A1D6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N19 | sing | 1.40Å | 1.44Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N19 | N20 | sing | 1.40Å | 1.35Å | |
| N19 | C23 | sing | 1.35Å | 1.35Å | |
| N20 | N21 | doub | 1.24Å | 1.32Å | |
| C11 | S10 | sing | 1.81Å | 1.83Å | |
| C23 | O24 | doub | 1.22Å | 1.18Å | |
| C23 | N22 | sing | 1.35Å | 1.34Å | |
| N21 | N22 | sing | 1.40Å | 1.35Å | |
| N22 | C25 | sing | 1.46Å | 1.45Å | |
| S10 | C08 | sing | 1.76Å | 1.82Å | |
| S07 | C08 | sing | 1.76Å | 1.69Å | Aromatic |
| S07 | C04 | sing | 1.76Å | 1.70Å | Aromatic |
| C08 | N09 | doub | 1.29Å | 1.34Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| N09 | C05 | sing | 1.35Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.41Å | Aromatic |
| C02 | C26 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.37Å | 1.39Å | Aromatic |
| C06 | C27 | sing | 1.51Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.2° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | H1 | 120.4° | 119.9° |
| C15 | C16 | H10 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.8° | 119.9° |
| C14 | C15 | H1 | 120.4° | 120.0° |
| C15 | C14 | H9 | 119.6° | 120.0° |
| C16 | C17 | C18 | 117.5° | 120.0° |
| C16 | C17 | C12 | 121.0° | 120.1° |
| C17 | C16 | H10 | 119.8° | 119.9° |
| C14 | C13 | C12 | 120.4° | 119.9° |
| C14 | C13 | N19 | 116.6° | 120.0° |
| C13 | C14 | H9 | 119.6° | 120.1° |
| C18 | C17 | C12 | 121.6° | 119.9° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C12 | C13 | 118.1° | 119.9° |
| C17 | C12 | C11 | 120.5° | 120.1° |
| C12 | C13 | N19 | 123.0° | 120.1° |
| C13 | C12 | C11 | 121.3° | 120.0° |
| C13 | N19 | N20 | 127.5° | 126.3° |
| C13 | N19 | C23 | 125.3° | 126.2° |
| C12 | C11 | S10 | 118.6° | 109.5° |
| C12 | C11 | H7 | 107.1° | 109.5° |
| C12 | C11 | H8 | 107.2° | 109.5° |
| N20 | N19 | C23 | 107.2° | 107.5° |
| N19 | N20 | N21 | 108.4° | 109.3° |
| N19 | C23 | O24 | 126.5° | 126.8° |
| N19 | C23 | N22 | 108.4° | 106.4° |
| N20 | N21 | N22 | 109.1° | 109.3° |
| C11 | S10 | C08 | 105.9° | 100.0° |
| S10 | C11 | H7 | 107.2° | 109.5° |
| S10 | C11 | H8 | 107.1° | 109.5° |
| O24 | C23 | N22 | 125.1° | 126.8° |
| C23 | N22 | N21 | 107.1° | 107.5° |
| C23 | N22 | C25 | 125.8° | 126.2° |
| N21 | N22 | C25 | 127.2° | 126.3° |
| N22 | C25 | H14 | 109.5° | 109.5° |
| N22 | C25 | H15 | 109.5° | 109.4° |
| N22 | C25 | H16 | 109.4° | 109.5° |
| S10 | C08 | S07 | 122.8° | 124.8° |
| S10 | C08 | N09 | 131.6° | 124.8° |
| C08 | S07 | C04 | 99.0° | 90.5° |
| S07 | C08 | N09 | 105.6° | 110.4° |
| S07 | C04 | C03 | 134.1° | 131.2° |
| S07 | C04 | C05 | 104.3° | 108.4° |
| C08 | N09 | C05 | 116.4° | 117.9° |
| C03 | C04 | C05 | 121.7° | 120.4° |
| C04 | C03 | C02 | 119.7° | 120.2° |
| C04 | C03 | H6 | 120.1° | 119.9° |
| C04 | C05 | N09 | 114.7° | 112.9° |
| C04 | C05 | C06 | 118.4° | 118.3° |
| N09 | C05 | C06 | 126.9° | 128.8° |
| C03 | C02 | C26 | 120.0° | 120.0° |
| C03 | C02 | C01 | 119.5° | 120.0° |
| C02 | C03 | H6 | 120.2° | 119.9° |
| C05 | C06 | C01 | 120.3° | 120.5° |
| C05 | C06 | C27 | 119.9° | 119.7° |
| C26 | C02 | C01 | 120.5° | 120.0° |
| C02 | C26 | H2 | 109.5° | 109.5° |
| C02 | C26 | H3 | 109.5° | 109.4° |
| C02 | C26 | H4 | 109.5° | 109.5° |
| C02 | C01 | C06 | 120.4° | 120.6° |
| C02 | C01 | H5 | 119.8° | 119.7° |
| C01 | C06 | C27 | 119.7° | 119.8° |
| C06 | C01 | H5 | 119.8° | 119.7° |
| C06 | C27 | H17 | 109.5° | 109.5° |
| C06 | C27 | H18 | 109.5° | 109.5° |
| C06 | C27 | H19 | 109.5° | 109.5° |
| H2 | C26 | H3 | 109.4° | 109.5° |
| H2 | C26 | H4 | 109.4° | 109.5° |
| H3 | C26 | H4 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.4° | 109.4° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.4° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H17 | C27 | H18 | 109.4° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C15 | C16 | C17 | H10 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 179.7° | 179.9° |
| C15 | C16 | C17 | C12 | 1.0° | 0.5° |
| C16 | C15 | C14 | H9 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | N19 | 179.6° | 179.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C12 | 179.3° | 179.6° |
| C16 | C17 | C12 | C13 | 1.6° | 0.5° |
| C16 | C17 | C12 | C11 | 179.2° | 179.5° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C17 | C18 | H11 | 89.7° | 89.5° |
| C16 | C17 | C18 | H12 | 150.3° | 30.5° |
| C16 | C17 | C18 | H13 | 30.3° | 150.5° |
| C14 | C13 | C12 | C17 | 1.3° | 0.2° |
| C14 | C13 | C12 | N19 | 179.1° | 179.7° |
| C14 | C13 | C12 | C11 | 178.9° | 179.7° |
| C14 | C13 | N19 | N20 | 111.7° | 124.7° |
| C14 | C13 | N19 | C23 | 66.1° | 55.2° |
| C13 | C14 | C15 | H1 | 179.7° | 179.7° |
| C18 | C17 | C12 | C13 | 179.1° | 180.0° |
| C18 | C17 | C12 | C11 | 1.5° | 0.1° |
| C18 | C17 | C16 | H10 | 0.3° | 0.2° |
| C17 | C18 | H11 | H12 | 120.0° | 120.1° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.1° |
| C17 | C12 | C13 | C11 | 177.6° | 180.0° |
| C17 | C12 | C13 | N19 | 179.6° | 180.0° |
| C17 | C12 | C11 | S10 | 78.6° | 90.0° |
| C17 | C12 | C11 | H7 | 160.1° | 30.0° |
| C17 | C12 | C11 | H8 | 42.7° | 150.0° |
| C12 | C17 | C16 | H10 | 179.0° | 179.8° |
| C12 | C17 | C18 | H11 | 89.6° | 90.0° |
| C12 | C17 | C18 | H12 | 30.4° | 150.0° |
| C12 | C17 | C18 | H13 | 150.4° | 29.9° |
| C12 | C13 | N19 | N20 | 69.2° | 55.1° |
| C12 | C13 | N19 | C23 | 113.0° | 125.0° |
| C13 | C12 | C11 | S10 | 103.9° | 90.0° |
| C13 | C12 | C11 | H7 | 17.4° | 150.0° |
| C13 | C12 | C11 | H8 | 134.8° | 30.0° |
| C12 | C13 | C14 | H9 | 179.6° | 179.9° |
| N19 | C13 | C12 | C11 | 2.0° | 0.0° |
| C13 | N19 | N20 | C23 | 178.1° | 179.9° |
| C13 | N19 | N20 | N21 | 179.2° | 179.9° |
| C13 | N19 | C23 | O24 | 1.2° | 0.0° |
| C13 | N19 | C23 | N22 | 179.2° | 179.7° |
| N19 | C13 | C14 | H9 | 0.4° | 0.2° |
| C12 | C11 | S10 | H7 | 121.3° | 120.0° |
| C12 | C11 | S10 | H8 | 121.3° | 120.0° |
| C12 | C11 | S10 | C08 | 171.5° | 180.0° |
| C12 | C11 | H7 | H8 | 115.9° | 120.0° |
| N20 | N19 | C23 | O24 | 179.4° | 180.0° |
| N20 | N19 | C23 | N22 | 1.0° | 0.3° |
| N19 | N20 | N21 | N22 | 0.7° | 0.3° |
| C23 | N19 | N20 | N21 | 1.1° | 0.0° |
| N19 | C23 | O24 | N22 | 179.5° | 179.7° |
| N19 | C23 | N22 | N21 | 0.6° | 0.5° |
| N19 | C23 | N22 | C25 | 179.5° | 179.7° |
| N20 | N21 | N22 | C23 | 0.1° | 0.5° |
| N20 | N21 | N22 | C25 | 179.8° | 179.7° |
| C11 | S10 | C08 | S07 | 1.3° | 0.0° |
| C11 | S10 | C08 | N09 | 179.0° | 180.0° |
| S10 | C11 | H7 | H8 | 115.9° | 120.0° |
| O24 | C23 | N22 | N21 | 179.8° | 179.8° |
| O24 | C23 | N22 | C25 | 0.1° | 0.0° |
| C23 | N22 | N21 | C25 | 179.9° | 179.8° |
| C23 | N22 | C25 | H14 | 179.9° | 90.0° |
| C23 | N22 | C25 | H15 | 60.1° | 150.0° |
| C23 | N22 | C25 | H16 | 59.9° | 30.0° |
| N21 | N22 | C25 | H14 | 0.0° | 89.7° |
| N21 | N22 | C25 | H15 | 120.0° | 30.2° |
| N21 | N22 | C25 | H16 | 120.0° | 150.2° |
| N22 | C25 | H14 | H15 | 120.0° | 120.0° |
| N22 | C25 | H14 | H16 | 120.0° | 120.1° |
| N22 | C25 | H15 | H16 | 120.0° | 120.0° |
| S10 | C08 | S07 | N09 | 179.7° | 179.9° |
| S10 | C08 | S07 | C04 | 179.6° | 180.0° |
| S10 | C08 | N09 | C05 | 179.5° | 180.0° |
| C08 | S10 | C11 | H7 | 50.2° | 60.0° |
| C08 | S10 | C11 | H8 | 67.2° | 60.0° |
| C08 | S07 | C04 | C03 | 179.9° | 180.0° |
| C08 | S07 | C04 | C05 | 0.1° | 0.0° |
| S07 | C08 | N09 | C05 | 0.2° | 0.1° |
| C04 | S07 | C08 | N09 | 0.2° | 0.0° |
| S07 | C04 | C03 | C05 | 180.0° | 180.0° |
| S07 | C04 | C05 | N09 | 0.0° | 0.0° |
| S07 | C04 | C03 | C02 | 180.0° | 180.0° |
| S07 | C04 | C05 | C06 | 179.9° | 179.7° |
| S07 | C04 | C03 | H6 | 0.0° | 0.0° |
| C08 | N09 | C05 | C04 | 0.2° | 0.1° |
| C08 | N09 | C05 | C06 | 179.8° | 179.7° |
| C03 | C04 | C05 | N09 | 180.0° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | C26 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C05 | N09 | C06 | 179.9° | 179.7° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.5° |
| C04 | C05 | C06 | C27 | 179.7° | 179.9° |
| C05 | C04 | C03 | H6 | 179.9° | 180.0° |
| N09 | C05 | C06 | C01 | 179.9° | 179.8° |
| N09 | C05 | C06 | C27 | 0.3° | 0.3° |
| C03 | C02 | C26 | C01 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.1° | 0.2° |
| C03 | C02 | C26 | H2 | 90.0° | 90.0° |
| C03 | C02 | C26 | H3 | 150.0° | 30.0° |
| C03 | C02 | C26 | H4 | 30.0° | 150.0° |
| C03 | C02 | C01 | H5 | 179.9° | 180.0° |
| C05 | C06 | C01 | C02 | 0.2° | 0.5° |
| C05 | C06 | C01 | C27 | 179.8° | 179.6° |
| C05 | C06 | C01 | H5 | 179.8° | 179.7° |
| C05 | C06 | C27 | H17 | 89.9° | 90.0° |
| C05 | C06 | C27 | H18 | 150.1° | 150.0° |
| C05 | C06 | C27 | H19 | 30.1° | 30.0° |
| C26 | C02 | C01 | C06 | 179.9° | 179.8° |
| C02 | C26 | H2 | H3 | 120.0° | 120.0° |
| C02 | C26 | H2 | H4 | 120.0° | 120.1° |
| C02 | C26 | H3 | H4 | 120.0° | 120.0° |
| C26 | C02 | C01 | H5 | 0.1° | 0.1° |
| C26 | C02 | C03 | H6 | 0.1° | 0.0° |
| C02 | C01 | C06 | H5 | 180.0° | 179.8° |
| C02 | C01 | C06 | C27 | 179.7° | 180.0° |
| C01 | C02 | C26 | H2 | 90.0° | 90.0° |
| C01 | C02 | C26 | H3 | 30.0° | 150.1° |
| C01 | C02 | C26 | H4 | 150.0° | 30.1° |
| C01 | C02 | C03 | H6 | 179.9° | 179.9° |
| C01 | C06 | C27 | H17 | 89.9° | 90.5° |
| C01 | C06 | C27 | H18 | 30.1° | 29.6° |
| C01 | C06 | C27 | H19 | 150.1° | 149.5° |
| C27 | C06 | C01 | H5 | 0.4° | 0.1° |
| C06 | C27 | H17 | H18 | 120.0° | 120.0° |
| C06 | C27 | H17 | H19 | 120.0° | 120.0° |
| C06 | C27 | H18 | H19 | 120.0° | 120.0° |
| H1 | C15 | C14 | H9 | 0.2° | 0.2° |
| H1 | C15 | C16 | H10 | 0.0° | 0.3° |
| H2 | C26 | H3 | H4 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 119.9° |
| H14 | C25 | H15 | H16 | 120.0° | 119.9° |
| H17 | C27 | H18 | H19 | 120.0° | 119.9° |
