5UI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.24Å | |
| O22 | C21 | sing | 1.35Å | 1.27Å | |
| C21 | C20 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| F26 | C25 | sing | 1.40Å | 1.34Å | |
| C19 | N18 | doub | 1.30Å | 1.32Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | N17 | sing | 1.35Å | 1.37Å | Aromatic |
| F28 | C25 | sing | 1.40Å | 1.33Å | |
| C25 | F27 | sing | 1.40Å | 1.34Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N18 | N17 | sing | 1.40Å | 1.37Å | Aromatic |
| N17 | C15 | sing | 1.40Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O4 | sing | 1.43Å | 1.45Å | |
| O4 | C5 | sing | 1.36Å | 1.38Å | |
| C15 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å | |
| C7 | H37 | sing | 1.08Å | 1.08Å | |
| C8 | H38 | sing | 1.08Å | 1.08Å | |
| C10 | H39 | sing | 1.08Å | 1.08Å | |
| C12 | H40 | sing | 1.08Å | 1.08Å | |
| C13 | H41 | sing | 1.08Å | 1.08Å | |
| C14 | H42 | sing | 1.08Å | 1.08Å | |
| C19 | H43 | sing | 1.08Å | 1.08Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | O22 | 124.5° | 120.0° |
| O23 | C21 | C20 | 118.8° | 120.0° |
| O22 | C21 | C20 | 116.7° | 120.0° |
| C21 | O22 | H1 | 109.5° | 117.0° |
| C21 | C20 | C19 | 124.0° | 126.4° |
| C21 | C20 | C24 | 131.0° | 126.4° |
| C19 | C20 | C24 | 105.0° | 107.2° |
| C20 | C19 | N18 | 112.0° | 108.1° |
| C20 | C19 | H43 | 124.0° | 125.9° |
| C20 | C24 | C25 | 129.8° | 126.3° |
| C20 | C24 | N17 | 106.5° | 107.4° |
| F26 | C25 | C24 | 111.6° | 109.5° |
| F26 | C25 | F28 | 106.8° | 109.5° |
| F26 | C25 | F27 | 105.5° | 109.5° |
| C19 | N18 | N17 | 105.1° | 108.9° |
| N18 | C19 | H43 | 124.0° | 126.0° |
| C25 | C24 | N17 | 123.6° | 126.3° |
| C24 | C25 | F28 | 113.4° | 109.5° |
| C24 | C25 | F27 | 112.0° | 109.4° |
| C24 | N17 | N18 | 111.4° | 108.5° |
| C24 | N17 | C15 | 132.1° | 125.8° |
| F28 | C25 | F27 | 107.0° | 109.5° |
| C3 | C2 | C1 | 113.3° | 109.5° |
| C3 | C2 | O4 | 107.9° | 109.5° |
| C3 | C2 | H32 | 109.3° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C2 | C3 | H34 | 109.5° | 109.4° |
| C2 | C3 | H35 | 109.4° | 109.5° |
| N18 | N17 | C15 | 116.6° | 125.7° |
| N17 | C15 | N16 | 112.5° | 119.6° |
| N17 | C15 | C14 | 123.4° | 119.7° |
| C1 | C2 | O4 | 106.5° | 109.5° |
| C2 | C1 | H31 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.4° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C1 | C2 | H32 | 109.4° | 109.5° |
| C2 | O4 | C5 | 120.4° | 117.0° |
| O4 | C2 | H32 | 110.4° | 109.5° |
| O4 | C5 | C10 | 122.2° | 120.0° |
| O4 | C5 | C6 | 118.2° | 120.0° |
| N16 | C15 | C14 | 124.2° | 120.7° |
| C15 | N16 | C11 | 118.0° | 121.6° |
| C15 | C14 | C13 | 118.0° | 119.3° |
| C15 | C14 | H42 | 121.0° | 120.3° |
| N16 | C11 | C9 | 115.4° | 119.7° |
| N16 | C11 | C12 | 121.6° | 120.6° |
| C5 | C10 | C9 | 120.8° | 119.8° |
| C10 | C5 | C6 | 119.7° | 120.0° |
| C5 | C10 | H39 | 119.6° | 120.1° |
| C10 | C9 | C11 | 120.6° | 120.1° |
| C10 | C9 | C8 | 118.4° | 119.8° |
| C9 | C10 | H39 | 119.6° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | H36 | 119.8° | 119.9° |
| C14 | C13 | C12 | 118.8° | 118.6° |
| C14 | C13 | H41 | 120.6° | 120.8° |
| C13 | C14 | H42 | 121.0° | 120.3° |
| C9 | C11 | C12 | 122.9° | 119.7° |
| C11 | C9 | C8 | 121.0° | 120.1° |
| C11 | C12 | C13 | 119.3° | 119.2° |
| C11 | C12 | H40 | 120.4° | 120.4° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H38 | 119.5° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.2° |
| C7 | C6 | H36 | 119.8° | 119.9° |
| C6 | C7 | H37 | 120.1° | 119.9° |
| C13 | C12 | H40 | 120.3° | 120.4° |
| C12 | C13 | H41 | 120.6° | 120.7° |
| C8 | C7 | H37 | 120.1° | 119.9° |
| C7 | C8 | H38 | 119.5° | 120.0° |
| H31 | C1 | H29 | 109.5° | 109.5° |
| H31 | C1 | H30 | 109.5° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
| H33 | C3 | H34 | 109.4° | 109.5° |
| H33 | C3 | H35 | 109.5° | 109.5° |
| H34 | C3 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | O22 | C20 | 179.8° | 180.0° |
| O23 | C21 | C20 | C19 | 34.1° | 179.9° |
| O23 | C21 | C20 | C24 | 146.0° | 0.1° |
| O23 | C21 | O22 | H1 | 0.0° | 0.0° |
| O22 | C21 | C20 | C19 | 145.7° | 0.0° |
| O22 | C21 | C20 | C24 | 34.2° | 180.0° |
| C21 | C20 | C19 | C24 | 179.9° | 180.0° |
| C21 | C20 | C19 | N18 | 180.0° | 180.0° |
| C21 | C20 | C24 | C25 | 0.2° | 0.0° |
| C21 | C20 | C24 | N17 | 180.0° | 180.0° |
| C21 | C20 | C19 | H43 | 0.1° | 0.1° |
| C20 | C21 | O22 | H1 | 179.8° | 180.0° |
| C20 | C19 | N18 | H43 | 180.0° | 179.9° |
| C19 | C20 | C24 | C25 | 179.9° | 180.0° |
| C19 | C20 | C24 | N17 | 0.1° | 0.0° |
| C20 | C19 | N18 | N17 | 0.0° | 0.0° |
| C20 | C24 | C25 | F26 | 24.2° | 150.0° |
| C24 | C20 | C19 | N18 | 0.0° | 0.0° |
| C20 | C24 | C25 | N17 | 179.8° | 180.0° |
| C20 | C24 | C25 | F28 | 96.4° | 30.0° |
| C20 | C24 | C25 | F27 | 142.3° | 90.0° |
| C20 | C24 | N17 | N18 | 0.1° | 0.0° |
| C20 | C24 | N17 | C15 | 179.7° | 180.0° |
| C24 | C20 | C19 | H43 | 180.0° | 179.9° |
| F26 | C25 | C24 | F28 | 120.7° | 120.0° |
| F26 | C25 | C24 | F27 | 118.1° | 120.0° |
| F26 | C25 | C24 | N17 | 155.6° | 30.0° |
| F26 | C25 | F28 | F27 | 112.6° | 120.0° |
| C19 | N18 | N17 | C24 | 0.1° | 0.0° |
| C19 | N18 | N17 | C15 | 179.7° | 179.9° |
| C24 | C25 | F28 | F27 | 124.1° | 120.0° |
| C25 | C24 | N17 | N18 | 179.9° | 180.0° |
| C25 | C24 | N17 | C15 | 0.5° | 0.0° |
| N17 | C24 | C25 | F28 | 83.8° | 150.0° |
| N17 | C24 | C25 | F27 | 37.5° | 90.0° |
| C24 | N17 | N18 | C15 | 179.7° | 180.0° |
| C24 | N17 | C15 | N16 | 53.3° | 25.0° |
| C24 | N17 | C15 | C14 | 127.0° | 155.5° |
| C3 | C2 | C1 | O4 | 118.5° | 120.0° |
| C3 | C2 | C1 | H32 | 122.2° | 120.0° |
| C3 | C2 | O4 | H32 | 119.4° | 120.0° |
| C3 | C2 | O4 | C5 | 161.5° | 84.7° |
| C3 | C2 | C1 | H31 | 180.0° | 60.0° |
| C3 | C2 | C1 | H29 | 60.0° | 60.0° |
| C3 | C2 | C1 | H30 | 60.0° | 180.0° |
| C2 | C3 | H33 | H34 | 120.0° | 120.0° |
| C2 | C3 | H33 | H35 | 120.0° | 120.0° |
| C2 | C3 | H34 | H35 | 120.0° | 119.9° |
| N18 | N17 | C15 | N16 | 126.3° | 155.1° |
| N18 | N17 | C15 | C14 | 53.4° | 24.5° |
| N17 | N18 | C19 | H43 | 180.0° | 179.9° |
| N17 | C15 | N16 | C14 | 179.8° | 179.6° |
| N17 | C15 | N16 | C11 | 179.8° | 180.0° |
| N17 | C15 | C14 | C13 | 179.8° | 179.7° |
| N17 | C15 | C14 | H42 | 0.2° | 0.2° |
| C1 | C2 | O4 | H32 | 118.6° | 120.0° |
| C1 | C2 | O4 | C5 | 76.6° | 155.3° |
| C2 | C1 | H31 | H29 | 120.0° | 119.9° |
| C2 | C1 | H31 | H30 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 180.0° | 60.0° |
| C1 | C2 | C3 | H34 | 60.0° | 180.0° |
| C1 | C2 | C3 | H35 | 60.0° | 60.0° |
| C2 | O4 | C5 | C10 | 1.2° | 174.9° |
| C2 | O4 | C5 | C6 | 178.7° | 5.4° |
| O4 | C2 | C1 | H31 | 61.5° | 60.0° |
| O4 | C2 | C1 | H29 | 58.5° | 180.0° |
| O4 | C2 | C1 | H30 | 178.5° | 60.0° |
| O4 | C2 | C3 | H33 | 62.3° | 60.0° |
| O4 | C2 | C3 | H34 | 177.6° | 60.0° |
| O4 | C2 | C3 | H35 | 57.7° | 180.0° |
| O4 | C5 | C10 | C6 | 180.0° | 179.7° |
| O4 | C5 | C10 | C9 | 179.9° | 179.7° |
| O4 | C5 | C6 | C7 | 180.0° | 179.7° |
| C5 | O4 | C2 | H32 | 42.1° | 35.3° |
| O4 | C5 | C6 | H36 | 0.0° | 0.3° |
| O4 | C5 | C10 | H39 | 0.0° | 0.3° |
| N16 | C15 | C14 | C13 | 0.1° | 0.2° |
| C15 | N16 | C11 | C9 | 180.0° | 179.8° |
| C15 | N16 | C11 | C12 | 0.0° | 0.5° |
| N16 | C15 | C14 | H42 | 179.9° | 179.7° |
| C14 | C15 | N16 | C11 | 0.1° | 0.4° |
| C15 | C14 | C13 | H42 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H41 | 180.0° | 180.0° |
| N16 | C11 | C9 | C10 | 41.6° | 0.2° |
| N16 | C11 | C9 | C12 | 179.9° | 179.7° |
| N16 | C11 | C9 | C8 | 138.3° | 179.8° |
| N16 | C11 | C12 | C13 | 0.0° | 0.2° |
| N16 | C11 | C12 | H40 | 180.0° | 179.7° |
| C5 | C10 | C9 | H39 | 180.0° | 180.0° |
| C5 | C10 | C9 | C11 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C5 | C6 | C7 | 0.0° | 0.0° |
| C10 | C5 | C6 | H36 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.0° | 0.0° |
| C10 | C9 | C11 | C8 | 179.9° | 180.0° |
| C10 | C9 | C11 | C12 | 138.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H38 | 179.9° | 180.0° |
| C5 | C6 | C7 | H36 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H37 | 180.0° | 180.0° |
| C6 | C5 | C10 | H39 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H41 | 180.0° | 180.0° |
| C14 | C13 | C12 | H40 | 180.0° | 180.0° |
| C9 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C9 | C8 | C7 | 180.0° | 180.0° |
| C11 | C9 | C8 | H38 | 0.0° | 0.0° |
| C11 | C9 | C10 | H39 | 0.0° | 0.0° |
| C9 | C11 | C12 | H40 | 0.1° | 0.0° |
| C12 | C11 | C9 | C8 | 41.6° | 0.0° |
| C11 | C12 | C13 | H40 | 180.0° | 180.0° |
| C11 | C12 | C13 | H41 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H38 | 180.0° | 180.0° |
| C9 | C8 | C7 | H37 | 180.0° | 180.0° |
| C8 | C9 | C10 | H39 | 180.0° | 180.0° |
| C6 | C7 | C8 | H37 | 180.0° | 180.0° |
| C6 | C7 | C8 | H38 | 180.0° | 180.0° |
| C12 | C13 | C14 | H42 | 180.0° | 179.9° |
| C8 | C7 | C6 | H36 | 180.0° | 180.0° |
| H31 | C1 | H29 | H30 | 120.0° | 120.0° |
| H31 | C1 | C2 | H32 | 57.8° | NaN° |
| H29 | C1 | C2 | H32 | 177.8° | 60.0° |
| H30 | C1 | C2 | H32 | 62.2° | 60.0° |
| H32 | C2 | C3 | H33 | 57.8° | 180.0° |
| H32 | C2 | C3 | H34 | 62.2° | 60.0° |
| H32 | C2 | C3 | H35 | 177.8° | 60.0° |
| H33 | C3 | H34 | H35 | 120.0° | 120.1° |
| H36 | C6 | C7 | H37 | 0.0° | 0.0° |
| H37 | C7 | C8 | H38 | 0.1° | 0.0° |
| H40 | C12 | C13 | H41 | 0.0° | 0.0° |
| H41 | C13 | C14 | H42 | 0.1° | 0.1° |
