A1CKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| O08 | C06 | sing | 1.36Å | 1.44Å | |
| C05 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| O09 | C04 | sing | 1.36Å | 1.41Å | |
| C10 | O09 | sing | 1.43Å | 1.39Å | |
| C11 | C10 | sing | 1.54Å | 1.36Å | |
| C12 | C11 | sing | 1.55Å | 1.67Å | |
| C13 | C12 | sing | 1.55Å | 1.36Å | |
| C14 | C13 | sing | 1.54Å | 1.61Å | |
| C02 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.54Å | 1.59Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.9° | 120.0° |
| O01 | C02 | C07 | 120.7° | 120.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 120.6° | 120.0° |
| C03 | C02 | C07 | 120.4° | 120.0° |
| C02 | C03 | H031 | 119.7° | 120.0° |
| C03 | C04 | C05 | 119.5° | 120.0° |
| C03 | C04 | O09 | 121.1° | 120.0° |
| C04 | C03 | H031 | 119.7° | 119.9° |
| C05 | C06 | C07 | 120.8° | 120.0° |
| C05 | C06 | O08 | 117.6° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C07 | C06 | O08 | 121.6° | 120.0° |
| C06 | C07 | C02 | 118.5° | 120.0° |
| C06 | C07 | H071 | 120.7° | 120.0° |
| C06 | O08 | H081 | 109.5° | 113.9° |
| C05 | C04 | O09 | 119.4° | 120.0° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C04 | O09 | C10 | 105.5° | 117.0° |
| O09 | C10 | C11 | 112.5° | 110.0° |
| O09 | C10 | C14 | 110.3° | 110.0° |
| O09 | C10 | H101 | 111.1° | 110.0° |
| C10 | C11 | C12 | 104.3° | 104.2° |
| C11 | C10 | C14 | 102.7° | 106.6° |
| C11 | C10 | H101 | 111.7° | 110.1° |
| C10 | C11 | H112 | 110.8° | 110.5° |
| C10 | C11 | H111 | 110.7° | 110.5° |
| C11 | C12 | C13 | 107.0° | 102.7° |
| C12 | C11 | H112 | 110.8° | 110.5° |
| C12 | C11 | H111 | 110.8° | 110.6° |
| C11 | C12 | H122 | 110.1° | 110.8° |
| C11 | C12 | H121 | 110.1° | 110.8° |
| C12 | C13 | C14 | 105.6° | 104.2° |
| C13 | C12 | H122 | 110.1° | 110.7° |
| C13 | C12 | H121 | 110.1° | 110.9° |
| C12 | C13 | H131 | 110.4° | 110.5° |
| C12 | C13 | H132 | 110.4° | 110.5° |
| C13 | C14 | C10 | 104.7° | 106.6° |
| C14 | C13 | H131 | 110.5° | 110.5° |
| C14 | C13 | H132 | 110.4° | 110.6° |
| C13 | C14 | H142 | 110.7° | 110.0° |
| C13 | C14 | H141 | 110.7° | 110.0° |
| C02 | C07 | H071 | 120.8° | 120.0° |
| C14 | C10 | H101 | 108.3° | 110.1° |
| C10 | C14 | H142 | 110.6° | 110.0° |
| C10 | C14 | H141 | 110.7° | 110.1° |
| H112 | C11 | H111 | 109.4° | 110.5° |
| H122 | C12 | H121 | 109.5° | 110.7° |
| H131 | C13 | H132 | 109.5° | 110.4° |
| H142 | C14 | H141 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 178.5° | 179.7° |
| O01 | C02 | C03 | C04 | 179.6° | 179.9° |
| O01 | C02 | C07 | C06 | 179.8° | 179.8° |
| O01 | C02 | C03 | H031 | 0.4° | 0.0° |
| O01 | C02 | C07 | H071 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C07 | C06 | 1.3° | 0.5° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | O09 | 179.9° | 180.0° |
| C03 | C02 | C07 | H071 | 178.7° | 179.7° |
| C03 | C02 | O01 | H011 | 180.0° | 89.8° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | O09 | 179.5° | 180.0° |
| C03 | C04 | O09 | C10 | 62.2° | 5.4° |
| C04 | C03 | C02 | C07 | 1.1° | 0.2° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C05 | C06 | C07 | O08 | 179.4° | 179.8° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | O09 | 179.5° | 180.0° |
| C05 | C06 | C07 | C02 | 0.9° | 0.5° |
| C05 | C06 | C07 | H071 | 179.1° | 179.7° |
| C05 | C06 | O08 | H081 | 180.0° | 90.0° |
| C07 | C06 | C05 | C04 | 0.3° | 0.3° |
| C06 | C07 | C02 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | H051 | 179.7° | 179.7° |
| C07 | C06 | O08 | H081 | 0.6° | 89.7° |
| O08 | C06 | C05 | C04 | 179.2° | 179.9° |
| O08 | C06 | C07 | C02 | 178.5° | 179.7° |
| O08 | C06 | C05 | H051 | 0.8° | 0.0° |
| O08 | C06 | C07 | H071 | 1.5° | 0.1° |
| C05 | C04 | O09 | C10 | 117.3° | 174.6° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C04 | O09 | C10 | C11 | 144.0° | 86.8° |
| C04 | O09 | C10 | C14 | 102.0° | 156.0° |
| C04 | O09 | C10 | H101 | 18.0° | 34.6° |
| O09 | C04 | C03 | H031 | 0.1° | 0.0° |
| O09 | C04 | C05 | H051 | 0.5° | 0.0° |
| O09 | C10 | C11 | C14 | 118.5° | 119.2° |
| O09 | C10 | C11 | H101 | 125.7° | 121.4° |
| O09 | C10 | C11 | C12 | 79.7° | 142.9° |
| O09 | C10 | C14 | C13 | 87.5° | 119.3° |
| O09 | C10 | C14 | H101 | 121.7° | 121.4° |
| O09 | C10 | C11 | H112 | 39.5° | 24.2° |
| O09 | C10 | C11 | H111 | 161.1° | 98.3° |
| O09 | C10 | C14 | H142 | 31.8° | 121.5° |
| O09 | C10 | C14 | H141 | 153.2° | 0.0° |
| C10 | C11 | C12 | H112 | 119.2° | 118.7° |
| C10 | C11 | C12 | H111 | 119.2° | 118.7° |
| C10 | C11 | C12 | C13 | 35.3° | 38.0° |
| C11 | C10 | C14 | C13 | 32.6° | 0.1° |
| C11 | C10 | C14 | H101 | 118.2° | 119.4° |
| C10 | C11 | H112 | H111 | 122.4° | 122.6° |
| C10 | C11 | C12 | H122 | 84.3° | 156.2° |
| C10 | C11 | C12 | H121 | 154.9° | 80.5° |
| C11 | C10 | C14 | H142 | 151.8° | 119.3° |
| C11 | C10 | C14 | H141 | 86.7° | 119.3° |
| C11 | C12 | C13 | H122 | 119.6° | 118.3° |
| C11 | C12 | C13 | H121 | 119.6° | 118.4° |
| C11 | C12 | C13 | C14 | 12.4° | 37.9° |
| C12 | C11 | C10 | C14 | 38.8° | 23.7° |
| C12 | C11 | C10 | H101 | 154.7° | 95.7° |
| C12 | C11 | H112 | H111 | 122.4° | 122.6° |
| C11 | C12 | H122 | H121 | 121.2° | 123.3° |
| C11 | C12 | C13 | H131 | 131.8° | 80.7° |
| C11 | C12 | C13 | H132 | 106.9° | 156.8° |
| C12 | C13 | C14 | H131 | 119.4° | 118.6° |
| C12 | C13 | C14 | H132 | 119.4° | 118.8° |
| C12 | C13 | C14 | C10 | 9.7° | 23.6° |
| C13 | C12 | C11 | H112 | 154.4° | 80.8° |
| C13 | C12 | C11 | H111 | 83.9° | 156.6° |
| C13 | C12 | H122 | H121 | 121.1° | 123.4° |
| C12 | C13 | H131 | H132 | 121.8° | 122.6° |
| C12 | C13 | C14 | H142 | 129.0° | 95.7° |
| C12 | C13 | C14 | H141 | 109.5° | 142.9° |
| C13 | C14 | C10 | H142 | 119.3° | 119.2° |
| C13 | C14 | C10 | H141 | 119.3° | 119.3° |
| C13 | C14 | C10 | H101 | 150.8° | 119.3° |
| C14 | C13 | C12 | H122 | 107.2° | 156.2° |
| C14 | C13 | C12 | H121 | 132.1° | 80.5° |
| C14 | C13 | H131 | H132 | 121.8° | 122.7° |
| C13 | C14 | H142 | H141 | 122.2° | 121.4° |
| C07 | C02 | C03 | H031 | 178.9° | 179.7° |
| C07 | C02 | O01 | H011 | 1.4° | 90.0° |
| C14 | C10 | C11 | H112 | 158.0° | 95.0° |
| C14 | C10 | C11 | H111 | 80.4° | 142.4° |
| C10 | C14 | C13 | H131 | 109.6° | 95.1° |
| C10 | C14 | C13 | H132 | 129.1° | 142.4° |
| C10 | C14 | H142 | H141 | 122.2° | 121.4° |
| H101 | C10 | C11 | H112 | 86.2° | 145.6° |
| H101 | C10 | C11 | H111 | 35.4° | 23.1° |
| H101 | C10 | C14 | H142 | 89.9° | 0.1° |
| H101 | C10 | C14 | H141 | 31.5° | 121.4° |
| H112 | C11 | C12 | H122 | 34.8° | 37.5° |
| H112 | C11 | C12 | H121 | 85.9° | 160.8° |
| H111 | C11 | C12 | H122 | 156.5° | 85.1° |
| H111 | C11 | C12 | H121 | 35.7° | 38.2° |
| H122 | C12 | C13 | H131 | 12.2° | 37.6° |
| H122 | C12 | C13 | H132 | 133.4° | 84.9° |
| H121 | C12 | C13 | H131 | 108.5° | 160.9° |
| H121 | C12 | C13 | H132 | 12.7° | 38.4° |
| H131 | C13 | C14 | H142 | 9.6° | 145.7° |
| H131 | C13 | C14 | H141 | 131.1° | 24.3° |
| H132 | C13 | C14 | H142 | 111.6° | 23.1° |
| H132 | C13 | C14 | H141 | 9.9° | 98.3° |
