3N2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C20 | C2 | doub | 1.39Å | 1.42Å | 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 | C10 | sing | 1.45Å | 1.49Å | Aromatic |
| C18 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| S7 | C6 | sing | 1.76Å | 1.68Å | Aromatic |
| S7 | C8 | sing | 1.75Å | 1.81Å | Aromatic |
| C8 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C14 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| O16 | C14 | sing | 1.34Å | 1.35Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C18 | C20 | sing | 1.37Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C20 | 119.6° | 119.8° |
| CL1 | C2 | C3 | 119.2° | 119.8° |
| C20 | C2 | C3 | 121.1° | 120.4° |
| C2 | C20 | C18 | 120.9° | 120.2° |
| C2 | C20 | H20 | 119.5° | 119.9° |
| C2 | C3 | C5 | 116.8° | 120.4° |
| C2 | C3 | H3 | 121.6° | 119.8° |
| C5 | C3 | H3 | 121.6° | 119.8° |
| C3 | C5 | C6 | 122.3° | 118.8° |
| C3 | C5 | C10 | 126.9° | 129.3° |
| C6 | C5 | C10 | 110.8° | 111.9° |
| C5 | C6 | C18 | 122.1° | 119.8° |
| C5 | C6 | S7 | 116.1° | 109.6° |
| C5 | C10 | C8 | 110.1° | 114.9° |
| C5 | C10 | C11 | 123.3° | 122.6° |
| C18 | C6 | S7 | 121.9° | 130.5° |
| C6 | C18 | C20 | 116.8° | 120.4° |
| C6 | C18 | H18 | 121.6° | 119.8° |
| C6 | S7 | C8 | 88.6° | 92.2° |
| S7 | C8 | C10 | 114.4° | 111.4° |
| S7 | C8 | H8 | 122.8° | 124.3° |
| C10 | C8 | H8 | 122.8° | 124.3° |
| C8 | C10 | C11 | 126.5° | 122.5° |
| C10 | C11 | C14 | 113.3° | 109.5° |
| C10 | C11 | H11 | 108.2° | 109.5° |
| C10 | C11 | H11A | 108.2° | 109.4° |
| C14 | C11 | H11 | 108.2° | 109.5° |
| C14 | C11 | H11A | 108.2° | 109.5° |
| C11 | C14 | O15 | 123.7° | 120.0° |
| C11 | C14 | O16 | 117.2° | 120.0° |
| H11 | C11 | H11A | 110.7° | 109.4° |
| O15 | C14 | O16 | 119.1° | 120.0° |
| C14 | O16 | HO16 | 109.5° | 117.0° |
| C20 | C18 | H18 | 121.6° | 119.8° |
| C18 | C20 | H20 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C20 | C3 | 178.3° | 179.7° |
| CL1 | C2 | C3 | C5 | 178.2° | 180.0° |
| CL1 | C2 | C3 | H3 | 1.8° | 0.1° |
| CL1 | C2 | C20 | C18 | 178.7° | 179.8° |
| CL1 | C2 | C20 | H20 | 1.4° | 0.3° |
| C20 | C2 | C3 | C5 | 0.1° | 0.3° |
| C20 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | C20 | C18 | C6 | 0.3° | 0.5° |
| C2 | C20 | C18 | H20 | 180.0° | 179.5° |
| C2 | C20 | C18 | H18 | 179.7° | 179.7° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | C6 | 0.7° | 0.0° |
| C2 | C3 | C5 | C10 | 177.4° | 180.0° |
| C3 | C2 | C20 | C18 | 0.3° | 0.5° |
| C3 | C2 | C20 | H20 | 179.7° | 179.9° |
| C3 | C5 | C6 | C10 | 178.4° | 180.0° |
| C3 | C5 | C6 | C18 | 0.8° | 0.0° |
| C3 | C5 | C6 | S7 | 179.6° | 179.9° |
| C3 | C5 | C10 | C8 | 179.9° | 179.9° |
| C3 | C5 | C10 | C11 | 2.5° | 0.0° |
| H3 | C3 | C5 | C6 | 179.3° | 179.9° |
| H3 | C3 | C5 | C10 | 2.6° | 0.1° |
| C5 | C6 | C18 | S7 | 179.6° | 179.9° |
| C5 | C6 | S7 | C8 | 1.4° | 0.0° |
| C6 | C5 | C10 | C8 | 1.6° | 0.0° |
| C6 | C5 | C10 | C11 | 175.8° | 180.0° |
| C5 | C6 | C18 | C20 | 0.3° | 0.2° |
| C5 | C6 | C18 | H18 | 179.8° | 180.0° |
| C10 | C5 | C6 | C18 | 177.6° | 180.0° |
| C10 | C5 | C6 | S7 | 2.0° | 0.0° |
| C5 | C10 | C8 | S7 | 0.6° | 0.0° |
| C5 | C10 | C8 | C11 | 177.3° | 179.9° |
| C5 | C10 | C8 | H8 | 179.4° | 180.0° |
| C5 | C10 | C11 | C14 | 64.4° | 84.9° |
| C5 | C10 | C11 | H11 | 175.6° | 155.0° |
| C5 | C10 | C11 | H11A | 55.6° | 35.0° |
| C18 | C6 | S7 | C8 | 178.2° | 179.9° |
| C6 | C18 | C20 | H18 | 180.0° | 179.8° |
| C6 | C18 | C20 | H20 | 179.7° | 180.0° |
| C6 | S7 | C8 | C10 | 0.4° | 0.0° |
| C6 | S7 | C8 | H8 | 179.6° | 180.0° |
| S7 | C6 | C18 | C20 | 179.9° | 179.7° |
| S7 | C6 | C18 | H18 | 0.2° | 0.1° |
| S7 | C8 | C10 | H8 | 180.0° | 180.0° |
| S7 | C8 | C10 | C11 | 176.7° | 179.9° |
| C8 | C10 | C11 | C14 | 112.6° | 95.0° |
| C8 | C10 | C11 | H11 | 7.4° | 25.1° |
| C8 | C10 | C11 | H11A | 127.4° | 145.0° |
| H8 | C8 | C10 | C11 | 3.3° | 0.1° |
| C10 | C11 | C14 | H11 | 120.0° | 120.1° |
| C10 | C11 | C14 | H11A | 120.0° | 119.9° |
| C10 | C11 | H11 | H11A | 118.4° | 119.9° |
| C10 | C11 | C14 | O15 | 15.6° | 0.1° |
| C10 | C11 | C14 | O16 | 165.7° | 180.0° |
| C14 | C11 | H11 | H11A | 118.5° | 120.0° |
| C11 | C14 | O15 | O16 | 178.7° | 180.0° |
| C11 | C14 | O16 | HO16 | 178.7° | 180.0° |
| H11 | C11 | C14 | O15 | 135.6° | 120.0° |
| H11 | C11 | C14 | O16 | 45.7° | 59.9° |
| H11A | C11 | C14 | O15 | 104.4° | 120.0° |
| H11A | C11 | C14 | O16 | 74.3° | 60.0° |
| O15 | C14 | O16 | HO16 | 0.0° | 0.0° |
| H18 | C18 | C20 | H20 | 0.3° | 0.2° |
