A1O
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 | 1.53Å | |
| C8 | N2 | sing | 1.46Å | 1.48Å | |
| O2 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.34Å | 1.40Å | |
| C13 | C12 | sing | 1.50Å | 1.53Å | |
| N2 | C1 | sing | 1.40Å | 1.40Å | |
| C12 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.33Å | |
| C20 | C11 | sing | 1.51Å | 1.53Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.50Å | |
| C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.50Å | |
| S1 | C15 | sing | 1.81Å | 1.83Å | |
| C18 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| 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 | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C6 | C8 | 110.9° | 109.5° |
| C14 | C6 | H3 | 109.1° | 109.5° |
| C14 | C6 | H4 | 109.1° | 109.5° |
| C6 | C14 | H13 | 109.5° | 109.5° |
| C6 | C14 | H14 | 109.5° | 109.4° |
| C6 | C14 | H15 | 109.5° | 109.4° |
| C6 | C8 | N2 | 109.5° | 109.5° |
| C8 | C6 | H3 | 109.1° | 109.4° |
| C8 | C6 | H4 | 109.1° | 109.4° |
| C6 | C8 | H6 | 109.5° | 109.4° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C8 | N2 | C13 | 119.7° | 119.8° |
| C8 | N2 | C1 | 119.7° | 119.6° |
| N2 | C8 | H6 | 109.5° | 109.5° |
| N2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C13 | N2 | 119.6° | 119.6° |
| O2 | C13 | C12 | 119.6° | 119.7° |
| N2 | C13 | C12 | 120.8° | 120.7° |
| C13 | N2 | C1 | 120.5° | 120.5° |
| C13 | C12 | C9 | 111.6° | 109.9° |
| C13 | C12 | H11 | 109.0° | 109.4° |
| C13 | C12 | H12 | 109.0° | 109.3° |
| N2 | C1 | C3 | 120.0° | 120.1° |
| N2 | C1 | C2 | 119.4° | 119.9° |
| C12 | C9 | C2 | 110.4° | 109.5° |
| C12 | C9 | H8 | 109.2° | 109.4° |
| C12 | C9 | H9 | 109.2° | 109.4° |
| C9 | C12 | H11 | 109.0° | 109.4° |
| C9 | C12 | H12 | 108.9° | 109.4° |
| C3 | C1 | C2 | 120.6° | 120.0° |
| C1 | C3 | C4 | 120.1° | 120.0° |
| C1 | C3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C9 | 122.8° | 119.8° |
| C1 | C2 | C7 | 119.0° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C9 | C2 | C7 | 118.1° | 120.1° |
| C2 | C9 | H8 | 109.2° | 109.5° |
| C2 | C9 | H9 | 109.2° | 109.5° |
| C2 | C7 | C5 | 120.6° | 119.9° |
| C2 | C7 | H5 | 119.7° | 120.0° |
| C4 | C5 | C7 | 120.0° | 120.0° |
| C4 | C5 | N1 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C7 | C5 | N1 | 120.0° | 120.0° |
| C5 | C7 | H5 | 119.7° | 120.0° |
| C5 | N1 | S1 | 120.0° | 120.0° |
| C5 | N1 | H21 | 106.8° | 120.0° |
| C20 | C11 | C10 | 119.9° | 120.0° |
| C20 | C11 | C19 | 120.0° | 120.0° |
| C11 | C20 | H22 | 109.5° | 109.5° |
| C11 | C20 | H23 | 109.5° | 109.5° |
| C11 | C20 | H24 | 109.5° | 109.5° |
| N1 | S1 | O3 | 109.5° | 104.3° |
| N1 | S1 | O1 | 109.5° | 104.3° |
| N1 | S1 | C15 | 109.5° | 104.4° |
| S1 | N1 | H21 | 106.8° | 120.0° |
| C10 | C11 | C19 | 120.0° | 120.0° |
| C11 | C10 | C18 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C11 | C19 | C17 | 120.0° | 120.0° |
| C11 | C19 | H20 | 120.0° | 120.0° |
| O3 | S1 | O1 | 109.5° | 121.1° |
| O3 | S1 | C15 | 109.5° | 110.5° |
| C10 | C18 | C16 | 120.0° | 120.0° |
| C18 | C10 | H10 | 120.0° | 120.0° |
| C10 | C18 | H19 | 120.0° | 119.9° |
| C19 | C17 | C16 | 120.0° | 120.0° |
| C19 | C17 | H18 | 120.0° | 120.0° |
| C17 | C19 | H20 | 120.0° | 120.0° |
| O1 | S1 | C15 | 109.4° | 110.6° |
| S1 | C15 | C16 | 111.0° | 109.5° |
| S1 | C15 | H16 | 109.1° | 109.5° |
| S1 | C15 | H17 | 109.1° | 109.5° |
| C18 | C16 | C17 | 120.0° | 120.0° |
| C18 | C16 | C15 | 120.0° | 120.0° |
| C16 | C18 | H19 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H18 | 120.0° | 120.0° |
| C16 | C15 | H16 | 109.1° | 109.5° |
| C16 | C15 | H17 | 109.1° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.4° |
| H22 | C20 | H24 | 109.4° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C6 | C8 | H3 | 120.2° | 120.0° |
| C14 | C6 | C8 | H4 | 120.2° | 120.0° |
| C14 | C6 | C8 | N2 | 177.2° | 180.0° |
| C14 | C6 | H3 | H4 | 119.3° | 120.0° |
| C14 | C6 | C8 | H6 | 62.8° | 60.0° |
| C14 | C6 | C8 | H7 | 57.2° | 59.9° |
| C6 | C14 | H13 | H14 | 120.0° | 120.0° |
| C6 | C14 | H13 | H15 | 120.0° | 120.0° |
| C6 | C14 | H14 | H15 | 120.0° | 119.9° |
| C6 | C8 | N2 | H6 | 120.0° | 120.0° |
| C6 | C8 | N2 | H7 | 120.0° | 120.1° |
| C6 | C8 | N2 | C13 | 58.6° | 89.9° |
| C6 | C8 | N2 | C1 | 121.7° | 90.5° |
| C8 | C6 | H3 | H4 | 119.3° | 119.9° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C6 | C14 | H13 | 180.0° | 180.0° |
| C8 | C6 | C14 | H14 | 60.0° | 60.0° |
| C8 | C6 | C14 | H15 | 60.0° | 60.0° |
| C8 | N2 | C13 | O2 | 0.2° | 0.3° |
| C8 | N2 | C13 | C1 | 179.7° | 179.5° |
| C8 | N2 | C13 | C12 | 180.0° | 179.2° |
| C8 | N2 | C1 | C3 | 16.3° | 18.8° |
| C8 | N2 | C1 | C2 | 163.6° | 161.5° |
| N2 | C8 | C6 | H3 | 57.0° | 59.9° |
| N2 | C8 | C6 | H4 | 62.6° | 60.0° |
| N2 | C8 | H6 | H7 | 120.0° | 120.0° |
| O2 | C13 | N2 | C12 | 179.7° | 179.5° |
| O2 | C13 | N2 | C1 | 179.9° | 179.2° |
| O2 | C13 | C12 | C9 | 149.8° | 145.0° |
| O2 | C13 | C12 | H11 | 29.5° | 24.9° |
| O2 | C13 | C12 | H12 | 89.9° | 94.9° |
| N2 | C13 | C12 | C9 | 30.4° | 35.5° |
| C13 | N2 | C1 | C3 | 164.0° | 161.7° |
| C13 | N2 | C1 | C2 | 16.1° | 18.1° |
| C13 | N2 | C8 | H6 | 178.7° | 30.0° |
| C13 | N2 | C8 | H7 | 61.4° | 150.0° |
| N2 | C13 | C12 | H11 | 150.8° | 155.6° |
| N2 | C13 | C12 | H12 | 89.9° | 84.6° |
| C12 | C13 | N2 | C1 | 0.3° | 1.3° |
| C13 | C12 | C9 | H11 | 120.3° | 120.1° |
| C13 | C12 | C9 | H12 | 120.3° | 120.1° |
| C13 | C12 | C9 | C2 | 41.7° | 48.7° |
| C13 | C12 | C9 | H8 | 78.4° | 71.4° |
| C13 | C12 | C9 | H9 | 161.8° | 168.7° |
| C13 | C12 | H11 | H12 | 119.1° | 119.8° |
| N2 | C1 | C3 | C2 | 179.9° | 179.7° |
| N2 | C1 | C3 | C4 | 180.0° | 179.7° |
| N2 | C1 | C2 | C9 | 0.1° | 0.3° |
| N2 | C1 | C2 | C7 | 180.0° | 179.7° |
| N2 | C1 | C3 | H1 | 0.0° | 0.3° |
| C1 | N2 | C8 | H6 | 1.7° | 149.5° |
| C1 | N2 | C8 | H7 | 118.3° | 29.5° |
| C12 | C9 | C2 | C1 | 29.7° | 34.0° |
| C12 | C9 | C2 | H8 | 120.1° | 120.0° |
| C12 | C9 | C2 | H9 | 120.1° | 120.0° |
| C12 | C9 | C2 | C7 | 150.2° | 146.0° |
| C12 | C9 | H8 | H9 | 119.6° | 119.9° |
| C9 | C12 | H11 | H12 | 119.0° | 119.8° |
| C1 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | C9 | 180.0° | 180.0° |
| C3 | C1 | C2 | C7 | 0.1° | 0.0° |
| C1 | C3 | C4 | C5 | 0.0° | 0.0° |
| C1 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C9 | C7 | 179.9° | 180.0° |
| C1 | C2 | C7 | C5 | 0.1° | 0.0° |
| C2 | C1 | C3 | H1 | 179.9° | 180.0° |
| C1 | C2 | C7 | H5 | 179.9° | 179.9° |
| C1 | C2 | C9 | H8 | 90.5° | 86.0° |
| C1 | C2 | C9 | H9 | 149.8° | 154.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.1° |
| C3 | C4 | C5 | N1 | 180.0° | 180.0° |
| C9 | C2 | C7 | C5 | 180.0° | 180.0° |
| C9 | C2 | C7 | H5 | 0.0° | 0.1° |
| C2 | C9 | H8 | H9 | 119.6° | 120.0° |
| C2 | C9 | C12 | H11 | 162.1° | 168.8° |
| C2 | C9 | C12 | H12 | 78.6° | 71.4° |
| C2 | C7 | C5 | C4 | 0.0° | 0.0° |
| C2 | C7 | C5 | H5 | 180.0° | 179.9° |
| C2 | C7 | C5 | N1 | 180.0° | 180.0° |
| C7 | C2 | C9 | H8 | 89.7° | 94.0° |
| C7 | C2 | C9 | H9 | 30.1° | 26.0° |
| C4 | C5 | C7 | N1 | 180.0° | 179.9° |
| C4 | C5 | N1 | S1 | 53.8° | 45.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C7 | H5 | 179.9° | 180.0° |
| C4 | C5 | N1 | H21 | 67.7° | 135.0° |
| C7 | C5 | N1 | S1 | 126.2° | 135.0° |
| C7 | C5 | C4 | H2 | 180.0° | 180.0° |
| C7 | C5 | N1 | H21 | 112.3° | 45.1° |
| C5 | N1 | S1 | H21 | 121.5° | 179.9° |
| C5 | N1 | S1 | O3 | 34.5° | 178.9° |
| C5 | N1 | S1 | O1 | 154.6° | 51.0° |
| C5 | N1 | S1 | C15 | 85.4° | 65.1° |
| N1 | C5 | C4 | H2 | 0.0° | 0.0° |
| N1 | C5 | C7 | H5 | 0.0° | 0.1° |
| C20 | C11 | C10 | C19 | 179.9° | 180.0° |
| C20 | C11 | C10 | C18 | 180.0° | 180.0° |
| C20 | C11 | C19 | C17 | 180.0° | 180.0° |
| C20 | C11 | C10 | H10 | 0.0° | 0.3° |
| C20 | C11 | C19 | H20 | 0.0° | 0.1° |
| C11 | C20 | H22 | H23 | 120.0° | 120.0° |
| C11 | C20 | H22 | H24 | 120.0° | 120.0° |
| C11 | C20 | H23 | H24 | 120.0° | 120.0° |
| N1 | S1 | O3 | O1 | 120.0° | 116.8° |
| N1 | S1 | O3 | C15 | 120.0° | 111.7° |
| N1 | S1 | O1 | C15 | 120.0° | 111.7° |
| N1 | S1 | C15 | C16 | 67.0° | 180.0° |
| N1 | S1 | C15 | H16 | 172.7° | 60.0° |
| N1 | S1 | C15 | H17 | 53.2° | 60.0° |
| C11 | C10 | C18 | H10 | 180.0° | 179.7° |
| C10 | C11 | C19 | C17 | 0.0° | 0.0° |
| C11 | C10 | C18 | C16 | 0.0° | 0.2° |
| C11 | C10 | C18 | H19 | 180.0° | 179.7° |
| C10 | C11 | C19 | H20 | 180.0° | 179.9° |
| C10 | C11 | C20 | H22 | 90.0° | 90.0° |
| C10 | C11 | C20 | H23 | 150.0° | 150.0° |
| C10 | C11 | C20 | H24 | 30.0° | 30.0° |
| C19 | C11 | C10 | C18 | 0.0° | 0.1° |
| C11 | C19 | C17 | H20 | 180.0° | 179.9° |
| C11 | C19 | C17 | C16 | 0.0° | 0.3° |
| C19 | C11 | C10 | H10 | 180.0° | 179.7° |
| C11 | C19 | C17 | H18 | 180.0° | 179.7° |
| C19 | C11 | C20 | H22 | 90.0° | 89.9° |
| C19 | C11 | C20 | H23 | 30.0° | 30.0° |
| C19 | C11 | C20 | H24 | 150.0° | 150.1° |
| O3 | S1 | O1 | C15 | 120.0° | 131.5° |
| O3 | S1 | C15 | C16 | 52.9° | 68.4° |
| O3 | S1 | C15 | H16 | 67.3° | 51.6° |
| O3 | S1 | C15 | H17 | 173.1° | 171.6° |
| O3 | S1 | N1 | H21 | 86.9° | 1.0° |
| C10 | C18 | C16 | H19 | 180.0° | 179.9° |
| C10 | C18 | C16 | C17 | 0.0° | 0.5° |
| C10 | C18 | C16 | C15 | 180.0° | 180.0° |
| C19 | C17 | C16 | C18 | 0.0° | 0.5° |
| C19 | C17 | C16 | H18 | 180.0° | 180.0° |
| C19 | C17 | C16 | C15 | 180.0° | 180.0° |
| O1 | S1 | C15 | C16 | 172.9° | 68.3° |
| O1 | S1 | C15 | H16 | 52.7° | 171.6° |
| O1 | S1 | C15 | H17 | 66.9° | 51.6° |
| O1 | S1 | N1 | H21 | 33.1° | 128.9° |
| S1 | C15 | C16 | C18 | 79.2° | 89.5° |
| S1 | C15 | C16 | C17 | 100.8° | 90.0° |
| S1 | C15 | C16 | H16 | 120.3° | 120.1° |
| S1 | C15 | C16 | H17 | 120.2° | 120.0° |
| S1 | C15 | H16 | H17 | 119.3° | 120.0° |
| C15 | S1 | N1 | H21 | 153.1° | 115.0° |
| C18 | C16 | C17 | C15 | 180.0° | 179.5° |
| C16 | C18 | C10 | H10 | 180.0° | 179.9° |
| C18 | C16 | C15 | H16 | 41.0° | 30.5° |
| C18 | C16 | C15 | H17 | 160.6° | 150.5° |
| C18 | C16 | C17 | H18 | 179.9° | 179.5° |
| C17 | C16 | C15 | H16 | 138.9° | 150.0° |
| C17 | C16 | C15 | H17 | 19.4° | 30.0° |
| C17 | C16 | C18 | H19 | 180.0° | 179.4° |
| C16 | C17 | C19 | H20 | 180.0° | 179.6° |
| C16 | C15 | H16 | H17 | 119.3° | 120.0° |
| C15 | C16 | C17 | H18 | 0.1° | 0.0° |
| C15 | C16 | C18 | H19 | 0.0° | 0.1° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H3 | C6 | C8 | H6 | 177.0° | 60.0° |
| H3 | C6 | C8 | H7 | 63.1° | 180.0° |
| H3 | C6 | C14 | H13 | 59.8° | 60.0° |
| H3 | C6 | C14 | H14 | 60.2° | 180.0° |
| H3 | C6 | C14 | H15 | 179.8° | 60.0° |
| H4 | C6 | C8 | H6 | 57.4° | 180.0° |
| H4 | C6 | C8 | H7 | 177.4° | 60.1° |
| H4 | C6 | C14 | H13 | 59.8° | 60.0° |
| H4 | C6 | C14 | H14 | 179.8° | 60.0° |
| H4 | C6 | C14 | H15 | 60.2° | 180.0° |
| H8 | C9 | C12 | H11 | 41.9° | 48.8° |
| H8 | C9 | C12 | H12 | 161.3° | 168.6° |
| H9 | C9 | C12 | H11 | 77.8° | 71.2° |
| H9 | C9 | C12 | H12 | 41.5° | 48.6° |
| H10 | C10 | C18 | H19 | 0.0° | 0.0° |
| H13 | C14 | H14 | H15 | 120.0° | 120.1° |
| H18 | C17 | C19 | H20 | 0.0° | 0.3° |
| H22 | C20 | H23 | H24 | 120.0° | 120.0° |
