I8D
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 | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | S1 | sing | 1.82Å | 1.80Å | |
| S1 | C10 | sing | 1.82Å | 1.80Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C11 | sing | 1.46Å | 1.47Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.4° | 119.9° |
| CL1 | C1 | C6 | 118.7° | 119.9° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C2 | C1 | C6 | 121.9° | 120.2° |
| C1 | C2 | H1 | 120.6° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | H1 | 120.6° | 120.0° |
| C2 | C3 | H2 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.7° |
| C3 | C4 | C7 | 120.0° | 120.1° |
| C4 | C3 | H2 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C5 | C4 | C7 | 120.2° | 120.1° |
| C4 | C5 | H3 | 119.7° | 120.1° |
| C5 | C6 | C1 | 118.9° | 120.1° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H4 | 120.6° | 119.9° |
| C4 | C7 | O1 | 118.7° | 120.0° |
| C4 | C7 | N1 | 119.8° | 120.0° |
| O1 | C7 | N1 | 121.5° | 120.0° |
| C7 | N1 | C8 | 124.8° | 119.7° |
| C7 | N1 | C11 | 118.8° | 119.6° |
| N1 | C8 | C9 | 110.1° | 109.5° |
| C8 | N1 | C11 | 116.3° | 120.7° |
| N1 | C8 | H6 | 109.3° | 109.5° |
| N1 | C8 | H5 | 109.3° | 109.5° |
| C8 | C9 | S1 | 112.5° | 108.8° |
| C9 | C8 | H6 | 109.3° | 109.5° |
| C9 | C8 | H5 | 109.3° | 109.4° |
| C8 | C9 | H7 | 108.7° | 109.6° |
| C8 | C9 | H8 | 108.7° | 109.6° |
| C9 | S1 | C10 | 98.2° | 102.3° |
| S1 | C9 | H7 | 108.7° | 109.6° |
| S1 | C9 | H8 | 108.7° | 109.6° |
| S1 | C10 | C11 | 112.3° | 108.8° |
| S1 | C10 | H9 | 108.8° | 109.5° |
| S1 | C10 | H10 | 108.8° | 109.7° |
| C10 | C11 | N1 | 112.2° | 109.4° |
| C11 | C10 | H9 | 108.7° | 109.6° |
| C11 | C10 | H10 | 108.7° | 109.6° |
| C10 | C11 | H12 | 108.8° | 109.4° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| C1 | C6 | H4 | 120.6° | 119.9° |
| N1 | C11 | H12 | 108.8° | 109.5° |
| N1 | C11 | H11 | 108.8° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.5° | 109.7° |
| H12 | C11 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C6 | 179.2° | 179.9° |
| CL1 | C1 | C2 | C3 | 180.0° | 179.7° |
| CL1 | C1 | C6 | C5 | 179.1° | 180.0° |
| CL1 | C1 | C6 | H4 | 0.9° | 0.0° |
| CL1 | C1 | C2 | H1 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 3.3° | 0.6° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 176.7° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 5.0° | 0.6° |
| C2 | C3 | C4 | C7 | 177.3° | 179.7° |
| C3 | C2 | C1 | C6 | 0.8° | 0.4° |
| C3 | C4 | C5 | C7 | 172.3° | 179.7° |
| C3 | C4 | C5 | C6 | 4.2° | 0.3° |
| C3 | C4 | C7 | O1 | 53.2° | 126.9° |
| C3 | C4 | C7 | N1 | 127.8° | 53.1° |
| C3 | C4 | C5 | H3 | 175.8° | 179.7° |
| C4 | C3 | C2 | H1 | 176.7° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C7 | O1 | 119.0° | 52.8° |
| C5 | C4 | C7 | N1 | 59.9° | 127.2° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C4 | C5 | C6 | H4 | 178.4° | 180.0° |
| C5 | C4 | C3 | H2 | 175.0° | 180.0° |
| C6 | C5 | C4 | C7 | 176.4° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C4 | C7 | O1 | N1 | 178.9° | 180.0° |
| C4 | C7 | N1 | C8 | 30.5° | 176.2° |
| C4 | C7 | N1 | C11 | 147.6° | 4.0° |
| C7 | C4 | C5 | H3 | 3.6° | 0.1° |
| C7 | C4 | C3 | H2 | 2.7° | 0.3° |
| O1 | C7 | N1 | C8 | 150.6° | 3.9° |
| O1 | C7 | N1 | C11 | 31.2° | 175.9° |
| C7 | N1 | C8 | C11 | 178.2° | 179.8° |
| C7 | N1 | C8 | C9 | 127.9° | 114.6° |
| C7 | N1 | C11 | C10 | 164.7° | 114.7° |
| C7 | N1 | C8 | H6 | 112.0° | 125.3° |
| C7 | N1 | C8 | H5 | 7.8° | 5.3° |
| C7 | N1 | C11 | H12 | 44.3° | 5.3° |
| C7 | N1 | C11 | H11 | 74.9° | 125.3° |
| N1 | C8 | C9 | H6 | 120.1° | 120.0° |
| N1 | C8 | C9 | H5 | 120.1° | 120.0° |
| N1 | C8 | C9 | S1 | 67.9° | 57.7° |
| C8 | N1 | C11 | C10 | 17.0° | 65.2° |
| N1 | C8 | H6 | H5 | 119.8° | 120.0° |
| N1 | C8 | C9 | H7 | 171.7° | 177.5° |
| N1 | C8 | C9 | H8 | 52.5° | 62.1° |
| C8 | N1 | C11 | H12 | 137.4° | 174.9° |
| C8 | N1 | C11 | H11 | 103.4° | 54.9° |
| C8 | C9 | S1 | H7 | 120.4° | 119.8° |
| C8 | C9 | S1 | H8 | 120.5° | 119.8° |
| C8 | C9 | S1 | C10 | 20.2° | 54.6° |
| C9 | C8 | N1 | C11 | 50.3° | 65.2° |
| C9 | C8 | H6 | H5 | 119.7° | 120.0° |
| C8 | C9 | H7 | H8 | 118.6° | 120.4° |
| C9 | S1 | C10 | C11 | 41.5° | 54.6° |
| S1 | C9 | C8 | H6 | 52.2° | 62.4° |
| S1 | C9 | C8 | H5 | 172.0° | 177.6° |
| C9 | S1 | C10 | H9 | 78.9° | 174.3° |
| C9 | S1 | C10 | H10 | 162.0° | 65.3° |
| S1 | C9 | H7 | H8 | 118.6° | 120.3° |
| S1 | C10 | C11 | H9 | 120.4° | 119.7° |
| S1 | C10 | C11 | H10 | 120.4° | 120.0° |
| S1 | C10 | C11 | N1 | 64.9° | 57.7° |
| S1 | C10 | H9 | H10 | 118.7° | 120.4° |
| C10 | S1 | C9 | H7 | 140.6° | 174.3° |
| C10 | S1 | C9 | H8 | 100.3° | 65.2° |
| S1 | C10 | C11 | H12 | 174.6° | 177.6° |
| S1 | C10 | C11 | H11 | 55.5° | 62.3° |
| C10 | C11 | N1 | H12 | 120.4° | 119.9° |
| C10 | C11 | N1 | H11 | 120.4° | 120.0° |
| C11 | C10 | H9 | H10 | 118.7° | 120.3° |
| C10 | C11 | H12 | H11 | 118.8° | 120.0° |
| C1 | C6 | C5 | H3 | 178.3° | 179.9° |
| C6 | C1 | C2 | H1 | 179.2° | 180.0° |
| C11 | N1 | C8 | H6 | 69.8° | 54.9° |
| C11 | N1 | C8 | H5 | 170.4° | 174.9° |
| N1 | C11 | C10 | H9 | 55.5° | 177.4° |
| N1 | C11 | C10 | H10 | 174.6° | 62.3° |
| N1 | C11 | H12 | H11 | 118.8° | 120.1° |
| H3 | C5 | C6 | H4 | 1.6° | 0.1° |
| H6 | C8 | C9 | H7 | 68.2° | 57.4° |
| H6 | C8 | C9 | H8 | 172.6° | 177.9° |
| H5 | C8 | C9 | H7 | 51.6° | 62.6° |
| H5 | C8 | C9 | H8 | 67.6° | 57.9° |
| H9 | C10 | C11 | H12 | 64.9° | 62.6° |
| H9 | C10 | C11 | H11 | 175.9° | 57.4° |
| H10 | C10 | C11 | H12 | 54.2° | 57.7° |
| H10 | C10 | C11 | H11 | 65.0° | 177.7° |
| H1 | C2 | C3 | H2 | 3.3° | 0.3° |
