A1EOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C14 | sing | 1.40Å | 1.36Å | |
| O19 | C18 | doub | 1.22Å | 1.24Å | |
| O20 | C18 | sing | 1.35Å | 1.25Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.47Å | 1.51Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C11 | N12 | sing | 1.48Å | 1.50Å | |
| C11 | C10 | sing | 1.54Å | 1.49Å | |
| O09 | C10 | sing | 1.43Å | 1.40Å | |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| N12 | C16 | sing | 1.48Å | 1.49Å | |
| C10 | C16 | sing | 1.54Å | 1.49Å | |
| C17 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
| O22 | C21 | sing | 1.36Å | 1.43Å | |
| O22 | B02 | sing | 1.42Å | 1.36Å | |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| O01 | B02 | sing | 1.42Å | 1.36Å | |
| C21 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| B02 | C03 | sing | 1.58Å | 1.56Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C03 | C04 | sing | 1.53Å | 1.48Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C14 | C13 | 108.0° | 109.5° |
| F15 | C14 | H141 | 109.8° | 109.5° |
| F15 | C14 | H142 | 109.9° | 109.4° |
| O19 | C18 | O20 | 124.2° | 120.0° |
| O19 | C18 | C17 | 116.9° | 119.9° |
| O20 | C18 | C17 | 118.9° | 120.0° |
| C18 | O20 | H2 | 109.5° | 117.0° |
| C14 | C13 | N12 | 106.5° | 109.5° |
| C13 | C14 | H141 | 109.9° | 109.5° |
| C13 | C14 | H142 | 109.9° | 109.5° |
| C14 | C13 | H131 | 110.2° | 109.4° |
| C14 | C13 | H132 | 110.2° | 109.5° |
| C18 | C17 | C08 | 119.4° | 120.0° |
| C18 | C17 | C21 | 119.0° | 119.9° |
| C13 | N12 | C11 | 112.6° | 111.0° |
| C13 | N12 | C16 | 114.6° | 111.1° |
| N12 | C13 | H131 | 110.2° | 109.4° |
| N12 | C13 | H132 | 110.2° | 109.5° |
| N12 | C11 | C10 | 87.4° | 86.2° |
| C11 | N12 | C16 | 89.3° | 90.7° |
| N12 | C11 | H111 | 114.7° | 113.8° |
| N12 | C11 | H112 | 114.7° | 113.7° |
| C11 | C10 | O09 | 108.2° | 113.8° |
| C11 | C10 | C16 | 89.4° | 86.4° |
| C11 | C10 | H101 | 113.0° | 113.7° |
| C10 | C11 | H111 | 114.7° | 113.8° |
| C10 | C11 | H112 | 114.7° | 113.7° |
| C10 | O09 | C08 | 113.2° | 117.0° |
| O09 | C10 | C16 | 115.8° | 113.8° |
| O09 | C10 | H101 | 114.6° | 112.9° |
| O09 | C08 | C17 | 115.7° | 120.3° |
| O09 | C08 | C07 | 124.6° | 120.3° |
| N12 | C16 | C10 | 87.9° | 86.3° |
| N12 | C16 | H162 | 114.6° | 113.7° |
| N12 | C16 | H161 | 114.6° | 113.8° |
| C10 | C16 | H162 | 114.6° | 113.7° |
| C10 | C16 | H161 | 114.6° | 113.8° |
| C16 | C10 | H101 | 113.1° | 113.7° |
| C08 | C17 | C21 | 121.6° | 120.1° |
| C17 | C08 | C07 | 119.7° | 119.5° |
| C17 | C21 | O22 | 120.1° | 116.7° |
| C17 | C21 | C05 | 118.2° | 119.5° |
| C21 | O22 | B02 | 115.0° | 115.0° |
| O22 | C21 | C05 | 121.7° | 123.8° |
| O22 | B02 | O01 | 114.4° | 121.7° |
| O22 | B02 | C03 | 115.0° | 116.5° |
| C08 | C07 | C06 | 119.8° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| O01 | B02 | C03 | 123.5° | 121.8° |
| B02 | O01 | H011 | 109.5° | 114.1° |
| C21 | C05 | C06 | 120.6° | 119.7° |
| C21 | C05 | C04 | 121.4° | 123.4° |
| B02 | C03 | C04 | 115.7° | 106.9° |
| B02 | C03 | H032 | 107.9° | 110.0° |
| B02 | C03 | H031 | 107.9° | 110.0° |
| C07 | C06 | C05 | 120.1° | 121.2° |
| C07 | C06 | H061 | 120.0° | 119.4° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C06 | C05 | C04 | 118.0° | 117.0° |
| C05 | C06 | H061 | 120.0° | 119.3° |
| C05 | C04 | C03 | 112.5° | 110.4° |
| C05 | C04 | H042 | 108.7° | 109.3° |
| C05 | C04 | H041 | 108.7° | 109.2° |
| C04 | C03 | H032 | 107.9° | 110.0° |
| C04 | C03 | H031 | 107.9° | 109.9° |
| C03 | C04 | H042 | 108.7° | 109.3° |
| C03 | C04 | H041 | 108.7° | 109.3° |
| H162 | C16 | H161 | 109.5° | 112.9° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 113.0° |
| H032 | C03 | H031 | 109.5° | 110.1° |
| H042 | C04 | H041 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C14 | C13 | H141 | 119.8° | 120.1° |
| F15 | C14 | C13 | H142 | 119.8° | 119.9° |
| F15 | C14 | C13 | N12 | 68.0° | 180.0° |
| F15 | C14 | H141 | H142 | 120.7° | 119.9° |
| F15 | C14 | C13 | H131 | 172.4° | 60.1° |
| F15 | C14 | C13 | H132 | 51.5° | 59.9° |
| O19 | C18 | O20 | C17 | 178.4° | 179.7° |
| O19 | C18 | C17 | C08 | 92.9° | 90.0° |
| O19 | C18 | C17 | C21 | 86.4° | 90.0° |
| O19 | C18 | O20 | H2 | 0.0° | 0.3° |
| O20 | C18 | C17 | C08 | 88.5° | 90.2° |
| O20 | C18 | C17 | C21 | 92.1° | 89.7° |
| C14 | C13 | N12 | H131 | 119.6° | 120.0° |
| C14 | C13 | N12 | H132 | 119.5° | 120.1° |
| C14 | C13 | N12 | C11 | 92.1° | 170.0° |
| C14 | C13 | N12 | C16 | 167.8° | 90.7° |
| C13 | C14 | H141 | H142 | 120.7° | 120.0° |
| C14 | C13 | H131 | H132 | 121.4° | 120.0° |
| C18 | C17 | C08 | O09 | 0.6° | 0.1° |
| C18 | C17 | C08 | C21 | 179.3° | 180.0° |
| C18 | C17 | C21 | O22 | 1.9° | 1.5° |
| C18 | C17 | C08 | C07 | 179.3° | 180.0° |
| C18 | C17 | C21 | C05 | 178.8° | 179.5° |
| C17 | C18 | O20 | H2 | 178.4° | 180.0° |
| C13 | N12 | C11 | C16 | 116.5° | 113.0° |
| C13 | N12 | C11 | C10 | 135.0° | 137.6° |
| C13 | N12 | C16 | C10 | 133.2° | 137.6° |
| C13 | N12 | C16 | H162 | 110.6° | 23.2° |
| C13 | N12 | C16 | H161 | 17.1° | 108.0° |
| N12 | C13 | C14 | H141 | 51.8° | 59.9° |
| N12 | C13 | C14 | H142 | 172.2° | 60.1° |
| N12 | C13 | H131 | H132 | 121.3° | 120.0° |
| C13 | N12 | C11 | H111 | 18.9° | 108.1° |
| C13 | N12 | C11 | H112 | 109.0° | 23.3° |
| N12 | C11 | C10 | H111 | 116.0° | 114.4° |
| N12 | C11 | C10 | H112 | 116.1° | 114.3° |
| N12 | C11 | C10 | O09 | 135.5° | 138.1° |
| N12 | C11 | C10 | C16 | 18.5° | 23.7° |
| C11 | N12 | C16 | H162 | 134.7° | 89.7° |
| C11 | N12 | C16 | H161 | 97.6° | 139.1° |
| N12 | C11 | C10 | H101 | 96.5° | 90.7° |
| C11 | N12 | C13 | H131 | 148.3° | 70.0° |
| C11 | N12 | C13 | H132 | 27.4° | 50.0° |
| N12 | C11 | H111 | H112 | 130.5° | 131.7° |
| C11 | C10 | O09 | C16 | 98.4° | 96.8° |
| C11 | C10 | O09 | H101 | 127.1° | 131.6° |
| C11 | C10 | O09 | C08 | 176.9° | 105.3° |
| C11 | C10 | C16 | H101 | 114.9° | 114.4° |
| C11 | C10 | C16 | H162 | 134.7° | 90.6° |
| C11 | C10 | C16 | H161 | 97.5° | 138.2° |
| C10 | C11 | H111 | H112 | 130.5° | 131.7° |
| O09 | C10 | C16 | N12 | 128.6° | 138.2° |
| O09 | C10 | C16 | H101 | 135.1° | 131.1° |
| C10 | O09 | C08 | C17 | 175.1° | 174.0° |
| C10 | O09 | C08 | C07 | 5.0° | 6.1° |
| O09 | C10 | C16 | H162 | 115.3° | 23.9° |
| O09 | C10 | C16 | H161 | 12.5° | 107.3° |
| O09 | C10 | C11 | H111 | 19.5° | 107.5° |
| O09 | C10 | C11 | H112 | 108.4° | 23.8° |
| C08 | O09 | C10 | C16 | 78.5° | 157.9° |
| O09 | C08 | C17 | C07 | 179.9° | 179.9° |
| O09 | C08 | C17 | C21 | 179.9° | 179.9° |
| O09 | C08 | C07 | C06 | 179.3° | 179.7° |
| C08 | O09 | C10 | H101 | 55.9° | 26.3° |
| O09 | C08 | C07 | H071 | 0.7° | 0.5° |
| N12 | C16 | C10 | H162 | 116.1° | 114.3° |
| N12 | C16 | C10 | H161 | 116.1° | 114.4° |
| N12 | C16 | H162 | H161 | 130.3° | 131.7° |
| N12 | C16 | C10 | H101 | 96.3° | 90.6° |
| C16 | N12 | C13 | H131 | 48.2° | 29.3° |
| C16 | N12 | C13 | H132 | 72.7° | 149.3° |
| C16 | N12 | C11 | H111 | 97.5° | 139.0° |
| C16 | N12 | C11 | H112 | 134.5° | 89.7° |
| C10 | C16 | H162 | H161 | 130.3° | 131.7° |
| C16 | C10 | C11 | H111 | 97.5° | 138.1° |
| C16 | C10 | C11 | H112 | 134.5° | 90.6° |
| C08 | C17 | C21 | O22 | 178.7° | 178.5° |
| C08 | C17 | C21 | C05 | 0.5° | 0.6° |
| C17 | C08 | C07 | C06 | 0.8° | 0.2° |
| C17 | C08 | C07 | H071 | 179.2° | 179.6° |
| C17 | C21 | O22 | C05 | 179.2° | 179.0° |
| C17 | C21 | O22 | B02 | 154.8° | 169.1° |
| C21 | C17 | C08 | C07 | 0.0° | 0.1° |
| C17 | C21 | C05 | C06 | 1.8° | 0.8° |
| C17 | C21 | C05 | C04 | 179.6° | 178.3° |
| C21 | O22 | B02 | O01 | 103.1° | 139.7° |
| C21 | O22 | B02 | C03 | 48.5° | 40.3° |
| O22 | C21 | C05 | C06 | 177.4° | 178.1° |
| O22 | C21 | C05 | C04 | 0.4° | 2.7° |
| O22 | B02 | O01 | C03 | 148.9° | 179.9° |
| B02 | O22 | C21 | C05 | 26.0° | 11.9° |
| O22 | B02 | C03 | C04 | 48.0° | 57.0° |
| O22 | B02 | O01 | H011 | 0.0° | 0.1° |
| O22 | B02 | C03 | H032 | 72.9° | 62.4° |
| O22 | B02 | C03 | H031 | 168.9° | 176.3° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 2.1° | 0.1° |
| C08 | C07 | C06 | H061 | 177.9° | 179.9° |
| O01 | B02 | C03 | C04 | 100.7° | 122.9° |
| O01 | B02 | C03 | H032 | 138.4° | 117.7° |
| O01 | B02 | C03 | H031 | 20.2° | 3.6° |
| C21 | C05 | C06 | C07 | 2.6° | 0.6° |
| C21 | C05 | C06 | C04 | 177.9° | 179.2° |
| C21 | C05 | C04 | C03 | 0.2° | 21.3° |
| C21 | C05 | C04 | H042 | 120.7° | 141.5° |
| C21 | C05 | C04 | H041 | 120.2° | 98.9° |
| C21 | C05 | C06 | H061 | 177.4° | 179.4° |
| B02 | C03 | C04 | C05 | 21.5° | 43.5° |
| B02 | C03 | C04 | H032 | 120.9° | 119.4° |
| B02 | C03 | C04 | H031 | 120.9° | 119.3° |
| C03 | B02 | O01 | H011 | 148.9° | 180.0° |
| B02 | C03 | H032 | H031 | 117.1° | 121.3° |
| B02 | C03 | C04 | H042 | 99.0° | 163.7° |
| B02 | C03 | C04 | H041 | 141.9° | 76.6° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.5° | 178.6° |
| C06 | C05 | C04 | C03 | 178.1° | 159.6° |
| C06 | C05 | C04 | H042 | 61.4° | 39.3° |
| C06 | C05 | C04 | H041 | 57.7° | 80.2° |
| C05 | C06 | C07 | H071 | 177.9° | 179.9° |
| C05 | C04 | C03 | H042 | 120.5° | 120.2° |
| C05 | C04 | C03 | H041 | 120.4° | 120.1° |
| C05 | C04 | C03 | H032 | 99.4° | 75.9° |
| C05 | C04 | C03 | H031 | 142.4° | 162.8° |
| C05 | C04 | H042 | H041 | 118.6° | 119.5° |
| C04 | C05 | C06 | H061 | 0.5° | 1.4° |
| C04 | C03 | H032 | H031 | 117.2° | 121.3° |
| C03 | C04 | H042 | H041 | 118.6° | 119.7° |
| H162 | C16 | C10 | H101 | 19.8° | 155.0° |
| H161 | C16 | C10 | H101 | 147.6° | 23.8° |
| H101 | C10 | C11 | H111 | 147.5° | 23.7° |
| H101 | C10 | C11 | H112 | 19.6° | 155.0° |
| H141 | C14 | C13 | H131 | 67.8° | 60.0° |
| H141 | C14 | C13 | H132 | 171.3° | 180.0° |
| H142 | C14 | C13 | H131 | 52.7° | 180.0° |
| H142 | C14 | C13 | H132 | 68.3° | 60.0° |
| H032 | C03 | C04 | H042 | 140.1° | 44.3° |
| H032 | C03 | C04 | H041 | 21.0° | 164.0° |
| H031 | C03 | C04 | H042 | 21.9° | 77.0° |
| H031 | C03 | C04 | H041 | 97.2° | 42.7° |
| H061 | C06 | C07 | H071 | 2.1° | 0.1° |
