A1D54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C12 | sing | 1.40Å | 1.37Å | |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| F14 | C12 | sing | 1.40Å | 1.36Å | |
| C12 | C09 | sing | 1.53Å | 1.56Å | |
| C12 | F13 | sing | 1.40Å | 1.36Å | |
| C06 | C07 | doub | 1.35Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.34Å | 1.34Å | Aromatic |
| C07 | N16 | sing | 1.37Å | 1.34Å | Aromatic |
| C09 | C11 | sing | 1.53Å | 1.56Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| N05 | C04 | doub | 1.31Å | 1.36Å | Aromatic |
| N16 | C04 | sing | 1.35Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.59Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.56Å | |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C17 | sing | 1.51Å | 1.56Å | |
| C02 | C28 | sing | 1.53Å | 1.56Å | |
| F30 | C28 | sing | 1.40Å | 1.36Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | F31 | sing | 1.40Å | 1.35Å | |
| C28 | F29 | sing | 1.40Å | 1.36Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N23 | sing | 1.40Å | 1.43Å | |
| C24 | N23 | sing | 1.35Å | 1.28Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.34Å | Aromatic |
| N23 | N27 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| N27 | C26 | doub | 1.31Å | 1.35Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C12 | F14 | 108.1° | 109.5° |
| F15 | C12 | C09 | 111.8° | 109.5° |
| F15 | C12 | F13 | 108.2° | 109.5° |
| C07 | C08 | C09 | 109.8° | 109.4° |
| C08 | C07 | C06 | 124.6° | 126.6° |
| C08 | C07 | N16 | 127.1° | 126.6° |
| C07 | C08 | H081 | 109.4° | 109.5° |
| C07 | C08 | H082 | 109.4° | 109.5° |
| C08 | C09 | C12 | 111.9° | 115.5° |
| C08 | C09 | C11 | 124.4° | 117.5° |
| C08 | C09 | C10 | 120.2° | 117.5° |
| C09 | C08 | H081 | 109.4° | 109.4° |
| C09 | C08 | H082 | 109.4° | 109.4° |
| F14 | C12 | C09 | 107.7° | 109.4° |
| F14 | C12 | F13 | 107.8° | 109.5° |
| C09 | C12 | F13 | 113.1° | 109.5° |
| C12 | C09 | C11 | 118.9° | 117.5° |
| C12 | C09 | C10 | 111.5° | 117.5° |
| C07 | C06 | N05 | 104.9° | 108.0° |
| C06 | C07 | N16 | 108.3° | 106.8° |
| C07 | C06 | H061 | 127.5° | 126.0° |
| C06 | N05 | C04 | 112.1° | 109.3° |
| N05 | C06 | H061 | 127.5° | 126.0° |
| C07 | N16 | C04 | 110.4° | 107.3° |
| C07 | N16 | H161 | 124.8° | 126.4° |
| C11 | C09 | C10 | 59.2° | 60.0° |
| C09 | C11 | C10 | 60.2° | 60.0° |
| C09 | C11 | H111 | 120.0° | 117.5° |
| C09 | C11 | H112 | 120.0° | 117.5° |
| C09 | C10 | C11 | 60.6° | 60.0° |
| C09 | C10 | H101 | 119.9° | 117.5° |
| C09 | C10 | H102 | 119.9° | 117.5° |
| N05 | C04 | N16 | 104.1° | 108.6° |
| N05 | C04 | C03 | 128.1° | 125.7° |
| N16 | C04 | C03 | 127.7° | 125.7° |
| C04 | N16 | H161 | 124.8° | 126.4° |
| C04 | C03 | C02 | 114.7° | 109.5° |
| C04 | C03 | H032 | 108.1° | 109.5° |
| C04 | C03 | H031 | 108.1° | 109.5° |
| C11 | C10 | H101 | 119.9° | 117.5° |
| C11 | C10 | H102 | 119.9° | 117.5° |
| C10 | C11 | H111 | 119.9° | 117.5° |
| C10 | C11 | H112 | 119.9° | 117.4° |
| C03 | C02 | O01 | 105.7° | 109.5° |
| C03 | C02 | C17 | 107.9° | 109.4° |
| C03 | C02 | C28 | 121.8° | 109.5° |
| C02 | C03 | H032 | 108.1° | 109.5° |
| C02 | C03 | H031 | 108.1° | 109.4° |
| O01 | C02 | C17 | 109.8° | 109.5° |
| O01 | C02 | C28 | 100.3° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C17 | C02 | C28 | 110.7° | 109.5° |
| C02 | C17 | C18 | 121.3° | 119.9° |
| C02 | C17 | C22 | 120.9° | 120.0° |
| C02 | C28 | F30 | 109.2° | 109.4° |
| C02 | C28 | F31 | 87.2° | 109.5° |
| C02 | C28 | F29 | 110.2° | 109.5° |
| F30 | C28 | F31 | 113.2° | 109.5° |
| F30 | C28 | F29 | 115.3° | 109.5° |
| C18 | C17 | C22 | 117.7° | 120.1° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C17 | C18 | H181 | 119.5° | 120.0° |
| C17 | C22 | C21 | 120.7° | 120.1° |
| C17 | C22 | H221 | 119.7° | 119.9° |
| F31 | C28 | F29 | 117.9° | 109.5° |
| C18 | C19 | C20 | 120.3° | 119.9° |
| C19 | C18 | H181 | 119.5° | 120.0° |
| C18 | C19 | H191 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.4° | 119.9° |
| C22 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | H221 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.9° | 119.9° |
| C19 | C20 | N23 | 120.1° | 120.1° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C21 | C20 | N23 | 119.9° | 120.0° |
| C20 | C21 | H211 | 119.8° | 120.1° |
| C20 | N23 | C24 | 115.5° | 126.0° |
| C20 | N23 | N27 | 132.0° | 126.1° |
| N23 | C24 | C25 | 106.1° | 107.7° |
| C24 | N23 | N27 | 112.5° | 107.9° |
| N23 | C24 | H241 | 127.0° | 126.2° |
| C24 | C25 | C26 | 110.6° | 107.9° |
| C25 | C24 | H241 | 126.9° | 126.2° |
| C24 | C25 | H251 | 124.7° | 126.0° |
| N23 | N27 | C26 | 106.5° | 108.2° |
| C25 | C26 | N27 | 104.3° | 108.2° |
| C25 | C26 | H261 | 127.9° | 125.8° |
| C26 | C25 | H251 | 124.7° | 126.0° |
| N27 | C26 | H261 | 127.9° | 125.9° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 115.5° |
| H111 | C11 | H112 | 109.5° | 115.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C12 | C09 | C08 | 45.9° | 34.4° |
| F15 | C12 | F14 | C09 | 120.9° | 120.0° |
| F15 | C12 | F14 | F13 | 116.8° | 120.0° |
| F15 | C12 | C09 | F13 | 122.5° | 120.1° |
| F15 | C12 | C09 | C11 | 110.6° | 179.9° |
| F15 | C12 | C09 | C10 | 176.2° | 111.2° |
| C07 | C08 | C09 | H081 | 120.0° | 120.0° |
| C07 | C08 | C09 | H082 | 120.1° | 120.0° |
| C07 | C08 | C09 | C12 | 177.7° | 34.4° |
| C08 | C07 | C06 | N16 | 179.5° | 179.8° |
| C08 | C07 | C06 | N05 | 176.1° | 179.9° |
| C07 | C08 | C09 | C11 | 27.4° | 179.9° |
| C07 | C08 | C09 | C10 | 43.9° | 111.2° |
| C08 | C07 | N16 | C04 | 177.5° | 179.8° |
| C08 | C07 | C06 | H061 | 3.9° | 0.3° |
| C07 | C08 | H081 | H082 | 119.9° | 120.1° |
| C08 | C07 | N16 | H161 | 2.5° | 0.3° |
| C08 | C09 | C12 | F14 | 72.6° | 154.4° |
| C08 | C09 | C12 | C11 | 156.5° | 145.7° |
| C08 | C09 | C12 | C10 | 137.9° | 145.6° |
| C08 | C09 | C12 | F13 | 168.4° | 85.6° |
| C09 | C08 | C07 | C06 | 93.2° | 85.0° |
| C09 | C08 | C07 | N16 | 86.2° | 94.7° |
| C08 | C09 | C11 | C10 | 107.6° | 107.5° |
| C09 | C08 | H081 | H082 | 119.8° | 119.9° |
| C08 | C09 | C10 | H101 | 4.8° | 0.1° |
| C08 | C09 | C10 | H102 | 136.0° | 144.9° |
| C08 | C09 | C11 | H111 | 142.9° | 145.0° |
| C08 | C09 | C11 | H112 | 1.9° | 0.0° |
| F14 | C12 | C09 | F13 | 119.0° | 120.0° |
| F14 | C12 | C09 | C11 | 130.9° | 59.9° |
| F14 | C12 | C09 | C10 | 65.2° | 8.8° |
| C12 | C09 | C11 | C10 | 99.1° | 107.5° |
| C12 | C09 | C08 | H081 | 57.6° | 85.6° |
| C12 | C09 | C08 | H082 | 62.3° | 154.4° |
| C12 | C09 | C10 | H101 | 138.7° | 145.0° |
| C12 | C09 | C10 | H102 | 2.0° | 0.0° |
| C12 | C09 | C11 | H111 | 10.4° | 0.0° |
| C12 | C09 | C11 | H112 | 151.4° | 145.1° |
| F13 | C12 | C09 | C11 | 11.9° | 60.1° |
| F13 | C12 | C09 | C10 | 53.8° | 128.8° |
| C07 | C06 | N05 | H061 | 180.0° | 179.7° |
| C07 | C06 | N05 | C04 | 3.8° | 0.0° |
| C06 | C07 | N16 | C04 | 1.9° | 0.4° |
| C06 | C07 | C08 | H081 | 146.8° | 155.1° |
| C06 | C07 | C08 | H082 | 26.9° | 34.9° |
| C06 | C07 | N16 | H161 | 178.1° | 180.0° |
| N05 | C06 | C07 | N16 | 3.4° | 0.3° |
| C06 | N05 | C04 | N16 | 2.6° | 0.2° |
| C06 | N05 | C04 | C03 | 176.5° | 179.9° |
| C07 | N16 | C04 | N05 | 0.3° | 0.4° |
| C07 | N16 | C04 | H161 | 180.0° | 179.5° |
| C07 | N16 | C04 | C03 | 178.8° | 179.9° |
| N16 | C07 | C06 | H061 | 176.6° | 180.0° |
| N16 | C07 | C08 | H081 | 33.9° | 25.2° |
| N16 | C07 | C08 | H082 | 153.8° | 145.3° |
| C09 | C11 | C10 | H111 | 109.6° | 107.4° |
| C09 | C11 | C10 | H112 | 109.5° | 107.4° |
| C11 | C09 | C08 | H081 | 147.4° | 60.1° |
| C11 | C09 | C08 | H082 | 92.7° | 59.9° |
| C11 | C09 | C10 | H101 | 109.6° | 107.4° |
| C11 | C09 | C10 | H102 | 109.6° | 107.5° |
| C09 | C11 | H111 | H112 | 144.7° | 145.7° |
| C10 | C09 | C08 | H081 | 76.1° | 128.8° |
| C10 | C09 | C08 | H082 | 164.0° | 8.8° |
| C09 | C10 | H101 | H102 | 144.4° | 145.7° |
| N05 | C04 | N16 | C03 | 179.2° | 179.7° |
| N05 | C04 | C03 | C02 | 39.3° | 56.6° |
| N05 | C04 | C03 | H032 | 81.5° | 176.6° |
| N05 | C04 | C03 | H031 | 160.0° | 63.4° |
| C04 | N05 | C06 | H061 | 176.2° | 179.7° |
| N05 | C04 | N16 | H161 | 179.6° | 180.0° |
| N16 | C04 | C03 | C02 | 141.8° | 123.1° |
| N16 | C04 | C03 | H032 | 97.5° | 3.0° |
| N16 | C04 | C03 | H031 | 21.0° | 116.9° |
| C04 | C03 | C02 | H032 | 120.8° | 120.0° |
| C04 | C03 | C02 | H031 | 120.8° | 120.0° |
| C04 | C03 | C02 | O01 | 64.1° | 59.8° |
| C04 | C03 | C02 | C17 | 53.4° | 60.2° |
| C04 | C03 | C02 | C28 | 177.2° | 179.8° |
| C04 | C03 | H032 | H031 | 117.6° | 120.0° |
| C03 | C04 | N16 | H161 | 1.2° | 0.3° |
| C11 | C10 | H101 | H102 | 144.4° | 145.7° |
| C10 | C11 | H111 | H112 | 144.6° | 145.7° |
| C03 | C02 | O01 | C17 | 116.1° | 119.9° |
| C03 | C02 | O01 | C28 | 127.4° | 120.0° |
| C03 | C02 | C17 | C28 | 135.4° | 120.0° |
| C03 | C02 | C28 | F30 | 55.2° | 179.9° |
| C03 | C02 | C17 | C18 | 124.3° | 150.0° |
| C03 | C02 | C17 | C22 | 53.9° | 30.0° |
| C03 | C02 | C28 | F31 | 168.7° | 60.1° |
| C03 | C02 | C28 | F29 | 72.5° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 60.0° |
| C02 | C03 | H032 | H031 | 117.6° | 120.0° |
| O01 | C02 | C17 | C28 | 109.8° | 120.1° |
| O01 | C02 | C28 | F30 | 60.7° | 60.1° |
| O01 | C02 | C17 | C18 | 9.5° | 30.0° |
| O01 | C02 | C17 | C22 | 168.7° | 149.9° |
| O01 | C02 | C28 | F31 | 52.9° | 59.9° |
| O01 | C02 | C28 | F29 | 171.6° | 180.0° |
| O01 | C02 | C03 | H032 | 56.7° | 179.8° |
| O01 | C02 | C03 | H031 | 175.2° | 60.2° |
| C17 | C02 | C28 | F30 | 176.6° | 60.0° |
| C02 | C17 | C18 | C22 | 178.3° | 180.0° |
| C17 | C02 | C28 | F31 | 63.0° | 180.0° |
| C17 | C02 | C28 | F29 | 55.7° | 60.0° |
| C02 | C17 | C18 | C19 | 179.8° | 180.0° |
| C02 | C17 | C22 | C21 | 179.1° | 179.5° |
| C02 | C17 | C18 | H181 | 0.3° | 0.3° |
| C17 | C02 | O01 | H011 | 63.9° | 59.9° |
| C17 | C02 | C03 | H032 | 174.1° | 59.9° |
| C17 | C02 | C03 | H031 | 67.4° | 179.8° |
| C02 | C17 | C22 | H221 | 0.9° | 0.0° |
| C02 | C28 | F30 | F31 | 95.3° | 120.0° |
| C02 | C28 | F30 | F29 | 124.8° | 120.0° |
| C28 | C02 | C17 | C18 | 100.3° | 90.0° |
| C28 | C02 | C17 | C22 | 81.5° | 90.0° |
| C02 | C28 | F31 | F29 | 111.4° | 120.0° |
| C28 | C02 | O01 | H011 | 52.7° | 180.0° |
| C28 | C02 | C03 | H032 | 56.4° | 60.1° |
| C28 | C02 | C03 | H031 | 62.1° | 59.8° |
| F30 | C28 | F31 | F29 | 138.8° | 120.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C18 | C17 | C22 | C21 | 0.8° | 0.6° |
| C17 | C18 | C19 | C20 | 0.8° | 0.3° |
| C17 | C18 | C19 | H191 | 179.2° | 179.7° |
| C18 | C17 | C22 | H221 | 179.2° | 180.0° |
| C22 | C17 | C18 | C19 | 1.5° | 0.0° |
| C17 | C22 | C21 | H221 | 180.0° | 179.5° |
| C17 | C22 | C21 | C20 | 0.6° | 0.8° |
| C22 | C17 | C18 | H181 | 178.5° | 179.7° |
| C17 | C22 | C21 | H211 | 179.4° | 179.6° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | N23 | 178.4° | 180.0° |
| C22 | C21 | C20 | C19 | 1.2° | 0.5° |
| C22 | C21 | C20 | H211 | 180.0° | 179.6° |
| C22 | C21 | C20 | N23 | 179.1° | 179.5° |
| C19 | C20 | C21 | N23 | 177.9° | 179.9° |
| C19 | C20 | N23 | C24 | 65.3° | 180.0° |
| C19 | C20 | N23 | N27 | 115.4° | 0.1° |
| C20 | C19 | C18 | H181 | 179.2° | 180.0° |
| C19 | C20 | C21 | H211 | 178.7° | 180.0° |
| C21 | C20 | N23 | C24 | 112.6° | 0.1° |
| C21 | C20 | N23 | N27 | 66.7° | 180.0° |
| C21 | C20 | C19 | H191 | 179.5° | 179.9° |
| C20 | C21 | C22 | H221 | 179.5° | 179.7° |
| C20 | N23 | C24 | N27 | 179.5° | 180.0° |
| C20 | N23 | C24 | C25 | 179.7° | 179.9° |
| C20 | N23 | N27 | C26 | 179.9° | 180.0° |
| N23 | C20 | C19 | H191 | 1.6° | 0.0° |
| N23 | C20 | C21 | H211 | 0.9° | 0.1° |
| C20 | N23 | C24 | H241 | 0.3° | 0.2° |
| N23 | C24 | C25 | H241 | 180.0° | 179.7° |
| N23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | N23 | N27 | C26 | 0.8° | 0.0° |
| N23 | C24 | C25 | H251 | 179.6° | 180.0° |
| C25 | C24 | N23 | N27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | N27 | 0.8° | 0.0° |
| C24 | C25 | C26 | H261 | 179.2° | 180.0° |
| N23 | N27 | C26 | C25 | 0.9° | 0.0° |
| N27 | N23 | C24 | H241 | 179.7° | 179.7° |
| N23 | N27 | C26 | H261 | 179.1° | 180.0° |
| C25 | C26 | N27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.7° | 179.7° |
| N27 | C26 | C25 | H251 | 179.2° | 180.0° |
| H181 | C18 | C19 | H191 | 0.8° | 0.0° |
| H211 | C21 | C22 | H221 | 0.6° | 0.2° |
| H241 | C24 | C25 | H251 | 0.4° | 0.3° |
| H261 | C26 | C25 | H251 | 0.8° | 0.1° |
| H101 | C10 | C11 | H111 | 140.8° | 145.0° |
| H101 | C10 | C11 | H112 | 0.1° | 0.1° |
| H102 | C10 | C11 | H111 | 0.1° | 0.1° |
| H102 | C10 | C11 | H112 | 140.8° | 145.1° |
