A1B04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | N1 | doub | 1.30Å | 1.28Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | C | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | 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 | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 122.8° | 120.0° |
| O | C | C6 | 119.7° | 120.0° |
| C | N | C1 | 120.4° | 120.0° |
| N | C | C6 | 117.4° | 120.0° |
| C | N | H | 119.8° | 120.0° |
| N | C1 | C2 | 113.0° | 109.5° |
| C1 | N | H | 119.8° | 120.0° |
| N | C1 | H1 | 108.6° | 109.5° |
| N | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | C3 | 113.7° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H3 | 108.4° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| C2 | C3 | C4 | 129.5° | 126.2° |
| C2 | C3 | N1 | 121.8° | 126.2° |
| C3 | C2 | H3 | 108.4° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C3 | C4 | O1 | 108.7° | 107.1° |
| C4 | C3 | N1 | 108.7° | 107.6° |
| C3 | C4 | H5 | 125.6° | 126.4° |
| C4 | O1 | C5 | 103.2° | 107.8° |
| O1 | C4 | H5 | 125.6° | 126.5° |
| O1 | C5 | N1 | 115.4° | 108.7° |
| O1 | C5 | H6 | 122.3° | 125.6° |
| C5 | N1 | C3 | 103.9° | 108.7° |
| N1 | C5 | H6 | 122.3° | 125.6° |
| C | C6 | C7 | 123.1° | 120.1° |
| C | C6 | C11 | 117.0° | 120.2° |
| C6 | C7 | C8 | 120.3° | 119.8° |
| C7 | C6 | C11 | 118.9° | 119.7° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.2° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C8 | C9 | C10 | 120.0° | 120.3° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C10 | C9 | H9 | 120.0° | 119.8° |
| C10 | C11 | C6 | 120.6° | 119.9° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C6 | C11 | H11 | 119.7° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C6 | 176.8° | 180.0° |
| O | C | N | C1 | 5.9° | 0.0° |
| O | C | C6 | C7 | 143.5° | 0.1° |
| O | C | C6 | C11 | 25.3° | 179.7° |
| O | C | N | H | 174.2° | 180.0° |
| C | N | C1 | H | 180.0° | 180.0° |
| C | N | C1 | C2 | 158.5° | 180.0° |
| N | C | C6 | C7 | 33.3° | 180.0° |
| N | C | C6 | C11 | 157.8° | 0.3° |
| C | N | C1 | H1 | 38.0° | 60.0° |
| C | N | C1 | H2 | 81.0° | 60.0° |
| N | C1 | C2 | H1 | 120.5° | 120.0° |
| N | C1 | C2 | H2 | 120.5° | 120.0° |
| N | C1 | C2 | C3 | 66.2° | 180.0° |
| C1 | N | C | C6 | 170.9° | 180.0° |
| N | C1 | H1 | H2 | 118.4° | 120.0° |
| N | C1 | C2 | H3 | 173.2° | 60.0° |
| N | C1 | C2 | H4 | 54.4° | 60.0° |
| C1 | C2 | C3 | H3 | 120.6° | 120.0° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 134.8° | 125.0° |
| C1 | C2 | C3 | N1 | 46.9° | 55.0° |
| C2 | C1 | N | H | 21.6° | 0.0° |
| C2 | C1 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | H3 | H4 | 118.1° | 120.0° |
| C2 | C3 | C4 | N1 | 178.4° | 180.0° |
| C2 | C3 | C4 | O1 | 178.2° | 180.0° |
| C2 | C3 | N1 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | H5 | 1.9° | 0.0° |
| C3 | C2 | C1 | H1 | 54.3° | 60.0° |
| C3 | C2 | C1 | H2 | 173.3° | 60.0° |
| C3 | C2 | H3 | H4 | 118.1° | 120.0° |
| C3 | C4 | O1 | H5 | 180.0° | 180.0° |
| C3 | C4 | O1 | C5 | 0.4° | 0.0° |
| C4 | C3 | N1 | C5 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 104.6° | 5.0° |
| C4 | C3 | C2 | H4 | 14.2° | 115.0° |
| C4 | O1 | C5 | N1 | 0.4° | 0.0° |
| O1 | C4 | C3 | N1 | 0.3° | 0.0° |
| C4 | O1 | C5 | H6 | 179.6° | 180.0° |
| O1 | C5 | N1 | H6 | 180.0° | 180.0° |
| O1 | C5 | N1 | C3 | 0.2° | 0.0° |
| C5 | O1 | C4 | H5 | 179.6° | 180.0° |
| N1 | C3 | C4 | H5 | 179.7° | 180.0° |
| C3 | N1 | C5 | H6 | 179.8° | 180.0° |
| N1 | C3 | C2 | H3 | 73.7° | 175.0° |
| N1 | C3 | C2 | H4 | 167.6° | 65.0° |
| C | C6 | C7 | C11 | 168.7° | 179.7° |
| C | C6 | C7 | C8 | 168.9° | 180.0° |
| C | C6 | C11 | C10 | 168.7° | 180.0° |
| C | C6 | C7 | H7 | 11.1° | 0.0° |
| C | C6 | C11 | H11 | 11.3° | 0.0° |
| C6 | C | N | H | 9.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.7° | 0.3° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | H11 | 179.3° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.2° |
| C8 | C7 | C6 | C11 | 0.2° | 0.3° |
| C7 | C8 | C9 | H9 | 179.1° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.8° | 0.2° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 178.2° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.7° | 0.1° |
| C10 | C9 | C8 | H8 | 179.1° | 179.7° |
| C9 | C10 | C11 | H11 | 178.3° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 178.2° | 180.0° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H10 | 178.3° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.9° | 0.1° |
| H10 | C10 | C11 | H11 | 1.7° | 0.0° |
| H10 | C10 | C9 | H9 | 1.8° | 0.0° |
| H | N | C1 | H1 | 142.1° | 120.0° |
| H | N | C1 | H2 | 99.0° | 120.0° |
| H1 | C1 | C2 | H3 | 66.3° | 180.0° |
| H1 | C1 | C2 | H4 | 174.9° | 60.0° |
| H2 | C1 | C2 | H3 | 52.7° | 60.0° |
| H2 | C1 | C2 | H4 | 66.1° | NaN° |
