34C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.71Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | HC21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | HC41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | O1 | sing | 1.36Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.58Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | O2 | doub | 1.21Å | 1.18Å | |
| C8 | O3 | sing | 1.34Å | 1.28Å | |
| C9 | C10 | sing | 1.53Å | 1.42Å | |
| C9 | O1 | sing | 1.43Å | 1.45Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.30Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| O3 | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 117.9° | 120.1° |
| CL1 | C1 | C6 | 120.5° | 120.0° |
| C2 | C1 | C6 | 121.5° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C1 | C2 | HC21 | 118.8° | 120.0° |
| C1 | C6 | C5 | 118.3° | 119.9° |
| C1 | C6 | O1 | 117.0° | 120.1° |
| C3 | C2 | HC21 | 121.3° | 119.9° |
| C2 | C3 | C4 | 118.7° | 120.1° |
| C2 | C3 | C7 | 120.2° | 120.0° |
| C4 | C3 | C7 | 121.1° | 119.9° |
| C3 | C4 | C5 | 122.4° | 120.0° |
| C3 | C4 | HC41 | 120.2° | 120.0° |
| C3 | C7 | C8 | 115.0° | 109.5° |
| C3 | C7 | HC71 | 110.2° | 109.5° |
| C3 | C7 | HC72 | 110.2° | 109.5° |
| C5 | C4 | HC41 | 117.4° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | HC51 | 118.9° | 120.0° |
| C6 | C5 | HC51 | 121.8° | 120.0° |
| C5 | C6 | O1 | 124.8° | 120.1° |
| C6 | O1 | C9 | 119.0° | 106.8° |
| C8 | C7 | HC71 | 110.2° | 109.5° |
| C8 | C7 | HC72 | 110.2° | 109.4° |
| C7 | C8 | O2 | 126.2° | 119.9° |
| C7 | C8 | O3 | 119.1° | 120.0° |
| HC71 | C7 | HC72 | 100.1° | 109.4° |
| O2 | C8 | O3 | 114.7° | 120.1° |
| C8 | O3 | HXT | 119.1° | 119.9° |
| C10 | C9 | O1 | 108.1° | 109.5° |
| C10 | C9 | HC91 | 112.7° | 109.5° |
| C10 | C9 | HC92 | 112.7° | 109.5° |
| C9 | C10 | C11 | 125.4° | 109.5° |
| C9 | C10 | H101 | 106.6° | 109.5° |
| C9 | C10 | H102 | 106.6° | 109.5° |
| O1 | C9 | HC91 | 112.7° | 109.5° |
| O1 | C9 | HC92 | 112.7° | 109.5° |
| HC91 | C9 | HC92 | 97.8° | 109.4° |
| C11 | C10 | H101 | 106.5° | 109.5° |
| C11 | C10 | H102 | 106.6° | 109.5° |
| C10 | C11 | H111 | 125.4° | 109.5° |
| C10 | C11 | H112 | 106.6° | 109.4° |
| C10 | C11 | H113 | 106.6° | 109.5° |
| H101 | C10 | H102 | 103.0° | 109.4° |
| H111 | C11 | H112 | 106.6° | 109.5° |
| H111 | C11 | H113 | 106.5° | 109.5° |
| H112 | C11 | H113 | 103.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C6 | 179.6° | 179.4° |
| CL1 | C1 | C2 | C3 | 179.8° | 180.0° |
| CL1 | C1 | C2 | HC21 | 0.2° | 0.3° |
| CL1 | C1 | C6 | C5 | 179.7° | 180.0° |
| CL1 | C1 | C6 | O1 | 0.8° | 0.3° |
| C1 | C2 | C3 | HC21 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C1 | C2 | C3 | C7 | 178.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C2 | C1 | C6 | O1 | 178.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.6° |
| C6 | C1 | C2 | HC21 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C1 | C6 | C5 | O1 | 179.4° | 179.7° |
| C1 | C6 | C5 | HC51 | 179.4° | 179.7° |
| C1 | C6 | O1 | C9 | 179.5° | 179.7° |
| C2 | C3 | C4 | C7 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | HC41 | 179.6° | 179.9° |
| C2 | C3 | C7 | C8 | 93.9° | 90.0° |
| C2 | C3 | C7 | HC71 | 140.8° | 30.0° |
| C2 | C3 | C7 | HC72 | 31.3° | 150.0° |
| HC21 | C2 | C3 | C4 | 179.7° | 180.0° |
| HC21 | C2 | C3 | C7 | 1.4° | 0.1° |
| C3 | C4 | C5 | HC41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | HC51 | 180.0° | 180.0° |
| C4 | C3 | C7 | C8 | 85.0° | 90.0° |
| C4 | C3 | C7 | HC71 | 40.2° | 150.0° |
| C4 | C3 | C7 | HC72 | 149.8° | 30.0° |
| C7 | C3 | C4 | C5 | 178.5° | 180.0° |
| C7 | C3 | C4 | HC41 | 1.5° | 0.0° |
| C3 | C7 | C8 | HC71 | 125.2° | 120.1° |
| C3 | C7 | C8 | HC72 | 125.2° | 120.0° |
| C3 | C7 | HC71 | HC72 | 116.1° | 120.1° |
| C3 | C7 | C8 | O2 | 86.2° | 0.0° |
| C3 | C7 | C8 | O3 | 92.5° | 180.0° |
| C4 | C5 | C6 | HC51 | 179.9° | 180.0° |
| C4 | C5 | C6 | O1 | 178.8° | 180.0° |
| HC41 | C4 | C5 | C6 | 179.9° | 179.9° |
| HC41 | C4 | C5 | HC51 | 0.0° | 0.0° |
| C5 | C6 | O1 | C9 | 0.1° | 0.0° |
| HC51 | C5 | C6 | O1 | 1.2° | 0.0° |
| C6 | O1 | C9 | C10 | 177.9° | 180.0° |
| C6 | O1 | C9 | HC91 | 52.7° | 60.0° |
| C6 | O1 | C9 | HC92 | 56.9° | 60.0° |
| C8 | C7 | HC71 | HC72 | 116.0° | 119.9° |
| C7 | C8 | O2 | O3 | 178.8° | 180.0° |
| C7 | C8 | O3 | HXT | 180.0° | 179.9° |
| HC71 | C7 | C8 | O2 | 39.0° | 120.0° |
| HC71 | C7 | C8 | O3 | 142.2° | 59.9° |
| HC72 | C7 | C8 | O2 | 148.5° | 120.1° |
| HC72 | C7 | C8 | O3 | 32.7° | 60.0° |
| O2 | C8 | O3 | HXT | 1.1° | 0.0° |
| C10 | C9 | O1 | HC91 | 125.2° | 120.0° |
| C10 | C9 | O1 | HC92 | 125.2° | 120.0° |
| C10 | C9 | HC91 | HC92 | 118.6° | 120.0° |
| C9 | C10 | C11 | H101 | 125.2° | 120.0° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 112.0° | 120.0° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C9 | C10 | C11 | H112 | 54.7° | 60.0° |
| C9 | C10 | C11 | H113 | 54.8° | 60.0° |
| O1 | C9 | HC91 | HC92 | 118.7° | 120.0° |
| O1 | C9 | C10 | C11 | 77.0° | 180.0° |
| O1 | C9 | C10 | H101 | 48.2° | 60.0° |
| O1 | C9 | C10 | H102 | 157.7° | 60.0° |
| HC91 | C9 | C10 | C11 | 48.3° | 60.0° |
| HC91 | C9 | C10 | H101 | 173.5° | 180.0° |
| HC91 | C9 | C10 | H102 | 77.0° | 60.1° |
| HC92 | C9 | C10 | C11 | 157.7° | 60.0° |
| HC92 | C9 | C10 | H101 | 77.1° | 60.0° |
| HC92 | C9 | C10 | H102 | 32.5° | 180.0° |
| C11 | C10 | H101 | H102 | 112.0° | 120.0° |
| C10 | C11 | H111 | H112 | 125.3° | 119.9° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 112.0° | 120.0° |
| H101 | C10 | C11 | H111 | 54.8° | 59.9° |
| H101 | C10 | C11 | H112 | 180.0° | 60.0° |
| H101 | C10 | C11 | H113 | 70.5° | 180.0° |
| H102 | C10 | C11 | H111 | 54.7° | 60.0° |
| H102 | C10 | C11 | H112 | 70.5° | 179.9° |
| H102 | C10 | C11 | H113 | 180.0° | 60.0° |
| H111 | C11 | H112 | H113 | 111.9° | 120.1° |
