A1A5C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.22Å | 1.25Å | |
| C13 | O2 | sing | 1.35Å | 1.25Å | |
| C13 | C12 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.78Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.77Å | |
| C6 | C5 | doub | 1.42Å | 1.43Å | Aromatic |
| N2 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C3 | sing | 1.45Å | 1.46Å | Aromatic |
| C15 | S2 | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| S2 | C2 | sing | 1.75Å | 1.73Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | O2 | 121.1° | 120.0° |
| O1 | C13 | C12 | 117.7° | 120.0° |
| O2 | C13 | C12 | 121.2° | 120.0° |
| C13 | O2 | H12 | 109.5° | 117.1° |
| C13 | C12 | C11 | 116.9° | 120.2° |
| C13 | C12 | C7 | 125.4° | 120.3° |
| C12 | C11 | C10 | 122.1° | 119.9° |
| C11 | C12 | C7 | 117.7° | 119.5° |
| C12 | C11 | H10 | 118.9° | 120.1° |
| C11 | C10 | C9 | 119.6° | 120.4° |
| C11 | C10 | H9 | 120.2° | 119.8° |
| C10 | C11 | H10 | 118.9° | 120.0° |
| C12 | C7 | S1 | 127.5° | 120.1° |
| C12 | C7 | C8 | 119.2° | 119.7° |
| C10 | C9 | C8 | 119.4° | 120.5° |
| C10 | C9 | H8 | 120.3° | 119.8° |
| C9 | C10 | H9 | 120.2° | 119.8° |
| S1 | C7 | C8 | 113.3° | 120.2° |
| C7 | S1 | C6 | 115.2° | 100.0° |
| C7 | C8 | C9 | 122.0° | 120.0° |
| C7 | C8 | H7 | 119.0° | 120.0° |
| C14 | N1 | C6 | 118.2° | 121.2° |
| N1 | C14 | N2 | 129.3° | 122.2° |
| N1 | C14 | H11 | 115.4° | 118.9° |
| N1 | C6 | S1 | 117.8° | 120.5° |
| N1 | C6 | C5 | 120.4° | 118.9° |
| C8 | C9 | H8 | 120.3° | 119.8° |
| C9 | C8 | H7 | 119.0° | 120.0° |
| C14 | N2 | C15 | 112.1° | 121.0° |
| N2 | C14 | H11 | 115.3° | 118.9° |
| S1 | C6 | C5 | 121.8° | 120.5° |
| C6 | C5 | C15 | 113.8° | 117.5° |
| C6 | C5 | C3 | 135.3° | 130.5° |
| N2 | C15 | C5 | 126.2° | 119.1° |
| N2 | C15 | S2 | 121.6° | 131.2° |
| C15 | C5 | C3 | 110.9° | 112.0° |
| C5 | C15 | S2 | 112.2° | 109.6° |
| C5 | C3 | C4 | 127.2° | 122.6° |
| C5 | C3 | C2 | 111.4° | 114.8° |
| C15 | S2 | C2 | 90.5° | 92.2° |
| C4 | C3 | C2 | 121.5° | 122.6° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C2 | S2 | 115.0° | 111.4° |
| C3 | C2 | C1 | 126.6° | 124.3° |
| S2 | C2 | C1 | 118.5° | 124.3° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.5° |
| H6 | C4 | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | O2 | C12 | 179.8° | 180.0° |
| O1 | C13 | C12 | C11 | 20.5° | 179.5° |
| O1 | C13 | C12 | C7 | 158.1° | 0.0° |
| O1 | C13 | O2 | H12 | 0.0° | 0.0° |
| O2 | C13 | C12 | C11 | 159.7° | 0.5° |
| O2 | C13 | C12 | C7 | 21.7° | 180.0° |
| C13 | C12 | C11 | C7 | 178.7° | 179.5° |
| C13 | C12 | C11 | C10 | 179.7° | 179.8° |
| C13 | C12 | C7 | S1 | 2.7° | 0.4° |
| C13 | C12 | C7 | C8 | 179.5° | 180.0° |
| C13 | C12 | C11 | H10 | 0.3° | 0.3° |
| C12 | C13 | O2 | H12 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C7 | S1 | 178.6° | 180.0° |
| C11 | C12 | C7 | C8 | 1.9° | 0.5° |
| C12 | C11 | C10 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | C7 | 1.0° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | H8 | 179.7° | 179.7° |
| C12 | C7 | S1 | C8 | 176.9° | 179.6° |
| C12 | C7 | C8 | C9 | 1.8° | 0.5° |
| C12 | C7 | S1 | C6 | 62.0° | 77.7° |
| C7 | C12 | C11 | H10 | 179.0° | 179.8° |
| C12 | C7 | C8 | H7 | 178.2° | 179.5° |
| C10 | C9 | C8 | C7 | 0.7° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 179.3° | 179.7° |
| C7 | S1 | C6 | N1 | 31.1° | 5.2° |
| S1 | C7 | C8 | C9 | 179.0° | 180.0° |
| C7 | S1 | C6 | C5 | 150.8° | 174.8° |
| S1 | C7 | C8 | H7 | 1.0° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | S1 | C6 | 121.1° | 102.8° |
| C7 | C8 | C9 | H8 | 179.3° | 179.9° |
| N1 | C14 | N2 | H11 | 180.0° | 180.0° |
| C14 | N1 | C6 | S1 | 179.5° | 179.9° |
| C14 | N1 | C6 | C5 | 1.4° | 0.1° |
| N1 | C14 | N2 | C15 | 0.3° | 0.0° |
| C6 | N1 | C14 | N2 | 1.1° | 0.1° |
| N1 | C6 | S1 | C5 | 178.1° | 180.0° |
| N1 | C6 | C5 | C15 | 1.0° | 0.1° |
| N1 | C6 | C5 | C3 | 179.4° | 180.0° |
| C6 | N1 | C14 | H11 | 178.9° | 180.0° |
| C8 | C9 | C10 | H9 | 179.7° | 180.0° |
| C14 | N2 | C15 | C5 | 0.1° | 0.0° |
| C14 | N2 | C15 | S2 | 179.7° | 180.0° |
| S1 | C6 | C5 | C15 | 179.1° | 179.9° |
| S1 | C6 | C5 | C3 | 1.4° | 0.0° |
| C6 | C5 | C15 | N2 | 0.3° | 0.1° |
| C6 | C5 | C15 | C3 | 179.7° | 179.9° |
| C6 | C5 | C15 | S2 | 179.9° | 180.0° |
| C6 | C5 | C3 | C4 | 0.8° | 0.1° |
| C6 | C5 | C3 | C2 | 179.3° | 180.0° |
| N2 | C15 | C5 | S2 | 179.8° | 180.0° |
| N2 | C15 | C5 | C3 | 180.0° | 180.0° |
| N2 | C15 | S2 | C2 | 179.7° | 180.0° |
| C15 | N2 | C14 | H11 | 179.7° | 180.0° |
| C15 | C5 | C3 | C4 | 179.6° | 180.0° |
| C15 | C5 | C3 | C2 | 0.2° | 0.1° |
| C5 | C15 | S2 | C2 | 0.5° | 0.0° |
| C3 | C5 | C15 | S2 | 0.3° | 0.1° |
| C5 | C3 | C4 | C2 | 179.8° | 179.9° |
| C5 | C3 | C2 | S2 | 0.6° | 0.1° |
| C5 | C3 | C2 | C1 | 179.7° | 179.9° |
| C5 | C3 | C4 | H5 | 89.9° | 89.9° |
| C5 | C3 | C4 | H6 | 150.1° | 30.1° |
| C5 | C3 | C4 | H4 | 30.1° | 150.1° |
| C15 | S2 | C2 | C3 | 0.7° | 0.0° |
| C15 | S2 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | S2 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H4 | 120.0° | 120.1° |
| C3 | C4 | H6 | H4 | 120.0° | 120.0° |
| C3 | C2 | S2 | C1 | 179.7° | 180.0° |
| C3 | C2 | C1 | H2 | 179.6° | 90.0° |
| C3 | C2 | C1 | H3 | 60.4° | 150.0° |
| C3 | C2 | C1 | H1 | 59.6° | 30.0° |
| C2 | C3 | C4 | H5 | 89.9° | 90.0° |
| C2 | C3 | C4 | H6 | 30.1° | 150.0° |
| C2 | C3 | C4 | H4 | 150.0° | 30.1° |
| S2 | C2 | C1 | H2 | 0.0° | 90.0° |
| S2 | C2 | C1 | H3 | 120.0° | 30.0° |
| S2 | C2 | C1 | H1 | 120.0° | 150.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H8 | C9 | C10 | H9 | 0.3° | 0.3° |
| H8 | C9 | C8 | H7 | 0.7° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.0° |
| H5 | C4 | H6 | H4 | 120.0° | 120.0° |
