AJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N13 | sing | 1.35Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | S11 | sing | 1.76Å | 1.74Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.76Å | Aromatic |
| C12 | N13 | doub | 1.29Å | 1.30Å | Aromatic |
| C12 | N14 | sing | 1.38Å | 1.35Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 122.9° | 120.0° |
| C1 | C2 | N4 | 113.3° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| O3 | C2 | N4 | 123.8° | 120.0° |
| C2 | N4 | C5 | 129.1° | 120.0° |
| C2 | N4 | H4 | 115.4° | 120.0° |
| N4 | C5 | C6 | 120.4° | 120.1° |
| N4 | C5 | C10 | 120.5° | 120.1° |
| C5 | N4 | H4 | 115.4° | 120.0° |
| C6 | C5 | C10 | 119.1° | 119.8° |
| C5 | C6 | C7 | 121.0° | 120.7° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C5 | C10 | C9 | 119.5° | 120.0° |
| C5 | C10 | H10 | 120.3° | 119.9° |
| C6 | C7 | C8 | 120.6° | 120.6° |
| C7 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | H7 | 119.7° | 119.7° |
| C7 | C8 | C9 | 117.7° | 118.5° |
| C7 | C8 | N13 | 127.9° | 128.7° |
| C8 | C7 | H7 | 119.7° | 119.7° |
| C9 | C8 | N13 | 114.5° | 112.8° |
| C8 | C9 | C10 | 122.2° | 120.4° |
| C8 | C9 | S11 | 110.1° | 108.4° |
| C8 | N13 | C12 | 110.8° | 117.9° |
| C10 | C9 | S11 | 127.7° | 131.2° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | S11 | C12 | 88.7° | 90.5° |
| S11 | C12 | N13 | 115.9° | 110.3° |
| S11 | C12 | N14 | 120.3° | 124.9° |
| N13 | C12 | N14 | 123.7° | 124.8° |
| C12 | N14 | C15 | 122.2° | 120.0° |
| C12 | N14 | H14 | 106.2° | 120.0° |
| C15 | N14 | H14 | 106.2° | 120.0° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| N14 | C15 | H152 | 109.5° | 109.5° |
| N14 | C15 | H153 | 109.4° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | N4 | 179.9° | 180.0° |
| C1 | C2 | N4 | C5 | 169.1° | 174.7° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | N4 | H4 | 10.9° | 5.3° |
| O3 | C2 | N4 | C5 | 11.0° | 5.3° |
| O3 | C2 | C1 | H11C | 0.0° | 90.0° |
| O3 | C2 | C1 | H12C | 120.0° | 150.0° |
| O3 | C2 | C1 | H13C | 120.0° | 30.0° |
| O3 | C2 | N4 | H4 | 169.0° | 174.8° |
| C2 | N4 | C5 | H4 | 180.0° | 179.9° |
| C2 | N4 | C5 | C6 | 147.6° | 146.8° |
| C2 | N4 | C5 | C10 | 32.1° | 33.4° |
| N4 | C2 | C1 | H11C | 179.9° | 90.0° |
| N4 | C2 | C1 | H12C | 59.9° | 30.0° |
| N4 | C2 | C1 | H13C | 60.1° | 150.0° |
| N4 | C5 | C6 | C10 | 179.8° | 179.8° |
| N4 | C5 | C6 | C7 | 179.7° | 180.0° |
| N4 | C5 | C10 | C9 | 179.9° | 179.7° |
| N4 | C5 | C6 | H6 | 0.3° | 0.1° |
| N4 | C5 | C10 | H10 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C6 | C5 | N4 | H4 | 32.4° | 33.3° |
| C6 | C5 | C10 | H10 | 179.9° | 179.8° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C10 | C9 | C8 | 0.3° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C5 | C10 | C9 | S11 | 179.8° | 179.8° |
| C10 | C5 | N4 | H4 | 147.9° | 146.5° |
| C10 | C5 | C6 | H6 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | N13 | 179.7° | 179.9° |
| C7 | C8 | C9 | N13 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | S11 | 179.9° | 180.0° |
| C7 | C8 | N13 | C12 | 179.8° | 180.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | S11 | 179.9° | 179.7° |
| C8 | C9 | S11 | C12 | 0.2° | 0.0° |
| C9 | C8 | N13 | C12 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| N13 | C8 | C9 | C10 | 179.9° | 179.8° |
| N13 | C8 | C9 | S11 | 0.1° | 0.0° |
| C8 | N13 | C12 | S11 | 0.2° | 0.0° |
| C8 | N13 | C12 | N14 | 179.4° | 180.0° |
| N13 | C8 | C7 | H7 | 0.3° | 0.0° |
| C10 | C9 | S11 | C12 | 179.9° | 179.7° |
| C9 | S11 | C12 | N13 | 0.2° | 0.0° |
| C9 | S11 | C12 | N14 | 179.3° | 180.0° |
| S11 | C9 | C10 | H10 | 0.2° | 0.1° |
| S11 | C12 | N13 | N14 | 179.5° | 180.0° |
| S11 | C12 | N14 | C15 | 80.5° | 180.0° |
| S11 | C12 | N14 | H14 | 157.7° | 0.0° |
| N13 | C12 | N14 | C15 | 99.0° | 0.0° |
| N13 | C12 | N14 | H14 | 22.8° | 180.0° |
| C12 | N14 | C15 | H14 | 121.8° | 179.9° |
| C12 | N14 | C15 | H151 | 180.0° | 180.0° |
| C12 | N14 | C15 | H152 | 60.0° | 60.0° |
| C12 | N14 | C15 | H153 | 60.0° | 60.1° |
| N14 | C15 | H151 | H152 | 120.0° | 120.1° |
| N14 | C15 | H151 | H153 | 120.0° | 119.9° |
| N14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H14 | N14 | C15 | H151 | 58.3° | 0.1° |
| H14 | N14 | C15 | H152 | 178.2° | 119.9° |
| H14 | N14 | C15 | H153 | 61.7° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
