1NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C3 | sing | 1.35Å | 1.33Å | |
| F29 | C27 | sing | 1.40Å | 1.37Å | |
| F19 | C27 | sing | 1.40Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| F30 | C27 | sing | 1.40Å | 1.37Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | F31 | sing | 1.35Å | 1.33Å | |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.39Å | |
| O20 | C14 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | F32 | sing | 1.35Å | 1.34Å | |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C12 | C17 | sing | 1.47Å | 1.49Å | |
| O18 | C17 | doub | 1.22Å | 1.24Å | |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.45Å | |
| C17 | N8 | sing | 1.35Å | 1.38Å | |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | N10 | sing | 1.47Å | 1.51Å | |
| N10 | C9 | sing | 1.34Å | 1.39Å | |
| N8 | C9 | doub | 1.30Å | 1.30Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C3 | C2 | 118.8° | 120.0° |
| F28 | C3 | C4 | 120.1° | 120.0° |
| F29 | C27 | F19 | 104.2° | 109.4° |
| F29 | C27 | F30 | 106.2° | 109.5° |
| F29 | C27 | C26 | 114.3° | 109.4° |
| F19 | C27 | F30 | 105.6° | 109.5° |
| F19 | C27 | C26 | 112.6° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C1 | 119.0° | 120.0° |
| C3 | C2 | H1 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | H2 | 120.5° | 120.0° |
| F30 | C27 | C26 | 113.2° | 109.5° |
| C27 | C26 | C25 | 121.3° | 120.0° |
| C27 | C26 | C21 | 120.4° | 120.0° |
| C2 | C1 | F31 | 117.2° | 120.0° |
| C2 | C1 | C6 | 122.4° | 120.0° |
| C1 | C2 | H1 | 120.5° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | F32 | 118.8° | 120.0° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C25 | C26 | C21 | 118.3° | 119.9° |
| C26 | C25 | C24 | 120.7° | 120.1° |
| C26 | C25 | H12 | 119.7° | 120.0° |
| C26 | C21 | O20 | 117.3° | 120.0° |
| C26 | C21 | C22 | 120.3° | 119.9° |
| F31 | C1 | C6 | 120.4° | 120.0° |
| C1 | C6 | C5 | 117.0° | 119.9° |
| C1 | C6 | C7 | 122.4° | 120.0° |
| C21 | O20 | C14 | 119.8° | 118.0° |
| O20 | C21 | C22 | 122.4° | 120.1° |
| O20 | C14 | C15 | 124.2° | 119.8° |
| O20 | C14 | C13 | 116.3° | 119.8° |
| C6 | C5 | F32 | 119.6° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C25 | C24 | C23 | 120.3° | 120.1° |
| C25 | C24 | H11 | 119.9° | 119.9° |
| C24 | C25 | H12 | 119.6° | 120.0° |
| C21 | C22 | C23 | 120.4° | 119.9° |
| C21 | C22 | H9 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.3° |
| C14 | C15 | C16 | 120.5° | 120.6° |
| C14 | C15 | H7 | 119.7° | 119.7° |
| C14 | C13 | C12 | 119.9° | 119.4° |
| C14 | C13 | H6 | 120.0° | 120.3° |
| C6 | C7 | N10 | 113.5° | 109.5° |
| C6 | C7 | H3 | 108.5° | 109.5° |
| C6 | C7 | H4 | 108.4° | 109.5° |
| C15 | C16 | C11 | 122.1° | 119.8° |
| C16 | C15 | H7 | 119.7° | 119.7° |
| C15 | C16 | H8 | 118.9° | 120.1° |
| C13 | C12 | C11 | 122.4° | 120.1° |
| C13 | C12 | C17 | 119.5° | 122.0° |
| C12 | C13 | H6 | 120.0° | 120.3° |
| C16 | C11 | C12 | 115.5° | 119.8° |
| C16 | C11 | N10 | 125.7° | 121.9° |
| C11 | C16 | H8 | 119.0° | 120.1° |
| C11 | C12 | C17 | 118.0° | 117.9° |
| C12 | C11 | N10 | 118.7° | 118.3° |
| C12 | C17 | O18 | 118.5° | 121.0° |
| C12 | C17 | N8 | 119.4° | 118.1° |
| O18 | C17 | N8 | 122.1° | 120.9° |
| C24 | C23 | C22 | 120.1° | 120.1° |
| C24 | C23 | H10 | 120.0° | 119.9° |
| C23 | C24 | H11 | 119.9° | 120.0° |
| C11 | N10 | C7 | 122.5° | 119.7° |
| C11 | N10 | C9 | 115.8° | 120.5° |
| C17 | N8 | C9 | 119.0° | 121.7° |
| C23 | C22 | H9 | 119.8° | 120.0° |
| C22 | C23 | H10 | 120.0° | 120.0° |
| C7 | N10 | C9 | 119.2° | 119.7° |
| N10 | C7 | H3 | 108.5° | 109.4° |
| N10 | C7 | H4 | 108.5° | 109.4° |
| N10 | C9 | N8 | 129.0° | 123.4° |
| N10 | C9 | H5 | 115.5° | 118.3° |
| N8 | C9 | H5 | 115.5° | 118.3° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C3 | C2 | C4 | 179.7° | 180.0° |
| F28 | C3 | C2 | C1 | 179.8° | 180.0° |
| F28 | C3 | C4 | C5 | 180.0° | 180.0° |
| F28 | C3 | C2 | H1 | 0.2° | 0.0° |
| F28 | C3 | C4 | H2 | 0.0° | 0.0° |
| F29 | C27 | F19 | F30 | 111.7° | 120.0° |
| F29 | C27 | F19 | C26 | 124.4° | 120.0° |
| F29 | C27 | F30 | C26 | 126.2° | 120.0° |
| F29 | C27 | C26 | C25 | 7.1° | 120.0° |
| F29 | C27 | C26 | C21 | 172.7° | 59.5° |
| F19 | C27 | F30 | C26 | 123.6° | 120.0° |
| F19 | C27 | C26 | C25 | 125.7° | 0.1° |
| F19 | C27 | C26 | C21 | 54.1° | 179.5° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | F31 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | F32 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| F30 | C27 | C26 | C25 | 114.6° | 120.0° |
| F30 | C27 | C26 | C21 | 65.5° | 60.5° |
| C27 | C26 | C25 | C21 | 179.9° | 179.5° |
| C27 | C26 | C21 | O20 | 0.0° | 0.2° |
| C27 | C26 | C25 | C24 | 179.9° | 180.0° |
| C27 | C26 | C21 | C22 | 179.9° | 180.0° |
| C27 | C26 | C25 | H12 | 0.1° | 0.2° |
| C2 | C1 | F31 | C6 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | C7 | 179.5° | 179.7° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | F32 | 179.9° | 179.8° |
| C4 | C5 | C6 | C7 | 179.3° | 179.7° |
| C25 | C26 | C21 | O20 | 179.9° | 179.7° |
| C26 | C25 | C24 | H12 | 180.0° | 179.7° |
| C25 | C26 | C21 | C22 | 0.0° | 0.5° |
| C26 | C25 | C24 | C23 | 0.0° | 0.3° |
| C26 | C25 | C24 | H11 | 180.0° | 179.8° |
| C26 | C21 | O20 | C22 | 179.9° | 179.7° |
| C26 | C21 | O20 | C14 | 114.5° | 174.8° |
| C21 | C26 | C25 | C24 | 0.0° | 0.5° |
| C26 | C21 | C22 | C23 | 0.0° | 0.2° |
| C26 | C21 | C22 | H9 | 180.0° | 179.7° |
| C21 | C26 | C25 | H12 | 180.0° | 179.7° |
| F31 | C1 | C6 | C5 | 179.9° | 179.7° |
| F31 | C1 | C6 | C7 | 0.7° | 0.0° |
| F31 | C1 | C2 | H1 | 0.2° | 0.0° |
| C1 | C6 | C5 | C7 | 179.5° | 179.8° |
| C1 | C6 | C5 | F32 | 179.8° | 179.7° |
| C1 | C6 | C7 | N10 | 68.8° | 84.4° |
| C6 | C1 | C2 | H1 | 179.6° | 179.7° |
| C1 | C6 | C7 | H3 | 170.6° | 155.7° |
| C1 | C6 | C7 | H4 | 51.8° | 35.6° |
| C21 | O20 | C14 | C15 | 46.2° | 104.6° |
| C21 | O20 | C14 | C13 | 133.6° | 75.3° |
| O20 | C21 | C22 | C23 | 179.9° | 180.0° |
| O20 | C21 | C22 | H9 | 0.1° | 0.0° |
| C14 | O20 | C21 | C22 | 65.6° | 4.9° |
| O20 | C14 | C15 | C13 | 179.9° | 179.9° |
| O20 | C14 | C15 | C16 | 179.8° | 180.0° |
| O20 | C14 | C13 | C12 | 179.9° | 180.0° |
| O20 | C14 | C13 | H6 | 0.1° | 0.0° |
| O20 | C14 | C15 | H7 | 0.1° | 0.1° |
| C5 | C6 | C7 | N10 | 110.6° | 95.4° |
| C6 | C5 | C4 | H2 | 180.0° | 179.8° |
| C5 | C6 | C7 | H3 | 10.0° | 24.6° |
| C5 | C6 | C7 | H4 | 128.8° | 144.6° |
| F32 | C5 | C6 | C7 | 0.8° | 0.0° |
| F32 | C5 | C4 | H2 | 0.1° | 0.0° |
| C25 | C24 | C23 | H11 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H10 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | H10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | C14 | C13 | H6 | 179.9° | 179.9° |
| C14 | C15 | C16 | H8 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | C17 | 179.9° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C6 | C7 | N10 | C11 | 66.3° | 96.5° |
| C6 | C7 | N10 | H3 | 120.6° | 120.0° |
| C6 | C7 | N10 | H4 | 120.6° | 120.1° |
| C6 | C7 | N10 | C9 | 94.8° | 83.5° |
| C6 | C7 | H3 | H4 | 118.1° | 120.1° |
| C15 | C16 | C11 | H8 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.0° | 0.1° |
| C15 | C16 | C11 | N10 | 179.8° | 179.9° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | C17 | 180.0° | 179.9° |
| C13 | C12 | C17 | O18 | 0.1° | 0.1° |
| C13 | C12 | C11 | N10 | 179.9° | 180.0° |
| C13 | C12 | C17 | N8 | 180.0° | 180.0° |
| C16 | C11 | C12 | N10 | 179.8° | 180.0° |
| C16 | C11 | C12 | C17 | 179.9° | 180.0° |
| C16 | C11 | N10 | C7 | 18.4° | 0.1° |
| C16 | C11 | N10 | C9 | 179.9° | 180.0° |
| C11 | C16 | C15 | H7 | 180.0° | 180.0° |
| C11 | C12 | C17 | O18 | 179.9° | 180.0° |
| C11 | C12 | C17 | N8 | 0.0° | 0.1° |
| C12 | C11 | N10 | C7 | 161.3° | 180.0° |
| C12 | C11 | N10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C11 | C16 | H8 | 180.0° | 180.0° |
| C12 | C17 | O18 | N8 | 179.9° | 179.9° |
| C17 | C12 | C11 | N10 | 0.1° | 0.0° |
| C12 | C17 | N8 | C9 | 0.2° | 0.0° |
| C17 | C12 | C13 | H6 | 0.1° | 0.0° |
| O18 | C17 | N8 | C9 | 179.9° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C24 | C23 | C22 | H9 | 179.9° | 180.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C11 | N10 | C7 | C9 | 161.1° | 180.0° |
| C11 | N10 | C9 | N8 | 0.5° | 0.0° |
| C11 | N10 | C7 | H3 | 54.3° | 23.5° |
| C11 | N10 | C7 | H4 | 173.1° | 143.5° |
| C11 | N10 | C9 | H5 | 179.5° | 180.0° |
| N10 | C11 | C16 | H8 | 0.3° | 0.0° |
| C17 | N8 | C9 | N10 | 0.5° | 0.0° |
| C17 | N8 | C9 | H5 | 179.6° | 179.9° |
| C22 | C23 | C24 | H11 | 179.9° | 179.9° |
| C7 | N10 | C9 | N8 | 161.8° | 180.0° |
| N10 | C7 | H3 | H4 | 118.2° | 119.9° |
| C7 | N10 | C9 | H5 | 18.2° | 0.0° |
| N10 | C9 | N8 | H5 | 180.0° | 180.0° |
| C9 | N10 | C7 | H3 | 144.6° | 156.5° |
| C9 | N10 | C7 | H4 | 25.8° | 36.6° |
| H7 | C15 | C16 | H8 | 0.1° | 0.1° |
| H9 | C22 | C23 | H10 | 0.1° | 0.0° |
| H10 | C23 | C24 | H11 | 0.1° | 0.1° |
| H11 | C24 | C25 | H12 | 0.0° | 0.1° |
