A1CBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C5 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.48Å | 1.46Å | |
| N8 | O9 | sing | 1.22Å | 1.22Å | |
| N8 | O10 | doub | 1.22Å | 1.22Å | |
| C7 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C15 | N4 | sing | 1.46Å | 1.47Å | |
| C13 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.7° | 120.0° |
| O1 | C2 | N4 | 121.2° | 120.0° |
| C3 | C2 | N4 | 117.2° | 120.0° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C2 | C3 | H3C | 109.5° | 109.5° |
| C2 | N4 | C5 | 126.0° | 124.9° |
| C2 | N4 | C15 | 124.6° | 125.0° |
| N4 | C5 | C6 | 129.7° | 129.4° |
| C5 | N4 | C15 | 109.3° | 110.0° |
| N4 | C5 | C13 | 109.7° | 111.6° |
| C5 | C6 | C7 | 118.1° | 120.3° |
| C6 | C5 | C13 | 120.5° | 119.0° |
| C5 | C6 | H6 | 121.0° | 119.8° |
| C6 | C7 | N8 | 118.5° | 119.9° |
| C6 | C7 | C11 | 122.6° | 120.2° |
| C7 | C6 | H6 | 120.9° | 119.9° |
| C7 | N8 | O9 | 118.1° | 120.0° |
| C7 | N8 | O10 | 118.2° | 120.0° |
| N8 | C7 | C11 | 118.6° | 119.9° |
| O9 | N8 | O10 | 123.6° | 119.9° |
| C7 | C11 | C12 | 118.6° | 119.8° |
| C7 | C11 | H11 | 120.7° | 120.1° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C12 | C11 | H11 | 120.7° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 130.6° | 131.0° |
| C12 | C13 | C5 | 119.6° | 120.5° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C13 | C14 | C15 | 103.5° | 104.6° |
| C14 | C13 | C5 | 109.5° | 108.5° |
| C13 | C14 | H14A | 111.0° | 110.4° |
| C13 | C14 | H14B | 111.0° | 110.4° |
| C14 | C15 | N4 | 104.6° | 105.2° |
| C15 | C14 | H14A | 110.9° | 110.5° |
| C15 | C14 | H14B | 110.9° | 110.4° |
| C14 | C15 | H15A | 110.7° | 110.3° |
| C14 | C15 | H15B | 110.7° | 110.4° |
| N4 | C15 | H15A | 110.7° | 110.4° |
| N4 | C15 | H15B | 110.7° | 110.1° |
| H3A | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3C | 109.5° | 109.4° |
| H3B | C3 | H3C | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 110.4° |
| H15A | C15 | H15B | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N4 | 179.7° | 179.7° |
| O1 | C2 | N4 | C5 | 8.7° | 0.2° |
| O1 | C2 | N4 | C15 | 175.6° | 179.8° |
| O1 | C2 | C3 | H3A | 0.0° | 90.3° |
| O1 | C2 | C3 | H3B | 120.0° | 29.8° |
| O1 | C2 | C3 | H3C | 120.0° | 149.8° |
| C3 | C2 | N4 | C5 | 171.1° | 179.5° |
| C3 | C2 | N4 | C15 | 4.6° | 0.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.1° |
| C2 | C3 | H3A | H3C | 120.0° | 120.0° |
| C2 | C3 | H3B | H3C | 120.0° | 120.0° |
| C2 | N4 | C5 | C15 | 176.2° | 179.6° |
| C2 | N4 | C5 | C6 | 18.1° | 0.4° |
| C2 | N4 | C15 | C14 | 157.3° | 180.0° |
| C2 | N4 | C5 | C13 | 159.0° | 180.0° |
| N4 | C2 | C3 | H3A | 179.8° | 89.9° |
| N4 | C2 | C3 | H3B | 60.3° | 150.0° |
| N4 | C2 | C3 | H3C | 59.8° | 30.0° |
| C2 | N4 | C15 | H15A | 83.4° | 60.9° |
| C2 | N4 | C15 | H15B | 38.1° | 61.1° |
| N4 | C5 | C6 | C13 | 176.8° | 179.6° |
| N4 | C5 | C6 | C7 | 176.2° | 179.7° |
| N4 | C5 | C13 | C12 | 176.3° | 179.7° |
| N4 | C5 | C13 | C14 | 8.0° | 0.3° |
| C5 | N4 | C15 | C14 | 19.0° | 0.4° |
| C5 | N4 | C15 | H15A | 100.3° | 118.6° |
| C5 | N4 | C15 | H15B | 138.2° | 119.3° |
| N4 | C5 | C6 | H6 | 3.8° | 0.4° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 174.0° | 179.9° |
| C5 | C6 | C7 | C11 | 0.3° | 0.0° |
| C6 | C5 | C13 | C12 | 1.1° | 0.0° |
| C6 | C5 | C13 | C14 | 174.6° | 180.0° |
| C6 | C5 | N4 | C15 | 165.7° | 179.9° |
| C6 | C7 | N8 | C11 | 174.6° | 180.0° |
| C6 | C7 | N8 | O9 | 3.2° | 179.9° |
| C6 | C7 | N8 | O10 | 177.9° | 0.0° |
| C6 | C7 | C11 | C12 | 0.6° | 0.0° |
| C7 | C6 | C5 | C13 | 0.6° | 0.1° |
| C6 | C7 | C11 | H11 | 179.5° | 180.0° |
| C7 | N8 | O9 | O10 | 178.9° | 179.9° |
| N8 | C7 | C11 | C12 | 173.8° | 180.0° |
| N8 | C7 | C11 | H11 | 6.2° | 0.1° |
| N8 | C7 | C6 | H6 | 6.0° | 0.0° |
| O9 | N8 | C7 | C11 | 171.4° | 0.1° |
| O10 | N8 | C7 | C11 | 7.6° | 180.0° |
| C7 | C11 | C12 | H11 | 180.0° | 179.9° |
| C7 | C11 | C12 | C13 | 0.0° | 0.1° |
| C7 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C7 | C6 | H6 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 173.9° | 179.9° |
| C11 | C12 | C13 | C5 | 0.8° | 0.0° |
| C12 | C13 | C14 | C5 | 175.1° | 180.0° |
| C12 | C13 | C14 | C15 | 171.3° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14A | 52.3° | 61.2° |
| C12 | C13 | C14 | H14B | 69.7° | 61.2° |
| C13 | C14 | C15 | H14A | 119.0° | 118.8° |
| C13 | C14 | C15 | H14B | 119.1° | 118.7° |
| C13 | C14 | C15 | N4 | 13.4° | 0.2° |
| C14 | C13 | C12 | H12 | 6.2° | 0.0° |
| C13 | C14 | H14A | H14B | 122.8° | 122.4° |
| C13 | C14 | C15 | H15A | 105.9° | 118.9° |
| C13 | C14 | C15 | H15B | 132.6° | 119.0° |
| C14 | C15 | N4 | H15A | 119.2° | 119.0° |
| C14 | C15 | N4 | H15B | 119.2° | 118.9° |
| C15 | C14 | C13 | C5 | 3.8° | 0.1° |
| C15 | C14 | H14A | H14B | 122.7° | 122.4° |
| C14 | C15 | H15A | H15B | 122.2° | 122.2° |
| C15 | N4 | C5 | C13 | 17.3° | 0.5° |
| N4 | C15 | C14 | H14A | 132.4° | 119.0° |
| N4 | C15 | C14 | H14B | 105.7° | 118.6° |
| N4 | C15 | H15A | H15B | 122.3° | 122.0° |
| C5 | C13 | C12 | H12 | 179.1° | 180.0° |
| C5 | C13 | C14 | H14A | 122.8° | 118.8° |
| C5 | C13 | C14 | H14B | 115.2° | 118.8° |
| C13 | C5 | C6 | H6 | 179.4° | 180.0° |
| H3A | C3 | H3B | H3C | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H14A | C14 | C15 | H15A | 13.2° | 0.1° |
| H14A | C14 | C15 | H15B | 108.3° | 122.2° |
| H14B | C14 | C15 | H15A | 135.1° | 122.3° |
| H14B | C14 | C15 | H15B | 13.5° | 0.2° |
