A1CXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C05 | sing | 1.36Å | 1.40Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| O18 | C06 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| O16 | C01 | doub | 1.22Å | 1.19Å | |
| C07 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.47Å | 1.53Å | |
| C01 | C08 | sing | 1.47Å | 1.53Å | |
| C08 | N15 | doub | 1.29Å | 1.42Å | Aromatic |
| C08 | S21 | sing | 1.76Å | 1.59Å | Aromatic |
| N15 | C09 | sing | 1.33Å | 1.60Å | Aromatic |
| S21 | C14 | sing | 1.76Å | 1.59Å | Aromatic |
| C14 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.42Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | O19 | sing | 1.36Å | 1.40Å | |
| C12 | O20 | sing | 1.36Å | 1.40Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| O17 | H6 | sing | 0.97Å | 0.95Å | |
| O18 | H7 | sing | 0.97Å | 0.95Å | |
| O19 | H8 | sing | 0.97Å | 0.95Å | |
| O20 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C05 | C04 | 120.2° | 120.0° |
| O17 | C05 | C06 | 120.1° | 119.9° |
| C05 | O17 | H6 | 109.5° | 113.9° |
| C04 | C05 | C06 | 119.7° | 120.1° |
| C05 | C04 | C03 | 119.7° | 120.2° |
| C05 | C04 | H2 | 120.1° | 119.9° |
| C05 | C06 | O18 | 120.2° | 120.0° |
| C05 | C06 | C07 | 119.8° | 120.0° |
| C04 | C03 | C02 | 120.9° | 120.0° |
| C04 | C03 | H1 | 119.6° | 120.0° |
| C03 | C04 | H2 | 120.2° | 119.9° |
| O18 | C06 | C07 | 120.0° | 120.0° |
| C06 | O18 | H7 | 109.5° | 114.0° |
| C06 | C07 | C02 | 121.0° | 119.8° |
| C06 | C07 | H3 | 119.5° | 120.1° |
| C03 | C02 | C07 | 118.7° | 119.8° |
| C03 | C02 | C01 | 119.9° | 120.1° |
| C02 | C03 | H1 | 119.6° | 120.0° |
| O16 | C01 | C02 | 120.3° | 119.9° |
| O16 | C01 | C08 | 120.3° | 120.0° |
| C07 | C02 | C01 | 121.1° | 120.1° |
| C02 | C07 | H3 | 119.5° | 120.1° |
| C02 | C01 | C08 | 119.4° | 120.0° |
| C01 | C08 | N15 | 125.1° | 124.9° |
| C01 | C08 | S21 | 127.0° | 124.9° |
| N15 | C08 | S21 | 107.8° | 110.2° |
| C08 | N15 | C09 | 109.6° | 118.2° |
| C08 | S21 | C14 | 106.0° | 90.3° |
| N15 | C09 | C14 | 109.0° | 113.0° |
| N15 | C09 | C10 | 128.4° | 128.7° |
| S21 | C14 | C09 | 107.6° | 108.3° |
| S21 | C14 | C13 | 134.0° | 131.3° |
| C09 | C14 | C13 | 118.3° | 120.4° |
| C14 | C09 | C10 | 122.6° | 118.3° |
| C14 | C13 | C12 | 119.4° | 120.1° |
| C14 | C13 | H5 | 120.3° | 120.0° |
| C09 | C10 | C11 | 119.6° | 120.5° |
| C09 | C10 | H4 | 120.2° | 119.7° |
| C10 | C11 | C12 | 119.1° | 120.7° |
| C10 | C11 | O19 | 120.1° | 119.7° |
| C11 | C10 | H4 | 120.2° | 119.7° |
| C13 | C12 | C11 | 121.0° | 119.9° |
| C13 | C12 | O20 | 119.6° | 120.0° |
| C12 | C13 | H5 | 120.3° | 119.9° |
| C12 | C11 | O19 | 120.8° | 119.6° |
| C11 | C12 | O20 | 119.4° | 120.1° |
| C11 | O19 | H8 | 109.5° | 114.0° |
| C12 | O20 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C05 | C04 | C06 | 179.4° | 179.9° |
| O17 | C05 | C04 | C03 | 178.7° | 179.9° |
| O17 | C05 | C06 | O18 | 0.3° | 0.1° |
| O17 | C05 | C06 | C07 | 179.6° | 179.8° |
| O17 | C05 | C04 | H2 | 1.3° | 0.0° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | O18 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.3° |
| C05 | C04 | C03 | C02 | 3.2° | 0.0° |
| C05 | C04 | C03 | H1 | 176.8° | 180.0° |
| C04 | C05 | O17 | H6 | 180.0° | 90.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C05 | C06 | O18 | C07 | 180.0° | 179.7° |
| C05 | C06 | C07 | C02 | 1.3° | 0.6° |
| C06 | C05 | C04 | H2 | 179.3° | 180.0° |
| C05 | C06 | C07 | H3 | 178.6° | 180.0° |
| C06 | C05 | O17 | H6 | 0.6° | 90.1° |
| C05 | C06 | O18 | H7 | 180.0° | 90.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 4.6° | 0.2° |
| C04 | C03 | C02 | C01 | 179.9° | 179.9° |
| O18 | C06 | C07 | C02 | 178.7° | 179.7° |
| O18 | C06 | C07 | H3 | 1.3° | 0.2° |
| C06 | C07 | C02 | C03 | 3.7° | 0.5° |
| C06 | C07 | C02 | H3 | 180.0° | 179.5° |
| C06 | C07 | C02 | C01 | 178.9° | 179.8° |
| C07 | C06 | O18 | H7 | 0.0° | 89.8° |
| C03 | C02 | C01 | O16 | 27.5° | 27.6° |
| C03 | C02 | C07 | C01 | 175.2° | 179.7° |
| C03 | C02 | C01 | C08 | 152.9° | 152.2° |
| C02 | C03 | C04 | H2 | 176.8° | 180.0° |
| C03 | C02 | C07 | H3 | 176.3° | 180.0° |
| O16 | C01 | C02 | C07 | 147.7° | 152.7° |
| O16 | C01 | C02 | C08 | 179.7° | 179.8° |
| O16 | C01 | C08 | N15 | 177.3° | 6.5° |
| O16 | C01 | C08 | S21 | 3.7° | 173.8° |
| C07 | C02 | C01 | C08 | 32.0° | 27.5° |
| C07 | C02 | C03 | H1 | 175.4° | 179.7° |
| C02 | C01 | C08 | N15 | 2.3° | 173.7° |
| C02 | C01 | C08 | S21 | 176.6° | 5.9° |
| C01 | C02 | C03 | H1 | 0.1° | 0.0° |
| C01 | C02 | C07 | H3 | 1.1° | 0.3° |
| C01 | C08 | N15 | S21 | 179.1° | 179.7° |
| C01 | C08 | N15 | C09 | 179.2° | 180.0° |
| C01 | C08 | S21 | C14 | 179.2° | 180.0° |
| N15 | C08 | S21 | C14 | 0.1° | 0.3° |
| C08 | N15 | C09 | C14 | 0.1° | 0.1° |
| C08 | N15 | C09 | C10 | 179.9° | 179.8° |
| S21 | C08 | N15 | C09 | 0.0° | 0.3° |
| C08 | S21 | C14 | C09 | 0.2° | 0.2° |
| C08 | S21 | C14 | C13 | 179.8° | 179.8° |
| N15 | C09 | C14 | S21 | 0.2° | 0.1° |
| N15 | C09 | C14 | C10 | 179.8° | 179.9° |
| N15 | C09 | C14 | C13 | 179.9° | 179.9° |
| N15 | C09 | C10 | C11 | 179.8° | 179.9° |
| N15 | C09 | C10 | H4 | 0.2° | 0.1° |
| S21 | C14 | C09 | C13 | 180.0° | 180.0° |
| S21 | C14 | C09 | C10 | 180.0° | 180.0° |
| S21 | C14 | C13 | C12 | 180.0° | 180.0° |
| S21 | C14 | C13 | H5 | 0.0° | 0.0° |
| C14 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C09 | C10 | H4 | 180.0° | 179.9° |
| C09 | C14 | C13 | H5 | 180.0° | 180.0° |
| C13 | C14 | C09 | C10 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | O20 | 179.9° | 180.0° |
| C09 | C10 | C11 | H4 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.0° | 0.1° |
| C09 | C10 | C11 | O19 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | O19 | 180.0° | 179.9° |
| C10 | C11 | C12 | O20 | 179.9° | 180.0° |
| C10 | C11 | O19 | H8 | 180.0° | 90.0° |
| C13 | C12 | C11 | O20 | 179.9° | 179.9° |
| C13 | C12 | C11 | O19 | 180.0° | 180.0° |
| C13 | C12 | O20 | H9 | 180.0° | 90.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | C11 | O19 | H8 | 0.0° | 90.1° |
| C11 | C12 | O20 | H9 | 0.1° | 89.9° |
| O19 | C11 | C12 | O20 | 0.1° | 0.1° |
| O19 | C11 | C10 | H4 | 0.0° | 0.1° |
| O20 | C12 | C13 | H5 | 0.1° | 0.0° |
| H1 | C03 | C04 | H2 | 3.2° | 0.1° |
