | C5 | H5 | 161.9° | 19.2° |
| H3A | C3A | C4 | C3B | 179.8° | 180.0° |
| H3A | C3A | C4 | C5 | 0.2° | 0.0° |
| C4 | C3B | C2B | H3B | 180.0° | 179.7° |
| C4 | C3B | C2B | H2B | 179.7° | 179.7° |
| C3B | C4 | C5 | C6 | 101.5° | 79.1° |
| C3B | C4 | C5 | N1 | 138.1° | 40.9° |
| C3B | C4 | C5 | H5 | 18.0° | 160.8° |
| C5 | C4 | C3B | C2B | 179.9° | 179.7° |
| C5 | C4 | C3B | H3B | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 117.7° | 120.0° |
| C4 | C5 | C6 | H5 | 122.2° | 120.1° |
| C4 | C5 | N1 | H5 | 122.2° | 120.0° |
| C4 | C5 | C6 | H61 | 180.0° | 180.0° |
| C4 | C5 | C6 | H62 | 54.7° | 60.0° |
| C4 | C5 | C6 | H63 | 54.7° | 60.0° |
| C4 | C5 | N1 | C7 | 93.4° | 156.9° |
| C4 | C5 | N1 | H99 | 85.6° | 23.1° |
| H3B | C3B | C2B | H2B | 0.3° | 0.0° |
| C6 | C5 | N1 | H5 | 119.6° | 120.0° |
| C5 | C6 | H61 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H63 | 125.3° | 119.9° |
| C5 | C6 | H62 | H63 | 118.7° | 120.0° |
| C6 | C5 | N1 | C7 | 148.4° | 83.1° |
| C6 | C5 | N1 | H99 | 32.6° | 96.9° |
| N1 | C5 | C6 | H61 | 62.3° | 60.0° |
| N1 | C5 | C6 | H62 | 172.4° | 180.0° |
| N1 | C5 | C6 | H63 | 63.0° | 60.0° |
| C5 | N1 | C7 | H99 | 179.0° | 180.0° |
| C5 | N1 | C7 | O1 | 0.3° | 5.0° |
| C5 | N1 | C7 | C8 | 178.0° | 175.0° |
| H5 | C5 | C6 | H61 | 57.8° | 60.0° |
| H5 | C5 | C6 | H62 | 67.5° | 60.0° |
| H5 | C5 | C6 | H63 | 176.9° | 179.9° |
| H5 | C5 | N1 | C7 | 28.8° | 36.9° |
| H5 | C5 | N1 | H99 | 152.2° | 143.1° |
| H61 | C6 | H62 | H63 | 118.6° | 120.1° |
| N1 | C7 | O1 | C8 | 178.2° | 180.0° |
| N1 | C7 | C8 | C9A | 122.7° | 72.4° |
| N1 | C7 | C8 | C17 | 54.3° | 141.0° |
| N1 | C7 | C8 | S9B | 90.1° | 73.4° |
| H99 | N1 | C7 | O1 | 179.3° | 175.0° |
| H99 | N1 | C7 | C8 | 1.0° | 5.0° |
| O1 | C7 | C8 | C9A | 59.0° | 107.7° |
| O1 | C7 | C8 | C17 | 127.4° | 39.0° |
| O1 | C7 | C8 | S9B | 88.2° | 106.6° |
| C7 | C8 | C9A | C17 | 108.1° | 107.4° |
| C7 | C8 | C9A | S9B | 144.3° | 145.0° |
| C7 | C8 | C17 | S9B | 142.0° | 145.0° |
| C7 | C8 | C9A | CL15 | 5.2° | 0.0° |
| C7 | C8 | C9A | CL16 | 140.4° | 145.0° |
| C7 | C8 | C17 | H17 | 17.3° | 0.0° |
| C7 | C8 | S9B | O9B | 62.1° | 58.8° |
| C7 | C8 | S9B | C12 | 49.2° | 57.6° |
| C9A | C8 | C17 | S9B | 110.5° | 107.5° |
| C8 | C9A | CL15 | CL16 | 146.6° | 145.7° |
| C8 | C9A | CL15 | C17 | 69.1° | 68.6° |
| C8 | C9A | CL16 | C17 | 70.3° | 68.7° |
| C9A | C8 | C17 | H17 | 124.8° | 107.6° |
| C9A | C8 | S9B | O9B | 151.6° | 155.4° |
| C9A | C8 | S9B | C12 | 97.1° | 88.1° |
| C17 | C8 | S9B | O9B | 82.0° | 86.8° |
| C17 | C8 | S9B | C12 | 166.7° | 156.8° |
| S9B | C8 | C9A | CL15 | 149.5° | 145.0° |
| S9B | C8 | C9A | CL16 | 3.9° | 0.0° |
| S9B | C8 | C17 | H17 | 124.7° | 144.9° |
| C8 | S9B | O9B | C12 | 107.3° | 112.2° |
| C8 | S9B | C12 | H121 | 180.0° | 62.9° |
| C8 | S9B | C12 | H122 | 54.7° | 177.1° |
| C8 | S9B | C12 | H123 | 54.7° | 57.1° |
| CL15 | C9A | CL16 | C17 | 142.0° | 145.7° |
| CL15 | C9A | C17 | H17 | 13.6° | 0.0° |
| CL16 | C9A | C17 | H17 | 128.3° | 145.1° |
| O9B | S9B | C12 | H121 | 70.0° | 179.3° |
| O9B | S9B | C12 | H122 | 55.3° | 60.7° |
| O9B | S9B | C12 | H123 | 164.8° | 59.3° |
| S9B | C12 | H121 | H122 | 125.2° | 120.0° |
| S9B | C12 | H121 | H123 | 125.2° | 120.0° |
| S9B | C12 | H122 | H123 | 121.1° | 120.0° |
| H121 | C12 | H122 | H123 | 121.3° | 120.0° |
