A1CDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N12 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.33Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O15 | sing | 1.43Å | 1.42Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C9 | C10 | C5 | 120.4° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.3° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C10 | C5 | C4 | 120.6° | 120.2° |
| C10 | C5 | C6 | 118.7° | 119.7° |
| C5 | C10 | H10 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.1° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C4 | N11 | N12 | 104.8° | 108.3° |
| N11 | C4 | C5 | 120.1° | 126.0° |
| N11 | C4 | C3 | 111.1° | 108.1° |
| N11 | N12 | C13 | 118.3° | 125.9° |
| N11 | N12 | C2 | 111.8° | 108.1° |
| N12 | C13 | C14 | 112.5° | 109.4° |
| C13 | N12 | C2 | 129.9° | 126.0° |
| N12 | C13 | H13B | 108.7° | 109.5° |
| N12 | C13 | H13A | 108.7° | 109.5° |
| C13 | C14 | O15 | 112.1° | 109.5° |
| C14 | C13 | H13B | 108.7° | 109.5° |
| C14 | C13 | H13A | 108.7° | 109.4° |
| C13 | C14 | H14A | 108.8° | 109.5° |
| C13 | C14 | H14B | 108.8° | 109.5° |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C5 | C4 | C3 | 128.6° | 125.9° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C4 | C3 | C2 | 104.8° | 107.8° |
| C4 | C3 | H3 | 127.6° | 126.1° |
| N12 | C2 | C3 | 107.4° | 107.7° |
| N12 | C2 | N1 | 121.7° | 126.2° |
| C3 | C2 | N1 | 130.9° | 126.2° |
| C2 | C3 | H3 | 127.6° | 126.1° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| O15 | C14 | H14A | 108.8° | 109.4° |
| O15 | C14 | H14B | 108.8° | 109.4° |
| C14 | O15 | H15 | 109.5° | 114.0° |
| H1B | N1 | H1A | 109.5° | 120.0° |
| H13B | C13 | H13A | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 180.0° | 179.4° |
| C9 | C10 | C5 | H10 | 180.0° | 179.6° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C9 | C10 | C5 | C4 | 176.9° | 179.7° |
| C9 | C10 | C5 | C6 | 0.3° | 0.7° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C8 | C9 | C10 | C5 | 0.3° | 0.6° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C10 | C5 | C4 | N11 | 25.7° | 179.4° |
| C10 | C5 | C4 | C6 | 177.1° | 179.7° |
| C10 | C5 | C4 | C3 | 159.5° | 0.3° |
| C10 | C5 | C6 | C7 | 0.3° | 0.3° |
| C10 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C10 | C9 | H9 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 179.8° | 179.7° |
| C4 | N11 | N12 | C13 | 179.6° | 179.8° |
| N11 | C4 | C5 | C3 | 174.8° | 179.7° |
| N11 | C4 | C5 | C6 | 151.4° | 0.3° |
| C4 | N11 | N12 | C2 | 0.0° | 0.2° |
| N11 | C4 | C3 | C2 | 0.1° | 0.2° |
| N11 | C4 | C3 | H3 | 179.9° | 179.8° |
| N11 | N12 | C13 | C2 | 179.4° | 179.6° |
| N11 | N12 | C13 | C14 | 108.7° | 90.4° |
| N12 | N11 | C4 | C5 | 175.6° | 179.7° |
| N12 | N11 | C4 | C3 | 0.1° | 0.0° |
| N11 | N12 | C2 | C3 | 0.0° | 0.3° |
| N11 | N12 | C2 | N1 | 179.7° | 179.7° |
| N11 | N12 | C13 | H13B | 11.8° | 29.6° |
| N11 | N12 | C13 | H13A | 130.8° | 149.6° |
| N12 | C13 | C14 | H13B | 120.4° | 120.0° |
| N12 | C13 | C14 | H13A | 120.5° | 120.0° |
| C13 | N12 | C2 | C3 | 179.4° | 180.0° |
| C13 | N12 | C2 | N1 | 0.9° | 0.0° |
| N12 | C13 | C14 | O15 | 72.1° | 180.0° |
| N12 | C13 | H13B | H13A | 118.6° | 120.0° |
| N12 | C13 | C14 | H14A | 167.5° | 60.0° |
| N12 | C13 | C14 | H14B | 48.3° | 60.0° |
| C14 | C13 | N12 | C2 | 71.9° | 90.0° |
| C13 | C14 | O15 | H14A | 120.4° | 120.1° |
| C13 | C14 | O15 | H14B | 120.4° | 120.0° |
| C14 | C13 | H13B | H13A | 118.6° | 120.0° |
| C13 | C14 | H14A | H14B | 118.8° | 120.1° |
| C13 | C14 | O15 | H15 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 175.1° | 180.0° |
| C4 | C5 | C6 | C7 | 176.9° | 180.0° |
| C4 | C5 | C6 | H6 | 3.1° | 0.1° |
| C4 | C5 | C10 | H10 | 3.1° | 0.0° |
| C5 | C4 | C3 | H3 | 4.9° | 0.1° |
| C6 | C5 | C4 | C3 | 23.4° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C5 | C10 | H10 | 179.7° | 179.7° |
| C4 | C3 | C2 | N12 | 0.1° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 179.6° | 179.6° |
| N12 | C2 | C3 | N1 | 179.6° | 180.0° |
| N12 | C2 | N1 | H1B | 180.0° | 0.0° |
| N12 | C2 | N1 | H1A | 60.0° | 179.7° |
| C2 | N12 | C13 | H13B | 167.7° | 150.0° |
| C2 | N12 | C13 | H13A | 48.6° | 30.0° |
| N12 | C2 | C3 | H3 | 179.9° | 179.7° |
| C3 | C2 | N1 | H1B | 0.4° | 180.0° |
| C3 | C2 | N1 | H1A | 119.6° | 0.3° |
| C2 | N1 | H1B | H1A | 120.0° | 179.6° |
| N1 | C2 | C3 | H3 | 0.4° | 0.3° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| O15 | C14 | C13 | H13B | 48.3° | 60.0° |
| O15 | C14 | C13 | H13A | 167.4° | 60.0° |
| O15 | C14 | H14A | H14B | 118.8° | 119.9° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.3° |
| H10 | C10 | C9 | H9 | 0.3° | 0.4° |
| H13B | C13 | C14 | H14A | 72.1° | 180.0° |
| H13B | C13 | C14 | H14B | 168.7° | 60.0° |
| H13A | C13 | C14 | H14A | 47.0° | 59.9° |
| H13A | C13 | C14 | H14B | 72.2° | 180.0° |
| H14A | C14 | O15 | H15 | 59.6° | 59.9° |
| H14B | C14 | O15 | H15 | 59.6° | 60.0° |
