A1DOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.21Å | 1.26Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.34Å | 1.26Å | |
| N2 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| CL1 | C8 | sing | 1.74Å | 1.75Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 118.6° | 120.1° |
| O2 | C5 | O1 | 123.4° | 120.0° |
| C5 | C4 | C3 | 114.7° | 109.4° |
| C4 | C5 | O1 | 118.1° | 120.0° |
| C5 | C4 | H6 | 108.1° | 109.5° |
| C5 | C4 | H7 | 108.2° | 109.5° |
| C4 | C3 | C2 | 113.5° | 109.4° |
| C4 | C3 | H4 | 108.4° | 109.4° |
| C4 | C3 | H5 | 108.5° | 109.4° |
| C3 | C4 | H6 | 108.2° | 109.4° |
| C3 | C4 | H7 | 108.1° | 109.5° |
| C5 | O1 | H8 | 109.5° | 117.0° |
| C6 | N2 | C2 | 105.5° | 109.6° |
| N2 | C6 | C7 | 130.7° | 133.6° |
| N2 | C6 | C11 | 109.5° | 107.0° |
| N2 | C2 | C3 | 125.7° | 124.9° |
| N2 | C2 | N1 | 112.4° | 110.1° |
| C3 | C2 | N1 | 121.9° | 125.0° |
| C2 | C3 | H4 | 108.5° | 109.6° |
| C2 | C3 | H5 | 108.4° | 109.5° |
| C6 | C7 | C8 | 117.3° | 119.8° |
| C7 | C6 | C11 | 119.9° | 119.5° |
| C6 | C7 | H9 | 121.4° | 120.1° |
| C7 | C8 | CL1 | 119.9° | 119.8° |
| C7 | C8 | C9 | 122.6° | 120.5° |
| C8 | C7 | H9 | 121.4° | 120.1° |
| C6 | C11 | N1 | 105.7° | 105.9° |
| C6 | C11 | C10 | 122.3° | 120.0° |
| C2 | N1 | C11 | 107.0° | 107.3° |
| C2 | N1 | C1 | 128.3° | 126.3° |
| CL1 | C8 | C9 | 117.5° | 119.7° |
| C8 | C9 | C10 | 120.4° | 120.4° |
| C8 | C9 | H10 | 119.8° | 119.7° |
| N1 | C11 | C10 | 132.0° | 134.1° |
| C11 | N1 | C1 | 124.8° | 126.3° |
| C11 | C10 | C9 | 117.6° | 119.8° |
| C11 | C10 | H11 | 121.2° | 120.1° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C10 | C9 | H10 | 119.8° | 119.8° |
| C9 | C10 | H11 | 121.2° | 120.1° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | O1 | 179.7° | 180.0° |
| O2 | C5 | C4 | C3 | 169.6° | 0.0° |
| O2 | C5 | C4 | H6 | 69.6° | 119.9° |
| O2 | C5 | C4 | H7 | 48.9° | 120.0° |
| O2 | C5 | O1 | H8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H6 | 120.8° | 120.0° |
| C5 | C4 | C3 | H7 | 120.8° | 120.0° |
| C5 | C4 | C3 | C2 | 117.9° | 180.0° |
| C5 | C4 | C3 | H4 | 2.7° | 60.0° |
| C5 | C4 | C3 | H5 | 121.4° | 60.0° |
| C5 | C4 | H6 | H7 | 117.6° | 120.0° |
| C4 | C5 | O1 | H8 | 179.7° | 180.0° |
| C3 | C4 | C5 | O1 | 10.7° | 180.0° |
| C4 | C3 | C2 | N2 | 36.6° | 90.0° |
| C4 | C3 | C2 | H4 | 120.6° | 120.0° |
| C4 | C3 | C2 | H5 | 120.6° | 120.0° |
| C4 | C3 | C2 | N1 | 142.6° | 90.0° |
| C4 | C3 | H4 | H5 | 118.1° | 119.9° |
| C3 | C4 | H6 | H7 | 117.6° | 120.0° |
| O1 | C5 | C4 | H6 | 110.1° | 60.1° |
| O1 | C5 | C4 | H7 | 131.4° | 60.0° |
| C6 | N2 | C2 | C3 | 178.6° | 180.0° |
| N2 | C6 | C7 | C11 | 179.8° | 179.7° |
| N2 | C6 | C7 | C8 | 179.5° | 180.0° |
| C6 | N2 | C2 | N1 | 0.6° | 0.1° |
| N2 | C6 | C11 | N1 | 0.3° | 0.4° |
| N2 | C6 | C11 | C10 | 179.8° | 179.6° |
| N2 | C6 | C7 | H9 | 0.5° | 0.0° |
| N2 | C2 | C3 | N1 | 179.1° | 179.9° |
| C2 | N2 | C6 | C7 | 179.6° | 180.0° |
| C2 | N2 | C6 | C11 | 0.5° | 0.2° |
| N2 | C2 | N1 | C11 | 0.4° | 0.3° |
| N2 | C2 | N1 | C1 | 179.9° | 180.0° |
| N2 | C2 | C3 | H4 | 84.0° | 29.9° |
| N2 | C2 | C3 | H5 | 157.2° | 150.0° |
| C3 | C2 | N1 | C11 | 178.8° | 179.8° |
| C3 | C2 | N1 | C1 | 0.7° | 0.1° |
| C2 | C3 | H4 | H5 | 118.1° | 120.1° |
| C2 | C3 | C4 | H6 | 121.3° | 60.0° |
| C2 | C3 | C4 | H7 | 2.8° | 60.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL1 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C6 | C11 | N1 | 179.9° | 179.8° |
| C7 | C6 | C11 | C10 | 0.0° | 0.6° |
| C8 | C7 | C6 | C11 | 0.7° | 0.3° |
| C7 | C8 | CL1 | C9 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C6 | C11 | N1 | C2 | 0.1° | 0.4° |
| C6 | C11 | N1 | C10 | 179.9° | 179.1° |
| C6 | C11 | N1 | C1 | 179.6° | 179.9° |
| C6 | C11 | C10 | C9 | 0.7° | 0.6° |
| C11 | C6 | C7 | H9 | 179.3° | 179.7° |
| C6 | C11 | C10 | H11 | 179.3° | 179.6° |
| C2 | N1 | C11 | C1 | 179.5° | 179.7° |
| C2 | N1 | C11 | C10 | 179.8° | 179.5° |
| C2 | N1 | C1 | H1 | 180.0° | 90.0° |
| C2 | N1 | C1 | H2 | 60.0° | 150.0° |
| C2 | N1 | C1 | H3 | 60.0° | 30.0° |
| N1 | C2 | C3 | H4 | 96.8° | 150.0° |
| N1 | C2 | C3 | H5 | 21.9° | 30.0° |
| CL1 | C8 | C9 | C10 | 179.7° | 180.0° |
| CL1 | C8 | C7 | H9 | 0.3° | 0.0° |
| CL1 | C8 | C9 | H10 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | H9 | 179.2° | 180.0° |
| C8 | C9 | C10 | H11 | 179.4° | 179.9° |
| N1 | C11 | C10 | C9 | 179.2° | 179.6° |
| C11 | N1 | C1 | H1 | 0.6° | 90.3° |
| C11 | N1 | C1 | H2 | 120.6° | 29.6° |
| C11 | N1 | C1 | H3 | 119.4° | 149.7° |
| N1 | C11 | C10 | H11 | 0.8° | 0.6° |
| C10 | C11 | N1 | C1 | 0.3° | 0.8° |
| C11 | C10 | C9 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | H10 | 179.4° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H6 | 118.1° | 179.9° |
| H4 | C3 | C4 | H7 | 123.4° | 60.0° |
| H5 | C3 | C4 | H6 | 0.7° | 60.0° |
| H5 | C3 | C4 | H7 | 117.8° | 180.0° |
| H10 | C9 | C10 | H11 | 0.6° | 0.0° |
