3UL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C9 | sing | 1.40Å | 1.31Å | |
| F2 | C9 | sing | 1.40Å | 1.28Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | N2 | sing | 1.47Å | 1.50Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.19Å | |
| C6 | C12 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.36Å | |
| C12 | N2 | sing | 1.40Å | 1.38Å | |
| C | N1 | sing | 1.35Å | 1.34Å | |
| C | C1 | sing | 1.48Å | 1.50Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C5 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.30Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C9 | F2 | 108.5° | 109.5° |
| F | C9 | C8 | 113.2° | 109.5° |
| F | C9 | F1 | 106.9° | 109.5° |
| F2 | C9 | C8 | 111.8° | 109.5° |
| F2 | C9 | F1 | 105.6° | 109.5° |
| C8 | C9 | F1 | 110.4° | 109.5° |
| C9 | C8 | C10 | 121.3° | 119.9° |
| C9 | C8 | C7 | 118.3° | 119.9° |
| C14 | C13 | N2 | 113.2° | 109.5° |
| C13 | C14 | C15 | 110.5° | 109.3° |
| C13 | C14 | H14 | 109.2° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.5° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C14 | C13 | H17 | 108.5° | 109.4° |
| C13 | N2 | C12 | 113.1° | 111.0° |
| C13 | N2 | C17 | 126.1° | 111.2° |
| N2 | C13 | H16 | 108.6° | 109.5° |
| N2 | C13 | H17 | 108.5° | 109.4° |
| C10 | C8 | C7 | 120.4° | 120.2° |
| C8 | C10 | C11 | 119.9° | 120.2° |
| C8 | C10 | H6 | 120.0° | 119.9° |
| C8 | C7 | C6 | 122.4° | 120.0° |
| C8 | C7 | H5 | 118.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H6 | 120.1° | 119.9° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C14 | C15 | C16 | 111.7° | 109.1° |
| C14 | C15 | H12 | 108.9° | 109.5° |
| C14 | C15 | H13 | 108.9° | 109.6° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C7 | C6 | C12 | 117.2° | 119.8° |
| C7 | C6 | N1 | 127.5° | 120.1° |
| C6 | C7 | H5 | 118.8° | 120.0° |
| C11 | C12 | C6 | 119.8° | 119.8° |
| C11 | C12 | N2 | 120.0° | 120.1° |
| C12 | C11 | H7 | 119.9° | 120.0° |
| O | C | N1 | 122.8° | 120.0° |
| O | C | C1 | 116.9° | 120.0° |
| C12 | C6 | N1 | 115.3° | 120.1° |
| C6 | C12 | N2 | 120.2° | 120.1° |
| C6 | N1 | C | 129.0° | 120.0° |
| C6 | N1 | H18 | 115.5° | 120.0° |
| C12 | N2 | C17 | 120.0° | 111.0° |
| N1 | C | C1 | 120.0° | 120.0° |
| C | N1 | H18 | 115.5° | 120.0° |
| C | C1 | C5 | 121.0° | 120.9° |
| C | C1 | C2 | 122.8° | 120.9° |
| N2 | C17 | C16 | 113.4° | 109.5° |
| N2 | C17 | H8 | 108.5° | 109.5° |
| N2 | C17 | H9 | 108.5° | 109.5° |
| C1 | C5 | C4 | 118.2° | 119.0° |
| C5 | C1 | C2 | 116.1° | 118.2° |
| C1 | C5 | H4 | 120.9° | 120.5° |
| C5 | C4 | N | 124.3° | 120.9° |
| C5 | C4 | H3 | 117.9° | 119.5° |
| C4 | C5 | H4 | 120.9° | 120.5° |
| C15 | C16 | C17 | 113.0° | 109.3° |
| C15 | C16 | H10 | 108.6° | 109.5° |
| C15 | C16 | H11 | 108.6° | 109.5° |
| C16 | C15 | H12 | 108.9° | 109.5° |
| C16 | C15 | H13 | 108.9° | 109.5° |
| C1 | C2 | C3 | 123.7° | 119.0° |
| C1 | C2 | H1 | 118.2° | 120.5° |
| C4 | N | C3 | 118.5° | 122.1° |
| N | C4 | H3 | 117.9° | 119.6° |
| C2 | C3 | N | 119.2° | 120.9° |
| C3 | C2 | H1 | 118.2° | 120.5° |
| C2 | C3 | H2 | 120.4° | 119.6° |
| N | C3 | H2 | 120.4° | 119.5° |
| C16 | C17 | H8 | 108.5° | 109.5° |
| C16 | C17 | H9 | 108.5° | 109.5° |
| C17 | C16 | H10 | 108.6° | 109.5° |
| C17 | C16 | H11 | 108.6° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C9 | F2 | C8 | 125.6° | 120.0° |
| F | C9 | F2 | F1 | 114.3° | 120.0° |
| F | C9 | C8 | F1 | 119.8° | 120.0° |
| F | C9 | C8 | C10 | 146.1° | 120.0° |
| F | C9 | C8 | C7 | 35.8° | 59.3° |
| F2 | C9 | C8 | F1 | 117.3° | 120.0° |
| F2 | C9 | C8 | C10 | 23.1° | 120.0° |
| F2 | C9 | C8 | C7 | 158.7° | 60.8° |
| C9 | C8 | C10 | C7 | 178.1° | 179.3° |
| C9 | C8 | C10 | C11 | 177.5° | 180.0° |
| C9 | C8 | C7 | C6 | 177.8° | 179.7° |
| C9 | C8 | C7 | H5 | 2.2° | 0.3° |
| C9 | C8 | C10 | H6 | 2.5° | 0.8° |
| F1 | C9 | C8 | C10 | 94.1° | 0.0° |
| F1 | C9 | C8 | C7 | 84.0° | 179.2° |
| C14 | C13 | N2 | H16 | 120.5° | 120.1° |
| C14 | C13 | N2 | H17 | 120.5° | 119.9° |
| C13 | C14 | C15 | H14 | 120.2° | 120.0° |
| C13 | C14 | C15 | H15 | 120.2° | 119.9° |
| C14 | C13 | N2 | C12 | 168.5° | 174.1° |
| C14 | C13 | N2 | C17 | 21.2° | 61.8° |
| C13 | C14 | C15 | C16 | 60.4° | 57.7° |
| C13 | C14 | C15 | H12 | 59.9° | 177.6° |
| C13 | C14 | C15 | H13 | 179.2° | 62.3° |
| C13 | C14 | H14 | H15 | 119.5° | 120.1° |
| C14 | C13 | H16 | H17 | 118.3° | 120.0° |
| N2 | C13 | C14 | C15 | 40.4° | 59.2° |
| C13 | N2 | C12 | C11 | 100.7° | 64.2° |
| C13 | N2 | C12 | C6 | 77.8° | 115.8° |
| C13 | N2 | C12 | C17 | 170.9° | 124.2° |
| C13 | N2 | C17 | C16 | 17.7° | 61.8° |
| C13 | N2 | C17 | H8 | 138.3° | 178.2° |
| C13 | N2 | C17 | H9 | 102.9° | 58.3° |
| N2 | C13 | C14 | H14 | 160.6° | 60.8° |
| N2 | C13 | C14 | H15 | 79.7° | 179.2° |
| N2 | C13 | H16 | H17 | 118.3° | 119.9° |
| C8 | C10 | C11 | H6 | 180.0° | 179.3° |
| C10 | C8 | C7 | C6 | 0.4° | 0.5° |
| C8 | C10 | C11 | C12 | 1.2° | 0.4° |
| C10 | C8 | C7 | H5 | 179.6° | 179.6° |
| C8 | C10 | C11 | H7 | 178.8° | 180.0° |
| C7 | C8 | C10 | C11 | 0.6° | 0.7° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C12 | 0.8° | 0.0° |
| C8 | C7 | C6 | N1 | 178.6° | 179.7° |
| C7 | C8 | C10 | H6 | 179.4° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.6° |
| C10 | C11 | C12 | C6 | 1.6° | 0.0° |
| C10 | C11 | C12 | N2 | 176.9° | 180.0° |
| C14 | C15 | C16 | H12 | 120.3° | 119.9° |
| C14 | C15 | C16 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 57.8° | 57.7° |
| C14 | C15 | C16 | H10 | 178.3° | 62.3° |
| C14 | C15 | C16 | H11 | 62.7° | 177.6° |
| C14 | C15 | H12 | H13 | 119.0° | 120.2° |
| C15 | C14 | H14 | H15 | 119.5° | 120.1° |
| C15 | C14 | C13 | H16 | 161.0° | 60.8° |
| C15 | C14 | C13 | H17 | 80.1° | 179.2° |
| C7 | C6 | C12 | C11 | 1.4° | 0.3° |
| C7 | C6 | C12 | N1 | 179.5° | 179.7° |
| C7 | C6 | C12 | N2 | 177.1° | 179.8° |
| C7 | C6 | N1 | C | 2.0° | 34.7° |
| C7 | C6 | N1 | H18 | 178.0° | 145.3° |
| C11 | C12 | C6 | N2 | 178.5° | 180.0° |
| C11 | C12 | C6 | N1 | 178.1° | 180.0° |
| C11 | C12 | N2 | C17 | 70.2° | 60.0° |
| C12 | C11 | C10 | H6 | 178.8° | 179.7° |
| O | C | N1 | C6 | 4.2° | 4.4° |
| O | C | N1 | C1 | 173.9° | 180.0° |
| O | C | C1 | C5 | 2.2° | 179.8° |
| O | C | C1 | C2 | 173.2° | 0.0° |
| O | C | N1 | H18 | 175.8° | 175.5° |
| C12 | C6 | N1 | C | 178.6° | 145.6° |
| C6 | C12 | N2 | C17 | 111.3° | 120.0° |
| C12 | C6 | C7 | H5 | 179.2° | 180.0° |
| C6 | C12 | C11 | H7 | 178.3° | 179.6° |
| C12 | C6 | N1 | H18 | 1.4° | 34.4° |
| N1 | C6 | C12 | N2 | 3.4° | 0.0° |
| C6 | N1 | C | H18 | 180.0° | 180.0° |
| C6 | N1 | C | C1 | 178.1° | 175.5° |
| N1 | C6 | C7 | H5 | 1.4° | 0.3° |
| C12 | N2 | C17 | C16 | 172.6° | 174.2° |
| N2 | C12 | C11 | H7 | 3.2° | 0.4° |
| C12 | N2 | C17 | H8 | 52.1° | 54.1° |
| C12 | N2 | C17 | H9 | 66.8° | 65.8° |
| C12 | N2 | C13 | H16 | 48.0° | 65.8° |
| C12 | N2 | C13 | H17 | 70.9° | 54.2° |
| N1 | C | C1 | C5 | 176.5° | 0.3° |
| N1 | C | C1 | C2 | 1.0° | 179.9° |
| C | C1 | C5 | C2 | 175.7° | 179.8° |
| C | C1 | C5 | C4 | 176.7° | 179.7° |
| C | C1 | C2 | C3 | 175.6° | 179.7° |
| C | C1 | C2 | H1 | 4.4° | 0.2° |
| C | C1 | C5 | H4 | 3.3° | 0.2° |
| C1 | C | N1 | H18 | 2.0° | 4.5° |
| N2 | C17 | C16 | C15 | 34.5° | 59.2° |
| N2 | C17 | C16 | H8 | 120.6° | 120.1° |
| N2 | C17 | C16 | H9 | 120.6° | 120.0° |
| N2 | C17 | H8 | H9 | 118.2° | 120.0° |
| N2 | C17 | C16 | H10 | 155.1° | 60.8° |
| N2 | C17 | C16 | H11 | 85.9° | 179.2° |
| C17 | N2 | C13 | H16 | 141.7° | 58.3° |
| C17 | N2 | C13 | H17 | 99.4° | 178.3° |
| C1 | C5 | C4 | H4 | 180.0° | 180.0° |
| C1 | C5 | C4 | N | 0.6° | 0.0° |
| C5 | C1 | C2 | C3 | 0.1° | 0.1° |
| C5 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C5 | C4 | H3 | 179.4° | 180.0° |
| C4 | C5 | C1 | C2 | 1.0° | 0.0° |
| C5 | C4 | N | H3 | 180.0° | 179.9° |
| C5 | C4 | N | C3 | 0.8° | 0.0° |
| C15 | C16 | C17 | H10 | 120.5° | 120.0° |
| C15 | C16 | C17 | H11 | 120.5° | 120.0° |
| C15 | C16 | C17 | H8 | 155.1° | 179.3° |
| C15 | C16 | C17 | H9 | 86.0° | 60.8° |
| C15 | C16 | H10 | H11 | 118.4° | 120.1° |
| C16 | C15 | H12 | H13 | 119.0° | 120.1° |
| C16 | C15 | C14 | H14 | 179.4° | 62.3° |
| C16 | C15 | C14 | H15 | 59.7° | 177.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N | 1.6° | 0.1° |
| C1 | C2 | C3 | H2 | 178.4° | 179.9° |
| C2 | C1 | C5 | H4 | 179.0° | 180.0° |
| C4 | N | C3 | C2 | 1.9° | 0.1° |
| C4 | N | C3 | H2 | 178.1° | 180.0° |
| N | C4 | C5 | H4 | 179.3° | 180.0° |
| C2 | C3 | N | H2 | 180.0° | 180.0° |
| N | C3 | C2 | H1 | 178.5° | 180.0° |
| C3 | N | C4 | H3 | 179.2° | 180.0° |
| C16 | C17 | H8 | H9 | 118.2° | 120.0° |
| C17 | C16 | H10 | H11 | 118.4° | 120.1° |
| C17 | C16 | C15 | H12 | 62.5° | 177.6° |
| C17 | C16 | C15 | H13 | 178.1° | 62.3° |
| H1 | C2 | C3 | H2 | 1.5° | 0.0° |
| H3 | C4 | C5 | H4 | 0.7° | 0.0° |
| H6 | C10 | C11 | H7 | 1.3° | 0.7° |
| H8 | C17 | C16 | H10 | 84.3° | 59.3° |
| H8 | C17 | C16 | H11 | 34.6° | 60.8° |
| H9 | C17 | C16 | H10 | 34.5° | 179.2° |
| H9 | C17 | C16 | H11 | 153.5° | 59.1° |
| H10 | C16 | C15 | H12 | 58.0° | 57.6° |
| H10 | C16 | C15 | H13 | 61.3° | 177.7° |
| H11 | C16 | C15 | H12 | 177.0° | 62.5° |
| H11 | C16 | C15 | H13 | 57.6° | 57.6° |
| H12 | C15 | C14 | H14 | 60.3° | 57.6° |
| H12 | C15 | C14 | H15 | 179.9° | 62.4° |
| H13 | C15 | C14 | H14 | 59.1° | 177.8° |
| H13 | C15 | C14 | H15 | 60.6° | 57.7° |
| H14 | C14 | C13 | H16 | 78.9° | 179.2° |
| H14 | C14 | C13 | H17 | 40.0° | 59.2° |
| H15 | C14 | C13 | H16 | 40.8° | 59.1° |
| H15 | C14 | C13 | H17 | 159.7° | 60.9° |
