IAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.49Å | |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.30Å | Aromatic |
| C08 | N07 | doub | 1.30Å | 1.30Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.32Å | 1.34Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.34Å | Aromatic |
| N06 | C09 | sing | 1.40Å | 1.42Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| F27 | C24 | sing | 1.40Å | 1.35Å | |
| F26 | C24 | sing | 1.40Å | 1.35Å | |
| F25 | C24 | sing | 1.40Å | 1.35Å | |
| C24 | O23 | sing | 1.43Å | 1.39Å | |
| N14 | C13 | sing | 1.32Å | 1.30Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.41Å | |
| C16 | O15 | sing | 1.43Å | 1.38Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C22 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| O23 | C21 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 125.3° | 120.0° |
| O03 | C02 | C04 | 117.1° | 120.0° |
| O01 | C02 | C04 | 117.5° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 125.2° | 126.5° |
| C02 | C04 | C08 | 126.9° | 126.4° |
| C05 | C04 | C08 | 107.8° | 107.1° |
| C04 | C05 | N06 | 104.9° | 107.4° |
| C04 | C05 | H051 | 127.5° | 126.3° |
| C04 | C08 | N07 | 104.5° | 108.1° |
| C04 | C08 | H081 | 127.7° | 125.9° |
| C05 | N06 | N07 | 111.7° | 108.5° |
| C05 | N06 | C09 | 124.3° | 125.8° |
| N06 | C05 | H051 | 127.5° | 126.3° |
| C08 | N07 | N06 | 110.9° | 108.9° |
| N07 | C08 | H081 | 127.8° | 126.0° |
| C11 | N10 | C09 | 119.1° | 120.8° |
| N10 | C11 | C12 | 116.7° | 119.1° |
| N10 | C11 | H111 | 121.6° | 120.5° |
| N10 | C09 | N06 | 120.5° | 119.1° |
| N10 | C09 | N14 | 125.4° | 121.8° |
| N07 | N06 | C09 | 124.0° | 125.7° |
| N06 | C09 | N14 | 114.1° | 119.1° |
| C11 | C12 | C13 | 120.2° | 118.4° |
| C11 | C12 | O15 | 125.3° | 120.8° |
| C12 | C11 | H111 | 121.6° | 120.4° |
| C09 | N14 | C13 | 116.7° | 120.8° |
| F27 | C24 | F26 | 114.3° | 109.5° |
| F27 | C24 | F25 | 103.7° | 109.4° |
| F27 | C24 | O23 | 113.6° | 109.5° |
| F26 | C24 | F25 | 108.5° | 109.5° |
| F26 | C24 | O23 | 105.3° | 109.5° |
| F25 | C24 | O23 | 111.5° | 109.4° |
| C24 | O23 | C21 | 119.6° | 117.0° |
| N14 | C13 | C12 | 121.8° | 119.1° |
| N14 | C13 | H131 | 119.1° | 120.5° |
| C13 | C12 | O15 | 114.5° | 120.8° |
| C12 | C13 | H131 | 119.1° | 120.4° |
| C12 | O15 | C16 | 112.5° | 117.0° |
| O15 | C16 | C17 | 115.1° | 109.5° |
| O15 | C16 | H162 | 108.1° | 109.5° |
| O15 | C16 | H161 | 108.1° | 109.5° |
| C16 | C17 | C22 | 115.0° | 120.0° |
| C16 | C17 | C18 | 125.8° | 120.0° |
| C17 | C16 | H162 | 108.0° | 109.4° |
| C17 | C16 | H161 | 108.0° | 109.4° |
| C17 | C22 | C21 | 121.7° | 120.0° |
| C22 | C17 | C18 | 119.2° | 120.0° |
| C17 | C22 | H221 | 119.2° | 120.1° |
| C22 | C21 | O23 | 118.3° | 120.1° |
| C22 | C21 | C20 | 120.0° | 119.8° |
| C21 | C22 | H221 | 119.2° | 120.0° |
| O23 | C21 | C20 | 121.7° | 120.1° |
| C17 | C18 | C19 | 119.1° | 120.1° |
| C17 | C18 | H181 | 120.5° | 119.9° |
| C21 | C20 | C19 | 118.7° | 120.0° |
| C21 | C20 | H201 | 120.6° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.1° |
| C19 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | H191 | 119.3° | 120.0° |
| C19 | C20 | H201 | 120.6° | 120.0° |
| C20 | C19 | H191 | 119.3° | 119.9° |
| H162 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 176.6° | 180.0° |
| O03 | C02 | C04 | C05 | 18.8° | 0.0° |
| O03 | C02 | C04 | C08 | 165.3° | 179.7° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | C05 | 158.1° | 180.0° |
| O01 | C02 | C04 | C08 | 17.8° | 0.3° |
| C02 | C04 | C05 | C08 | 176.6° | 179.8° |
| C02 | C04 | C05 | N06 | 179.9° | 180.0° |
| C02 | C04 | C08 | N07 | 179.9° | 180.0° |
| C02 | C04 | C05 | H051 | 0.1° | 0.0° |
| C02 | C04 | C08 | H081 | 0.0° | 0.0° |
| C04 | C02 | O01 | H1 | 176.7° | 180.0° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C08 | N07 | 3.6° | 0.2° |
| C04 | C05 | N06 | N07 | 1.8° | 0.2° |
| C04 | C05 | N06 | C09 | 179.6° | 179.9° |
| C05 | C04 | C08 | H081 | 176.5° | 179.8° |
| C08 | C04 | C05 | N06 | 3.3° | 0.2° |
| C04 | C08 | N07 | H081 | 180.0° | 180.0° |
| C04 | C08 | N07 | N06 | 2.5° | 0.1° |
| C08 | C04 | C05 | H051 | 176.7° | 179.7° |
| C05 | N06 | N07 | C08 | 0.5° | 0.0° |
| C05 | N06 | C09 | N10 | 13.2° | 0.0° |
| C05 | N06 | N07 | C09 | 177.8° | 179.8° |
| C05 | N06 | C09 | N14 | 165.3° | 180.0° |
| C08 | N07 | N06 | C09 | 177.3° | 179.8° |
| C11 | N10 | C09 | N06 | 179.2° | 179.7° |
| N10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | N10 | C09 | N14 | 0.9° | 0.3° |
| N10 | C11 | C12 | C13 | 0.1° | 0.0° |
| N10 | C11 | C12 | O15 | 179.1° | 180.0° |
| N10 | C09 | N06 | N07 | 169.2° | 179.7° |
| N10 | C09 | N06 | N14 | 178.5° | 180.0° |
| C09 | N10 | C11 | C12 | 0.9° | 0.3° |
| N10 | C09 | N14 | C13 | 3.4° | 0.0° |
| C09 | N10 | C11 | H111 | 179.1° | 179.8° |
| N07 | N06 | C09 | N14 | 12.2° | 0.3° |
| N07 | N06 | C05 | H051 | 178.2° | 179.8° |
| N06 | N07 | C08 | H081 | 177.5° | 179.9° |
| N06 | C09 | N14 | C13 | 178.1° | 180.0° |
| C09 | N06 | C05 | H051 | 0.4° | 0.0° |
| C11 | C12 | C13 | N14 | 2.6° | 0.3° |
| C11 | C12 | C13 | O15 | 179.2° | 180.0° |
| C11 | C12 | O15 | C16 | 32.6° | 180.0° |
| C11 | C12 | C13 | H131 | 177.5° | 180.0° |
| C09 | N14 | C13 | C12 | 4.1° | 0.3° |
| C09 | N14 | C13 | H131 | 175.9° | 180.0° |
| F27 | C24 | F26 | F25 | 115.1° | 120.0° |
| F27 | C24 | F26 | O23 | 125.3° | 120.1° |
| F27 | C24 | F25 | O23 | 122.6° | 120.0° |
| F27 | C24 | O23 | C21 | 3.9° | 180.0° |
| F26 | C24 | F25 | O23 | 115.5° | 120.0° |
| F26 | C24 | O23 | C21 | 121.9° | 60.0° |
| F25 | C24 | O23 | C21 | 120.6° | 60.0° |
| C24 | O23 | C21 | C22 | 52.3° | 180.0° |
| C24 | O23 | C21 | C20 | 129.7° | 0.0° |
| N14 | C13 | C12 | H131 | 180.0° | 179.7° |
| N14 | C13 | C12 | O15 | 178.2° | 179.7° |
| C13 | C12 | O15 | C16 | 148.2° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | O15 | C16 | C17 | 177.3° | 180.0° |
| O15 | C12 | C13 | H131 | 1.8° | 0.0° |
| O15 | C12 | C11 | H111 | 0.9° | 0.0° |
| C12 | O15 | C16 | H162 | 61.9° | 60.0° |
| C12 | O15 | C16 | H161 | 56.4° | 60.0° |
| O15 | C16 | C17 | H162 | 120.8° | 120.0° |
| O15 | C16 | C17 | H161 | 120.8° | 120.0° |
| O15 | C16 | C17 | C22 | 158.5° | 90.2° |
| O15 | C16 | C17 | C18 | 21.3° | 90.0° |
| O15 | C16 | H162 | H161 | 117.5° | 120.0° |
| C16 | C17 | C22 | C18 | 179.8° | 179.8° |
| C16 | C17 | C22 | C21 | 179.4° | 179.7° |
| C16 | C17 | C18 | C19 | 179.7° | 179.8° |
| C16 | C17 | C22 | H221 | 0.6° | 0.2° |
| C17 | C16 | H162 | H161 | 117.4° | 120.0° |
| C16 | C17 | C18 | H181 | 0.3° | 0.3° |
| C17 | C22 | C21 | H221 | 180.0° | 179.9° |
| C17 | C22 | C21 | O23 | 179.2° | 180.0° |
| C17 | C22 | C21 | C20 | 1.2° | 0.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C22 | C17 | C16 | H162 | 37.7° | 29.8° |
| C22 | C17 | C16 | H161 | 80.7° | 149.8° |
| C22 | C17 | C18 | H181 | 179.9° | 179.9° |
| C22 | C21 | O23 | C20 | 178.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.4° | 0.0° |
| C22 | C21 | C20 | C19 | 1.6° | 0.0° |
| C22 | C21 | C20 | H201 | 178.4° | 179.9° |
| O23 | C21 | C20 | C19 | 179.5° | 180.0° |
| O23 | C21 | C20 | H201 | 0.5° | 0.0° |
| O23 | C21 | C22 | H221 | 0.9° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.6° | 0.1° |
| C18 | C17 | C22 | H221 | 179.6° | 180.0° |
| C18 | C17 | C16 | H162 | 142.2° | 150.0° |
| C18 | C17 | C16 | H161 | 99.5° | 30.0° |
| C17 | C18 | C19 | H191 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 1.3° | 0.1° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C20 | C21 | C22 | H221 | 178.9° | 179.9° |
| C21 | C20 | C19 | H191 | 178.7° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | H201 | 178.7° | 180.0° |
| C20 | C19 | C18 | H181 | 179.4° | 180.0° |
| H201 | C20 | C19 | H191 | 1.3° | 0.1° |
| H181 | C18 | C19 | H191 | 0.6° | 0.1° |
