Y8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | N09 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.9° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 108.6° | 109.5° |
| C01 | C02 | H6 | 108.6° | 109.4° |
| C02 | C03 | C04 | 111.7° | 109.4° |
| C03 | C02 | H5 | 108.6° | 109.5° |
| C03 | C02 | H6 | 108.6° | 109.5° |
| C02 | C03 | H7 | 108.9° | 109.5° |
| C02 | C03 | H8 | 108.9° | 109.5° |
| C03 | C04 | C05 | 110.8° | 109.5° |
| C04 | C03 | H7 | 108.9° | 109.5° |
| C04 | C03 | H8 | 108.9° | 109.4° |
| C03 | C04 | H9 | 109.1° | 109.5° |
| C03 | C04 | H10 | 109.1° | 109.5° |
| C07 | C06 | C05 | 118.2° | 118.4° |
| C06 | C07 | C08 | 119.3° | 119.2° |
| C07 | C06 | H11 | 120.9° | 120.8° |
| C06 | C07 | H12 | 120.4° | 120.4° |
| C06 | C05 | C04 | 120.8° | 120.4° |
| C06 | C05 | C10 | 119.3° | 119.2° |
| C05 | C06 | H11 | 120.9° | 120.8° |
| C07 | C08 | N09 | 120.9° | 120.7° |
| C08 | C07 | H12 | 120.4° | 120.4° |
| C07 | C08 | H13 | 119.5° | 119.7° |
| C04 | C05 | C10 | 119.8° | 120.4° |
| C05 | C04 | H9 | 109.2° | 109.4° |
| C05 | C04 | H10 | 109.2° | 109.4° |
| C05 | C10 | N09 | 121.0° | 120.7° |
| C05 | C10 | H1 | 119.5° | 119.7° |
| C08 | N09 | C10 | 121.2° | 121.7° |
| N09 | C08 | H13 | 119.5° | 119.6° |
| N09 | C10 | H1 | 119.5° | 119.6° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H5 | 120.5° | 120.0° |
| C01 | C02 | C03 | H6 | 120.5° | 120.0° |
| C01 | C02 | C03 | C04 | 139.6° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | H5 | H6 | 118.4° | 119.9° |
| C01 | C02 | C03 | H7 | 100.1° | 60.0° |
| C01 | C02 | C03 | H8 | 19.3° | 60.0° |
| C02 | C03 | C04 | H7 | 120.3° | 120.0° |
| C02 | C03 | C04 | H8 | 120.3° | 120.0° |
| C02 | C03 | C04 | C05 | 91.9° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 179.9° |
| C03 | C02 | H5 | H6 | 118.5° | 120.0° |
| C02 | C03 | H7 | H8 | 119.0° | 120.0° |
| C02 | C03 | C04 | H9 | 28.3° | 60.0° |
| C02 | C03 | C04 | H10 | 147.9° | 60.1° |
| C03 | C04 | C05 | C06 | 78.9° | 90.0° |
| C03 | C04 | C05 | H9 | 120.2° | 120.1° |
| C03 | C04 | C05 | H10 | 120.2° | 120.0° |
| C03 | C04 | C05 | C10 | 100.8° | 90.0° |
| C04 | C03 | C02 | H5 | 19.1° | 60.0° |
| C04 | C03 | C02 | H6 | 99.9° | 60.1° |
| C04 | C03 | H7 | H8 | 119.0° | 120.0° |
| C03 | C04 | H9 | H10 | 119.4° | 120.1° |
| C07 | C06 | C05 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | H12 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.3° | 0.0° |
| C06 | C07 | C08 | N09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H13 | 179.9° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C06 | C05 | C04 | C10 | 179.7° | 180.0° |
| C06 | C05 | C10 | N09 | 0.2° | 0.0° |
| C06 | C05 | C10 | H1 | 179.8° | 179.7° |
| C06 | C05 | C04 | H9 | 41.3° | 150.0° |
| C06 | C05 | C04 | H10 | 160.9° | 30.0° |
| C05 | C06 | C07 | H12 | 179.8° | 180.0° |
| C07 | C08 | N09 | H13 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C06 | H11 | 179.8° | 180.0° |
| C04 | C05 | C10 | N09 | 179.9° | 180.0° |
| C04 | C05 | C10 | H1 | 0.1° | 0.2° |
| C05 | C04 | C03 | H7 | 147.8° | 60.0° |
| C05 | C04 | C03 | H8 | 28.4° | 60.0° |
| C05 | C04 | H9 | H10 | 119.4° | 119.9° |
| C04 | C05 | C06 | H11 | 0.0° | 0.0° |
| C05 | C10 | N09 | C08 | 0.1° | 0.0° |
| C05 | C10 | N09 | H1 | 180.0° | 179.8° |
| C10 | C05 | C04 | H9 | 139.0° | 30.0° |
| C10 | C05 | C04 | H10 | 19.4° | 150.0° |
| C10 | C05 | C06 | H11 | 179.7° | 180.0° |
| C08 | N09 | C10 | H1 | 179.9° | 179.7° |
| N09 | C08 | C07 | H12 | 179.9° | 179.9° |
| C10 | N09 | C08 | H13 | 180.0° | 180.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 59.5° | 60.1° |
| H2 | C01 | C02 | H6 | 59.5° | 179.9° |
| H3 | C01 | C02 | H5 | 60.5° | 180.0° |
| H3 | C01 | C02 | H6 | 179.5° | 60.0° |
| H4 | C01 | C02 | H5 | 179.5° | 60.0° |
| H4 | C01 | C02 | H6 | 60.5° | 60.0° |
| H5 | C02 | C03 | H7 | 139.4° | 180.0° |
| H5 | C02 | C03 | H8 | 101.2° | 60.0° |
| H6 | C02 | C03 | H7 | 20.4° | 60.0° |
| H6 | C02 | C03 | H8 | 139.7° | 180.0° |
| H7 | C03 | C04 | H9 | 92.0° | 180.0° |
| H7 | C03 | C04 | H10 | 27.6° | 60.0° |
| H8 | C03 | C04 | H9 | 148.6° | 60.0° |
| H8 | C03 | C04 | H10 | 91.8° | 180.0° |
| H11 | C06 | C07 | H12 | 0.2° | 0.1° |
| H12 | C07 | C08 | H13 | 0.1° | 0.0° |
