8AK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | O14 | sing | 1.34Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| O14 | N15 | sing | 1.21Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| N15 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.52Å | |
| O09 | C08 | doub | 1.21Å | 1.19Å | |
| C08 | N04 | sing | 1.35Å | 1.47Å | |
| N04 | C05 | sing | 1.47Å | 1.50Å | |
| N04 | C02 | sing | 1.46Å | 1.50Å | |
| C05 | C07 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.56Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | O14 | 124.9° | 126.7° |
| C13 | C12 | C11 | 128.7° | 126.6° |
| C12 | C13 | H1 | 109.5° | 109.4° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| O14 | C12 | C11 | 106.3° | 106.7° |
| C12 | O14 | N15 | 113.2° | 111.9° |
| C12 | C11 | C10 | 105.7° | 103.9° |
| C12 | C11 | H16 | 127.2° | 128.1° |
| O14 | N15 | C10 | 104.1° | 111.4° |
| C11 | C10 | N15 | 110.6° | 106.1° |
| C11 | C10 | C08 | 127.6° | 126.9° |
| C10 | C11 | H16 | 127.2° | 128.0° |
| N15 | C10 | C08 | 121.8° | 126.9° |
| C10 | C08 | O09 | 120.6° | 120.0° |
| C10 | C08 | N04 | 119.7° | 120.0° |
| O09 | C08 | N04 | 119.7° | 120.0° |
| C08 | N04 | C05 | 119.3° | 120.0° |
| C08 | N04 | C02 | 115.8° | 120.0° |
| C05 | N04 | C02 | 124.6° | 120.0° |
| N04 | C05 | C07 | 115.9° | 117.5° |
| N04 | C05 | C06 | 122.2° | 117.5° |
| N04 | C05 | H11 | 116.3° | 115.5° |
| N04 | C02 | C01 | 110.7° | 109.5° |
| N04 | C02 | C03 | 108.9° | 109.5° |
| N04 | C02 | H7 | 107.7° | 109.5° |
| C07 | C05 | C06 | 59.1° | 60.0° |
| C05 | C07 | C06 | 61.3° | 60.0° |
| C07 | C05 | H11 | 115.6° | 117.5° |
| C05 | C07 | H14 | 119.8° | 117.5° |
| C05 | C07 | H15 | 119.8° | 117.5° |
| C05 | C06 | C07 | 59.6° | 60.0° |
| C06 | C05 | H11 | 115.2° | 117.5° |
| C05 | C06 | H12 | 120.0° | 117.5° |
| C05 | C06 | H13 | 120.1° | 117.5° |
| C07 | C06 | H12 | 120.1° | 117.5° |
| C07 | C06 | H13 | 120.1° | 117.6° |
| C06 | C07 | H14 | 119.8° | 117.5° |
| C06 | C07 | H15 | 119.8° | 117.5° |
| C01 | C02 | C03 | 114.9° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C01 | C02 | H7 | 107.3° | 109.4° |
| C03 | C02 | H7 | 107.1° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.4° | 109.4° |
| C02 | C03 | H10 | 109.4° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H12 | C06 | H13 | 109.5° | 115.5° |
| H14 | C07 | H15 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | O14 | C11 | 175.8° | 180.0° |
| C13 | C12 | O14 | N15 | 179.7° | 179.7° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.1° |
| C13 | C12 | C11 | H16 | 0.2° | 0.1° |
| O14 | C12 | C11 | C10 | 4.6° | 0.0° |
| C12 | O14 | N15 | C10 | 1.5° | 0.5° |
| O14 | C12 | C13 | H1 | 0.0° | 0.1° |
| O14 | C12 | C13 | H2 | 120.0° | 119.9° |
| O14 | C12 | C13 | H3 | 120.0° | 120.0° |
| O14 | C12 | C11 | H16 | 175.4° | 179.9° |
| C11 | C12 | O14 | N15 | 4.0° | 0.3° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | N15 | 3.9° | 0.3° |
| C12 | C11 | C10 | C08 | 178.7° | 180.0° |
| C11 | C12 | C13 | H1 | 174.8° | 180.0° |
| C11 | C12 | C13 | H2 | 54.8° | 60.0° |
| C11 | C12 | C13 | H3 | 65.2° | 60.0° |
| O14 | N15 | C10 | C11 | 1.5° | 0.5° |
| O14 | N15 | C10 | C08 | 179.1° | 179.8° |
| C11 | C10 | N15 | C08 | 177.6° | 179.7° |
| C11 | C10 | C08 | O09 | 118.1° | 5.5° |
| C11 | C10 | C08 | N04 | 62.1° | 174.5° |
| N15 | C10 | C08 | O09 | 59.0° | 174.2° |
| N15 | C10 | C08 | N04 | 120.8° | 5.8° |
| N15 | C10 | C11 | H16 | 176.1° | 179.8° |
| C10 | C08 | O09 | N04 | 179.8° | 180.0° |
| C10 | C08 | N04 | C05 | 3.4° | 176.8° |
| C10 | C08 | N04 | C02 | 176.9° | 3.2° |
| C08 | C10 | C11 | H16 | 1.3° | 0.1° |
| O09 | C08 | N04 | C05 | 176.9° | 3.2° |
| O09 | C08 | N04 | C02 | 3.3° | 176.8° |
| C08 | N04 | C05 | C02 | 173.0° | 180.0° |
| C08 | N04 | C05 | C07 | 59.9° | 50.6° |
| C08 | N04 | C05 | C06 | 128.3° | 18.0° |
| C08 | N04 | C02 | C01 | 134.4° | 63.6° |
| C08 | N04 | C02 | C03 | 98.5° | 56.3° |
| C08 | N04 | C02 | H7 | 17.4° | 176.4° |
| C08 | N04 | C05 | H11 | 81.1° | 163.7° |
| N04 | C05 | C07 | C06 | 113.6° | 107.5° |
| N04 | C05 | C07 | H11 | 141.2° | 145.0° |
| N04 | C05 | C06 | H11 | 151.0° | 145.0° |
| C05 | N04 | C02 | C01 | 38.8° | 116.4° |
| C05 | N04 | C02 | C03 | 88.4° | 123.6° |
| C05 | N04 | C02 | H7 | 155.8° | 3.6° |
| N04 | C05 | C06 | H12 | 147.6° | 145.1° |
| N04 | C05 | C06 | H13 | 6.3° | 0.0° |
| N04 | C05 | C07 | H14 | 3.8° | 0.1° |
| N04 | C05 | C07 | H15 | 136.6° | 145.0° |
| C02 | N04 | C05 | C07 | 127.2° | 129.4° |
| C02 | N04 | C05 | C06 | 58.7° | 161.9° |
| N04 | C02 | C01 | C03 | 123.7° | 120.0° |
| N04 | C02 | C01 | H7 | 117.3° | 120.0° |
| N04 | C02 | C03 | H7 | 116.2° | 120.0° |
| N04 | C02 | C01 | H4 | 180.0° | 156.7° |
| N04 | C02 | C01 | H5 | 60.0° | 83.3° |
| N04 | C02 | C01 | H6 | 60.0° | 36.7° |
| N04 | C02 | C03 | H8 | 180.0° | 30.9° |
| N04 | C02 | C03 | H9 | 60.0° | 89.1° |
| N04 | C02 | C03 | H10 | 60.0° | 150.9° |
| C02 | N04 | C05 | H11 | 91.9° | 16.3° |
| C07 | C05 | C06 | H11 | 106.0° | 107.5° |
| C05 | C07 | C06 | H14 | 109.8° | 107.5° |
| C05 | C07 | C06 | H15 | 109.8° | 107.5° |
| C07 | C05 | C06 | H12 | 109.4° | 107.4° |
| C07 | C05 | C06 | H13 | 109.4° | 107.5° |
| C05 | C07 | H14 | H15 | 144.1° | 145.8° |
| C05 | C06 | H12 | H13 | 144.9° | 145.7° |
| C07 | C06 | H12 | H13 | 145.0° | 145.7° |
| C06 | C07 | H14 | H15 | 144.1° | 145.6° |
| C01 | C02 | C03 | H7 | 119.1° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 55.3° | 89.1° |
| C01 | C02 | C03 | H9 | 175.3° | 150.9° |
| C01 | C02 | C03 | H10 | 64.7° | 30.9° |
| C03 | C02 | C01 | H4 | 56.3° | 36.7° |
| C03 | C02 | C01 | H5 | 63.7° | 156.7° |
| C03 | C02 | C01 | H6 | 176.3° | 83.3° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H10 | 120.0° | 120.1° |
| C02 | C03 | H9 | H10 | 119.9° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 119.9° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 62.7° | 83.3° |
| H5 | C01 | C02 | H7 | 177.3° | 36.7° |
| H6 | C01 | C02 | H7 | 57.3° | 156.7° |
| H7 | C02 | C03 | H8 | 63.8° | 150.9° |
| H7 | C02 | C03 | H9 | 56.2° | 30.9° |
| H7 | C02 | C03 | H10 | 176.2° | 89.0° |
| H8 | C03 | H9 | H10 | 120.0° | 120.0° |
| H11 | C05 | C06 | H12 | 3.4° | 0.1° |
| H11 | C05 | C06 | H13 | 144.6° | 145.0° |
| H11 | C05 | C07 | H14 | 145.0° | 145.0° |
| H11 | C05 | C07 | H15 | 4.6° | 0.1° |
| H12 | C06 | C07 | H14 | 140.9° | 145.0° |
| H12 | C06 | C07 | H15 | 0.5° | 0.0° |
| H13 | C06 | C07 | H14 | 0.4° | 0.0° |
| H13 | C06 | C07 | H15 | 140.8° | 145.0° |
