XYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| H1B | C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | S26 | sing | 1.66Å | 1.64Å | |
| H3 | C3 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| H7 | C7 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C11 | sing | 1.51Å | 1.52Å | |
| H11 | C11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O14 | C13 | doub | 1.21Å | 1.25Å | |
| O15 | C13 | sing | 1.34Å | 1.25Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C25 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| H18 | C18 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N20 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.46Å | 1.46Å | |
| N20 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| H21 | C21 | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N22 | N23 | doub | 1.29Å | 1.32Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | S26 | sing | 1.81Å | 1.76Å | |
| S26 | O27 | doub | 1.42Å | 1.43Å | |
| S26 | O28 | doub | 1.42Å | 1.43Å | |
| H29 | C29 | sing | 1.09Å | 1.10Å | |
| H29B | C29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1B | C1 | H1 | 109.4° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | N2 | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | N2 | 109.5° | 109.5° |
| H1A | C1 | N2 | 109.5° | 109.5° |
| C1 | N2 | C3 | 114.4° | 120.0° |
| C1 | N2 | S26 | 117.5° | 120.0° |
| CL1 | C9 | C4 | 120.6° | 120.0° |
| CL1 | C9 | C8 | 118.5° | 120.0° |
| C3 | N2 | S26 | 118.1° | 120.0° |
| N2 | C3 | H3 | 108.5° | 109.5° |
| N2 | C3 | C4 | 113.3° | 109.4° |
| N2 | C3 | H3A | 108.5° | 109.5° |
| N2 | S26 | C29 | 105.4° | 104.5° |
| N2 | S26 | O27 | 107.2° | 104.3° |
| N2 | S26 | O28 | 107.8° | 104.3° |
| H3 | C3 | C4 | 108.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C4 | C3 | H3A | 108.5° | 109.5° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | C9 | 121.6° | 120.0° |
| C5 | C4 | C9 | 118.2° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C4 | C9 | C8 | 120.9° | 120.0° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C5 | C6 | C11 | 122.3° | 120.0° |
| C5 | C6 | C7 | 118.6° | 120.0° |
| C11 | C6 | C7 | 119.1° | 120.0° |
| C6 | C11 | C12 | 111.8° | 109.4° |
| C6 | C11 | C16 | 111.1° | 109.5° |
| C6 | C11 | H11 | 106.2° | 109.5° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| H7 | C7 | C8 | 119.6° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| H8 | C8 | C9 | 120.0° | 120.1° |
| C12 | C11 | C16 | 114.6° | 109.5° |
| C12 | C11 | H11 | 106.2° | 109.4° |
| C11 | C12 | C13 | 113.5° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | C12 | H12A | 108.5° | 109.5° |
| C16 | C11 | H11 | 106.2° | 109.5° |
| C11 | C16 | C17 | 122.9° | 119.6° |
| C11 | C16 | C25 | 118.4° | 119.6° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H12A | 108.5° | 109.4° |
| C12 | C13 | O14 | 116.9° | 120.0° |
| C12 | C13 | O15 | 118.9° | 120.0° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| O14 | C13 | O15 | 124.2° | 120.0° |
| C13 | O15 | HO15 | 109.5° | 117.0° |
| C17 | C16 | C25 | 118.6° | 120.8° |
| C16 | C17 | C18 | 121.3° | 120.4° |
| C16 | C17 | H17 | 119.4° | 119.8° |
| C16 | C25 | C24 | 120.5° | 120.0° |
| C16 | C25 | H25 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.4° | 119.8° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C17 | C18 | C19 | 119.8° | 119.7° |
| H18 | C18 | C19 | 120.1° | 120.2° |
| C18 | C19 | N20 | 134.5° | 134.0° |
| C18 | C19 | C24 | 120.1° | 119.9° |
| N20 | C19 | C24 | 105.4° | 106.1° |
| C19 | N20 | C21 | 129.6° | 126.8° |
| C19 | N20 | N22 | 110.1° | 106.5° |
| C19 | C24 | N23 | 107.4° | 107.6° |
| C19 | C24 | C25 | 119.8° | 119.3° |
| C21 | N20 | N22 | 120.3° | 126.7° |
| N20 | C21 | H21 | 109.5° | 109.5° |
| N20 | C21 | H21B | 109.5° | 109.5° |
| N20 | C21 | H21A | 109.5° | 109.5° |
| N20 | N22 | N23 | 107.2° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21B | C21 | H21A | 109.5° | 109.5° |
| N22 | N23 | C24 | 109.8° | 110.3° |
| N23 | C24 | C25 | 132.8° | 133.1° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C29 | S26 | O27 | 108.3° | 110.5° |
| C29 | S26 | O28 | 108.4° | 110.5° |
| S26 | C29 | H29 | 109.5° | 109.4° |
| S26 | C29 | H29B | 109.5° | 109.5° |
| S26 | C29 | H29A | 109.5° | 109.5° |
| O27 | S26 | O28 | 119.0° | 121.0° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29 | C29 | H29A | 109.4° | 109.4° |
| H29B | C29 | H29A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1B | C1 | H1 | H1A | 120.0° | 120.0° |
| H1B | C1 | H1 | N2 | 120.0° | 120.0° |
| H1B | C1 | H1A | N2 | 120.0° | 120.0° |
| H1B | C1 | N2 | C3 | 180.0° | 150.0° |
| H1B | C1 | N2 | S26 | 35.0° | 30.0° |
| H1 | C1 | H1A | N2 | 120.0° | 120.0° |
| H1 | C1 | N2 | C3 | 60.0° | 90.1° |
| H1 | C1 | N2 | S26 | 85.0° | 90.0° |
| H1A | C1 | N2 | C3 | 60.0° | 30.0° |
| H1A | C1 | N2 | S26 | 155.0° | 150.0° |
| C1 | N2 | C3 | S26 | 144.8° | 180.0° |
| C1 | N2 | C3 | H3 | 54.7° | 155.0° |
| C1 | N2 | C3 | C4 | 65.8° | 85.0° |
| C1 | N2 | C3 | H3A | 173.6° | 35.0° |
| C1 | N2 | S26 | C29 | 72.9° | 90.0° |
| C1 | N2 | S26 | O27 | 42.4° | 153.9° |
| C1 | N2 | S26 | O28 | 171.5° | 26.1° |
| CL1 | C9 | C4 | C3 | 0.0° | 0.0° |
| CL1 | C9 | C4 | C5 | 180.0° | 179.7° |
| CL1 | C9 | C4 | C8 | 180.0° | 179.7° |
| CL1 | C9 | C8 | C7 | 180.0° | 179.7° |
| CL1 | C9 | C8 | H8 | 0.0° | 0.0° |
| N2 | C3 | H3 | C4 | 123.5° | 120.0° |
| N2 | C3 | H3 | H3A | 118.3° | 120.1° |
| N2 | C3 | C4 | H3A | 120.6° | 120.0° |
| N2 | C3 | C4 | C5 | 99.1° | 105.3° |
| N2 | C3 | C4 | C9 | 80.9° | 75.0° |
| C3 | N2 | S26 | C29 | 70.8° | 90.0° |
| C3 | N2 | S26 | O27 | 174.0° | 26.1° |
| C3 | N2 | S26 | O28 | 44.8° | 154.0° |
| S26 | N2 | C3 | H3 | 90.0° | 25.0° |
| S26 | N2 | C3 | C4 | 149.4° | 95.0° |
| S26 | N2 | C3 | H3A | 28.8° | 145.0° |
| N2 | S26 | C29 | O27 | 114.4° | 111.7° |
| N2 | S26 | C29 | O28 | 115.2° | 111.6° |
| N2 | S26 | O27 | O28 | 122.4° | 116.7° |
| N2 | S26 | C29 | H29 | 180.0° | 60.0° |
| N2 | S26 | C29 | H29B | 60.0° | 179.9° |
| N2 | S26 | C29 | H29A | 60.0° | 60.0° |
| H3 | C3 | C4 | H3A | 118.9° | 120.0° |
| H3 | C3 | C4 | C5 | 21.4° | 14.7° |
| H3 | C3 | C4 | C9 | 158.6° | 165.0° |
| C3 | C4 | C5 | C9 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 0.0° | 0.0° |
| C3 | C4 | C9 | C8 | 180.0° | 179.7° |
| H3A | C3 | C4 | C5 | 140.3° | 134.7° |
| H3A | C3 | C4 | C9 | 39.7° | 45.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.6° |
| C9 | C4 | C5 | C6 | 0.0° | 0.3° |
| C9 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.6° |
| C4 | C9 | C8 | H8 | 179.9° | 179.7° |
| C5 | C6 | C11 | C7 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C11 | C12 | 81.7° | 128.2° |
| C5 | C6 | C11 | C16 | 47.8° | 111.8° |
| C5 | C6 | C11 | H11 | 162.9° | 8.2° |
| H5 | C5 | C6 | C11 | 0.0° | 0.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| C11 | C6 | C7 | H7 | 0.0° | 0.1° |
| C11 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | C11 | C12 | C16 | 127.6° | 120.0° |
| C6 | C11 | C12 | H11 | 115.5° | 120.0° |
| C6 | C11 | C16 | H11 | 115.1° | 120.0° |
| C6 | C11 | C12 | C13 | 170.6° | 65.0° |
| C6 | C11 | C12 | H12 | 68.8° | 175.0° |
| C6 | C11 | C12 | H12A | 50.0° | 55.0° |
| C6 | C11 | C16 | C17 | 113.2° | 68.2° |
| C6 | C11 | C16 | C25 | 66.9° | 112.0° |
| C6 | C7 | H7 | C8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | C11 | C12 | 98.3° | 51.9° |
| C7 | C6 | C11 | C16 | 132.2° | 68.1° |
| C7 | C6 | C11 | H11 | 17.1° | 171.8° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H7 | C7 | C8 | C9 | 180.0° | 179.8° |
| C7 | C8 | H8 | C9 | 180.0° | 179.7° |
| C12 | C11 | C16 | H11 | 116.9° | 120.0° |
| C11 | C12 | C13 | H12 | 120.6° | 120.1° |
| C11 | C12 | C13 | H12A | 120.6° | 120.0° |
| C11 | C12 | H12 | H12A | 118.1° | 120.0° |
| C11 | C12 | C13 | O14 | 133.6° | 0.0° |
| C11 | C12 | C13 | O15 | 46.4° | 180.0° |
| C12 | C11 | C16 | C17 | 14.8° | 51.8° |
| C12 | C11 | C16 | C25 | 165.2° | 128.0° |
| C16 | C11 | C12 | C13 | 61.8° | 175.0° |
| C16 | C11 | C12 | H12 | 58.8° | 55.0° |
| C16 | C11 | C12 | H12A | 177.6° | 65.0° |
| C11 | C16 | C17 | C25 | 180.0° | 179.8° |
| C11 | C16 | C17 | C18 | 179.9° | 180.0° |
| C11 | C16 | C17 | H17 | 0.1° | 0.0° |
| C11 | C16 | C25 | C24 | 180.0° | 179.7° |
| C11 | C16 | C25 | H25 | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 55.2° | 55.0° |
| H11 | C11 | C12 | H12 | 175.8° | 65.0° |
| H11 | C11 | C12 | H12A | 65.5° | 175.0° |
| H11 | C11 | C16 | C17 | 131.7° | 171.8° |
| H11 | C11 | C16 | C25 | 48.2° | 8.0° |
| C13 | C12 | H12 | H12A | 118.1° | 119.9° |
| C12 | C13 | O14 | O15 | 179.9° | 180.0° |
| C12 | C13 | O15 | HO15 | 179.9° | 179.9° |
| H12 | C12 | C13 | O14 | 12.9° | 120.1° |
| H12 | C12 | C13 | O15 | 167.0° | 60.0° |
| H12A | C12 | C13 | O14 | 105.8° | 120.0° |
| H12A | C12 | C13 | O15 | 74.2° | 59.9° |
| O14 | C13 | O15 | HO15 | 0.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C25 | C24 | 0.0° | 0.5° |
| C17 | C16 | C25 | H25 | 180.0° | 179.7° |
| C25 | C16 | C17 | C18 | 0.0° | 0.2° |
| C25 | C16 | C17 | H17 | 180.0° | 179.8° |
| C16 | C25 | C24 | C19 | 0.0° | 0.6° |
| C16 | C25 | C24 | N23 | 180.0° | 179.8° |
| C16 | C25 | C24 | H25 | 180.0° | 179.7° |
| C17 | C18 | H18 | C19 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C24 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H17 | C17 | C18 | C19 | 180.0° | 179.9° |
| H18 | C18 | C19 | N20 | 0.0° | 0.0° |
| H18 | C18 | C19 | C24 | 179.9° | 180.0° |
| C18 | C19 | N20 | C24 | 179.9° | 179.9° |
| C18 | C19 | N20 | C21 | 0.1° | 0.1° |
| C18 | C19 | N20 | N22 | 180.0° | 180.0° |
| C18 | C19 | C24 | N23 | 179.9° | 180.0° |
| C18 | C19 | C24 | C25 | 0.0° | 0.3° |
| C19 | N20 | C21 | N22 | 179.9° | 179.9° |
| C19 | N20 | C21 | H21 | 179.9° | 150.0° |
| C19 | N20 | C21 | H21B | 59.9° | 90.0° |
| C19 | N20 | C21 | H21A | 60.1° | 30.0° |
| C19 | N20 | N22 | N23 | 0.1° | 0.0° |
| N20 | C19 | C24 | N23 | 0.0° | 0.0° |
| N20 | C19 | C24 | C25 | 179.9° | 179.8° |
| C24 | C19 | N20 | C21 | 180.0° | 180.0° |
| C24 | C19 | N20 | N22 | 0.0° | 0.0° |
| C19 | C24 | N23 | N22 | 0.0° | 0.0° |
| C19 | C24 | N23 | C25 | 179.9° | 179.7° |
| C19 | C24 | C25 | H25 | 180.0° | 179.7° |
| N20 | C21 | H21 | H21B | 120.0° | 120.0° |
| N20 | C21 | H21 | H21A | 120.0° | 120.0° |
| N20 | C21 | H21B | H21A | 120.0° | 120.0° |
| C21 | N20 | N22 | N23 | 180.0° | 180.0° |
| N22 | N20 | C21 | H21 | 0.0° | 30.1° |
| N22 | N20 | C21 | H21B | 120.0° | 89.9° |
| N22 | N20 | C21 | H21A | 120.0° | 150.1° |
| N20 | N22 | N23 | C24 | 0.1° | 0.0° |
| H21 | C21 | H21B | H21A | 120.0° | 120.0° |
| N22 | N23 | C24 | C25 | 180.0° | 179.7° |
| N23 | C24 | C25 | H25 | 0.1° | 0.1° |
| C29 | S26 | O27 | O28 | 124.3° | 131.5° |
| S26 | C29 | H29 | H29B | 120.0° | 120.0° |
| S26 | C29 | H29 | H29A | 120.0° | 120.0° |
| S26 | C29 | H29B | H29A | 120.0° | 120.1° |
| O27 | S26 | C29 | H29 | 65.6° | 171.6° |
| O27 | S26 | C29 | H29B | 174.4° | 68.4° |
| O27 | S26 | C29 | H29A | 54.4° | 51.7° |
| O28 | S26 | C29 | H29 | 64.8° | 51.7° |
| O28 | S26 | C29 | H29B | 55.2° | 68.3° |
| O28 | S26 | C29 | H29A | 175.2° | 171.6° |
| H29 | C29 | H29B | H29A | 120.0° | 120.0° |
