7UI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O20 | sing | 1.43Å | 1.42Å | |
| O20 | C17 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | doub | 1.39Å | 1.50Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.32Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.49Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.33Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.42Å | |
| C6 | N1 | sing | 1.34Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | |
| N1 | C2 | sing | 1.34Å | 1.35Å | |
| C10 | C5 | sing | 1.41Å | 1.37Å | |
| C10 | N9 | doub | 1.32Å | 1.34Å | |
| C5 | C4 | sing | 1.47Å | 1.44Å | |
| C2 | O11 | doub | 1.22Å | 1.33Å | |
| C2 | C3 | sing | 1.40Å | 1.35Å | |
| N9 | C8 | sing | 1.33Å | 1.35Å | |
| C4 | C3 | doub | 1.41Å | 1.41Å | |
| C4 | N7 | sing | 1.33Å | 1.33Å | |
| C3 | C22 | sing | 1.48Å | 1.50Å | |
| C8 | N7 | doub | 1.32Å | 1.32Å | |
| C8 | N12 | sing | 1.38Å | 1.41Å | |
| C22 | C23 | doub | 1.40Å | 1.51Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.30Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.33Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.45Å | |
| C27 | C26 | doub | 1.38Å | 1.47Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.48Å | Aromatic |
| F31 | C29 | sing | 1.40Å | 1.33Å | |
| C13 | C29 | sing | 1.53Å | 1.51Å | |
| C26 | C25 | sing | 1.38Å | 1.33Å | Aromatic |
| C29 | F32 | sing | 1.40Å | 1.34Å | |
| C29 | F30 | sing | 1.40Å | 1.33Å | |
| C25 | BR28 | sing | 1.89Å | 1.90Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O20 | C17 | 117.5° | 117.0° |
| O20 | C21 | H212 | 109.5° | 109.4° |
| O20 | C21 | H211 | 109.4° | 109.5° |
| O20 | C21 | H213 | 109.5° | 109.5° |
| O20 | C17 | C18 | 120.3° | 120.0° |
| O20 | C17 | C16 | 118.3° | 119.9° |
| C17 | C18 | C19 | 118.8° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.1° |
| C17 | C18 | H181 | 120.6° | 120.0° |
| C18 | C19 | C14 | 120.4° | 120.0° |
| C19 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | H191 | 119.8° | 120.0° |
| C17 | C16 | C15 | 118.0° | 120.0° |
| C17 | C16 | H161 | 121.0° | 120.0° |
| C19 | C14 | C15 | 121.1° | 119.9° |
| C19 | C14 | N1 | 119.0° | 120.1° |
| C14 | C19 | H191 | 119.8° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 121.0° | 120.0° |
| C15 | C14 | N1 | 119.2° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C14 | N1 | C6 | 116.1° | 118.6° |
| C14 | N1 | C2 | 125.1° | 118.6° |
| N1 | C6 | C5 | 120.8° | 120.1° |
| C6 | N1 | C2 | 118.7° | 122.8° |
| N1 | C6 | H61 | 119.6° | 119.9° |
| C6 | C5 | C10 | 122.2° | 123.2° |
| C6 | C5 | C4 | 119.2° | 119.0° |
| C5 | C6 | H61 | 119.6° | 120.0° |
| N1 | C2 | O11 | 115.8° | 119.2° |
| N1 | C2 | C3 | 122.8° | 121.6° |
| C5 | C10 | N9 | 119.5° | 118.1° |
| C10 | C5 | C4 | 118.5° | 117.7° |
| C5 | C10 | H101 | 120.2° | 120.9° |
| C10 | N9 | C8 | 118.3° | 122.4° |
| N9 | C10 | H101 | 120.3° | 120.9° |
| C5 | C4 | C3 | 116.8° | 118.1° |
| C5 | C4 | N7 | 120.5° | 118.4° |
| O11 | C2 | C3 | 121.4° | 119.2° |
| C2 | C3 | C4 | 121.6° | 118.3° |
| C2 | C3 | C22 | 121.6° | 120.9° |
| N9 | C8 | N7 | 126.2° | 123.5° |
| N9 | C8 | N12 | 115.2° | 118.3° |
| C3 | C4 | N7 | 122.7° | 123.5° |
| C4 | C3 | C22 | 116.8° | 120.8° |
| C4 | N7 | C8 | 116.8° | 119.9° |
| C3 | C22 | C23 | 118.2° | 120.1° |
| C3 | C22 | C27 | 123.0° | 120.1° |
| N7 | C8 | N12 | 118.6° | 118.3° |
| C8 | N12 | C13 | 120.3° | 120.0° |
| C8 | N12 | H121 | 119.8° | 119.9° |
| C23 | C22 | C27 | 118.7° | 119.7° |
| C22 | C23 | C24 | 121.0° | 119.9° |
| C22 | C23 | H231 | 119.5° | 120.1° |
| C22 | C27 | C26 | 121.7° | 119.8° |
| C22 | C27 | H271 | 119.2° | 120.1° |
| C23 | C24 | C25 | 118.0° | 120.1° |
| C23 | C24 | H241 | 121.0° | 119.9° |
| C24 | C23 | H231 | 119.5° | 120.1° |
| N12 | C13 | C29 | 107.7° | 109.5° |
| C13 | N12 | H121 | 119.8° | 120.1° |
| N12 | C13 | H131 | 109.9° | 109.5° |
| N12 | C13 | H132 | 109.9° | 109.5° |
| C27 | C26 | C25 | 118.8° | 120.1° |
| C27 | C26 | H261 | 120.6° | 119.9° |
| C26 | C27 | H271 | 119.2° | 120.1° |
| C24 | C25 | C26 | 121.8° | 120.3° |
| C24 | C25 | BR28 | 118.2° | 119.8° |
| C25 | C24 | H241 | 121.0° | 119.9° |
| F31 | C29 | C13 | 111.7° | 109.4° |
| F31 | C29 | F32 | 108.4° | 109.4° |
| F31 | C29 | F30 | 107.6° | 109.5° |
| C13 | C29 | F32 | 110.1° | 109.5° |
| C13 | C29 | F30 | 110.4° | 109.5° |
| C29 | C13 | H131 | 109.9° | 109.4° |
| C29 | C13 | H132 | 109.9° | 109.4° |
| C26 | C25 | BR28 | 120.0° | 119.8° |
| C25 | C26 | H261 | 120.6° | 120.0° |
| F32 | C29 | F30 | 108.6° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O20 | C17 | C18 | 2.1° | 0.0° |
| C21 | O20 | C17 | C16 | 179.8° | 180.0° |
| O20 | C21 | H212 | H211 | 120.0° | 120.0° |
| O20 | C21 | H212 | H213 | 120.0° | 120.0° |
| O20 | C21 | H211 | H213 | 120.0° | 120.0° |
| O20 | C17 | C18 | C16 | 177.7° | 180.0° |
| O20 | C17 | C18 | C19 | 178.0° | 179.8° |
| O20 | C17 | C16 | C15 | 177.6° | 179.9° |
| C17 | O20 | C21 | H212 | 180.0° | 60.0° |
| C17 | O20 | C21 | H211 | 60.0° | 60.0° |
| C17 | O20 | C21 | H213 | 60.0° | 180.0° |
| O20 | C17 | C16 | H161 | 2.4° | 0.0° |
| O20 | C17 | C18 | H181 | 2.0° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 1.1° | 0.2° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H161 | 179.8° | 179.9° |
| C17 | C18 | C19 | H191 | 178.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.2° |
| C18 | C19 | C14 | H191 | 180.0° | 179.8° |
| C18 | C19 | C14 | C15 | 3.1° | 0.1° |
| C18 | C19 | C14 | N1 | 172.9° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 2.2° | 0.2° |
| C17 | C16 | C15 | H151 | 177.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 3.6° | 0.3° |
| C19 | C14 | C15 | N1 | 169.7° | 179.9° |
| C19 | C14 | N1 | C6 | 56.3° | 90.2° |
| C19 | C14 | N1 | C2 | 128.0° | 90.1° |
| C19 | C14 | C15 | H151 | 176.4° | 180.0° |
| C14 | C19 | C18 | H181 | 178.9° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.8° |
| C16 | C15 | C14 | N1 | 173.3° | 179.8° |
| C15 | C14 | N1 | C6 | 113.6° | 89.9° |
| C15 | C14 | N1 | C2 | 62.1° | 89.8° |
| C14 | C15 | C16 | H161 | 177.9° | 179.7° |
| C15 | C14 | C19 | H191 | 176.9° | 179.7° |
| C14 | N1 | C6 | C2 | 176.0° | 179.8° |
| C14 | N1 | C6 | C5 | 177.1° | 179.7° |
| C14 | N1 | C2 | O11 | 3.2° | 0.3° |
| C14 | N1 | C2 | C3 | 176.3° | 179.8° |
| C14 | N1 | C6 | H61 | 2.9° | 0.2° |
| N1 | C14 | C15 | H151 | 6.7° | 0.0° |
| N1 | C14 | C19 | H191 | 7.1° | 0.2° |
| N1 | C6 | C5 | H61 | 180.0° | 180.0° |
| N1 | C6 | C5 | C10 | 178.5° | 180.0° |
| N1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C6 | N1 | C2 | O11 | 178.8° | 180.0° |
| C6 | N1 | C2 | C3 | 0.7° | 0.0° |
| C5 | C6 | N1 | C2 | 1.1° | 0.0° |
| C6 | C5 | C10 | C4 | 179.4° | 180.0° |
| C6 | C5 | C10 | N9 | 175.6° | 180.0° |
| C6 | C5 | C4 | C3 | 2.8° | 0.0° |
| C6 | C5 | C4 | N7 | 177.9° | 180.0° |
| C6 | C5 | C10 | H101 | 4.5° | 0.1° |
| N1 | C2 | O11 | C3 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 1.5° | 0.0° |
| N1 | C2 | C3 | C22 | 179.3° | 179.9° |
| C2 | N1 | C6 | H61 | 178.9° | 180.0° |
| C5 | C10 | N9 | H101 | 180.0° | 179.9° |
| C5 | C10 | N9 | C8 | 3.3° | 0.0° |
| C10 | C5 | C4 | C3 | 177.8° | 180.0° |
| C10 | C5 | C4 | N7 | 1.5° | 0.0° |
| C10 | C5 | C6 | H61 | 1.5° | 0.0° |
| N9 | C10 | C5 | C4 | 3.8° | 0.0° |
| C10 | N9 | C8 | N7 | 0.4° | 0.0° |
| C10 | N9 | C8 | N12 | 177.8° | 180.0° |
| C5 | C4 | C3 | C2 | 2.5° | 0.0° |
| C5 | C4 | C3 | N7 | 179.3° | 180.0° |
| C5 | C4 | C3 | C22 | 178.3° | 179.9° |
| C5 | C4 | N7 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | H61 | 177.8° | 180.0° |
| C4 | C5 | C10 | H101 | 176.2° | 179.9° |
| O11 | C2 | C3 | C4 | 178.0° | 180.0° |
| O11 | C2 | C3 | C22 | 1.2° | 0.1° |
| C2 | C3 | C4 | C22 | 179.2° | 179.9° |
| C2 | C3 | C4 | N7 | 178.3° | 180.0° |
| C2 | C3 | C22 | C23 | 97.2° | 64.9° |
| C2 | C3 | C22 | C27 | 84.1° | 114.7° |
| N9 | C8 | N7 | C4 | 1.9° | 0.0° |
| N9 | C8 | N7 | N12 | 177.3° | 180.0° |
| N9 | C8 | N12 | C13 | 169.9° | 0.0° |
| C8 | N9 | C10 | H101 | 176.6° | 179.9° |
| N9 | C8 | N12 | H121 | 10.1° | 179.9° |
| C3 | C4 | N7 | C8 | 179.5° | 180.0° |
| C4 | C3 | C22 | C23 | 83.6° | 115.0° |
| C4 | C3 | C22 | C27 | 95.2° | 65.3° |
| N7 | C4 | C3 | C22 | 1.0° | 0.1° |
| C4 | N7 | C8 | N12 | 175.4° | 180.0° |
| C3 | C22 | C23 | C27 | 178.8° | 179.7° |
| C3 | C22 | C23 | C24 | 178.1° | 179.7° |
| C3 | C22 | C27 | C26 | 179.4° | 179.7° |
| C3 | C22 | C23 | H231 | 1.9° | 0.4° |
| C3 | C22 | C27 | H271 | 0.6° | 0.3° |
| N7 | C8 | N12 | C13 | 7.7° | 180.0° |
| N7 | C8 | N12 | H121 | 172.3° | 0.0° |
| C8 | N12 | C13 | H121 | 180.0° | 180.0° |
| C8 | N12 | C13 | C29 | 107.8° | 180.0° |
| C8 | N12 | C13 | H131 | 12.0° | 60.0° |
| C8 | N12 | C13 | H132 | 132.5° | 60.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C23 | C22 | C27 | C26 | 0.7° | 0.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C22 | C27 | H271 | 179.3° | 180.0° |
| C27 | C22 | C23 | C24 | 0.7° | 0.0° |
| C22 | C27 | C26 | H271 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 2.2° | 0.0° |
| C22 | C27 | C26 | H261 | 177.8° | 180.0° |
| C27 | C22 | C23 | H231 | 179.3° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.0° | 0.0° |
| C23 | C24 | C25 | BR28 | 179.8° | 180.0° |
| N12 | C13 | C29 | F31 | 57.7° | 60.0° |
| N12 | C13 | C29 | H131 | 119.7° | 120.0° |
| N12 | C13 | C29 | H132 | 119.7° | 120.0° |
| N12 | C13 | C29 | F32 | 62.8° | 60.0° |
| N12 | C13 | C29 | F30 | 177.3° | 180.0° |
| N12 | C13 | H131 | H132 | 120.8° | 120.0° |
| C27 | C26 | C25 | C24 | 2.3° | 0.0° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | BR28 | 178.5° | 180.0° |
| C24 | C25 | C26 | BR28 | 179.1° | 180.0° |
| C24 | C25 | C26 | H261 | 177.7° | 180.0° |
| C25 | C24 | C23 | H231 | 179.5° | 179.9° |
| F31 | C29 | C13 | F32 | 120.5° | 119.9° |
| F31 | C29 | C13 | F30 | 119.6° | 120.1° |
| F31 | C29 | F32 | F30 | 116.6° | 120.0° |
| F31 | C29 | C13 | H131 | 62.1° | 180.0° |
| F31 | C29 | C13 | H132 | 177.4° | 60.1° |
| C13 | C29 | F32 | F30 | 121.0° | 120.0° |
| C29 | C13 | N12 | H121 | 72.2° | 0.0° |
| C29 | C13 | H131 | H132 | 120.8° | 119.9° |
| C26 | C25 | C24 | H241 | 179.0° | 180.0° |
| C25 | C26 | C27 | H271 | 177.8° | 180.0° |
| F32 | C29 | C13 | H131 | 177.4° | 60.1° |
| F32 | C29 | C13 | H132 | 56.9° | 180.0° |
| F30 | C29 | C13 | H131 | 57.6° | 60.0° |
| F30 | C29 | C13 | H132 | 63.0° | 60.0° |
| BR28 | C25 | C24 | H241 | 0.2° | 0.1° |
| BR28 | C25 | C26 | H261 | 1.4° | 0.0° |
| H121 | N12 | C13 | H131 | 168.1° | 120.0° |
| H121 | N12 | C13 | H132 | 47.5° | 120.0° |
| H151 | C15 | C16 | H161 | 2.1° | 0.1° |
| H212 | C21 | H211 | H213 | 120.0° | 120.0° |
| H241 | C24 | C23 | H231 | 0.5° | 0.0° |
| H261 | C26 | C27 | H271 | 2.2° | 0.0° |
| H181 | C18 | C19 | H191 | 1.1° | 0.2° |
