3N1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | CL1 | sing | 1.74Å | 1.71Å | |
| C23 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.45Å | 1.49Å | Aromatic |
| S7 | C6 | sing | 1.76Å | 1.77Å | Aromatic |
| C21 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| S7 | C8 | sing | 1.75Å | 1.81Å | Aromatic |
| C14 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C17 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O19 | C17 | doub | 1.21Å | 1.34Å | |
| O18 | C17 | sing | 1.34Å | 1.22Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C23 | 117.7° | 119.8° |
| CL1 | C2 | C3 | 119.6° | 119.8° |
| C23 | C2 | C3 | 122.7° | 120.4° |
| C2 | C23 | C21 | 119.8° | 120.2° |
| C2 | C23 | H23 | 120.1° | 119.9° |
| C2 | C3 | C5 | 116.2° | 120.3° |
| C2 | C3 | H3 | 121.9° | 119.8° |
| C5 | C3 | H3 | 121.9° | 119.9° |
| C3 | C5 | C6 | 121.7° | 118.9° |
| C3 | C5 | C9 | 127.7° | 129.3° |
| C6 | C5 | C9 | 110.6° | 111.8° |
| C5 | C6 | S7 | 116.1° | 109.7° |
| C5 | C6 | C21 | 121.8° | 119.9° |
| C5 | C9 | C8 | 110.7° | 114.9° |
| C5 | C9 | C10 | 123.2° | 122.6° |
| S7 | C6 | C21 | 122.1° | 130.4° |
| C6 | S7 | C8 | 86.5° | 92.2° |
| C6 | C21 | C23 | 117.8° | 120.3° |
| C6 | C21 | H21 | 121.1° | 119.9° |
| S7 | C8 | C14 | 121.8° | 124.3° |
| S7 | C8 | C9 | 116.2° | 111.4° |
| C14 | C8 | C9 | 122.1° | 124.3° |
| C8 | C14 | C17 | 108.5° | 109.5° |
| C8 | C14 | H14 | 109.8° | 109.5° |
| C8 | C14 | H14A | 109.8° | 109.4° |
| C8 | C9 | C10 | 126.2° | 122.5° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C17 | C14 | H14 | 109.8° | 109.5° |
| C17 | C14 | H14A | 109.8° | 109.5° |
| C14 | C17 | O19 | 117.1° | 120.0° |
| C14 | C17 | O18 | 121.0° | 120.0° |
| H14 | C14 | H14A | 109.2° | 109.5° |
| O19 | C17 | O18 | 121.9° | 120.0° |
| C17 | O18 | HO18 | 109.5° | 117.0° |
| C23 | C21 | H21 | 121.1° | 119.8° |
| C21 | C23 | H23 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C23 | C3 | 179.2° | 179.8° |
| CL1 | C2 | C3 | C5 | 178.9° | 180.0° |
| CL1 | C2 | C3 | H3 | 1.1° | 0.0° |
| CL1 | C2 | C23 | C21 | 179.2° | 179.7° |
| CL1 | C2 | C23 | H23 | 0.8° | 0.3° |
| C23 | C2 | C3 | C5 | 0.3° | 0.2° |
| C23 | C2 | C3 | H3 | 179.7° | 179.8° |
| C2 | C23 | C21 | C6 | 0.2° | 0.5° |
| C2 | C23 | C21 | H23 | 180.0° | 179.5° |
| C2 | C23 | C21 | H21 | 179.8° | 179.8° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | C6 | 0.4° | 0.1° |
| C2 | C3 | C5 | C9 | 179.9° | 179.9° |
| C3 | C2 | C23 | C21 | 0.0° | 0.5° |
| C3 | C2 | C23 | H23 | 180.0° | 179.9° |
| C3 | C5 | C6 | C9 | 179.5° | 180.0° |
| C3 | C5 | C6 | S7 | 179.2° | 180.0° |
| C3 | C5 | C6 | C21 | 0.3° | 0.0° |
| C3 | C5 | C9 | C8 | 178.7° | 180.0° |
| C3 | C5 | C9 | C10 | 1.1° | 0.0° |
| H3 | C3 | C5 | C6 | 179.6° | 180.0° |
| H3 | C3 | C5 | C9 | 0.1° | 0.0° |
| C5 | C6 | S7 | C21 | 179.4° | 180.0° |
| C5 | C6 | S7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C9 | C8 | 0.8° | 0.0° |
| C6 | C5 | C9 | C10 | 179.4° | 180.0° |
| C5 | C6 | C21 | C23 | 0.1° | 0.3° |
| C5 | C6 | C21 | H21 | 179.9° | 180.0° |
| C9 | C5 | C6 | S7 | 0.4° | 0.0° |
| C9 | C5 | C6 | C21 | 179.8° | 180.0° |
| C5 | C9 | C8 | S7 | 0.9° | 0.0° |
| C5 | C9 | C8 | C14 | 178.8° | 180.0° |
| C5 | C9 | C8 | C10 | 179.8° | 180.0° |
| C5 | C9 | C10 | H10 | 89.9° | 90.0° |
| C5 | C9 | C10 | H10A | 150.1° | 150.0° |
| C5 | C9 | C10 | H10B | 30.1° | 30.0° |
| C6 | S7 | C8 | C14 | 179.1° | 180.0° |
| C6 | S7 | C8 | C9 | 0.6° | 0.0° |
| S7 | C6 | C21 | C23 | 179.5° | 179.7° |
| S7 | C6 | C21 | H21 | 0.6° | 0.0° |
| C21 | C6 | S7 | C8 | 179.3° | 180.0° |
| C6 | C21 | C23 | H21 | 180.0° | 179.7° |
| C6 | C21 | C23 | H23 | 179.8° | 180.0° |
| S7 | C8 | C14 | C9 | 179.7° | 180.0° |
| S7 | C8 | C9 | C10 | 179.3° | 180.0° |
| S7 | C8 | C14 | C17 | 80.2° | 90.0° |
| S7 | C8 | C14 | H14 | 39.8° | 30.0° |
| S7 | C8 | C14 | H14A | 159.9° | 150.0° |
| C14 | C8 | C9 | C10 | 1.0° | 0.0° |
| C8 | C14 | C17 | H14 | 120.0° | 120.1° |
| C8 | C14 | C17 | H14A | 120.0° | 120.0° |
| C8 | C14 | H14 | H14A | 120.4° | 120.0° |
| C8 | C14 | C17 | O19 | 40.9° | 0.0° |
| C8 | C14 | C17 | O18 | 139.0° | 179.9° |
| C8 | C9 | C10 | H10 | 89.9° | 90.0° |
| C8 | C9 | C10 | H10A | 30.1° | 30.0° |
| C8 | C9 | C10 | H10B | 150.1° | 150.0° |
| C9 | C8 | C14 | C17 | 99.5° | 90.0° |
| C9 | C8 | C14 | H14 | 140.5° | 150.0° |
| C9 | C8 | C14 | H14A | 20.5° | 30.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 119.9° |
| C9 | C10 | H10A | H10B | 120.0° | 119.9° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| C17 | C14 | H14 | H14A | 120.4° | 120.0° |
| C14 | C17 | O19 | O18 | 179.9° | 180.0° |
| C14 | C17 | O18 | HO18 | 179.9° | 180.0° |
| H14 | C14 | C17 | O19 | 160.9° | 120.0° |
| H14 | C14 | C17 | O18 | 19.0° | 60.0° |
| H14A | C14 | C17 | O19 | 79.1° | 120.0° |
| H14A | C14 | C17 | O18 | 101.0° | 60.0° |
| O19 | C17 | O18 | HO18 | 0.0° | 0.0° |
| H21 | C21 | C23 | H23 | 0.2° | 0.3° |
