A1CD6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C07 | doub | 1.29Å | 1.32Å | Aromatic |
| N01 | C08 | sing | 1.34Å | 1.44Å | Aromatic |
| N02 | N03 | sing | 1.40Å | 1.36Å | Aromatic |
| N02 | C12 | doub | 1.31Å | 1.37Å | Aromatic |
| N03 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| N03 | C14 | sing | 1.36Å | 1.42Å | Aromatic |
| N04 | C13 | sing | 1.34Å | 1.39Å | Aromatic |
| N04 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C01 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C01 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | S01 | sing | 1.76Å | 1.80Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.61Å | |
| C02 | O01 | sing | 1.35Å | 1.37Å | |
| C02 | O02 | doub | 1.22Å | 1.23Å | |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | C09 | sing | 1.53Å | 1.49Å | |
| C07 | C10 | sing | 1.47Å | 1.43Å | |
| C07 | S01 | sing | 1.76Å | 1.82Å | Aromatic |
| C08 | C11 | doub | 1.42Å | 1.41Å | Aromatic |
| C09 | O01 | sing | 1.45Å | 1.44Å | |
| C10 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | H04 | sing | 1.08Å | 1.08Å | |
| C03 | H05 | sing | 1.08Å | 1.08Å | |
| C05 | H06 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H08 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C11 | H01 | sing | 1.08Å | 1.08Å | |
| C12 | H02 | sing | 1.08Å | 1.08Å | |
| C14 | H07 | sing | 1.08Å | 1.08Å | |
| C16 | H03 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C08 | 112.4° | 118.0° |
| N01 | C07 | C10 | 128.8° | 124.9° |
| N01 | C07 | S01 | 112.9° | 110.3° |
| N01 | C08 | C01 | 116.0° | 113.0° |
| N01 | C08 | C11 | 126.9° | 128.5° |
| N03 | N02 | C12 | 105.9° | 109.4° |
| N02 | N03 | C13 | 110.0° | 108.0° |
| N02 | N03 | C14 | 128.5° | 132.2° |
| N02 | C12 | C10 | 112.5° | 108.8° |
| N02 | C12 | H02 | 123.8° | 125.6° |
| C13 | N03 | C14 | 121.5° | 119.7° |
| N03 | C13 | N04 | 120.0° | 120.7° |
| N03 | C13 | C10 | 108.5° | 106.8° |
| N03 | C14 | C16 | 116.6° | 119.2° |
| N03 | C14 | H07 | 121.7° | 120.4° |
| C13 | N04 | C15 | 117.9° | 120.8° |
| N04 | C13 | C10 | 131.5° | 132.5° |
| N04 | C15 | C16 | 123.7° | 120.2° |
| N04 | C15 | H04 | 118.2° | 119.9° |
| C05 | C01 | C08 | 121.9° | 120.5° |
| C05 | C01 | S01 | 129.5° | 131.2° |
| C01 | C05 | C04 | 121.9° | 119.9° |
| C01 | C05 | H06 | 119.1° | 120.0° |
| C08 | C01 | S01 | 108.6° | 108.3° |
| C01 | C08 | C11 | 117.1° | 118.5° |
| C01 | S01 | C07 | 90.1° | 90.4° |
| C04 | C02 | O01 | 127.2° | 120.0° |
| C04 | C02 | O02 | 119.3° | 120.0° |
| C02 | C04 | C03 | 121.7° | 120.2° |
| C02 | C04 | C05 | 123.5° | 120.1° |
| O01 | C02 | O02 | 113.5° | 120.0° |
| C02 | O01 | C09 | 124.4° | 117.0° |
| C04 | C03 | C11 | 123.3° | 120.6° |
| C03 | C04 | C05 | 114.8° | 119.7° |
| C04 | C03 | H05 | 118.4° | 119.7° |
| C03 | C11 | C08 | 121.0° | 120.8° |
| C11 | C03 | H05 | 118.3° | 119.8° |
| C03 | C11 | H01 | 119.5° | 119.6° |
| C04 | C05 | H06 | 119.0° | 120.0° |
| C06 | C09 | O01 | 103.7° | 109.5° |
| C09 | C06 | H12 | 109.5° | 109.5° |
| C09 | C06 | H11 | 109.5° | 109.4° |
| C09 | C06 | H10 | 109.5° | 109.5° |
| C06 | C09 | H08 | 110.9° | 109.5° |
| C06 | C09 | H09 | 110.9° | 109.5° |
| C10 | C07 | S01 | 118.3° | 124.9° |
| C07 | C10 | C12 | 124.1° | 126.5° |
| C07 | C10 | C13 | 132.8° | 126.5° |
| C08 | C11 | H01 | 119.5° | 119.6° |
| O01 | C09 | H08 | 110.9° | 109.4° |
| O01 | C09 | H09 | 110.9° | 109.5° |
| C12 | C10 | C13 | 103.1° | 107.0° |
| C10 | C12 | H02 | 123.8° | 125.6° |
| C14 | C16 | C15 | 120.3° | 119.3° |
| C16 | C14 | H07 | 121.7° | 120.4° |
| C14 | C16 | H03 | 119.9° | 120.3° |
| C16 | C15 | H04 | 118.2° | 119.9° |
| C15 | C16 | H03 | 119.8° | 120.3° |
| H12 | C06 | H11 | 109.5° | 109.5° |
| H12 | C06 | H10 | 109.5° | 109.5° |
| H11 | C06 | H10 | 109.5° | 109.5° |
| H08 | C09 | H09 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C08 | C01 | 1.1° | 0.0° |
| N01 | C07 | S01 | C01 | 1.0° | 0.2° |
| N01 | C07 | C10 | S01 | 177.5° | 179.8° |
| C07 | N01 | C08 | C11 | 179.1° | 180.0° |
| N01 | C07 | C10 | C12 | 4.0° | 179.7° |
| N01 | C07 | C10 | C13 | 177.9° | 0.0° |
| N01 | C08 | C01 | C05 | 179.7° | 180.0° |
| N01 | C08 | C01 | C11 | 179.8° | 180.0° |
| N01 | C08 | C01 | S01 | 0.4° | 0.2° |
| N01 | C08 | C11 | C03 | 179.8° | 180.0° |
| C08 | N01 | C07 | C10 | 178.9° | 180.0° |
| C08 | N01 | C07 | S01 | 1.3° | 0.2° |
| N01 | C08 | C11 | H01 | 0.2° | 0.1° |
| N02 | N03 | C13 | C14 | 179.9° | 180.0° |
| N02 | N03 | C13 | N04 | 179.8° | 180.0° |
| N03 | N02 | C12 | C10 | 0.7° | 0.0° |
| N02 | N03 | C13 | C10 | 0.1° | 0.0° |
| N02 | N03 | C14 | C16 | 179.4° | 180.0° |
| N03 | N02 | C12 | H02 | 179.3° | 180.0° |
| N02 | N03 | C14 | H07 | 0.6° | 0.0° |
| C12 | N02 | N03 | C13 | 0.3° | 0.0° |
| C12 | N02 | N03 | C14 | 179.5° | 180.0° |
| N02 | C12 | C10 | C07 | 179.2° | 179.7° |
| N02 | C12 | C10 | H02 | 180.0° | 179.9° |
| N02 | C12 | C10 | C13 | 0.7° | 0.0° |
| N03 | C13 | N04 | C10 | 179.6° | 179.9° |
| N03 | C13 | N04 | C15 | 0.2° | 0.1° |
| N03 | C13 | C10 | C07 | 178.8° | 179.7° |
| N03 | C13 | C10 | C12 | 0.5° | 0.0° |
| C13 | N03 | C14 | C16 | 0.8° | 0.0° |
| C13 | N03 | C14 | H07 | 179.2° | 180.0° |
| C14 | N03 | C13 | N04 | 0.3° | 0.0° |
| C14 | N03 | C13 | C10 | 180.0° | 180.0° |
| N03 | C14 | C16 | H07 | 180.0° | 180.0° |
| N03 | C14 | C16 | C15 | 0.7° | 0.0° |
| N03 | C14 | C16 | H03 | 179.3° | 180.0° |
| N04 | C13 | C10 | C07 | 1.5° | 0.2° |
| N04 | C13 | C10 | C12 | 179.9° | 179.9° |
| C13 | N04 | C15 | C16 | 0.3° | 0.1° |
| C13 | N04 | C15 | H04 | 179.7° | 179.9° |
| C15 | N04 | C13 | C10 | 179.4° | 180.0° |
| N04 | C15 | C16 | C14 | 0.2° | 0.0° |
| N04 | C15 | C16 | H04 | 180.0° | 180.0° |
| N04 | C15 | C16 | H03 | 179.8° | 179.9° |
| C05 | C01 | C08 | S01 | 180.0° | 179.8° |
| C01 | C05 | C04 | C02 | 178.9° | 180.0° |
| C01 | C05 | C04 | C03 | 0.6° | 0.2° |
| C01 | C05 | C04 | H06 | 180.0° | 179.9° |
| C05 | C01 | S01 | C07 | 179.6° | 180.0° |
| C05 | C01 | C08 | C11 | 0.1° | 0.0° |
| C01 | C08 | C11 | C03 | 0.0° | 0.0° |
| C08 | C01 | C05 | C04 | 0.2° | 0.0° |
| C08 | C01 | S01 | C07 | 0.3° | 0.2° |
| C08 | C01 | C05 | H06 | 179.8° | 180.0° |
| C01 | C08 | C11 | H01 | 180.0° | 179.9° |
| S01 | C01 | C05 | C04 | 179.8° | 179.7° |
| C01 | S01 | C07 | C10 | 178.8° | 179.9° |
| S01 | C01 | C08 | C11 | 179.9° | 179.8° |
| S01 | C01 | C05 | H06 | 0.2° | 0.3° |
| C04 | C02 | O01 | O02 | 178.7° | 180.0° |
| C02 | C04 | C03 | C05 | 178.4° | 179.8° |
| C02 | C04 | C03 | C11 | 179.1° | 180.0° |
| C04 | C02 | O01 | C09 | 57.9° | 180.0° |
| C02 | C04 | C03 | H05 | 0.9° | 0.2° |
| C02 | C04 | C05 | H06 | 1.1° | 0.1° |
| O01 | C02 | C04 | C03 | 112.1° | 0.0° |
| O01 | C02 | C04 | C05 | 69.7° | 179.8° |
| C02 | O01 | C09 | C06 | 97.2° | 180.0° |
| C02 | O01 | C09 | H08 | 21.9° | 60.0° |
| C02 | O01 | C09 | H09 | 143.7° | 60.0° |
| O02 | C02 | C04 | C03 | 66.6° | 180.0° |
| O02 | C02 | C04 | C05 | 111.6° | 0.2° |
| O02 | C02 | O01 | C09 | 123.4° | 0.0° |
| C04 | C03 | C11 | H05 | 180.0° | 179.8° |
| C04 | C03 | C11 | C08 | 0.5° | 0.1° |
| C03 | C04 | C05 | H06 | 179.4° | 179.9° |
| C04 | C03 | C11 | H01 | 179.5° | 180.0° |
| C11 | C03 | C04 | C05 | 0.7° | 0.2° |
| C03 | C11 | C08 | H01 | 180.0° | 179.9° |
| C05 | C04 | C03 | H05 | 179.3° | 180.0° |
| C06 | C09 | O01 | H08 | 119.1° | 120.0° |
| C06 | C09 | O01 | H09 | 119.1° | 120.1° |
| C09 | C06 | H12 | H11 | 120.0° | 119.9° |
| C09 | C06 | H12 | H10 | 120.0° | 120.1° |
| C09 | C06 | H11 | H10 | 120.0° | 120.0° |
| C06 | C09 | H08 | H09 | 122.7° | 120.0° |
| C07 | C10 | C12 | C13 | 178.5° | 179.7° |
| C07 | C10 | C12 | H02 | 0.8° | 0.4° |
| S01 | C07 | C10 | C12 | 173.5° | 0.1° |
| S01 | C07 | C10 | C13 | 4.6° | 179.7° |
| C08 | C11 | C03 | H05 | 179.6° | 179.9° |
| O01 | C09 | C06 | H12 | 180.0° | 60.0° |
| O01 | C09 | C06 | H11 | 60.0° | 180.0° |
| O01 | C09 | C06 | H10 | 60.0° | 60.0° |
| O01 | C09 | H08 | H09 | 122.7° | 120.0° |
| C13 | C10 | C12 | H02 | 179.3° | 180.0° |
| C14 | C16 | C15 | H03 | 180.0° | 180.0° |
| C14 | C16 | C15 | H04 | 179.8° | 180.0° |
| C15 | C16 | C14 | H07 | 179.3° | 180.0° |
| H04 | C15 | C16 | H03 | 0.2° | 0.1° |
| H05 | C03 | C11 | H01 | 0.4° | 0.2° |
| H12 | C06 | H11 | H10 | 120.0° | 120.1° |
| H12 | C06 | C09 | H08 | 60.9° | NaN° |
| H12 | C06 | C09 | H09 | 60.9° | 60.0° |
| H11 | C06 | C09 | H08 | 59.1° | 60.0° |
| H11 | C06 | C09 | H09 | 179.1° | 60.0° |
| H10 | C06 | C09 | H08 | 179.1° | 59.9° |
| H10 | C06 | C09 | H09 | 59.1° | 179.9° |
| H07 | C14 | C16 | H03 | 0.7° | 0.0° |
