A1CLT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C6 | C10 | sing | 1.54Å | 1.56Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O | doub | 1.21Å | 1.20Å | |
| O1 | C11 | sing | 1.34Å | 1.29Å | |
| C12 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H | 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 | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 128.0° | 126.4° |
| C | N | C13 | 125.8° | 126.3° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.4° |
| N | C1 | N1 | 114.2° | 110.1° |
| C1 | N | C13 | 106.1° | 107.3° |
| N | C1 | H5 | 122.9° | 124.9° |
| C1 | N1 | C2 | 104.1° | 109.7° |
| N1 | C1 | H5 | 122.9° | 125.0° |
| N1 | C2 | C3 | 130.6° | 133.6° |
| N1 | C2 | C13 | 109.9° | 106.9° |
| C2 | C3 | C4 | 118.8° | 119.8° |
| C3 | C2 | C13 | 119.4° | 119.5° |
| C2 | C3 | H6 | 120.6° | 120.1° |
| C3 | C4 | C5 | 121.6° | 120.7° |
| C3 | C4 | H7 | 119.2° | 119.6° |
| C4 | C3 | H6 | 120.6° | 120.1° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C4 | C5 | C12 | 119.7° | 120.4° |
| C5 | C4 | H7 | 119.2° | 119.6° |
| C5 | C6 | C7 | 114.0° | 110.0° |
| C5 | C6 | C10 | 116.8° | 110.1° |
| C6 | C5 | C12 | 118.8° | 119.8° |
| C5 | C6 | H | 107.2° | 110.0° |
| C6 | C7 | C8 | 104.9° | 104.2° |
| C7 | C6 | C10 | 104.6° | 106.6° |
| C7 | C6 | H | 106.9° | 110.0° |
| C6 | C7 | H8 | 110.6° | 110.5° |
| C6 | C7 | H9 | 110.6° | 110.5° |
| C7 | C8 | C9 | 102.3° | 102.7° |
| C8 | C7 | H8 | 110.6° | 110.5° |
| C8 | C7 | H9 | 110.6° | 110.5° |
| C7 | C8 | H10 | 111.2° | 110.8° |
| C7 | C8 | H11 | 111.2° | 110.8° |
| C8 | C9 | C10 | 104.9° | 104.2° |
| C9 | C8 | H10 | 111.2° | 110.8° |
| C9 | C8 | H11 | 111.2° | 110.8° |
| C8 | C9 | H12 | 110.6° | 110.5° |
| C8 | C9 | H13 | 110.6° | 110.5° |
| C9 | C10 | C6 | 105.0° | 106.6° |
| C9 | C10 | C11 | 112.7° | 110.0° |
| C9 | C10 | H1 | 107.9° | 110.1° |
| C10 | C9 | H12 | 110.6° | 110.5° |
| C10 | C9 | H13 | 110.6° | 110.5° |
| C6 | C10 | C11 | 114.8° | 110.0° |
| C10 | C6 | H | 106.7° | 110.1° |
| C6 | C10 | H1 | 107.8° | 110.0° |
| C10 | C11 | O | 122.4° | 120.0° |
| C10 | C11 | O1 | 113.7° | 120.0° |
| C11 | C10 | H1 | 108.4° | 110.0° |
| O | C11 | O1 | 123.8° | 120.0° |
| C11 | O1 | H14 | 109.5° | 117.0° |
| C5 | C12 | C13 | 118.5° | 119.7° |
| C5 | C12 | H15 | 120.7° | 120.1° |
| C12 | C13 | C2 | 122.0° | 119.8° |
| C12 | C13 | N | 132.3° | 134.2° |
| C13 | C12 | H15 | 120.8° | 120.2° |
| C2 | C13 | N | 105.7° | 106.0° |
| H8 | C7 | H9 | 109.5° | 110.5° |
| H10 | C8 | H11 | 109.5° | 110.8° |
| H12 | C9 | H13 | 109.5° | 110.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C13 | 178.5° | 180.0° |
| C | N | C1 | N1 | 178.2° | 180.0° |
| C | N | C13 | C12 | 1.0° | 0.0° |
| C | N | C13 | C2 | 178.1° | 180.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 119.9° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| C | N | C1 | H5 | 1.8° | 0.1° |
| N | C1 | N1 | H5 | 180.0° | 179.9° |
| N | C1 | N1 | C2 | 0.1° | 0.0° |
| C1 | N | C13 | C12 | 179.6° | 180.0° |
| C1 | N | C13 | C2 | 0.4° | 0.0° |
| C1 | N | C | H2 | 180.0° | 89.9° |
| C1 | N | C | H3 | 60.0° | 150.0° |
| C1 | N | C | H4 | 60.0° | 29.9° |
| C1 | N1 | C2 | C3 | 178.9° | 180.0° |
| C1 | N1 | C2 | C13 | 0.2° | 0.0° |
| N1 | C1 | N | C13 | 0.3° | 0.0° |
| N1 | C2 | C3 | C13 | 179.0° | 180.0° |
| N1 | C2 | C3 | C4 | 179.2° | 180.0° |
| N1 | C2 | C13 | C12 | 179.6° | 180.0° |
| N1 | C2 | C13 | N | 0.3° | 0.0° |
| N1 | C2 | C3 | H6 | 0.8° | 0.0° |
| C2 | N1 | C1 | H5 | 179.9° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C13 | C12 | 0.4° | 0.0° |
| C3 | C2 | C13 | N | 178.9° | 180.0° |
| C2 | C3 | C4 | H7 | 179.6° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.6° | 179.9° |
| C3 | C4 | C5 | C12 | 0.7° | 0.0° |
| C4 | C3 | C2 | C13 | 0.1° | 0.0° |
| C4 | C5 | C6 | C12 | 178.3° | 179.9° |
| C4 | C5 | C6 | C7 | 46.8° | 47.8° |
| C4 | C5 | C6 | C10 | 75.5° | 69.3° |
| C4 | C5 | C12 | C13 | 0.4° | 0.0° |
| C4 | C5 | C6 | H | 164.9° | 169.2° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C4 | C5 | C12 | H15 | 179.6° | 180.0° |
| C5 | C6 | C7 | C10 | 128.8° | 119.3° |
| C5 | C6 | C7 | H | 118.3° | 121.4° |
| C5 | C6 | C7 | C8 | 155.7° | 142.9° |
| C5 | C6 | C10 | C9 | 129.0° | 119.3° |
| C5 | C6 | C10 | H | 119.8° | 121.4° |
| C5 | C6 | C10 | C11 | 4.7° | 0.0° |
| C6 | C5 | C12 | C13 | 177.9° | 179.9° |
| C6 | C5 | C4 | H7 | 2.4° | 0.1° |
| C5 | C6 | C7 | H8 | 85.0° | 98.4° |
| C5 | C6 | C7 | H9 | 36.4° | 24.2° |
| C5 | C6 | C10 | H1 | 116.2° | 121.4° |
| C6 | C5 | C12 | H15 | 2.1° | 0.1° |
| C6 | C7 | C8 | H8 | 119.3° | 118.7° |
| C6 | C7 | C8 | H9 | 119.3° | 118.7° |
| C6 | C7 | C8 | C9 | 41.9° | 37.9° |
| C7 | C6 | C10 | C9 | 1.9° | 0.0° |
| C7 | C6 | C10 | H | 113.1° | 119.3° |
| C7 | C6 | C10 | C11 | 122.4° | 119.3° |
| C7 | C6 | C5 | C12 | 131.5° | 132.3° |
| C6 | C7 | H8 | H9 | 122.1° | 122.6° |
| C6 | C7 | C8 | H10 | 77.0° | 80.4° |
| C6 | C7 | C8 | H11 | 160.7° | 156.2° |
| C7 | C6 | C10 | H1 | 116.7° | 119.3° |
| C7 | C8 | C9 | H10 | 118.8° | 118.3° |
| C7 | C8 | C9 | H11 | 118.8° | 118.3° |
| C7 | C8 | C9 | C10 | 40.5° | 37.9° |
| C8 | C7 | C6 | C10 | 26.9° | 23.6° |
| C8 | C7 | C6 | H | 86.0° | 95.7° |
| C8 | C7 | H8 | H9 | 122.1° | 122.6° |
| C7 | C8 | H10 | H11 | 123.3° | 123.3° |
| C7 | C8 | C9 | H12 | 159.8° | 156.6° |
| C7 | C8 | C9 | H13 | 78.7° | 80.8° |
| C8 | C9 | C10 | H12 | 119.3° | 118.7° |
| C8 | C9 | C10 | H13 | 119.2° | 118.7° |
| C8 | C9 | C10 | C6 | 23.7° | 23.6° |
| C8 | C9 | C10 | C11 | 149.3° | 142.9° |
| C9 | C8 | C7 | H8 | 161.2° | 156.7° |
| C9 | C8 | C7 | H9 | 77.4° | 80.8° |
| C9 | C8 | H10 | H11 | 123.3° | 123.3° |
| C8 | C9 | C10 | H1 | 91.1° | 95.7° |
| C8 | C9 | H12 | H13 | 122.1° | 122.6° |
| C9 | C10 | C6 | C11 | 124.3° | 119.3° |
| C9 | C10 | C6 | H1 | 114.9° | 119.3° |
| C9 | C10 | C11 | H1 | 119.3° | 121.4° |
| C9 | C10 | C11 | O | 133.4° | 20.4° |
| C9 | C10 | C11 | O1 | 42.7° | 159.6° |
| C9 | C10 | C6 | H | 111.2° | 119.3° |
| C10 | C9 | C8 | H10 | 78.3° | 80.4° |
| C10 | C9 | C8 | H11 | 159.4° | 156.3° |
| C10 | C9 | H12 | H13 | 122.1° | 122.6° |
| C6 | C10 | C11 | H1 | 120.5° | 121.4° |
| C6 | C10 | C11 | O | 106.4° | 96.8° |
| C6 | C10 | C11 | O1 | 77.5° | 83.2° |
| C10 | C6 | C5 | C12 | 106.2° | 110.6° |
| C10 | C6 | C7 | H8 | 146.2° | 142.3° |
| C10 | C6 | C7 | H9 | 92.4° | 95.1° |
| C6 | C10 | C9 | H12 | 142.9° | 142.3° |
| C6 | C10 | C9 | H13 | 95.6° | 95.1° |
| C10 | C11 | O | O1 | 175.7° | 180.0° |
| C11 | C10 | C6 | H | 124.5° | 121.4° |
| C10 | C11 | O1 | H14 | 176.0° | 180.0° |
| C11 | C10 | C9 | H12 | 91.4° | 98.4° |
| C11 | C10 | C9 | H13 | 30.1° | 24.2° |
| O | C11 | C10 | H1 | 14.1° | 141.8° |
| O | C11 | O1 | H14 | 0.0° | 0.0° |
| O1 | C11 | C10 | H1 | 162.0° | 38.2° |
| C5 | C12 | C13 | H15 | 180.0° | 180.0° |
| C5 | C12 | C13 | C2 | 0.1° | 0.0° |
| C5 | C12 | C13 | N | 178.9° | 180.0° |
| C12 | C5 | C4 | H7 | 179.3° | 180.0° |
| C12 | C5 | C6 | H | 13.3° | 10.9° |
| C12 | C13 | C2 | N | 179.3° | 180.0° |
| C13 | C2 | C3 | H6 | 179.9° | 180.0° |
| C2 | C13 | C12 | H15 | 179.9° | 180.0° |
| N | C13 | C12 | H15 | 1.1° | 0.0° |
| C13 | N | C | H2 | 1.8° | 90.0° |
| C13 | N | C | H3 | 118.2° | 30.1° |
| C13 | N | C | H4 | 121.8° | 150.1° |
| C13 | N | C1 | H5 | 179.7° | 179.9° |
| H7 | C4 | C3 | H6 | 0.4° | 0.0° |
| H | C6 | C7 | H8 | 33.2° | 23.0° |
| H | C6 | C7 | H9 | 154.7° | 145.6° |
| H | C6 | C10 | H1 | 3.7° | 0.0° |
| H8 | C7 | C8 | H10 | 42.3° | 38.3° |
| H8 | C7 | C8 | H11 | 80.0° | 85.0° |
| H9 | C7 | C8 | H10 | 163.7° | 160.9° |
| H9 | C7 | C8 | H11 | 41.4° | 37.5° |
| H10 | C8 | C9 | H12 | 41.0° | 38.3° |
| H10 | C8 | C9 | H13 | 162.5° | 160.9° |
| H11 | C8 | C9 | H12 | 81.4° | 85.1° |
| H11 | C8 | C9 | H13 | 40.1° | 37.6° |
| H1 | C10 | C9 | H12 | 28.2° | 23.0° |
| H1 | C10 | C9 | H13 | 149.7° | 145.6° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
