UAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.54Å | |
| O27 | C26 | doub | 1.21Å | 1.18Å | |
| O16 | C15 | doub | 1.21Å | 1.17Å | |
| C07 | C15 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C13 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C26 | C25 | sing | 1.47Å | 1.54Å | |
| C26 | C17 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C18 | sing | 1.47Å | 1.54Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | O19 | doub | 1.21Å | 1.19Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.78Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | 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 | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 120.1° | 120.0° |
| C01 | C06 | C05 | 120.2° | 120.0° |
| C06 | C01 | H011 | 119.9° | 120.0° |
| C01 | C06 | H061 | 119.9° | 120.0° |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | 120.2° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C02 | C03 | C04 | 120.2° | 120.0° |
| C03 | C02 | H021 | 120.1° | 120.0° |
| C02 | C03 | H031 | 119.9° | 119.9° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C05 | C04 | C07 | 119.9° | 120.0° |
| C04 | C05 | H051 | 120.0° | 120.0° |
| C03 | C04 | C07 | 120.0° | 120.0° |
| C04 | C03 | H031 | 119.9° | 120.1° |
| C04 | C07 | C15 | 110.6° | 109.4° |
| C04 | C07 | C08 | 112.5° | 109.5° |
| C04 | C07 | H071 | 105.4° | 109.5° |
| O27 | C26 | C25 | 124.9° | 126.4° |
| O27 | C26 | C17 | 127.8° | 126.3° |
| O16 | C15 | C07 | 116.5° | 120.0° |
| O16 | C15 | C17 | 116.9° | 120.0° |
| C15 | C07 | C08 | 116.1° | 109.4° |
| C07 | C15 | C17 | 126.6° | 120.0° |
| C15 | C07 | H071 | 105.6° | 109.4° |
| C07 | C08 | C13 | 123.2° | 120.0° |
| C07 | C08 | C09 | 115.6° | 120.0° |
| C08 | C07 | H071 | 105.7° | 109.5° |
| C08 | C13 | C12 | 118.2° | 120.1° |
| C13 | C08 | C09 | 121.1° | 120.0° |
| C08 | C13 | H131 | 120.9° | 120.0° |
| C13 | C12 | C11 | 120.5° | 119.9° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C12 | C13 | H131 | 120.9° | 119.9° |
| C15 | C17 | C26 | 112.7° | 110.2° |
| C15 | C17 | C18 | 108.6° | 110.2° |
| C15 | C17 | H171 | 110.4° | 110.1° |
| C25 | C26 | C17 | 107.3° | 107.3° |
| C26 | C25 | C24 | 132.2° | 130.7° |
| C26 | C25 | C20 | 108.2° | 109.8° |
| C26 | C17 | C18 | 103.6° | 105.8° |
| C26 | C17 | H171 | 110.7° | 110.2° |
| C25 | C24 | C23 | 119.3° | 120.1° |
| C24 | C25 | C20 | 119.6° | 119.5° |
| C25 | C24 | H241 | 120.4° | 120.0° |
| C24 | C23 | C22 | 120.8° | 120.5° |
| C24 | C23 | H231 | 119.6° | 119.8° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C08 | C09 | C10 | 120.7° | 120.0° |
| C08 | C09 | H091 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | CL1 | 122.2° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.1° |
| C25 | C20 | C18 | 108.1° | 109.8° |
| C25 | C20 | C21 | 121.2° | 119.5° |
| C17 | C18 | C20 | 107.0° | 107.3° |
| C17 | C18 | O19 | 128.6° | 126.3° |
| C18 | C17 | H171 | 110.6° | 110.2° |
| C23 | C22 | C21 | 119.8° | 120.4° |
| C23 | C22 | H221 | 120.1° | 119.8° |
| C22 | C23 | H231 | 119.6° | 119.8° |
| C18 | C20 | C21 | 130.7° | 130.7° |
| C20 | C18 | O19 | 124.4° | 126.4° |
| C20 | C21 | C22 | 119.2° | 120.1° |
| C20 | C21 | H211 | 120.4° | 119.9° |
| C09 | C10 | C11 | 118.9° | 120.0° |
| C10 | C09 | H091 | 119.6° | 119.9° |
| C09 | C10 | H101 | 120.5° | 120.0° |
| C10 | C11 | CL1 | 117.3° | 120.0° |
| C11 | C10 | H101 | 120.5° | 120.0° |
| C22 | C21 | H211 | 120.4° | 120.0° |
| C21 | C22 | H221 | 120.0° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.6° | 0.0° |
| C01 | C06 | C05 | C04 | 0.8° | 0.1° |
| C06 | C01 | C02 | H021 | 179.4° | 179.9° |
| C01 | C06 | C05 | H051 | 179.1° | 180.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.1° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.8° | 0.1° |
| C01 | C02 | C03 | H031 | 179.2° | 180.0° |
| C02 | C01 | C06 | H061 | 179.4° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 1.1° | 0.1° |
| C06 | C05 | C04 | C07 | 177.9° | 179.9° |
| C05 | C06 | C01 | H011 | 179.4° | 179.6° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 177.9° | 180.0° |
| C03 | C02 | C01 | H011 | 179.5° | 179.7° |
| C05 | C04 | C03 | C07 | 176.8° | 180.0° |
| C05 | C04 | C07 | C15 | 29.3° | 129.7° |
| C05 | C04 | C07 | C08 | 102.4° | 110.4° |
| C05 | C04 | C03 | H031 | 178.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.1° | 179.9° |
| C05 | C04 | C07 | H071 | 142.9° | 9.7° |
| C03 | C04 | C07 | C15 | 147.6° | 50.3° |
| C03 | C04 | C07 | C08 | 80.8° | 69.6° |
| C04 | C03 | C02 | H021 | 179.2° | 180.0° |
| C03 | C04 | C05 | H051 | 178.9° | 179.9° |
| C03 | C04 | C07 | H071 | 33.9° | 170.3° |
| C04 | C07 | C15 | O16 | 46.1° | 95.0° |
| C04 | C07 | C15 | C08 | 129.7° | 120.0° |
| C04 | C07 | C15 | H071 | 113.6° | 120.0° |
| C04 | C07 | C08 | H071 | 114.5° | 120.1° |
| C04 | C07 | C08 | C13 | 51.7° | 62.8° |
| C04 | C07 | C15 | C17 | 136.3° | 85.0° |
| C04 | C07 | C08 | C09 | 127.6° | 117.4° |
| C07 | C04 | C03 | H031 | 2.1° | 0.0° |
| C07 | C04 | C05 | H051 | 2.1° | 0.0° |
| O27 | C26 | C17 | C15 | 42.0° | 60.9° |
| O27 | C26 | C25 | C17 | 177.9° | 179.9° |
| O27 | C26 | C25 | C24 | 13.4° | 0.0° |
| O27 | C26 | C25 | C20 | 167.7° | 179.9° |
| O27 | C26 | C17 | C18 | 159.2° | 180.0° |
| O27 | C26 | C17 | H171 | 82.2° | 60.9° |
| O16 | C15 | C07 | C17 | 177.6° | 180.0° |
| O16 | C15 | C07 | C08 | 175.8° | 25.0° |
| O16 | C15 | C17 | C26 | 88.8° | 91.3° |
| O16 | C15 | C17 | C18 | 25.4° | 25.0° |
| O16 | C15 | C07 | H071 | 67.5° | 145.0° |
| O16 | C15 | C17 | H171 | 146.9° | 146.8° |
| C15 | C07 | C08 | H071 | 116.6° | 120.0° |
| C15 | C07 | C08 | C13 | 77.2° | 57.1° |
| C07 | C15 | C17 | C26 | 93.6° | 88.6° |
| C15 | C07 | C08 | C09 | 103.5° | 122.6° |
| C07 | C15 | C17 | C18 | 152.2° | 155.0° |
| C07 | C15 | C17 | H171 | 30.8° | 33.2° |
| C07 | C08 | C13 | C09 | 179.3° | 179.8° |
| C07 | C08 | C13 | C12 | 179.7° | 179.7° |
| C08 | C07 | C15 | C17 | 6.5° | 155.0° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 0.1° | 0.0° |
| C07 | C08 | C13 | H131 | 0.3° | 0.0° |
| C08 | C13 | C12 | H131 | 180.0° | 179.7° |
| C08 | C13 | C12 | C11 | 0.0° | 0.5° |
| C13 | C08 | C09 | C10 | 0.6° | 0.2° |
| C13 | C08 | C07 | H071 | 166.2° | 177.1° |
| C13 | C08 | C09 | H091 | 179.4° | 179.8° |
| C08 | C13 | C12 | H121 | 180.0° | 179.7° |
| C12 | C13 | C08 | C09 | 0.4° | 0.5° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.3° |
| C13 | C12 | C11 | CL1 | 179.6° | 179.8° |
| C15 | C17 | C26 | C25 | 140.2° | 119.1° |
| C15 | C17 | C26 | C18 | 117.2° | 119.1° |
| C15 | C17 | C26 | H171 | 124.2° | 121.8° |
| C15 | C17 | C18 | H171 | 121.3° | 121.8° |
| C15 | C17 | C18 | C20 | 143.4° | 119.1° |
| C15 | C17 | C18 | O19 | 36.6° | 60.9° |
| C17 | C15 | C07 | H071 | 110.1° | 35.0° |
| C26 | C25 | C24 | C20 | 178.7° | 180.0° |
| C26 | C25 | C24 | C23 | 178.8° | 180.0° |
| C25 | C26 | C17 | C18 | 23.0° | 0.0° |
| C26 | C25 | C20 | C18 | 0.6° | 0.0° |
| C26 | C25 | C20 | C21 | 179.4° | 180.0° |
| C25 | C26 | C17 | H171 | 95.6° | 119.2° |
| C26 | C25 | C24 | H241 | 1.2° | 0.1° |
| C17 | C26 | C25 | C24 | 164.4° | 180.0° |
| C17 | C26 | C25 | C20 | 14.4° | 0.0° |
| C26 | C17 | C18 | H171 | 118.7° | 119.1° |
| C26 | C17 | C18 | C20 | 23.4° | 0.0° |
| C26 | C17 | C18 | O19 | 156.5° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.3° | 0.1° |
| C24 | C25 | C20 | C18 | 179.6° | 180.0° |
| C24 | C25 | C20 | C21 | 0.4° | 0.1° |
| C25 | C24 | C23 | H231 | 179.7° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.1° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.5° | 0.1° |
| C24 | C23 | C22 | H221 | 179.6° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C07 | H071 | 13.1° | 2.7° |
| C08 | C09 | C10 | H101 | 179.7° | 180.0° |
| C09 | C08 | C13 | H131 | 179.6° | 179.8° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C12 | C11 | C10 | CL1 | 179.9° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 179.7° |
| C25 | C20 | C18 | C17 | 15.3° | 0.0° |
| C25 | C20 | C18 | C21 | 180.0° | 179.9° |
| C25 | C20 | C18 | O19 | 164.6° | 180.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.1° |
| C25 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C25 | C24 | H241 | 179.9° | 180.0° |
| C17 | C18 | C20 | O19 | 179.9° | 180.0° |
| C17 | C18 | C20 | C21 | 164.7° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C18 | C20 | C21 | C22 | 179.8° | 180.0° |
| C20 | C18 | C17 | H171 | 95.3° | 119.2° |
| C18 | C20 | C21 | H211 | 0.2° | 0.1° |
| C21 | C20 | C18 | O19 | 15.4° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| O19 | C18 | C17 | H171 | 84.8° | 60.8° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | CL1 | 179.8° | 179.9° |
| C11 | C10 | C09 | H091 | 179.7° | 180.0° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| CL1 | C11 | C10 | H101 | 0.2° | 0.0° |
| CL1 | C11 | C12 | H121 | 0.4° | 0.0° |
| C21 | C22 | C23 | H231 | 179.5° | 179.9° |
| H011 | C01 | C02 | H021 | 0.6° | 0.3° |
| H011 | C01 | C06 | H061 | 0.6° | 0.3° |
| H021 | C02 | C03 | H031 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 0.9° | 0.0° |
| H091 | C09 | C10 | H101 | 0.3° | 0.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H221 | C22 | C23 | H231 | 0.4° | 0.0° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
