A1J8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | C07 | sing | 1.48Å | 1.52Å | |
| C07 | O08 | sing | 1.35Å | 1.26Å | |
| C07 | O09 | doub | 1.21Å | 1.26Å | |
| C03 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 119.8° |
| C02 | C01 | C06 | 121.2° | 119.7° |
| C02 | C01 | C07 | 119.6° | 120.2° |
| C01 | C02 | H021 | 120.2° | 120.1° |
| C02 | C03 | C04 | 120.1° | 120.2° |
| C02 | C03 | C10 | 118.4° | 119.9° |
| C03 | C02 | H021 | 120.2° | 120.1° |
| C03 | C04 | C05 | 119.6° | 120.3° |
| C04 | C03 | C10 | 121.5° | 119.9° |
| C03 | C04 | H041 | 120.2° | 119.9° |
| C04 | C05 | C06 | 120.5° | 120.1° |
| C05 | C04 | H041 | 120.2° | 119.8° |
| C04 | C05 | H051 | 119.7° | 119.9° |
| C05 | C06 | C01 | 119.0° | 119.9° |
| C06 | C05 | H051 | 119.8° | 119.9° |
| C05 | C06 | H061 | 120.5° | 120.1° |
| C06 | C01 | C07 | 119.2° | 120.2° |
| C01 | C06 | H061 | 120.5° | 120.1° |
| C01 | C07 | O08 | 119.5° | 120.0° |
| C01 | C07 | O09 | 118.4° | 120.0° |
| O08 | C07 | O09 | 122.1° | 120.0° |
| C07 | O08 | H1 | 109.5° | 117.1° |
| C03 | C10 | C11 | 129.7° | 117.5° |
| C03 | C10 | C12 | 128.6° | 117.5° |
| C03 | C10 | H101 | 110.0° | 115.5° |
| C10 | C11 | C12 | 59.9° | 60.0° |
| C11 | C10 | C12 | 59.8° | 60.0° |
| C11 | C10 | H101 | 110.0° | 117.5° |
| C10 | C11 | H111 | 120.0° | 117.5° |
| C10 | C11 | H112 | 120.0° | 117.6° |
| C11 | C12 | C10 | 60.3° | 60.0° |
| C12 | C11 | H111 | 120.0° | 117.5° |
| C12 | C11 | H112 | 120.0° | 117.5° |
| C11 | C12 | H121 | 120.0° | 117.5° |
| C11 | C12 | H122 | 119.9° | 117.5° |
| C12 | C10 | H101 | 110.1° | 117.6° |
| C10 | C12 | H121 | 119.9° | 117.6° |
| C10 | C12 | H122 | 119.9° | 117.4° |
| H111 | C11 | H112 | 109.5° | 115.5° |
| H121 | C12 | H122 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.6° |
| C02 | C01 | C06 | C07 | 179.9° | 179.8° |
| C02 | C01 | C07 | O08 | 169.6° | 180.0° |
| C02 | C01 | C07 | O09 | 10.5° | 0.1° |
| C01 | C02 | C03 | C10 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 180.0° | 180.0° |
| C02 | C03 | C04 | C10 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C06 | 0.5° | 0.3° |
| C03 | C02 | C01 | C07 | 179.7° | 179.9° |
| C02 | C03 | C10 | C11 | 51.5° | 120.0° |
| C02 | C03 | C10 | C12 | 28.4° | 171.4° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C02 | C03 | C10 | H101 | 167.7° | 25.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.3° |
| C04 | C03 | C10 | C11 | 128.2° | 60.0° |
| C04 | C03 | C10 | C12 | 151.9° | 8.6° |
| C04 | C03 | C02 | H021 | 179.6° | 180.0° |
| C03 | C04 | C05 | H051 | 179.5° | 179.9° |
| C04 | C03 | C10 | H101 | 12.6° | 154.3° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.4° | 0.6° |
| C05 | C04 | C03 | C10 | 179.6° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C05 | C06 | C01 | H061 | 180.0° | 179.4° |
| C05 | C06 | C01 | C07 | 179.9° | 179.7° |
| C06 | C05 | C04 | H041 | 179.5° | 179.7° |
| C06 | C01 | C07 | O08 | 10.3° | 0.2° |
| C06 | C01 | C07 | O09 | 169.6° | 179.7° |
| C06 | C01 | C02 | H021 | 179.5° | 179.7° |
| C01 | C06 | C05 | H051 | 179.6° | 179.7° |
| C01 | C07 | O08 | O09 | 179.8° | 179.9° |
| C07 | C01 | C02 | H021 | 0.3° | 0.1° |
| C07 | C01 | C06 | H061 | 0.1° | 0.3° |
| C01 | C07 | O08 | H1 | 179.9° | 180.0° |
| O09 | C07 | O08 | H1 | 0.0° | 0.1° |
| C03 | C10 | C11 | C12 | 117.0° | 107.4° |
| C03 | C10 | C11 | H101 | 140.8° | 145.0° |
| C03 | C10 | C12 | H101 | 139.3° | 145.0° |
| C10 | C03 | C02 | H021 | 0.1° | 0.0° |
| C10 | C03 | C04 | H041 | 0.4° | 0.0° |
| C03 | C10 | C11 | H111 | 133.5° | 145.0° |
| C03 | C10 | C11 | H112 | 7.6° | 0.0° |
| C03 | C10 | C12 | H121 | 131.7° | 0.0° |
| C03 | C10 | C12 | H122 | 9.1° | 145.0° |
| C10 | C11 | C12 | H111 | 109.4° | 107.5° |
| C10 | C11 | C12 | H112 | 109.4° | 107.6° |
| C11 | C10 | C12 | H101 | 102.0° | 107.5° |
| C10 | C11 | H111 | H112 | 144.8° | 145.7° |
| C11 | C10 | C12 | H121 | 109.6° | 107.5° |
| C11 | C10 | C12 | H122 | 109.5° | 107.5° |
| C12 | C11 | H111 | H112 | 144.8° | 145.6° |
| C11 | C12 | H121 | H122 | 144.6° | 145.7° |
| C10 | C12 | H121 | H122 | 144.5° | 145.7° |
| H041 | C04 | C05 | H051 | 0.5° | 0.1° |
| H051 | C05 | C06 | H061 | 0.4° | 0.3° |
| H101 | C10 | C11 | H111 | 7.3° | 0.0° |
| H101 | C10 | C11 | H112 | 148.4° | 145.0° |
| H101 | C10 | C12 | H121 | 7.5° | 145.0° |
| H101 | C10 | C12 | H122 | 148.4° | 0.0° |
| H111 | C11 | C12 | H121 | 0.1° | 145.0° |
| H111 | C11 | C12 | H122 | 141.0° | 0.1° |
| H112 | C11 | C12 | H121 | 141.0° | 0.0° |
| H112 | C11 | C12 | H122 | 0.1° | 145.0° |
