56J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C13 | sing | 1.48Å | 1.49Å | |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C16 | sing | 1.51Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.21Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | OXT | sing | 1.34Å | 121.67Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 120.4° | 120.2° |
| C02 | C03 | C04 | 122.4° | 120.0° |
| C03 | C02 | H021 | 119.8° | 119.9° |
| C02 | C03 | H031 | 118.8° | 120.0° |
| C02 | C01 | C06 | 118.0° | 120.1° |
| C02 | C01 | H011 | 121.0° | 119.9° |
| C01 | C02 | H021 | 119.8° | 119.9° |
| C03 | C04 | C13 | 133.7° | 131.2° |
| C03 | C04 | C05 | 116.7° | 119.3° |
| C04 | C03 | H031 | 118.8° | 120.0° |
| C11 | C12 | C13 | 122.7° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.3° |
| C12 | C11 | H111 | 120.1° | 119.9° |
| C11 | C12 | H121 | 118.6° | 120.0° |
| C12 | C13 | C04 | 134.2° | 131.2° |
| C12 | C13 | C08 | 117.3° | 119.3° |
| C13 | C12 | H121 | 118.6° | 120.0° |
| C01 | C06 | C05 | 121.4° | 120.1° |
| C06 | C01 | H011 | 121.0° | 120.0° |
| C01 | C06 | H061 | 119.3° | 119.9° |
| C13 | C04 | C05 | 109.6° | 109.4° |
| C04 | C13 | C08 | 108.6° | 109.5° |
| C04 | C05 | C06 | 121.1° | 120.3° |
| C04 | C05 | C07 | 109.1° | 107.5° |
| C11 | C10 | C09 | 118.8° | 120.1° |
| C11 | C10 | H101 | 120.6° | 120.0° |
| C10 | C11 | H111 | 120.2° | 119.8° |
| C13 | C08 | C07 | 109.0° | 107.6° |
| C13 | C08 | C09 | 120.3° | 120.3° |
| C06 | C05 | C07 | 129.6° | 132.2° |
| C05 | C06 | H061 | 119.3° | 120.0° |
| C05 | C07 | C08 | 103.6° | 106.0° |
| C05 | C07 | C14 | 110.8° | 110.1° |
| C05 | C07 | H071 | 109.8° | 110.1° |
| C10 | C09 | C08 | 121.2° | 120.1° |
| C10 | C09 | H091 | 119.4° | 120.0° |
| C09 | C10 | H101 | 120.6° | 120.0° |
| C07 | C08 | C09 | 130.7° | 132.2° |
| C08 | C07 | C14 | 112.9° | 110.1° |
| C08 | C07 | H071 | 109.8° | 110.2° |
| C08 | C09 | H091 | 119.4° | 120.0° |
| C07 | C14 | C29 | 115.9° | 109.4° |
| C14 | C07 | H071 | 109.8° | 110.2° |
| C07 | C14 | H142 | 107.9° | 109.5° |
| C07 | C14 | H143 | 107.8° | 109.5° |
| C14 | C29 | C16 | 111.4° | 109.4° |
| C29 | C14 | H142 | 107.8° | 109.4° |
| C29 | C14 | H143 | 107.9° | 109.4° |
| C14 | C29 | H292 | 109.0° | 109.4° |
| C14 | C29 | H33 | 109.0° | 109.4° |
| C29 | C16 | O17 | 122.4° | 120.0° |
| C16 | C29 | H292 | 109.0° | 109.5° |
| C16 | C29 | H33 | 109.0° | 109.5° |
| C29 | C16 | OXT | 90.8° | 119.9° |
| O17 | C16 | OXT | 115.4° | 120.0° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H292 | C29 | H33 | 109.5° | 109.5° |
| C16 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C02 | C03 | C04 | C13 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 1.9° | 0.0° |
| C03 | C02 | C01 | H011 | 179.9° | 179.8° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 1.2° | 0.0° |
| C01 | C02 | C03 | H031 | 179.6° | 179.9° |
| C02 | C01 | C06 | H061 | 178.8° | 179.7° |
| C03 | C04 | C13 | C12 | 0.4° | 0.1° |
| C03 | C04 | C13 | C05 | 178.5° | 179.9° |
| C03 | C04 | C13 | C08 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 3.0° | 0.1° |
| C03 | C04 | C05 | C07 | 178.7° | 180.0° |
| C04 | C03 | C02 | H021 | 179.6° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C04 | 179.5° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.5° | 0.1° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C12 | C13 | C04 | C08 | 180.0° | 179.9° |
| C12 | C13 | C04 | C05 | 178.9° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C13 | C08 | C07 | 179.2° | 179.9° |
| C12 | C13 | C08 | C09 | 0.1° | 0.1° |
| C13 | C12 | C11 | H111 | 179.5° | 180.0° |
| C01 | C06 | C05 | C04 | 2.7° | 0.1° |
| C01 | C06 | C05 | H061 | 180.0° | 179.7° |
| C01 | C06 | C05 | C07 | 177.4° | 180.0° |
| C06 | C01 | C02 | H021 | 180.0° | 180.0° |
| C13 | C04 | C05 | C06 | 178.2° | 180.0° |
| C13 | C04 | C05 | C07 | 2.5° | 0.0° |
| C04 | C13 | C08 | C07 | 0.9° | 0.0° |
| C04 | C13 | C08 | C09 | 179.9° | 180.0° |
| C13 | C04 | C03 | H031 | 0.3° | 0.1° |
| C04 | C13 | C12 | H121 | 0.5° | 0.1° |
| C05 | C04 | C13 | C08 | 1.1° | 0.0° |
| C04 | C05 | C06 | C07 | 174.7° | 179.9° |
| C04 | C05 | C07 | C08 | 2.9° | 0.1° |
| C04 | C05 | C07 | C14 | 118.5° | 119.2° |
| C05 | C04 | C03 | H031 | 178.1° | 180.0° |
| C04 | C05 | C06 | H061 | 177.2° | 179.8° |
| C04 | C05 | C07 | H071 | 120.1° | 119.2° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.4° | 0.0° |
| C11 | C10 | C09 | H091 | 179.6° | 180.0° |
| C10 | C11 | C12 | H121 | 179.5° | 180.0° |
| C13 | C08 | C07 | C05 | 2.2° | 0.1° |
| C13 | C08 | C09 | C10 | 0.3° | 0.1° |
| C13 | C08 | C07 | C09 | 179.1° | 180.0° |
| C13 | C08 | C07 | C14 | 117.7° | 119.1° |
| C13 | C08 | C07 | H071 | 119.5° | 119.1° |
| C13 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C13 | C12 | H121 | 179.5° | 179.9° |
| C06 | C05 | C07 | C08 | 178.1° | 180.0° |
| C06 | C05 | C07 | C14 | 56.7° | 60.9° |
| C05 | C06 | C01 | H011 | 178.8° | 179.7° |
| C06 | C05 | C07 | H071 | 64.7° | 60.8° |
| C05 | C07 | C08 | C14 | 120.0° | 119.1° |
| C05 | C07 | C08 | H071 | 117.3° | 119.2° |
| C05 | C07 | C08 | C09 | 178.6° | 180.0° |
| C05 | C07 | C14 | H071 | 121.5° | 121.6° |
| C05 | C07 | C14 | C29 | 175.2° | 175.0° |
| C07 | C05 | C06 | H061 | 2.6° | 0.3° |
| C05 | C07 | C14 | H142 | 63.8° | 65.0° |
| C05 | C07 | C14 | H143 | 54.3° | 55.1° |
| C10 | C09 | C08 | C07 | 179.4° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C08 | C07 | C14 | H071 | 122.8° | 121.8° |
| C08 | C07 | C14 | C29 | 69.0° | 68.5° |
| C07 | C08 | C09 | H091 | 0.6° | 0.0° |
| C08 | C07 | C14 | H142 | 51.9° | 51.5° |
| C08 | C07 | C14 | H143 | 170.0° | 171.6° |
| C09 | C08 | C07 | C14 | 61.4° | 60.9° |
| C09 | C08 | C07 | H071 | 61.4° | 60.9° |
| C08 | C09 | C10 | H101 | 179.6° | 180.0° |
| C07 | C14 | C29 | H142 | 120.9° | 120.0° |
| C07 | C14 | C29 | H143 | 121.0° | 120.0° |
| C07 | C14 | C29 | C16 | 150.7° | 180.0° |
| C07 | C14 | H142 | H143 | 117.1° | 120.1° |
| C07 | C14 | C29 | H292 | 30.4° | 60.0° |
| C07 | C14 | C29 | H33 | 89.0° | 60.0° |
| C14 | C29 | C16 | H292 | 120.3° | 119.9° |
| C14 | C29 | C16 | H33 | 120.3° | 119.9° |
| C14 | C29 | C16 | O17 | 8.1° | 0.0° |
| C29 | C14 | C07 | H071 | 53.7° | 53.4° |
| C29 | C14 | H142 | H143 | 117.1° | 120.0° |
| C14 | C29 | H292 | H33 | 119.2° | 120.0° |
| C14 | C29 | C16 | OXT | 113.1° | 180.0° |
| C29 | C16 | O17 | OXT | 108.7° | 180.0° |
| C16 | C29 | C14 | H142 | 88.3° | 60.0° |
| C16 | C29 | C14 | H143 | 29.7° | 60.0° |
| C16 | C29 | H292 | H33 | 119.1° | 120.1° |
| C29 | C16 | OXT | HXT | 90.0° | 180.0° |
| O17 | C16 | C29 | H292 | 112.2° | 120.0° |
| O17 | C16 | C29 | H33 | 128.4° | 119.9° |
| O17 | C16 | OXT | HXT | 90.0° | 0.0° |
| H011 | C01 | C02 | H021 | 0.0° | 0.3° |
| H011 | C01 | C06 | H061 | 1.2° | 0.0° |
| H021 | C02 | C03 | H031 | 0.4° | 0.0° |
| H071 | C07 | C14 | H142 | 174.7° | 173.3° |
| H071 | C07 | C14 | H143 | 67.2° | 66.6° |
| H091 | C09 | C10 | H101 | 0.4° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| H111 | C11 | C12 | H121 | 0.5° | 0.0° |
| H142 | C14 | C29 | H292 | 151.4° | NaN° |
| H142 | C14 | C29 | H33 | 32.0° | 60.0° |
| H143 | C14 | C29 | H292 | 90.5° | 60.0° |
| H143 | C14 | C29 | H33 | 150.0° | 180.0° |
| H292 | C29 | C16 | OXT | 126.6° | 60.1° |
| H33 | C29 | C16 | OXT | 7.2° | 60.1° |
