A1BXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C2 | O1 | sing | 1.45Å | 1.46Å | |
| O1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | O2 | doub | 1.22Å | 1.21Å | |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.31Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.42Å | 1.43Å | Aromatic |
| C12 | N2 | sing | 1.38Å | 1.37Å | |
| C7 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | N3 | trip | 1.14Å | 1.15Å | |
| C4 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 108.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| C1 | C2 | H5 | 109.7° | 109.4° |
| C2 | O1 | C3 | 117.3° | 117.0° |
| O1 | C2 | H4 | 109.7° | 109.5° |
| O1 | C2 | H5 | 109.7° | 109.5° |
| O1 | C3 | O2 | 123.8° | 120.0° |
| O1 | C3 | C4 | 112.8° | 120.0° |
| O2 | C3 | C4 | 123.4° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.4° |
| C3 | C4 | C12 | 122.1° | 120.3° |
| C4 | C5 | N1 | 124.0° | 121.6° |
| C5 | C4 | C12 | 118.7° | 119.3° |
| C4 | C5 | H6 | 118.0° | 119.2° |
| C5 | N1 | C6 | 118.6° | 122.1° |
| N1 | C5 | H6 | 118.0° | 119.2° |
| N1 | C6 | C7 | 118.6° | 120.7° |
| N1 | C6 | C11 | 122.4° | 120.4° |
| C6 | C7 | C8 | 119.9° | 119.4° |
| C6 | C7 | C13 | 119.9° | 120.3° |
| C7 | C6 | C11 | 119.0° | 118.9° |
| C7 | C8 | C9 | 120.7° | 120.7° |
| C8 | C7 | C13 | 120.2° | 120.3° |
| C7 | C8 | H7 | 119.7° | 119.7° |
| C8 | C9 | C10 | 120.2° | 121.0° |
| C9 | C8 | H7 | 119.6° | 119.6° |
| C8 | C9 | H8 | 119.9° | 119.5° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C9 | C10 | H9 | 119.4° | 119.9° |
| C10 | C9 | H8 | 119.9° | 119.5° |
| C10 | C11 | C12 | 122.9° | 121.1° |
| C10 | C11 | C6 | 119.0° | 119.9° |
| C11 | C10 | H9 | 119.4° | 120.0° |
| C11 | C12 | N2 | 120.5° | 121.2° |
| C11 | C12 | C4 | 118.2° | 117.7° |
| C12 | C11 | C6 | 118.1° | 119.0° |
| N2 | C12 | C4 | 121.2° | 121.1° |
| C12 | N2 | H11 | 109.5° | 120.1° |
| C12 | N2 | H10 | 109.5° | 119.9° |
| C7 | C13 | N3 | 177.7° | 179.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H11 | N2 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H4 | 119.8° | 120.0° |
| C1 | C2 | O1 | H5 | 119.9° | 120.0° |
| C1 | C2 | O1 | C3 | 88.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.4° | 120.0° |
| C2 | O1 | C3 | O2 | 76.6° | 0.0° |
| C2 | O1 | C3 | C4 | 103.2° | 180.0° |
| O1 | C2 | C1 | H1 | 180.0° | 180.0° |
| O1 | C2 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | H4 | H5 | 120.4° | 120.0° |
| O1 | C3 | O2 | C4 | 179.8° | 180.0° |
| O1 | C3 | C4 | C5 | 47.8° | 5.8° |
| O1 | C3 | C4 | C12 | 132.3° | 174.3° |
| C3 | O1 | C2 | H4 | 151.2° | 60.0° |
| C3 | O1 | C2 | H5 | 31.0° | 60.1° |
| O2 | C3 | C4 | C5 | 132.3° | 174.2° |
| O2 | C3 | C4 | C12 | 47.6° | 5.7° |
| C3 | C4 | C5 | C12 | 179.9° | 179.9° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C3 | C4 | C12 | C11 | 179.9° | 180.0° |
| C3 | C4 | C12 | N2 | 0.1° | 0.1° |
| C3 | C4 | C5 | H6 | 0.0° | 0.0° |
| C4 | C5 | N1 | H6 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 0.0° | 0.0° |
| C5 | C4 | C12 | C11 | 0.2° | 0.2° |
| C5 | C4 | C12 | N2 | 179.9° | 180.0° |
| C5 | N1 | C6 | C7 | 180.0° | 180.0° |
| N1 | C5 | C4 | C12 | 0.2° | 0.1° |
| C5 | N1 | C6 | C11 | 0.1° | 0.0° |
| N1 | C6 | C7 | C11 | 179.9° | 180.0° |
| N1 | C6 | C7 | C8 | 179.8° | 180.0° |
| N1 | C6 | C11 | C10 | 179.8° | 180.0° |
| N1 | C6 | C11 | C12 | 0.0° | 0.1° |
| N1 | C6 | C7 | C13 | 0.2° | 0.0° |
| C6 | N1 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C13 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.1° |
| C7 | C6 | C11 | C12 | 179.9° | 180.0° |
| C6 | C7 | C13 | N3 | 148.1° | 101.9° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C13 | N3 | 31.9° | 78.1° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 179.9° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | C6 | 179.9° | 179.9° |
| C10 | C11 | C12 | N2 | 0.1° | 0.1° |
| C10 | C11 | C12 | C4 | 179.9° | 179.9° |
| C11 | C10 | C9 | H8 | 179.9° | 180.0° |
| C11 | C12 | N2 | C4 | 180.0° | 179.9° |
| C12 | C11 | C10 | H9 | 0.0° | 0.1° |
| C11 | C12 | N2 | H11 | 180.0° | 174.6° |
| C11 | C12 | N2 | H10 | 60.0° | 5.5° |
| N2 | C12 | C11 | C6 | 179.9° | 180.0° |
| C12 | N2 | H11 | H10 | 120.0° | 180.0° |
| C13 | C7 | C6 | C11 | 179.9° | 180.0° |
| C13 | C7 | C8 | H7 | 0.1° | 0.0° |
| C4 | C12 | C11 | C6 | 0.1° | 0.2° |
| C12 | C4 | C5 | H6 | 179.9° | 179.9° |
| C4 | C12 | N2 | H11 | 0.0° | 5.6° |
| C4 | C12 | N2 | H10 | 120.0° | 174.4° |
| C6 | C11 | C10 | H9 | 179.9° | 180.0° |
| H7 | C8 | C9 | H8 | 0.1° | 0.1° |
| H9 | C10 | C9 | H8 | 0.1° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 60.0° |
| H1 | C1 | C2 | H5 | 60.1° | 60.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.0° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 179.9° | 180.0° |
| H3 | C1 | C2 | H5 | 59.9° | 60.0° |
