A2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| O2 | C13 | doub | 1.21Å | 1.21Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | N2 | sing | 1.34Å | 1.45Å | |
| C13 | C12 | sing | 1.50Å | 1.53Å | |
| N2 | C1 | sing | 1.40Å | 1.40Å | |
| C1 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C19 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.73Å | |
| C17 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.46Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| S1 | C15 | sing | 1.81Å | 1.78Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| C10 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C6 | C8 | 109.9° | 109.5° |
| C14 | C6 | H3 | 109.4° | 109.5° |
| C14 | C6 | H4 | 109.4° | 109.5° |
| C6 | C14 | H14 | 109.5° | 109.4° |
| C6 | C14 | H15 | 109.4° | 109.5° |
| C6 | C14 | H16 | 109.5° | 109.5° |
| C6 | C8 | N2 | 112.6° | 109.5° |
| C8 | C6 | H3 | 109.4° | 109.4° |
| C8 | C6 | H4 | 109.4° | 109.5° |
| C6 | C8 | H6 | 108.7° | 109.5° |
| C6 | C8 | H7 | 108.7° | 109.5° |
| O2 | C13 | N2 | 120.2° | 119.6° |
| O2 | C13 | C12 | 118.1° | 119.7° |
| C8 | N2 | C13 | 111.5° | 119.8° |
| C8 | N2 | C1 | 125.0° | 119.7° |
| N2 | C8 | H6 | 108.7° | 109.5° |
| N2 | C8 | H7 | 108.7° | 109.5° |
| N2 | C13 | C12 | 121.6° | 120.7° |
| C13 | N2 | C1 | 115.8° | 120.6° |
| C13 | C12 | C9 | 112.2° | 109.9° |
| C13 | C12 | H12 | 108.8° | 109.4° |
| C13 | C12 | H13 | 108.8° | 109.3° |
| N2 | C1 | C3 | 122.2° | 120.1° |
| N2 | C1 | C2 | 122.3° | 119.9° |
| C3 | C1 | C2 | 115.5° | 120.0° |
| C1 | C3 | C4 | 123.0° | 120.0° |
| C1 | C3 | H1 | 118.5° | 120.0° |
| C1 | C2 | C9 | 121.1° | 119.8° |
| C1 | C2 | C7 | 121.2° | 120.1° |
| C12 | C9 | C2 | 109.6° | 109.5° |
| C12 | C9 | H8 | 109.4° | 109.4° |
| C12 | C9 | H9 | 109.4° | 109.4° |
| C9 | C12 | H12 | 108.8° | 109.4° |
| C9 | C12 | H13 | 108.8° | 109.4° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | H1 | 118.5° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C9 | C2 | C7 | 117.6° | 120.1° |
| C2 | C9 | H8 | 109.4° | 109.5° |
| C2 | C9 | H9 | 109.5° | 109.5° |
| C2 | C7 | C5 | 121.9° | 119.9° |
| C2 | C7 | H5 | 119.0° | 120.0° |
| C4 | C5 | C7 | 117.9° | 120.0° |
| C4 | C5 | N1 | 123.5° | 120.0° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C7 | C5 | N1 | 118.7° | 120.0° |
| C5 | C7 | H5 | 119.0° | 120.0° |
| C5 | N1 | S1 | 115.2° | 120.0° |
| C5 | N1 | H22 | 108.0° | 120.0° |
| C17 | C19 | C11 | 119.8° | 120.0° |
| C19 | C17 | C16 | 121.5° | 120.0° |
| C19 | C17 | H19 | 119.3° | 120.0° |
| C17 | C19 | H21 | 120.1° | 120.0° |
| C19 | C11 | C10 | 119.7° | 120.0° |
| C19 | C11 | H11 | 120.1° | 120.0° |
| C11 | C19 | H21 | 120.1° | 120.0° |
| N1 | S1 | O3 | 109.6° | 104.3° |
| N1 | S1 | C15 | 111.0° | 104.5° |
| N1 | S1 | O1 | 108.4° | 104.3° |
| S1 | N1 | H22 | 108.0° | 120.0° |
| C17 | C16 | C15 | 120.9° | 120.0° |
| C17 | C16 | C18 | 117.9° | 120.0° |
| C16 | C17 | H19 | 119.3° | 120.1° |
| C11 | C10 | C18 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| O3 | S1 | C15 | 110.6° | 110.6° |
| O3 | S1 | O1 | 109.3° | 121.0° |
| C15 | C16 | C18 | 121.1° | 120.0° |
| C16 | C15 | S1 | 115.8° | 109.5° |
| C16 | C15 | H17 | 107.9° | 109.5° |
| C16 | C15 | H18 | 107.9° | 109.5° |
| C16 | C18 | C10 | 120.9° | 119.9° |
| C16 | C18 | H20 | 119.6° | 120.0° |
| C15 | S1 | O1 | 107.9° | 110.5° |
| S1 | C15 | H17 | 107.9° | 109.4° |
| S1 | C15 | H18 | 107.8° | 109.5° |
| C18 | C10 | H10 | 119.9° | 120.0° |
| C10 | C18 | H20 | 119.5° | 120.1° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.4° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C6 | C8 | H3 | 120.1° | 120.0° |
| C14 | C6 | C8 | H4 | 120.1° | 120.0° |
| C14 | C6 | C8 | N2 | 179.8° | 180.0° |
| C14 | C6 | H3 | H4 | 119.8° | 120.0° |
| C14 | C6 | C8 | H6 | 59.7° | 60.0° |
| C14 | C6 | C8 | H7 | 59.4° | 60.0° |
| C6 | C14 | H14 | H15 | 120.0° | 120.0° |
| C6 | C14 | H14 | H16 | 120.0° | 119.9° |
| C6 | C14 | H15 | H16 | 120.0° | 120.0° |
| C6 | C8 | N2 | H6 | 120.5° | 120.0° |
| C6 | C8 | N2 | H7 | 120.5° | 120.0° |
| C6 | C8 | N2 | C13 | 112.1° | 90.0° |
| C6 | C8 | N2 | C1 | 100.0° | 90.5° |
| C8 | C6 | H3 | H4 | 119.8° | 120.0° |
| C6 | C8 | H6 | H7 | 118.6° | 120.0° |
| C8 | C6 | C14 | H14 | 180.0° | 179.9° |
| C8 | C6 | C14 | H15 | 60.0° | 60.0° |
| C8 | C6 | C14 | H16 | 60.0° | 60.0° |
| O2 | C13 | N2 | C8 | 30.1° | 0.3° |
| O2 | C13 | N2 | C12 | 176.7° | 179.5° |
| O2 | C13 | N2 | C1 | 178.8° | 179.2° |
| O2 | C13 | C12 | C9 | 147.1° | 145.0° |
| O2 | C13 | C12 | H12 | 26.7° | 24.8° |
| O2 | C13 | C12 | H13 | 92.4° | 94.9° |
| C8 | N2 | C13 | C1 | 151.1° | 179.5° |
| C8 | N2 | C13 | C12 | 146.6° | 179.2° |
| C8 | N2 | C1 | C3 | 18.4° | 18.8° |
| C8 | N2 | C1 | C2 | 160.8° | 161.5° |
| N2 | C8 | C6 | H3 | 59.8° | 60.0° |
| N2 | C8 | C6 | H4 | 60.1° | 60.0° |
| N2 | C8 | H6 | H7 | 118.6° | 120.0° |
| C13 | N2 | C1 | C3 | 165.1° | 161.7° |
| C13 | N2 | C1 | C2 | 14.1° | 18.0° |
| N2 | C13 | C12 | C9 | 36.1° | 35.5° |
| C13 | N2 | C8 | H6 | 8.3° | 30.0° |
| C13 | N2 | C8 | H7 | 127.4° | 150.0° |
| N2 | C13 | C12 | H12 | 156.6° | 155.6° |
| N2 | C13 | C12 | H13 | 84.3° | 84.6° |
| C12 | C13 | N2 | C1 | 4.5° | 1.3° |
| C13 | C12 | C9 | H12 | 120.4° | 120.1° |
| C13 | C12 | C9 | H13 | 120.4° | 120.0° |
| C13 | C12 | C9 | C2 | 46.4° | 48.7° |
| C13 | C12 | C9 | H8 | 73.6° | 71.3° |
| C13 | C12 | C9 | H9 | 166.5° | 168.7° |
| C13 | C12 | H12 | H13 | 118.7° | 119.7° |
| N2 | C1 | C3 | C2 | 179.3° | 179.7° |
| N2 | C1 | C3 | C4 | 179.3° | 179.7° |
| N2 | C1 | C2 | C9 | 0.5° | 0.3° |
| N2 | C1 | C2 | C7 | 179.4° | 179.8° |
| N2 | C1 | C3 | H1 | 0.7° | 0.3° |
| C1 | N2 | C8 | H6 | 139.6° | 149.5° |
| C1 | N2 | C8 | H7 | 20.5° | 29.5° |
| C1 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | C9 | 179.8° | 180.0° |
| C3 | C1 | C2 | C7 | 0.2° | 0.1° |
| C1 | C3 | C4 | C5 | 0.1° | 0.1° |
| C1 | C3 | C4 | H2 | 179.9° | 180.0° |
| C1 | C2 | C9 | C12 | 31.8° | 34.0° |
| C2 | C1 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C9 | C7 | 179.9° | 179.9° |
| C1 | C2 | C7 | C5 | 0.5° | 0.1° |
| C2 | C1 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C7 | H5 | 179.5° | 180.0° |
| C1 | C2 | C9 | H8 | 88.2° | 86.0° |
| C1 | C2 | C9 | H9 | 151.8° | 154.0° |
| C12 | C9 | C2 | H8 | 120.0° | 120.0° |
| C12 | C9 | C2 | H9 | 120.0° | 120.0° |
| C12 | C9 | C2 | C7 | 148.1° | 146.1° |
| C12 | C9 | H8 | H9 | 119.9° | 119.9° |
| C9 | C12 | H12 | H13 | 118.8° | 119.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 0.4° | 0.0° |
| C3 | C4 | C5 | N1 | 179.0° | 180.0° |
| C9 | C2 | C7 | C5 | 179.5° | 180.0° |
| C9 | C2 | C7 | H5 | 0.5° | 0.1° |
| C2 | C9 | H8 | H9 | 120.0° | 120.0° |
| C2 | C9 | C12 | H12 | 166.8° | 168.8° |
| C2 | C9 | C12 | H13 | 74.0° | 71.3° |
| C2 | C7 | C5 | C4 | 0.6° | 0.1° |
| C2 | C7 | C5 | H5 | 180.0° | 179.9° |
| C2 | C7 | C5 | N1 | 178.9° | 179.9° |
| C7 | C2 | C9 | H8 | 91.8° | 93.9° |
| C7 | C2 | C9 | H9 | 28.1° | 26.1° |
| C4 | C5 | C7 | N1 | 179.5° | 180.0° |
| C4 | C5 | N1 | S1 | 78.5° | 45.0° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C7 | H5 | 179.4° | 179.9° |
| C4 | C5 | N1 | H22 | 42.3° | 135.0° |
| C7 | C5 | N1 | S1 | 100.9° | 135.0° |
| C7 | C5 | C4 | H2 | 179.6° | 179.9° |
| C7 | C5 | N1 | H22 | 138.3° | 45.0° |
| C5 | N1 | S1 | H22 | 120.8° | 180.0° |
| C5 | N1 | S1 | O3 | 63.5° | 178.9° |
| C5 | N1 | S1 | C15 | 59.0° | 65.0° |
| C5 | N1 | S1 | O1 | 177.3° | 51.1° |
| N1 | C5 | C4 | H2 | 0.9° | 0.1° |
| N1 | C5 | C7 | H5 | 1.1° | 0.0° |
| C17 | C19 | C11 | H21 | 180.0° | 179.8° |
| C19 | C17 | C16 | H19 | 180.0° | 180.0° |
| C17 | C19 | C11 | C10 | 0.1° | 0.1° |
| C19 | C17 | C16 | C15 | 179.8° | 180.0° |
| C19 | C17 | C16 | C18 | 0.3° | 0.5° |
| C17 | C19 | C11 | H11 | 179.9° | 180.0° |
| C11 | C19 | C17 | C16 | 0.1° | 0.2° |
| C19 | C11 | C10 | H11 | 180.0° | 179.9° |
| C19 | C11 | C10 | C18 | 0.1° | 0.1° |
| C19 | C11 | C10 | H10 | 179.9° | 179.7° |
| C11 | C19 | C17 | H19 | 179.9° | 179.8° |
| N1 | S1 | O3 | C15 | 122.8° | 111.8° |
| N1 | S1 | O3 | O1 | 118.6° | 116.7° |
| N1 | S1 | C15 | C16 | 101.1° | 180.0° |
| N1 | S1 | C15 | O1 | 118.6° | 111.6° |
| N1 | S1 | C15 | H17 | 19.9° | 60.0° |
| N1 | S1 | C15 | H18 | 138.0° | 59.9° |
| C17 | C16 | C15 | C18 | 180.0° | 179.5° |
| C17 | C16 | C15 | S1 | 106.1° | 90.5° |
| C17 | C16 | C18 | C10 | 0.3° | 0.5° |
| C17 | C16 | C15 | H17 | 14.9° | 29.5° |
| C17 | C16 | C15 | H18 | 133.0° | 149.4° |
| C17 | C16 | C18 | H20 | 179.8° | 179.5° |
| C16 | C17 | C19 | H21 | 179.9° | 180.0° |
| C11 | C10 | C18 | C16 | 0.1° | 0.2° |
| C11 | C10 | C18 | H10 | 180.0° | 179.7° |
| C11 | C10 | C18 | H20 | 179.9° | 179.7° |
| C10 | C11 | C19 | H21 | 179.9° | 179.7° |
| O3 | S1 | C15 | C16 | 20.8° | 68.3° |
| O3 | S1 | C15 | O1 | 119.5° | 136.7° |
| O3 | S1 | C15 | H17 | 141.8° | 51.7° |
| O3 | S1 | C15 | H18 | 100.1° | 171.6° |
| O3 | S1 | N1 | H22 | 57.4° | 1.1° |
| C16 | C15 | S1 | H17 | 120.9° | 120.0° |
| C16 | C15 | S1 | H18 | 120.9° | 120.1° |
| C16 | C15 | S1 | O1 | 140.3° | 68.4° |
| C15 | C16 | C18 | C10 | 179.8° | 180.0° |
| C16 | C15 | H17 | H18 | 117.1° | 120.0° |
| C15 | C16 | C17 | H19 | 0.2° | 0.0° |
| C15 | C16 | C18 | H20 | 0.2° | 0.0° |
| C18 | C16 | C15 | S1 | 74.0° | 90.0° |
| C16 | C18 | C10 | H20 | 180.0° | 180.0° |
| C16 | C18 | C10 | H10 | 179.9° | 180.0° |
| C18 | C16 | C15 | H17 | 165.1° | 150.0° |
| C18 | C16 | C15 | H18 | 46.9° | 30.0° |
| C18 | C16 | C17 | H19 | 179.7° | 179.5° |
| S1 | C15 | H17 | H18 | 117.1° | 120.0° |
| C15 | S1 | N1 | H22 | 179.9° | 115.0° |
| O1 | S1 | C15 | H17 | 98.7° | 171.6° |
| O1 | S1 | C15 | H18 | 19.4° | 51.7° |
| O1 | S1 | N1 | H22 | 61.9° | 128.9° |
| C18 | C10 | C11 | H11 | 179.9° | 180.0° |
| H1 | C3 | C4 | H2 | 0.1° | 0.0° |
| H3 | C6 | C8 | H6 | 179.8° | 60.1° |
| H3 | C6 | C8 | H7 | 60.7° | 180.0° |
| H3 | C6 | C14 | H14 | 60.0° | 60.0° |
| H3 | C6 | C14 | H15 | 60.0° | 180.0° |
| H3 | C6 | C14 | H16 | 179.9° | 60.0° |
| H4 | C6 | C8 | H6 | 60.4° | 179.9° |
| H4 | C6 | C8 | H7 | 179.4° | 60.0° |
| H4 | C6 | C14 | H14 | 59.9° | 60.1° |
| H4 | C6 | C14 | H15 | 179.9° | 60.0° |
| H4 | C6 | C14 | H16 | 60.0° | 180.0° |
| H8 | C9 | C12 | H12 | 46.8° | 48.8° |
| H8 | C9 | C12 | H13 | 166.0° | 168.6° |
| H9 | C9 | C12 | H12 | 73.1° | 71.2° |
| H9 | C9 | C12 | H13 | 46.0° | 48.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H10 | C10 | C18 | H20 | 0.1° | 0.0° |
| H11 | C11 | C19 | H21 | 0.1° | 0.2° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H19 | C17 | C19 | H21 | 0.1° | 0.0° |
