A1LU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | trip | 1.17Å | 1.19Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.42Å | |
| N1 | C9 | doub | 1.31Å | 1.28Å | |
| C9 | S | sing | 1.77Å | 1.76Å | |
| C9 | N2 | sing | 1.37Å | 1.35Å | |
| S | C10 | sing | 1.77Å | 1.81Å | |
| O3 | C13 | doub | 1.22Å | 1.25Å | |
| N2 | C11 | sing | 1.32Å | 1.37Å | |
| C13 | C12 | sing | 1.46Å | 1.54Å | |
| C13 | O2 | sing | 1.35Å | 1.24Å | |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | C12 | doub | 1.36Å | 1.51Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.05Å | 1.06Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 120.2° | 120.4° |
| C6 | C1 | C2 | 120.0° | 120.1° |
| C1 | C6 | H3 | 119.9° | 119.8° |
| C6 | C1 | H6 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H2 | 119.7° | 119.9° |
| C5 | C6 | H3 | 119.9° | 119.8° |
| C1 | C2 | C7 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | H6 | 120.0° | 119.9° |
| C5 | C4 | C3 | 119.3° | 119.9° |
| C5 | C4 | N1 | 119.8° | 120.0° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C7 | C2 | C3 | 120.1° | 120.1° |
| C2 | C7 | C8 | 171.9° | 180.0° |
| C2 | C3 | C4 | 120.2° | 119.7° |
| C2 | C3 | H7 | 119.9° | 120.1° |
| C7 | C8 | H4 | 180.0° | 179.9° |
| C3 | C4 | N1 | 120.6° | 120.1° |
| C4 | C3 | H7 | 119.9° | 120.2° |
| C4 | N1 | C9 | 116.0° | 120.0° |
| N1 | C9 | S | 126.4° | 126.6° |
| N1 | C9 | N2 | 121.2° | 126.5° |
| S | C9 | N2 | 112.4° | 107.0° |
| C9 | S | C10 | 90.5° | 94.8° |
| C9 | N2 | C11 | 116.2° | 118.8° |
| C9 | N2 | H1 | 121.9° | 120.6° |
| S | C10 | C11 | 107.3° | 104.5° |
| S | C10 | C12 | 109.0° | 127.8° |
| O3 | C13 | C12 | 119.8° | 120.0° |
| O3 | C13 | O2 | 124.6° | 120.0° |
| N2 | C11 | C10 | 110.9° | 114.9° |
| N2 | C11 | O1 | 127.0° | 122.5° |
| C11 | N2 | H1 | 121.9° | 120.6° |
| C12 | C13 | O2 | 115.5° | 120.0° |
| C13 | C12 | C10 | 105.7° | 120.0° |
| C13 | C12 | H8 | 127.2° | 120.0° |
| C13 | O2 | H10 | 109.5° | 114.0° |
| C10 | C11 | O1 | 122.1° | 122.6° |
| C11 | C10 | C12 | 111.5° | 127.7° |
| C10 | C12 | H8 | 127.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C1 | C2 | C7 | 178.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | H2 | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | N1 | 176.1° | 179.7° |
| C5 | C6 | C1 | H6 | 178.7° | 180.0° |
| C1 | C2 | C7 | C3 | 178.2° | 180.0° |
| C1 | C2 | C7 | C8 | 130.4° | 75.8° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C6 | H3 | 178.6° | 180.0° |
| C1 | C2 | C3 | H7 | 178.7° | 179.7° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C5 | C4 | C3 | N1 | 174.8° | 179.7° |
| C5 | C4 | N1 | C9 | 70.8° | 44.7° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | H7 | 177.9° | 179.7° |
| C7 | C2 | C3 | C4 | 177.0° | 180.0° |
| C2 | C7 | C8 | H4 | 83.4° | 115.7° |
| C7 | C2 | C1 | H6 | 1.3° | 0.0° |
| C7 | C2 | C3 | H7 | 3.0° | 0.3° |
| C3 | C2 | C7 | C8 | 47.9° | 104.1° |
| C2 | C3 | C4 | H7 | 180.0° | 179.7° |
| C2 | C3 | C4 | N1 | 176.9° | 179.7° |
| C3 | C2 | C1 | H6 | 179.5° | 180.0° |
| C3 | C4 | N1 | C9 | 103.9° | 135.0° |
| C3 | C4 | C5 | H2 | 178.8° | 180.0° |
| C4 | N1 | C9 | S | 7.4° | 0.0° |
| C4 | N1 | C9 | N2 | 171.2° | 179.7° |
| N1 | C4 | C5 | H2 | 4.0° | 0.3° |
| N1 | C4 | C3 | H7 | 3.1° | 0.0° |
| N1 | C9 | S | N2 | 178.7° | 179.8° |
| N1 | C9 | S | C10 | 175.2° | 180.0° |
| N1 | C9 | N2 | C11 | 174.7° | 179.9° |
| N1 | C9 | N2 | H1 | 5.3° | 0.2° |
| S | C9 | N2 | C11 | 6.6° | 0.2° |
| C9 | S | C10 | C11 | 11.4° | 0.3° |
| C9 | S | C10 | C12 | 132.3° | 180.0° |
| S | C9 | N2 | H1 | 173.5° | 179.9° |
| N2 | C9 | S | C10 | 3.5° | 0.3° |
| C9 | N2 | C11 | H1 | 180.0° | 179.9° |
| C9 | N2 | C11 | C10 | 15.7° | 0.1° |
| C9 | N2 | C11 | O1 | 164.9° | 179.9° |
| S | C10 | C11 | N2 | 17.0° | 0.2° |
| S | C10 | C12 | C13 | 53.9° | 0.0° |
| S | C10 | C11 | C12 | 119.3° | 179.8° |
| S | C10 | C11 | O1 | 163.6° | 179.7° |
| S | C10 | C12 | H8 | 126.1° | 180.0° |
| O3 | C13 | C12 | O2 | 176.3° | 179.9° |
| O3 | C13 | C12 | C10 | 78.6° | 0.1° |
| O3 | C13 | C12 | H8 | 101.4° | 180.0° |
| O3 | C13 | O2 | H10 | 0.0° | 0.0° |
| N2 | C11 | C10 | O1 | 179.4° | 179.9° |
| N2 | C11 | C10 | C12 | 136.3° | 180.0° |
| C13 | C12 | C10 | C11 | 172.2° | 179.7° |
| C13 | C12 | C10 | H8 | 180.0° | 180.0° |
| C12 | C13 | O2 | H10 | 176.1° | 180.0° |
| O2 | C13 | C12 | C10 | 97.7° | 180.0° |
| O2 | C13 | C12 | H8 | 82.4° | 0.0° |
| C11 | C10 | C12 | H8 | 7.8° | 0.3° |
| C10 | C11 | N2 | H1 | 164.4° | 179.9° |
| O1 | C11 | C10 | C12 | 44.2° | 0.1° |
| O1 | C11 | N2 | H1 | 15.1° | 0.2° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H3 | C6 | C1 | H6 | 1.4° | 0.0° |
