A1EIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C14 | doub | 1.33Å | 1.26Å | |
| O16 | C15 | doub | 1.22Å | 1.23Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.47Å | 1.51Å | |
| C14 | C02 | sing | 1.51Å | 1.53Å | |
| C15 | O17 | sing | 1.35Å | 1.21Å | |
| C02 | C03 | sing | 1.53Å | 1.49Å | |
| C03 | C04 | sing | 1.51Å | 1.49Å | |
| C03 | O13 | sing | 1.43Å | 1.45Å | |
| C05 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.34Å | Aromatic |
| C04 | C10 | sing | 1.40Å | 1.30Å | Aromatic |
| O13 | B11 | sing | 1.42Å | 1.39Å | |
| C06 | C07 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | B11 | sing | 1.57Å | 1.56Å | |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| B11 | O12 | sing | 1.42Å | 1.34Å | |
| C07 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.33Å | |
| C18 | H182 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C14 | C15 | 119.8° | 120.0° |
| C18 | C14 | C02 | 121.4° | 120.0° |
| C14 | C18 | H182 | 120.0° | 120.0° |
| C14 | C18 | H181 | 120.0° | 120.0° |
| O16 | C15 | C14 | 117.6° | 120.0° |
| O16 | C15 | O17 | 123.2° | 120.0° |
| C01 | C02 | C14 | 107.5° | 109.4° |
| C01 | C02 | C03 | 110.8° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 109.4° | 109.5° |
| C15 | C14 | C02 | 118.6° | 120.0° |
| C14 | C15 | O17 | 119.1° | 120.0° |
| C14 | C02 | C03 | 109.8° | 109.5° |
| C14 | C02 | H021 | 109.3° | 109.5° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C02 | C03 | C04 | 112.5° | 109.5° |
| C02 | C03 | O13 | 104.1° | 109.3° |
| C03 | C02 | H021 | 109.9° | 109.5° |
| C02 | C03 | H031 | 111.1° | 109.5° |
| C04 | C03 | O13 | 106.2° | 109.4° |
| C03 | C04 | C05 | 131.7° | 132.4° |
| C03 | C04 | C10 | 109.5° | 107.9° |
| C04 | C03 | H031 | 111.0° | 109.4° |
| C03 | O13 | B11 | 106.7° | 108.8° |
| O13 | C03 | H031 | 111.7° | 109.7° |
| C04 | C05 | C06 | 121.6° | 120.1° |
| C05 | C04 | C10 | 118.7° | 119.7° |
| C04 | C05 | H051 | 119.2° | 119.9° |
| C05 | C06 | C07 | 120.3° | 120.4° |
| C06 | C05 | H051 | 119.2° | 120.0° |
| C05 | C06 | H061 | 119.9° | 119.8° |
| C04 | C10 | B11 | 107.7° | 106.9° |
| C04 | C10 | C09 | 120.2° | 120.1° |
| O13 | B11 | C10 | 105.3° | 107.1° |
| O13 | B11 | O12 | 116.8° | 126.5° |
| C06 | C07 | C09 | 119.5° | 120.0° |
| C06 | C07 | F08 | 119.7° | 120.0° |
| C07 | C06 | H061 | 119.8° | 119.9° |
| B11 | C10 | C09 | 132.0° | 133.0° |
| C10 | B11 | O12 | 123.7° | 126.5° |
| C10 | C09 | C07 | 119.6° | 119.7° |
| C10 | C09 | H091 | 120.2° | 120.1° |
| B11 | O12 | H121 | 109.5° | 114.0° |
| C09 | C07 | F08 | 120.8° | 120.0° |
| C07 | C09 | H091 | 120.2° | 120.2° |
| H182 | C18 | H181 | 120.0° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.6° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C14 | C15 | O16 | 5.2° | 0.0° |
| C18 | C14 | C02 | C01 | 46.9° | 120.0° |
| C18 | C14 | C15 | C02 | 176.0° | 180.0° |
| C18 | C14 | C15 | O17 | 177.8° | 180.0° |
| C18 | C14 | C02 | C03 | 73.8° | 120.0° |
| C14 | C18 | H182 | H181 | 180.0° | 179.7° |
| C18 | C14 | C02 | H021 | 165.5° | 0.0° |
| O16 | C15 | C14 | O17 | 176.9° | 180.0° |
| O16 | C15 | C14 | C02 | 170.7° | 180.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.1° |
| C01 | C02 | C14 | C15 | 129.0° | 60.0° |
| C01 | C02 | C14 | C03 | 120.7° | 120.0° |
| C01 | C02 | C14 | H021 | 118.6° | 120.0° |
| C01 | C02 | C03 | H021 | 121.0° | 120.0° |
| C01 | C02 | C03 | C04 | 67.0° | 65.8° |
| C01 | C02 | C03 | O13 | 178.5° | 174.4° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 58.1° | 54.2° |
| C15 | C14 | C02 | C03 | 110.3° | 60.0° |
| C15 | C14 | C18 | H182 | 175.8° | 180.0° |
| C15 | C14 | C18 | H181 | 4.2° | 0.3° |
| C15 | C14 | C02 | H021 | 10.4° | 180.0° |
| C14 | C15 | O17 | H1 | 176.8° | 180.0° |
| C02 | C14 | C15 | O17 | 6.2° | 0.0° |
| C14 | C02 | C03 | H021 | 120.3° | 120.0° |
| C14 | C02 | C03 | C04 | 174.3° | 174.2° |
| C14 | C02 | C03 | O13 | 59.8° | 54.4° |
| C02 | C14 | C18 | H182 | 0.0° | 0.0° |
| C02 | C14 | C18 | H181 | 180.0° | 179.7° |
| C14 | C02 | C01 | H012 | 180.0° | 51.8° |
| C14 | C02 | C01 | H013 | 60.0° | 68.3° |
| C14 | C02 | C01 | H011 | 60.0° | 171.8° |
| C14 | C02 | C03 | H031 | 60.6° | 65.8° |
| C02 | C03 | C04 | O13 | 113.2° | 119.7° |
| C02 | C03 | C04 | H031 | 125.1° | 120.0° |
| C02 | C03 | O13 | H031 | 119.9° | 120.1° |
| C02 | C03 | C04 | C05 | 80.9° | 60.0° |
| C02 | C03 | C04 | C10 | 103.6° | 120.0° |
| C02 | C03 | O13 | B11 | 99.0° | 120.4° |
| C03 | C02 | C01 | H012 | 59.9° | 171.8° |
| C03 | C02 | C01 | H013 | 179.9° | 51.8° |
| C03 | C02 | C01 | H011 | 60.1° | 68.2° |
| C04 | C03 | O13 | H031 | 121.1° | 120.1° |
| C03 | C04 | C05 | C10 | 175.1° | 179.9° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C04 | C03 | O13 | B11 | 19.9° | 0.5° |
| C03 | C04 | C10 | B11 | 3.6° | 0.0° |
| C03 | C04 | C10 | C09 | 178.9° | 179.8° |
| C04 | C03 | C02 | H021 | 54.0° | 54.2° |
| C03 | C04 | C05 | H051 | 0.5° | 0.1° |
| O13 | C03 | C04 | C05 | 165.9° | 179.8° |
| O13 | C03 | C04 | C10 | 9.6° | 0.3° |
| C03 | O13 | B11 | C10 | 21.6° | 0.5° |
| C03 | O13 | B11 | O12 | 120.0° | 179.6° |
| O13 | C03 | C02 | H021 | 60.5° | 65.6° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 1.1° | 0.0° |
| C05 | C04 | C10 | B11 | 179.7° | 179.9° |
| C05 | C04 | C10 | C09 | 5.0° | 0.2° |
| C05 | C04 | C03 | H031 | 44.2° | 60.0° |
| C04 | C05 | C06 | H061 | 178.9° | 179.9° |
| C06 | C05 | C04 | C10 | 4.3° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C09 | 1.3° | 0.2° |
| C05 | C06 | C07 | F08 | 179.3° | 180.0° |
| C04 | C10 | B11 | O13 | 16.1° | 0.3° |
| C04 | C10 | B11 | C09 | 174.5° | 179.7° |
| C04 | C10 | B11 | O12 | 122.1° | 179.8° |
| C04 | C10 | C09 | C07 | 2.7° | 0.4° |
| C10 | C04 | C03 | H031 | 131.2° | 119.9° |
| C10 | C04 | C05 | H051 | 175.6° | 180.0° |
| C04 | C10 | C09 | H091 | 177.3° | 179.7° |
| O13 | B11 | C10 | O12 | 138.2° | 179.9° |
| O13 | B11 | C10 | C09 | 169.4° | 180.0° |
| B11 | O13 | C03 | H031 | 141.0° | 119.6° |
| O13 | B11 | O12 | H121 | 0.0° | 0.1° |
| C06 | C07 | C09 | C10 | 0.5° | 0.4° |
| C06 | C07 | C09 | F08 | 178.0° | 179.8° |
| C07 | C06 | C05 | H051 | 178.9° | 179.9° |
| C06 | C07 | C09 | H091 | 179.5° | 179.7° |
| B11 | C10 | C09 | C07 | 176.6° | 179.9° |
| B11 | C10 | C09 | H091 | 3.3° | 0.0° |
| C10 | B11 | O12 | H121 | 133.9° | 180.0° |
| C09 | C10 | B11 | O12 | 52.4° | 0.0° |
| C10 | C09 | C07 | H091 | 180.0° | 179.9° |
| C10 | C09 | C07 | F08 | 178.5° | 179.8° |
| C09 | C07 | C06 | H061 | 178.7° | 179.8° |
| F08 | C07 | C06 | H061 | 0.7° | 0.0° |
| F08 | C07 | C09 | H091 | 1.5° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 61.4° | 68.2° |
| H013 | C01 | C02 | H021 | 58.6° | 171.7° |
| H011 | C01 | C02 | H021 | 178.6° | 51.8° |
| H021 | C02 | C03 | H031 | 179.1° | 174.2° |
| H051 | C05 | C06 | H061 | 1.1° | 0.0° |
