A1CV2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.5° | 109.5° |
| O1 | C1 | H2 | 109.0° | 109.5° |
| O1 | C1 | H3 | 109.0° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | C11 | 120.6° | 119.9° |
| C2 | C1 | H2 | 109.0° | 109.5° |
| C2 | C1 | H3 | 109.0° | 109.4° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C3 | C2 | C11 | 118.5° | 120.1° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C5 | N1 | 120.8° | 120.1° |
| C4 | C5 | C10 | 119.1° | 119.9° |
| C5 | C4 | H5 | 120.1° | 120.1° |
| C5 | N1 | C6 | 122.5° | 111.1° |
| C5 | N1 | C9 | 122.9° | 111.0° |
| N1 | C5 | C10 | 120.1° | 120.1° |
| N1 | C6 | C7 | 109.6° | 109.3° |
| C6 | N1 | C9 | 114.6° | 110.7° |
| N1 | C6 | H6 | 109.4° | 109.5° |
| N1 | C6 | H7 | 109.4° | 109.5° |
| C6 | C7 | O2 | 113.4° | 109.2° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | H7 | 109.4° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.5° |
| C6 | C7 | H9 | 108.5° | 109.5° |
| C7 | O2 | C8 | 111.9° | 113.8° |
| O2 | C7 | H8 | 108.5° | 109.5° |
| O2 | C7 | H9 | 108.5° | 109.6° |
| O2 | C8 | C9 | 112.2° | 109.3° |
| O2 | C8 | H10 | 108.8° | 109.5° |
| O2 | C8 | H11 | 108.8° | 109.5° |
| C8 | C9 | N1 | 109.0° | 109.3° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.4° |
| C8 | C9 | H12 | 109.6° | 109.5° |
| C8 | C9 | H13 | 109.6° | 109.5° |
| N1 | C9 | H12 | 109.6° | 109.5° |
| N1 | C9 | H13 | 109.6° | 109.5° |
| C5 | C10 | C11 | 120.0° | 119.9° |
| C5 | C10 | H14 | 120.0° | 120.0° |
| C10 | C11 | C2 | 121.3° | 120.1° |
| C10 | C11 | H15 | 119.4° | 119.9° |
| C11 | C10 | H14 | 120.0° | 120.0° |
| C2 | C11 | H15 | 119.4° | 120.0° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 120.3° | 120.0° |
| O1 | C1 | C2 | H3 | 120.3° | 120.0° |
| O1 | C1 | C2 | C3 | 36.4° | 90.0° |
| O1 | C1 | C2 | C11 | 143.0° | 90.1° |
| O1 | C1 | H2 | H3 | 119.0° | 120.0° |
| C1 | C2 | C3 | C11 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C11 | C10 | 179.7° | 179.7° |
| C1 | C2 | C11 | H15 | 0.3° | 0.1° |
| C2 | C1 | H2 | H3 | 119.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.1° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C3 | C2 | C11 | C10 | 0.3° | 0.4° |
| C3 | C2 | C11 | H15 | 179.7° | 180.0° |
| C3 | C2 | C1 | H2 | 156.7° | 149.9° |
| C3 | C2 | C1 | H3 | 83.9° | 30.0° |
| C2 | C3 | C4 | H5 | 179.4° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | N1 | 179.8° | 180.0° |
| C3 | C4 | C5 | C10 | 0.3° | 0.2° |
| C4 | C3 | C2 | C11 | 0.6° | 0.1° |
| C4 | C5 | N1 | C10 | 179.9° | 179.8° |
| C4 | C5 | N1 | C6 | 143.2° | 180.0° |
| C4 | C5 | N1 | C9 | 38.2° | 56.3° |
| C4 | C5 | C10 | C11 | 0.1° | 0.1° |
| C4 | C5 | C10 | H14 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.4° | 179.7° |
| C5 | N1 | C6 | C9 | 178.8° | 123.8° |
| C5 | N1 | C6 | C7 | 129.2° | 177.6° |
| C5 | N1 | C9 | C8 | 178.8° | 177.6° |
| N1 | C5 | C10 | C11 | 180.0° | 179.7° |
| N1 | C5 | C10 | H14 | 0.0° | 0.2° |
| N1 | C5 | C4 | H5 | 0.2° | 0.2° |
| C5 | N1 | C6 | H6 | 110.7° | 62.4° |
| C5 | N1 | C6 | H7 | 9.2° | 57.6° |
| C5 | N1 | C9 | H12 | 58.8° | 57.6° |
| C5 | N1 | C9 | H13 | 61.3° | 62.5° |
| N1 | C6 | C7 | H6 | 120.0° | 119.9° |
| N1 | C6 | C7 | H7 | 120.0° | 119.9° |
| N1 | C6 | C7 | O2 | 52.8° | 56.9° |
| C6 | N1 | C9 | C8 | 2.5° | 58.6° |
| C6 | N1 | C5 | C10 | 36.9° | 0.2° |
| N1 | C6 | H6 | H7 | 119.9° | 120.1° |
| N1 | C6 | C7 | H8 | 173.4° | 63.1° |
| N1 | C6 | C7 | H9 | 67.7° | 176.8° |
| C6 | N1 | C9 | H12 | 122.4° | 178.6° |
| C6 | N1 | C9 | H13 | 117.5° | 61.4° |
| C6 | C7 | O2 | H8 | 120.6° | 119.9° |
| C6 | C7 | O2 | H9 | 120.6° | 119.9° |
| C6 | C7 | O2 | C8 | 0.9° | 58.7° |
| C7 | C6 | N1 | C9 | 49.5° | 58.6° |
| C7 | C6 | H6 | H7 | 119.9° | 120.1° |
| C6 | C7 | H8 | H9 | 118.2° | 120.0° |
| C7 | O2 | C8 | C9 | 54.8° | 58.7° |
| O2 | C7 | C6 | H6 | 67.2° | 63.1° |
| O2 | C7 | C6 | H7 | 172.9° | 176.8° |
| O2 | C7 | H8 | H9 | 118.2° | 120.2° |
| C7 | O2 | C8 | H10 | 65.6° | 178.6° |
| C7 | O2 | C8 | H11 | 175.2° | 61.2° |
| O2 | C8 | C9 | H10 | 120.4° | 120.0° |
| O2 | C8 | C9 | H11 | 120.4° | 119.9° |
| O2 | C8 | C9 | N1 | 57.0° | 56.8° |
| C8 | O2 | C7 | H8 | 121.5° | 61.3° |
| C8 | O2 | C7 | H9 | 119.7° | 178.6° |
| O2 | C8 | H10 | H11 | 118.7° | 120.2° |
| O2 | C8 | C9 | H12 | 176.9° | 176.8° |
| O2 | C8 | C9 | H13 | 62.9° | 63.1° |
| C8 | C9 | N1 | H12 | 119.9° | 120.0° |
| C8 | C9 | N1 | H13 | 119.9° | 119.9° |
| C9 | C8 | H10 | H11 | 118.8° | 120.0° |
| C8 | C9 | H12 | H13 | 120.3° | 120.1° |
| C9 | N1 | C5 | C10 | 141.7° | 123.9° |
| C9 | N1 | C6 | H6 | 70.5° | 61.4° |
| C9 | N1 | C6 | H7 | 169.5° | 178.6° |
| N1 | C9 | C8 | H10 | 63.4° | 176.8° |
| N1 | C9 | C8 | H11 | 177.4° | 63.1° |
| N1 | C9 | H12 | H13 | 120.2° | 120.1° |
| C5 | C10 | C11 | H14 | 180.0° | 179.9° |
| C5 | C10 | C11 | C2 | 0.1° | 0.3° |
| C5 | C10 | C11 | H15 | 179.9° | 180.0° |
| C10 | C5 | C4 | H5 | 179.7° | 180.0° |
| C10 | C11 | C2 | H15 | 180.0° | 179.7° |
| C2 | C11 | C10 | H14 | 179.9° | 179.8° |
| C11 | C2 | C1 | H2 | 22.6° | 30.0° |
| C11 | C2 | C1 | H3 | 96.7° | 150.0° |
| C11 | C2 | C3 | H4 | 179.4° | 180.0° |
| H15 | C11 | C10 | H14 | 0.1° | 0.1° |
| H2 | C1 | O1 | H1 | 59.7° | 60.0° |
| H3 | C1 | O1 | H1 | 59.6° | 60.0° |
| H4 | C3 | C4 | H5 | 0.6° | 0.0° |
| H6 | C6 | C7 | H8 | 53.4° | 177.0° |
| H6 | C6 | C7 | H9 | 172.3° | 56.9° |
| H7 | C6 | C7 | H8 | 66.5° | 56.9° |
| H7 | C6 | C7 | H9 | 52.3° | 63.2° |
| H10 | C8 | C9 | H12 | 56.5° | 63.3° |
| H10 | C8 | C9 | H13 | 176.7° | 56.8° |
| H11 | C8 | C9 | H12 | 62.7° | 56.8° |
| H11 | C8 | C9 | H13 | 57.5° | 176.9° |
