A1CT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O1 | C1 | C6 | 120.6° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| C3 | C4 | N1 | 120.4° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | N1 | 120.9° | 120.0° |
| C4 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| C5 | C6 | H5 | 120.0° | 119.9° |
| C1 | C6 | H5 | 120.0° | 120.0° |
| C4 | N1 | C7 | 121.4° | 111.0° |
| C4 | N1 | C10 | 123.9° | 111.0° |
| N1 | C7 | C8 | 108.7° | 109.4° |
| C7 | N1 | C10 | 114.6° | 110.9° |
| N1 | C7 | H6 | 109.7° | 109.5° |
| N1 | C7 | H7 | 109.6° | 109.5° |
| C7 | C8 | N2 | 110.0° | 109.4° |
| C8 | C7 | H6 | 109.7° | 109.5° |
| C8 | C7 | H7 | 109.7° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| C7 | C8 | H9 | 109.3° | 109.5° |
| C8 | N2 | C9 | 111.5° | 110.9° |
| N2 | C8 | H8 | 109.3° | 109.5° |
| N2 | C8 | H9 | 109.4° | 109.5° |
| C8 | N2 | H10 | 109.0° | 111.0° |
| N2 | C9 | C10 | 110.4° | 109.4° |
| N2 | C9 | H12 | 109.2° | 109.5° |
| N2 | C9 | H13 | 109.2° | 109.5° |
| C9 | N2 | H10 | 109.0° | 111.0° |
| C9 | C10 | N1 | 109.3° | 109.3° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.4° |
| N1 | C10 | H14 | 109.5° | 109.5° |
| N1 | C10 | H15 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.4° | 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 | C6 | 179.9° | 179.8° |
| O1 | C1 | C2 | C3 | 179.8° | 179.8° |
| O1 | C1 | C6 | C5 | 179.9° | 179.8° |
| O1 | C1 | C2 | H2 | 0.2° | 0.3° |
| O1 | C1 | C6 | H5 | 0.1° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C2 | C1 | O1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | N1 | 179.3° | 180.0° |
| C3 | C4 | C5 | N1 | 178.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | N1 | C7 | 157.6° | 180.0° |
| C3 | C4 | N1 | C10 | 19.2° | 56.3° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | N1 | C7 | 21.2° | 0.1° |
| C5 | C4 | N1 | C10 | 162.0° | 123.8° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 179.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C1 | O1 | H1 | 0.0° | 90.2° |
| C4 | N1 | C7 | C10 | 177.0° | 123.8° |
| C4 | N1 | C7 | C8 | 118.8° | 176.8° |
| C4 | N1 | C10 | C9 | 119.8° | 176.8° |
| N1 | C4 | C3 | H3 | 0.7° | 0.1° |
| N1 | C4 | C5 | H4 | 0.6° | 0.0° |
| C4 | N1 | C7 | H6 | 1.1° | 63.2° |
| C4 | N1 | C7 | H7 | 121.4° | 56.8° |
| C4 | N1 | C10 | H14 | 0.2° | 63.2° |
| C4 | N1 | C10 | H15 | 120.2° | 56.9° |
| N1 | C7 | C8 | H6 | 119.9° | 120.0° |
| N1 | C7 | C8 | H7 | 119.9° | 120.0° |
| N1 | C7 | C8 | N2 | 56.5° | 58.4° |
| C7 | N1 | C10 | C9 | 57.1° | 59.3° |
| N1 | C7 | H6 | H7 | 120.3° | 120.0° |
| C7 | N1 | C10 | H14 | 177.1° | 60.6° |
| C7 | N1 | C10 | H15 | 62.8° | 179.3° |
| N1 | C7 | C8 | H8 | 63.5° | 178.4° |
| N1 | C7 | C8 | H9 | 176.6° | 61.6° |
| C7 | C8 | N2 | H8 | 120.1° | 120.0° |
| C7 | C8 | N2 | H9 | 120.1° | 120.0° |
| C7 | C8 | N2 | C9 | 57.7° | 59.3° |
| C8 | C7 | N1 | C10 | 58.3° | 59.3° |
| C8 | C7 | H6 | H7 | 120.4° | 120.1° |
| C7 | C8 | H8 | H9 | 119.8° | 120.1° |
| C7 | C8 | N2 | H10 | 178.1° | 64.5° |
| C8 | N2 | C9 | H10 | 120.3° | 123.8° |
| C8 | N2 | C9 | C10 | 56.5° | 59.3° |
| N2 | C8 | C7 | H6 | 176.4° | 61.6° |
| N2 | C8 | C7 | H7 | 63.3° | 178.4° |
| C8 | N2 | C9 | H12 | 63.6° | 60.7° |
| C8 | N2 | C9 | H13 | 176.7° | 179.3° |
| N2 | C8 | H8 | H9 | 119.8° | 120.0° |
| N2 | C9 | C10 | H12 | 120.2° | 120.0° |
| N2 | C9 | C10 | H13 | 120.1° | 120.0° |
| N2 | C9 | C10 | N1 | 54.2° | 58.4° |
| N2 | C9 | H12 | H13 | 119.6° | 120.0° |
| N2 | C9 | C10 | H14 | 174.2° | 61.6° |
| N2 | C9 | C10 | H15 | 65.8° | 178.4° |
| C9 | N2 | C8 | H8 | 62.3° | 179.3° |
| C9 | N2 | C8 | H9 | 177.8° | 60.7° |
| C9 | C10 | N1 | H14 | 120.0° | 120.0° |
| C9 | C10 | N1 | H15 | 120.0° | 119.9° |
| C10 | C9 | H12 | H13 | 119.5° | 120.1° |
| C9 | C10 | H14 | H15 | 120.1° | 120.0° |
| C10 | C9 | N2 | H10 | 176.9° | 64.5° |
| C10 | N1 | C7 | H6 | 178.2° | 60.6° |
| C10 | N1 | C7 | H7 | 61.6° | 179.4° |
| N1 | C10 | C9 | H12 | 66.0° | 61.6° |
| N1 | C10 | C9 | H13 | 174.3° | 178.4° |
| N1 | C10 | H14 | H15 | 120.1° | 120.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.3° | 0.0° |
| H6 | C7 | C8 | H8 | 56.4° | 58.4° |
| H6 | C7 | C8 | H9 | 63.5° | 178.5° |
| H7 | C7 | C8 | H8 | 176.6° | 61.6° |
| H7 | C7 | C8 | H9 | 56.7° | 58.4° |
| H12 | C9 | C10 | H14 | 54.0° | 178.4° |
| H12 | C9 | C10 | H15 | 174.0° | 58.4° |
| H12 | C9 | N2 | H10 | 56.7° | 175.5° |
| H13 | C9 | C10 | H14 | 65.7° | 58.4° |
| H13 | C9 | C10 | H15 | 54.3° | 61.6° |
| H13 | C9 | N2 | H10 | 63.0° | 55.5° |
| H8 | C8 | N2 | H10 | 58.0° | 55.5° |
| H9 | C8 | N2 | H10 | 61.9° | 175.5° |
