A1DAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.40Å | |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.34Å | 1.37Å | |
| O2 | C3 | doub | 1.21Å | 1.21Å | |
| O1 | C4 | sing | 1.45Å | 1.47Å | |
| O3 | C4 | sing | 1.43Å | 1.45Å | |
| C7 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C9 | sing | 1.36Å | 1.35Å | |
| C8 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| C9 | C11 | sing | 1.41Å | 1.51Å | |
| C9 | N | doub | 1.31Å | 1.31Å | |
| C12 | C11 | sing | 1.40Å | 1.45Å | |
| C11 | O4 | doub | 1.22Å | 1.25Å | |
| N | S | sing | 1.57Å | 1.63Å | |
| N1 | C12 | doub | 1.31Å | 1.30Å | |
| S | N1 | sing | 1.57Å | 1.65Å | |
| C5 | H | sing | 1.08Å | 1.08Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | CL1 | sing | 1.74Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C2 | 119.4° | 119.3° |
| C1 | C | C3 | 108.5° | 108.1° |
| C | C1 | C4 | 109.2° | 106.3° |
| C | C1 | C5 | 120.4° | 120.4° |
| C2 | C | C3 | 132.1° | 132.6° |
| C | C2 | O | 118.6° | 120.1° |
| C | C2 | C6 | 120.5° | 119.6° |
| C | C3 | O1 | 108.4° | 110.2° |
| C | C3 | O2 | 130.4° | 124.9° |
| C4 | C1 | C5 | 130.3° | 133.4° |
| C1 | C4 | O1 | 103.3° | 106.4° |
| C1 | C4 | O3 | 112.7° | 110.1° |
| C1 | C4 | C7 | 115.1° | 110.1° |
| C1 | C5 | C8 | 119.7° | 120.1° |
| C1 | C5 | H | 120.1° | 120.0° |
| O | C2 | C6 | 120.6° | 120.2° |
| C2 | O | C9 | 118.7° | 118.0° |
| C2 | C6 | C8 | 119.3° | 120.3° |
| C2 | C6 | H1 | 120.4° | 119.9° |
| O1 | C3 | O2 | 121.2° | 124.9° |
| C3 | O1 | C4 | 110.6° | 109.0° |
| O1 | C4 | O3 | 108.6° | 110.2° |
| O1 | C4 | C7 | 105.0° | 110.0° |
| O3 | C4 | C7 | 111.4° | 110.0° |
| C4 | O3 | C10 | 123.1° | 114.0° |
| C4 | C7 | H2 | 109.5° | 109.4° |
| C4 | C7 | H3 | 109.4° | 109.4° |
| C4 | C7 | H4 | 109.5° | 109.5° |
| C5 | C8 | C6 | 120.6° | 120.3° |
| C8 | C5 | H | 120.1° | 119.9° |
| C5 | C8 | H5 | 119.7° | 119.8° |
| O | C9 | C11 | 110.7° | 119.0° |
| O | C9 | N | 121.8° | 119.0° |
| C8 | C6 | H1 | 120.4° | 119.9° |
| C6 | C8 | H5 | 119.7° | 119.8° |
| O3 | C10 | H6 | 109.5° | 109.5° |
| O3 | C10 | H7 | 109.5° | 109.4° |
| O3 | C10 | H8 | 109.5° | 109.4° |
| C11 | C9 | N | 127.1° | 121.9° |
| C9 | C11 | C12 | 114.7° | 124.2° |
| C9 | C11 | O4 | 123.9° | 117.9° |
| C9 | N | S | 122.1° | 117.5° |
| C12 | C11 | O4 | 121.4° | 117.9° |
| C11 | C12 | N1 | 124.5° | 122.0° |
| C11 | C12 | CL1 | 131.6° | 118.9° |
| N | S | N1 | 106.3° | 116.6° |
| C12 | N1 | S | 125.3° | 117.7° |
| N1 | C12 | CL1 | 98.3° | 119.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C2 | C3 | 178.9° | 179.9° |
| C | C1 | C4 | C5 | 179.0° | 180.0° |
| C1 | C | C2 | O | 172.1° | 180.0° |
| C1 | C | C2 | C6 | 2.0° | 0.3° |
| C1 | C | C3 | O1 | 2.2° | 0.0° |
| C1 | C | C3 | O2 | 176.4° | 180.0° |
| C | C1 | C4 | O1 | 2.4° | 0.1° |
| C | C1 | C4 | O3 | 114.6° | 119.3° |
| C | C1 | C4 | C7 | 116.2° | 119.3° |
| C | C1 | C5 | C8 | 0.1° | 0.2° |
| C | C1 | C5 | H | 179.9° | 179.9° |
| C2 | C | C1 | C4 | 178.0° | 180.0° |
| C2 | C | C1 | C5 | 1.2° | 0.0° |
| C | C2 | O | C6 | 174.1° | 179.7° |
| C2 | C | C3 | O1 | 178.8° | 180.0° |
| C2 | C | C3 | O2 | 2.6° | 0.1° |
| C | C2 | O | C9 | 105.4° | 83.4° |
| C | C2 | C6 | C8 | 1.6° | 0.2° |
| C | C2 | C6 | H1 | 178.5° | 179.7° |
| C3 | C | C1 | C4 | 2.9° | 0.1° |
| C3 | C | C1 | C5 | 178.0° | 180.0° |
| C3 | C | C2 | O | 9.0° | 0.1° |
| C3 | C | C2 | C6 | 176.9° | 179.8° |
| C | C3 | O1 | O2 | 178.8° | 180.0° |
| C | C3 | O1 | C4 | 0.6° | 0.0° |
| C1 | C4 | O1 | C3 | 1.0° | 0.0° |
| C1 | C4 | O1 | O3 | 119.9° | 119.3° |
| C1 | C4 | O1 | C7 | 120.9° | 119.2° |
| C1 | C4 | O3 | C7 | 131.1° | 121.5° |
| C4 | C1 | C5 | C8 | 179.1° | 179.7° |
| C1 | C4 | O3 | C10 | 42.3° | 175.0° |
| C4 | C1 | C5 | H | 0.9° | 0.0° |
| C1 | C4 | C7 | H2 | 180.0° | 60.0° |
| C1 | C4 | C7 | H3 | 60.0° | 180.0° |
| C1 | C4 | C7 | H4 | 60.0° | 60.0° |
| C5 | C1 | C4 | O1 | 178.5° | 180.0° |
| C5 | C1 | C4 | O3 | 64.4° | 60.7° |
| C5 | C1 | C4 | C7 | 64.8° | 60.8° |
| C1 | C5 | C8 | H | 180.0° | 179.7° |
| C1 | C5 | C8 | C6 | 0.6° | 0.3° |
| C1 | C5 | C8 | H5 | 179.5° | 179.7° |
| O | C2 | C6 | C8 | 172.4° | 180.0° |
| C2 | O | C9 | C11 | 179.3° | 174.2° |
| C2 | O | C9 | N | 7.0° | 5.4° |
| O | C2 | C6 | H1 | 7.6° | 0.0° |
| C2 | C6 | C8 | C5 | 0.3° | 0.0° |
| C6 | C2 | O | C9 | 80.6° | 96.8° |
| C2 | C6 | C8 | H1 | 180.0° | 180.0° |
| C2 | C6 | C8 | H5 | 179.7° | 180.0° |
| C3 | O1 | C4 | O3 | 118.8° | 119.2° |
| C3 | O1 | C4 | C7 | 122.0° | 119.3° |
| O2 | C3 | O1 | C4 | 178.2° | 180.0° |
| O1 | C4 | O3 | C7 | 115.1° | 121.5° |
| O1 | C4 | O3 | C10 | 71.5° | 58.0° |
| O1 | C4 | C7 | H2 | 67.2° | 56.9° |
| O1 | C4 | C7 | H3 | 172.8° | 63.0° |
| O1 | C4 | C7 | H4 | 52.8° | 176.9° |
| O3 | C4 | C7 | H2 | 50.2° | 178.5° |
| O3 | C4 | C7 | H3 | 69.9° | 58.5° |
| O3 | C4 | C7 | H4 | 170.2° | 61.5° |
| C4 | O3 | C10 | H6 | 180.0° | 60.0° |
| C4 | O3 | C10 | H7 | 60.0° | 60.0° |
| C4 | O3 | C10 | H8 | 60.0° | 180.0° |
| C7 | C4 | O3 | C10 | 173.4° | 63.5° |
| C4 | C7 | H2 | H3 | 120.0° | 119.9° |
| C4 | C7 | H2 | H4 | 120.0° | 120.0° |
| C4 | C7 | H3 | H4 | 120.0° | 120.0° |
| C5 | C8 | C6 | H5 | 180.0° | 180.0° |
| C5 | C8 | C6 | H1 | 179.8° | 180.0° |
| O | C9 | C11 | N | 173.3° | 179.7° |
| O | C9 | C11 | C12 | 172.6° | 179.8° |
| O | C9 | C11 | O4 | 7.2° | 0.0° |
| O | C9 | N | S | 171.5° | 179.8° |
| C6 | C8 | C5 | H | 179.4° | 180.0° |
| O3 | C10 | H6 | H7 | 120.0° | 120.0° |
| O3 | C10 | H6 | H8 | 120.0° | 120.0° |
| O3 | C10 | H7 | H8 | 120.0° | 119.9° |
| C9 | C11 | C12 | O4 | 179.8° | 179.8° |
| C11 | C9 | N | S | 1.1° | 0.5° |
| C9 | C11 | C12 | N1 | 0.3° | 0.3° |
| C9 | C11 | C12 | CL1 | 147.3° | 179.7° |
| N | C9 | C11 | C12 | 0.7° | 0.6° |
| N | C9 | C11 | O4 | 179.5° | 179.7° |
| C9 | N | S | N1 | 0.9° | 0.3° |
| C11 | C12 | N1 | CL1 | 156.1° | 180.0° |
| C11 | C12 | N1 | S | 0.3° | 0.0° |
| O4 | C11 | C12 | N1 | 179.9° | 180.0° |
| O4 | C11 | C12 | CL1 | 32.4° | 0.0° |
| N | S | N1 | C12 | 0.5° | 0.0° |
| S | N1 | C12 | CL1 | 155.8° | 180.0° |
| H | C5 | C8 | H5 | 0.6° | 0.0° |
| H1 | C6 | C8 | H5 | 0.3° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H6 | C10 | H7 | H8 | 120.0° | 120.1° |
