A1CWG
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 | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N1 | C11 | sing | 1.47Å | 1.46Å | |
| 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 | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | 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 | 111.8° | 109.5° |
| O1 | C1 | H2 | 108.9° | 109.4° |
| O1 | C1 | H3 | 108.9° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.7° | 119.9° |
| C1 | C2 | C7 | 120.2° | 119.9° |
| C2 | C1 | H2 | 108.9° | 109.5° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | C7 | 119.1° | 120.1° |
| C2 | C3 | H4 | 119.5° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C3 | H4 | 119.5° | 119.9° |
| C3 | C4 | H5 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | H6 | 120.2° | 120.0° |
| C5 | C6 | C7 | 119.3° | 119.8° |
| C5 | C6 | N1 | 120.1° | 120.1° |
| C6 | C5 | H6 | 120.2° | 120.0° |
| C6 | C7 | C2 | 120.5° | 119.9° |
| C7 | C6 | N1 | 120.6° | 120.1° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C2 | C7 | H7 | 119.8° | 120.0° |
| C6 | N1 | C8 | 122.4° | 111.0° |
| C6 | N1 | C11 | 122.5° | 111.0° |
| N1 | C8 | C9 | 109.3° | 109.3° |
| C8 | N1 | C11 | 115.1° | 110.7° |
| N1 | C8 | H8 | 109.5° | 109.5° |
| N1 | C8 | H9 | 109.5° | 109.5° |
| C8 | C9 | O2 | 111.5° | 109.2° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| C9 | C8 | H8 | 109.5° | 109.5° |
| C9 | C8 | H9 | 109.5° | 109.5° |
| C9 | O2 | C10 | 109.9° | 113.7° |
| O2 | C9 | H10 | 109.0° | 109.5° |
| O2 | C9 | H11 | 109.0° | 109.5° |
| O2 | C10 | C11 | 111.5° | 109.3° |
| O2 | C10 | H12 | 108.9° | 109.5° |
| O2 | C10 | H13 | 109.0° | 109.6° |
| C10 | C11 | N1 | 109.2° | 109.3° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| N1 | C11 | H14 | 109.6° | 109.5° |
| N1 | C11 | H15 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 120.4° | 120.0° |
| O1 | C1 | C2 | H3 | 120.4° | 120.0° |
| O1 | C1 | C2 | C3 | 27.4° | 90.0° |
| O1 | C1 | C2 | C7 | 152.8° | 90.2° |
| O1 | C1 | H2 | H3 | 118.9° | 120.0° |
| C1 | C2 | C3 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C2 | C1 | H2 | H3 | 118.9° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C1 | C2 | C7 | H7 | 0.3° | 0.0° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C7 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | H2 | 147.7° | 150.0° |
| C3 | C2 | C1 | H3 | 93.0° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | N1 | 179.6° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 179.6° | 179.8° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C5 | C6 | N1 | C8 | 17.1° | 0.0° |
| C5 | C6 | N1 | C11 | 163.4° | 123.6° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C7 | C2 | H7 | 180.0° | 179.8° |
| C7 | C6 | N1 | C8 | 163.3° | 179.8° |
| C7 | C6 | N1 | C11 | 16.2° | 56.6° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C2 | C7 | C6 | N1 | 179.7° | 179.7° |
| C7 | C2 | C1 | H2 | 32.4° | 29.7° |
| C7 | C2 | C1 | H3 | 86.9° | 149.7° |
| C7 | C2 | C3 | H4 | 179.9° | 179.8° |
| C6 | N1 | C8 | C11 | 179.5° | 123.7° |
| C6 | N1 | C8 | C9 | 129.1° | 177.7° |
| C6 | N1 | C11 | C10 | 129.1° | 177.6° |
| N1 | C6 | C5 | H6 | 0.4° | 0.1° |
| N1 | C6 | C7 | H7 | 0.3° | 0.1° |
| C6 | N1 | C11 | H14 | 9.2° | 62.4° |
| C6 | N1 | C11 | H15 | 110.9° | 57.7° |
| C6 | N1 | C8 | H8 | 9.2° | 57.7° |
| C6 | N1 | C8 | H9 | 110.9° | 62.4° |
| N1 | C8 | C9 | H8 | 120.0° | 120.0° |
| N1 | C8 | C9 | H9 | 120.0° | 120.0° |
| N1 | C8 | C9 | O2 | 54.7° | 56.8° |
| C8 | N1 | C11 | C10 | 50.4° | 58.7° |
| C8 | N1 | C11 | H14 | 170.4° | 61.3° |
| C8 | N1 | C11 | H15 | 69.6° | 178.6° |
| N1 | C8 | C9 | H10 | 65.6° | 176.8° |
| N1 | C8 | C9 | H11 | 175.0° | 63.1° |
| N1 | C8 | H8 | H9 | 120.1° | 120.1° |
| C8 | C9 | O2 | H10 | 120.3° | 119.9° |
| C8 | C9 | O2 | H11 | 120.3° | 120.0° |
| C8 | C9 | O2 | C10 | 61.4° | 58.7° |
| C9 | C8 | N1 | C11 | 50.4° | 58.6° |
| C8 | C9 | H10 | H11 | 119.1° | 120.1° |
| C9 | C8 | H8 | H9 | 120.1° | 120.1° |
| C9 | O2 | C10 | C11 | 61.4° | 58.7° |
| O2 | C9 | H10 | H11 | 119.1° | 120.1° |
| C9 | O2 | C10 | H12 | 58.9° | 61.2° |
| C9 | O2 | C10 | H13 | 178.3° | 178.7° |
| O2 | C9 | C8 | H8 | 174.7° | 176.8° |
| O2 | C9 | C8 | H9 | 65.3° | 63.1° |
| O2 | C10 | C11 | H12 | 120.3° | 119.9° |
| O2 | C10 | C11 | H13 | 120.3° | 120.0° |
| O2 | C10 | C11 | N1 | 54.8° | 56.9° |
| O2 | C10 | C11 | H14 | 174.8° | 63.1° |
| O2 | C10 | C11 | H15 | 65.2° | 176.8° |
| C10 | O2 | C9 | H10 | 59.0° | 178.6° |
| C10 | O2 | C9 | H11 | 178.3° | 61.3° |
| O2 | C10 | H12 | H13 | 119.1° | 120.1° |
| C10 | C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C11 | N1 | H15 | 120.0° | 119.9° |
| C10 | C11 | H14 | H15 | 120.1° | 120.1° |
| C11 | C10 | H12 | H13 | 119.1° | 120.1° |
| N1 | C11 | H14 | H15 | 120.1° | 120.1° |
| N1 | C11 | C10 | H12 | 65.5° | 63.0° |
| N1 | C11 | C10 | H13 | 175.1° | 176.9° |
| C11 | N1 | C8 | H8 | 170.3° | 178.6° |
| C11 | N1 | C8 | H9 | 69.6° | 61.4° |
| H2 | C1 | O1 | H1 | 59.7° | 60.0° |
| H3 | C1 | O1 | H1 | 59.6° | 60.0° |
| H4 | C3 | C4 | H5 | 0.0° | 0.0° |
| H5 | C4 | C5 | H6 | 0.1° | 0.1° |
| H14 | C11 | C10 | H12 | 54.5° | 177.0° |
| H14 | C11 | C10 | H13 | 64.9° | 56.9° |
| H15 | C11 | C10 | H12 | 174.5° | 56.9° |
| H15 | C11 | C10 | H13 | 55.2° | 63.2° |
| H10 | C9 | C8 | H8 | 54.4° | 63.2° |
| H10 | C9 | C8 | H9 | 174.4° | 56.8° |
| H11 | C9 | C8 | H8 | 65.0° | 56.9° |
| H11 | C9 | C8 | H9 | 55.0° | 176.9° |
