3N4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.76Å | Aromatic |
| S1 | C19 | sing | 1.75Å | 1.81Å | Aromatic |
| C8 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.47Å | 1.41Å | Aromatic |
| C3 | C18 | sing | 1.40Å | 1.51Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.35Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.53Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | C21 | sing | 1.51Å | 1.62Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O26 | C24 | doub | 1.21Å | 1.34Å | |
| O25 | C24 | sing | 1.34Å | 1.21Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C19 | 87.8° | 91.6° |
| S1 | C2 | C8 | 122.7° | 130.4° |
| S1 | C2 | C3 | 116.3° | 109.2° |
| S1 | C19 | C18 | 114.2° | 110.6° |
| S1 | C19 | H19 | 122.9° | 124.7° |
| C8 | C2 | C3 | 121.1° | 120.4° |
| C2 | C8 | C6 | 118.6° | 122.1° |
| C2 | C8 | H8 | 120.7° | 118.9° |
| C2 | C3 | C4 | 121.2° | 117.8° |
| C2 | C3 | C18 | 108.3° | 112.7° |
| C4 | C3 | C18 | 130.4° | 129.4° |
| C3 | C4 | C5 | 118.8° | 119.4° |
| C3 | C4 | C16 | 122.2° | 120.7° |
| C3 | C18 | C19 | 113.0° | 115.8° |
| C3 | C18 | C21 | 122.8° | 122.1° |
| C5 | C4 | C16 | 119.0° | 119.8° |
| C4 | C5 | C6 | 119.6° | 119.5° |
| C4 | C5 | C10 | 121.3° | 119.3° |
| C4 | C16 | C14 | 119.8° | 119.5° |
| C4 | C16 | H16 | 120.1° | 120.2° |
| C6 | C5 | C10 | 119.0° | 121.2° |
| C5 | C6 | C8 | 120.7° | 120.6° |
| C5 | C6 | H6 | 119.7° | 119.7° |
| C5 | C10 | C12 | 118.8° | 119.6° |
| C5 | C10 | H10 | 120.6° | 120.2° |
| C8 | C6 | H6 | 119.7° | 119.7° |
| C6 | C8 | H8 | 120.7° | 118.9° |
| C12 | C10 | H10 | 120.6° | 120.2° |
| C10 | C12 | C14 | 120.4° | 121.0° |
| C10 | C12 | H12 | 119.8° | 119.5° |
| C14 | C12 | H12 | 119.8° | 119.5° |
| C12 | C14 | C16 | 120.5° | 120.9° |
| C12 | C14 | H14 | 119.7° | 119.6° |
| C16 | C14 | H14 | 119.8° | 119.6° |
| C14 | C16 | H16 | 120.1° | 120.3° |
| C19 | C18 | C21 | 124.1° | 122.1° |
| C18 | C19 | H19 | 122.9° | 124.7° |
| C18 | C21 | C24 | 106.6° | 109.5° |
| C18 | C21 | H21 | 110.4° | 109.5° |
| C18 | C21 | H21A | 110.4° | 109.5° |
| C24 | C21 | H21 | 110.4° | 109.4° |
| C24 | C21 | H21A | 110.4° | 109.5° |
| C21 | C24 | O26 | 122.1° | 120.0° |
| C21 | C24 | O25 | 121.5° | 120.0° |
| H21 | C21 | H21A | 108.5° | 109.5° |
| O26 | C24 | O25 | 116.4° | 120.0° |
| C24 | O25 | HO25 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C8 | C3 | 179.3° | 180.0° |
| S1 | C2 | C3 | C4 | 176.6° | 179.9° |
| S1 | C2 | C3 | C18 | 3.2° | 0.0° |
| S1 | C2 | C8 | C6 | 176.9° | 179.9° |
| S1 | C2 | C8 | H8 | 3.1° | 0.0° |
| C2 | S1 | C19 | C18 | 5.2° | 0.0° |
| C2 | S1 | C19 | H19 | 174.8° | 180.0° |
| C19 | S1 | C2 | C8 | 176.0° | 180.0° |
| C19 | S1 | C2 | C3 | 4.7° | 0.0° |
| S1 | C19 | C18 | C3 | 4.5° | 0.0° |
| S1 | C19 | C18 | H19 | 180.0° | 180.0° |
| S1 | C19 | C18 | C21 | 174.4° | 180.0° |
| C8 | C2 | C3 | C4 | 2.7° | 0.1° |
| C8 | C2 | C3 | C18 | 177.5° | 180.0° |
| C2 | C8 | C6 | C5 | 0.9° | 0.1° |
| C2 | C8 | C6 | H8 | 180.0° | 179.9° |
| C2 | C8 | C6 | H6 | 179.1° | 180.0° |
| C2 | C3 | C4 | C18 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C2 | C3 | C4 | C16 | 178.2° | 180.0° |
| C3 | C2 | C8 | C6 | 2.3° | 0.1° |
| C3 | C2 | C8 | H8 | 177.7° | 180.0° |
| C2 | C3 | C18 | C19 | 1.0° | 0.0° |
| C2 | C3 | C18 | C21 | 178.0° | 180.0° |
| C3 | C4 | C5 | C16 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C10 | 179.6° | 180.0° |
| C3 | C4 | C16 | C14 | 176.5° | 180.0° |
| C3 | C4 | C16 | H16 | 3.5° | 0.0° |
| C4 | C3 | C18 | C19 | 179.3° | 179.9° |
| C4 | C3 | C18 | C21 | 1.7° | 0.1° |
| C18 | C3 | C4 | C5 | 178.7° | 180.0° |
| C18 | C3 | C4 | C16 | 1.5° | 0.1° |
| C3 | C18 | C19 | C21 | 178.9° | 180.0° |
| C3 | C18 | C19 | H19 | 175.5° | 180.0° |
| C3 | C18 | C21 | C24 | 91.0° | 75.5° |
| C3 | C18 | C21 | H21 | 29.0° | 44.4° |
| C3 | C18 | C21 | H21A | 149.0° | 164.5° |
| C4 | C5 | C6 | C10 | 179.5° | 180.0° |
| C4 | C5 | C6 | C8 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C10 | C12 | 2.5° | 0.0° |
| C4 | C5 | C10 | H10 | 177.5° | 180.0° |
| C5 | C4 | C16 | C14 | 3.3° | 0.0° |
| C5 | C4 | C16 | H16 | 176.7° | 179.9° |
| C16 | C4 | C5 | C6 | 179.7° | 180.0° |
| C16 | C4 | C5 | C10 | 0.2° | 0.0° |
| C4 | C16 | C14 | C12 | 3.7° | 0.0° |
| C4 | C16 | C14 | H16 | 180.0° | 179.9° |
| C4 | C16 | C14 | H14 | 176.3° | 180.0° |
| C5 | C6 | C8 | H6 | 180.0° | 179.9° |
| C5 | C6 | C8 | H8 | 179.1° | 180.0° |
| C6 | C5 | C10 | C12 | 177.0° | 180.0° |
| C6 | C5 | C10 | H10 | 3.0° | 0.0° |
| C10 | C5 | C6 | C8 | 179.3° | 179.9° |
| C10 | C5 | C6 | H6 | 0.7° | 0.1° |
| C5 | C10 | C12 | H10 | 180.0° | 180.0° |
| C5 | C10 | C12 | C14 | 2.1° | 0.0° |
| C5 | C10 | C12 | H12 | 177.9° | 180.0° |
| H6 | C6 | C8 | H8 | 0.9° | 0.1° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C16 | 1.0° | 0.0° |
| C10 | C12 | C14 | H14 | 179.0° | 180.0° |
| H10 | C10 | C12 | C14 | 177.9° | 180.0° |
| H10 | C10 | C12 | H12 | 2.1° | 0.0° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C12 | C14 | C16 | H16 | 176.3° | 179.9° |
| H12 | C12 | C14 | C16 | 179.0° | 180.0° |
| H12 | C12 | C14 | H14 | 1.0° | 0.0° |
| H14 | C14 | C16 | H16 | 3.6° | 0.1° |
| C19 | C18 | C21 | C24 | 87.8° | 104.5° |
| C19 | C18 | C21 | H21 | 152.2° | 135.6° |
| C19 | C18 | C21 | H21A | 32.2° | 15.5° |
| C21 | C18 | C19 | H19 | 5.6° | 0.0° |
| C18 | C21 | C24 | H21 | 120.0° | 120.0° |
| C18 | C21 | C24 | H21A | 120.0° | 120.0° |
| C18 | C21 | H21 | H21A | 121.1° | 120.0° |
| C18 | C21 | C24 | O26 | 73.9° | 0.0° |
| C18 | C21 | C24 | O25 | 106.1° | 180.0° |
| C24 | C21 | H21 | H21A | 121.2° | 120.0° |
| C21 | C24 | O26 | O25 | 179.9° | 180.0° |
| C21 | C24 | O25 | HO25 | 179.9° | 180.0° |
| H21 | C21 | C24 | O26 | 46.0° | 120.0° |
| H21 | C21 | C24 | O25 | 133.9° | 60.0° |
| H21A | C21 | C24 | O26 | 166.1° | 120.0° |
| H21A | C21 | C24 | O25 | 13.9° | 60.0° |
| O26 | C24 | O25 | HO25 | 0.0° | 0.0° |
