UWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C28 | sing | 1.40Å | 1.38Å | |
| F31 | C28 | sing | 1.40Å | 1.37Å | |
| C28 | F29 | sing | 1.40Å | 1.38Å | |
| C28 | C27 | sing | 1.51Å | 1.57Å | |
| C11 | O10 | sing | 1.45Å | 1.41Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| O10 | C09 | sing | 1.35Å | 1.40Å | |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.43Å | Aromatic |
| C09 | O12 | doub | 1.21Å | 1.19Å | |
| C09 | C08 | sing | 1.48Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C13 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.56Å | |
| C19 | C18 | sing | 1.50Å | 1.53Å | |
| O22 | C18 | doub | 1.22Å | 1.19Å | |
| N15 | C14 | sing | 1.39Å | 1.51Å | |
| N15 | C16 | sing | 1.36Å | 1.50Å | |
| C18 | C17 | sing | 1.41Å | 1.53Å | |
| C14 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.52Å | 1.55Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.53Å | |
| C17 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | N04 | sing | 1.45Å | 1.45Å | |
| C05 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | N04 | sing | 1.39Å | 1.46Å | |
| N04 | C02 | sing | 1.35Å | 1.50Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.08Å | 1.08Å | |
| N15 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C28 | F31 | 108.8° | 109.5° |
| F30 | C28 | F29 | 109.3° | 109.5° |
| F30 | C28 | C27 | 108.5° | 109.5° |
| F31 | C28 | F29 | 106.5° | 109.5° |
| F31 | C28 | C27 | 107.1° | 109.5° |
| F29 | C28 | C27 | 116.4° | 109.4° |
| C28 | C27 | C26 | 116.2° | 120.0° |
| C28 | C27 | C32 | 126.1° | 120.0° |
| C11 | O10 | C09 | 110.6° | 117.0° |
| O10 | C11 | H13 | 109.5° | 109.5° |
| O10 | C11 | H14 | 109.5° | 109.4° |
| O10 | C11 | H15 | 109.4° | 109.5° |
| C27 | C26 | C25 | 120.0° | 120.0° |
| C26 | C27 | C32 | 117.6° | 120.0° |
| C27 | C26 | H7 | 120.0° | 120.0° |
| C26 | C25 | C24 | 122.6° | 120.0° |
| C25 | C26 | H7 | 120.0° | 120.0° |
| C26 | C25 | H20 | 118.7° | 120.0° |
| C27 | C32 | C33 | 122.7° | 120.0° |
| C27 | C32 | H21 | 118.7° | 120.0° |
| O10 | C09 | O12 | 120.6° | 120.0° |
| O10 | C09 | C08 | 117.6° | 120.0° |
| C25 | C24 | C33 | 118.8° | 120.0° |
| C25 | C24 | C23 | 113.2° | 120.0° |
| C24 | C25 | H20 | 118.7° | 120.0° |
| C32 | C33 | C24 | 118.2° | 120.0° |
| C33 | C32 | H21 | 118.7° | 120.0° |
| C32 | C33 | H22 | 120.9° | 120.0° |
| O12 | C09 | C08 | 121.8° | 120.0° |
| C09 | C08 | C13 | 118.9° | 120.0° |
| C09 | C08 | C07 | 120.3° | 120.0° |
| C19 | C20 | C21 | 113.0° | 107.7° |
| C20 | C19 | C18 | 111.9° | 108.6° |
| C19 | C20 | H3 | 108.6° | 109.8° |
| C19 | C20 | H4 | 108.6° | 109.9° |
| C20 | C19 | H17 | 108.9° | 109.6° |
| C20 | C19 | H18 | 108.8° | 109.6° |
| C20 | C21 | C16 | 112.3° | 109.9° |
| C21 | C20 | H3 | 108.6° | 109.8° |
| C21 | C20 | H4 | 108.6° | 109.8° |
| C20 | C21 | H5 | 108.8° | 109.4° |
| C20 | C21 | H6 | 108.8° | 109.4° |
| C08 | C13 | C14 | 119.5° | 119.2° |
| C13 | C08 | C07 | 120.7° | 120.0° |
| C08 | C13 | H1 | 120.3° | 120.4° |
| C13 | C14 | N15 | 118.4° | 122.1° |
| C13 | C14 | C05 | 119.7° | 120.5° |
| C14 | C13 | H1 | 120.2° | 120.3° |
| C08 | C07 | C06 | 120.0° | 120.3° |
| C08 | C07 | H12 | 120.0° | 119.9° |
| C33 | C24 | C23 | 127.8° | 120.0° |
| C24 | C33 | H22 | 120.9° | 120.0° |
| C24 | C23 | C17 | 129.6° | 108.5° |
| C24 | C23 | N04 | 90.6° | 108.4° |
| C24 | C23 | H19 | 107.3° | 108.4° |
| C19 | C18 | O22 | 122.7° | 118.8° |
| C19 | C18 | C17 | 118.9° | 122.4° |
| C18 | C19 | H17 | 108.9° | 109.6° |
| C18 | C19 | H18 | 108.9° | 109.6° |
| O22 | C18 | C17 | 118.5° | 118.8° |
| C14 | N15 | C16 | 133.1° | 124.7° |
| N15 | C14 | C05 | 121.8° | 117.3° |
| C14 | N15 | H23 | 113.4° | 117.6° |
| N15 | C16 | C21 | 115.9° | 114.7° |
| N15 | C16 | C17 | 121.4° | 124.9° |
| C16 | N15 | H23 | 113.4° | 117.7° |
| C18 | C17 | C16 | 120.9° | 120.2° |
| C18 | C17 | C23 | 118.0° | 113.9° |
| C14 | C05 | C06 | 120.6° | 120.4° |
| C14 | C05 | N04 | 117.7° | 118.3° |
| C21 | C16 | C17 | 116.1° | 120.4° |
| C16 | C21 | H5 | 108.8° | 109.4° |
| C16 | C21 | H6 | 108.7° | 109.5° |
| C07 | C06 | C05 | 119.4° | 119.6° |
| C07 | C06 | H11 | 120.3° | 120.2° |
| C06 | C07 | H12 | 120.0° | 119.9° |
| C16 | C17 | C23 | 120.8° | 125.9° |
| C17 | C23 | N04 | 110.9° | 114.6° |
| C17 | C23 | H19 | 107.7° | 108.5° |
| C23 | N04 | C05 | 128.3° | 121.2° |
| C23 | N04 | C02 | 113.0° | 119.4° |
| N04 | C23 | H19 | 108.6° | 108.4° |
| C06 | C05 | N04 | 121.6° | 121.4° |
| C05 | C06 | H11 | 120.3° | 120.2° |
| C05 | N04 | C02 | 118.4° | 119.3° |
| N04 | C02 | O01 | 117.8° | 119.9° |
| N04 | C02 | C03 | 123.1° | 120.0° |
| O01 | C02 | C03 | 119.1° | 120.0° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.8° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.4° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C28 | F31 | F29 | 117.7° | 120.1° |
| F30 | C28 | F31 | C27 | 117.0° | 120.0° |
| F30 | C28 | F29 | C27 | 123.3° | 120.0° |
| F30 | C28 | C27 | C26 | 35.7° | 150.0° |
| F30 | C28 | C27 | C32 | 145.6° | 29.7° |
| F31 | C28 | F29 | C27 | 119.3° | 120.0° |
| F31 | C28 | C27 | C26 | 81.5° | 30.0° |
| F31 | C28 | C27 | C32 | 97.1° | 149.7° |
| F29 | C28 | C27 | C26 | 159.5° | 90.0° |
| F29 | C28 | C27 | C32 | 21.8° | 90.3° |
| C28 | C27 | C26 | C32 | 178.8° | 179.7° |
| C28 | C27 | C26 | C25 | 179.2° | 180.0° |
| C28 | C27 | C32 | C33 | 179.0° | 179.7° |
| C28 | C27 | C26 | H7 | 0.8° | 0.3° |
| C28 | C27 | C32 | H21 | 1.0° | 0.3° |
| C11 | O10 | C09 | O12 | 57.9° | 0.1° |
| C11 | O10 | C09 | C08 | 119.0° | 180.0° |
| O10 | C11 | H13 | H14 | 120.0° | 119.9° |
| O10 | C11 | H13 | H15 | 120.0° | 120.0° |
| O10 | C11 | H14 | H15 | 119.9° | 120.0° |
| C27 | C26 | C25 | H7 | 180.0° | 179.7° |
| C27 | C26 | C25 | C24 | 1.8° | 0.0° |
| C26 | C27 | C32 | C33 | 0.3° | 0.6° |
| C27 | C26 | C25 | H20 | 178.2° | 180.0° |
| C26 | C27 | C32 | H21 | 179.7° | 180.0° |
| C25 | C26 | C27 | C32 | 0.4° | 0.3° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | C33 | 3.1° | NaN° |
| C26 | C25 | C24 | C23 | 178.8° | 179.7° |
| C27 | C32 | C33 | H21 | 180.0° | 179.4° |
| C27 | C32 | C33 | C24 | 1.6° | 0.6° |
| C32 | C27 | C26 | H7 | 179.7° | 180.0° |
| C27 | C32 | C33 | H22 | 178.4° | 179.5° |
| O10 | C09 | O12 | C08 | 176.8° | 179.9° |
| O10 | C09 | C08 | C13 | 1.8° | 180.0° |
| O10 | C09 | C08 | C07 | 176.7° | 0.0° |
| C09 | O10 | C11 | H13 | 180.0° | 180.0° |
| C09 | O10 | C11 | H14 | 60.0° | 60.1° |
| C09 | O10 | C11 | H15 | 60.0° | 60.0° |
| C25 | C24 | C33 | C32 | 2.9° | 0.3° |
| C25 | C24 | C33 | C23 | 175.0° | 179.7° |
| C25 | C24 | C23 | C17 | 0.6° | 116.1° |
| C25 | C24 | C23 | N04 | 117.5° | 118.9° |
| C24 | C25 | C26 | H7 | 178.2° | 179.7° |
| C25 | C24 | C23 | H19 | 132.8° | 1.4° |
| C25 | C24 | C33 | H22 | 177.1° | 179.8° |
| C32 | C33 | C24 | H22 | 180.0° | 179.9° |
| C32 | C33 | C24 | C23 | 177.9° | 180.0° |
| O12 | C09 | C08 | C13 | 178.7° | 0.1° |
| O12 | C09 | C08 | C07 | 0.2° | 179.9° |
| C09 | C08 | C13 | C07 | 178.5° | 180.0° |
| C09 | C08 | C13 | C14 | 179.3° | 179.8° |
| C09 | C08 | C07 | C06 | 178.9° | 179.0° |
| C09 | C08 | C13 | H1 | 0.7° | 0.0° |
| C09 | C08 | C07 | H12 | 1.1° | 1.0° |
| C19 | C20 | C21 | H3 | 120.5° | 119.6° |
| C19 | C20 | C21 | H4 | 120.5° | 119.6° |
| C20 | C19 | C18 | H17 | 120.4° | 119.7° |
| C20 | C19 | C18 | H18 | 120.3° | 119.7° |
| C20 | C19 | C18 | O22 | 153.2° | 152.5° |
| C20 | C19 | C18 | C17 | 28.0° | 27.5° |
| C19 | C20 | C21 | C16 | 58.3° | 59.9° |
| C19 | C20 | H3 | H4 | 118.4° | 120.9° |
| C19 | C20 | C21 | H5 | 178.7° | 60.2° |
| C19 | C20 | C21 | H6 | 62.1° | 180.0° |
| C20 | C19 | H17 | H18 | 118.8° | 120.4° |
| C21 | C20 | C19 | C18 | 54.6° | 56.5° |
| C20 | C21 | C16 | N15 | 118.0° | 147.3° |
| C20 | C21 | C16 | H5 | 120.4° | 120.1° |
| C20 | C21 | C16 | H6 | 120.4° | 120.1° |
| C20 | C21 | C16 | C17 | 34.1° | 32.9° |
| C21 | C20 | H3 | H4 | 118.4° | 120.8° |
| C20 | C21 | H5 | H6 | 118.7° | 119.7° |
| C21 | C20 | C19 | H17 | 65.8° | 176.2° |
| C21 | C20 | C19 | H18 | 174.9° | 63.3° |
| C08 | C13 | C14 | H1 | 180.0° | 179.7° |
| C08 | C13 | C14 | N15 | 179.7° | 175.1° |
| C08 | C13 | C14 | C05 | 0.8° | 1.9° |
| C13 | C08 | C07 | C06 | 0.5° | 0.9° |
| C13 | C08 | C07 | H12 | 179.5° | 179.0° |
| C14 | C13 | C08 | C07 | 0.8° | 0.3° |
| C13 | C14 | N15 | C05 | 179.5° | 177.1° |
| C13 | C14 | N15 | C16 | 177.8° | 117.5° |
| C13 | C14 | C05 | C06 | 0.4° | 2.3° |
| C13 | C14 | C05 | N04 | 179.2° | 176.0° |
| C13 | C14 | N15 | H23 | 2.2° | 62.6° |
| C08 | C07 | C06 | H12 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.5° |
| C07 | C08 | C13 | H1 | 179.2° | 180.0° |
| C08 | C07 | C06 | H11 | 179.9° | 179.6° |
| C33 | C24 | C23 | C17 | 174.6° | 63.6° |
| C33 | C24 | C23 | N04 | 67.3° | 61.4° |
| C33 | C24 | C23 | H19 | 42.4° | 178.9° |
| C33 | C24 | C25 | H20 | 176.9° | 180.0° |
| C24 | C33 | C32 | H21 | 178.4° | 180.0° |
| C24 | C23 | C17 | C18 | 84.8° | 70.9° |
| C24 | C23 | C17 | C16 | 89.5° | 109.6° |
| C24 | C23 | C17 | N04 | 109.3° | 121.3° |
| C24 | C23 | C17 | H19 | 132.0° | 117.5° |
| C24 | C23 | N04 | H19 | 108.4° | 117.5° |
| C24 | C23 | N04 | C05 | 49.9° | 56.5° |
| C24 | C23 | N04 | C02 | 136.0° | 123.5° |
| C23 | C24 | C25 | H20 | 1.2° | 0.3° |
| C23 | C24 | C33 | H22 | 2.1° | 0.1° |
| C19 | C18 | O22 | C17 | 178.8° | 180.0° |
| C19 | C18 | C17 | C16 | 6.1° | 1.1° |
| C19 | C18 | C17 | C23 | 179.6° | 178.4° |
| C18 | C19 | C20 | H3 | 66.0° | 63.1° |
| C18 | C19 | C20 | H4 | 175.1° | 176.0° |
| C18 | C19 | H17 | H18 | 118.9° | 120.5° |
| O22 | C18 | C17 | C16 | 175.1° | 178.9° |
| O22 | C18 | C17 | C23 | 0.7° | 1.6° |
| O22 | C18 | C19 | H17 | 86.4° | 32.8° |
| O22 | C18 | C19 | H18 | 32.8° | 87.8° |
| C14 | N15 | C16 | H23 | 180.0° | 179.9° |
| C14 | N15 | C16 | C21 | 173.3° | 133.2° |
| C14 | N15 | C16 | C17 | 36.2° | 46.7° |
| N15 | C14 | C05 | C06 | 179.9° | 174.8° |
| N15 | C14 | C05 | N04 | 0.4° | 6.8° |
| N15 | C14 | C13 | H1 | 0.3° | 4.6° |
| N15 | C16 | C17 | C18 | 141.4° | 178.6° |
| C16 | N15 | C14 | C05 | 1.7° | 65.4° |
| N15 | C16 | C21 | C17 | 152.1° | 179.9° |
| N15 | C16 | C17 | C23 | 32.7° | 0.8° |
| N15 | C16 | C21 | H5 | 2.4° | 92.7° |
| N15 | C16 | C21 | H6 | 121.6° | 27.2° |
| C18 | C17 | C16 | C21 | 9.0° | 1.5° |
| C18 | C17 | C16 | C23 | 174.1° | 179.4° |
| C18 | C17 | C23 | N04 | 165.9° | 167.8° |
| C17 | C18 | C19 | H17 | 92.4° | 147.2° |
| C17 | C18 | C19 | H18 | 148.4° | 92.2° |
| C18 | C17 | C23 | H19 | 47.2° | 46.6° |
| C14 | C05 | C06 | C07 | 0.0° | 1.1° |
| C14 | C05 | N04 | C23 | 62.5° | 64.4° |
| C14 | C05 | C06 | N04 | 179.5° | 178.3° |
| C14 | C05 | N04 | C02 | 111.4° | 115.6° |
| C05 | C14 | C13 | H1 | 179.2° | 178.4° |
| C14 | C05 | C06 | H11 | 180.0° | 178.8° |
| C05 | C14 | N15 | H23 | 178.3° | 114.5° |
| C21 | C16 | C17 | C23 | 176.8° | 179.0° |
| C16 | C21 | C20 | H3 | 62.2° | 59.7° |
| C16 | C21 | C20 | H4 | 178.8° | 179.5° |
| C16 | C21 | H5 | H6 | 118.7° | 119.9° |
| C21 | C16 | N15 | H23 | 6.7° | 46.9° |
| C07 | C06 | C05 | H11 | 180.0° | 179.9° |
| C07 | C06 | C05 | N04 | 179.5° | 177.2° |
| C16 | C17 | C23 | N04 | 19.8° | 11.7° |
| C17 | C16 | C21 | H5 | 154.5° | 87.2° |
| C17 | C16 | C21 | H6 | 86.3° | 152.9° |
| C16 | C17 | C23 | H19 | 138.5° | 132.9° |
| C17 | C16 | N15 | H23 | 143.7° | 133.2° |
| C17 | C23 | N04 | H19 | 118.2° | 121.3° |
| C17 | C23 | N04 | C05 | 83.5° | 64.8° |
| C17 | C23 | N04 | C02 | 90.7° | 115.2° |
| C23 | N04 | C05 | C06 | 117.0° | 113.9° |
| C23 | N04 | C05 | C02 | 173.9° | 180.0° |
| C23 | N04 | C02 | O01 | 2.6° | 0.0° |
| C23 | N04 | C02 | C03 | 179.1° | 180.0° |
| C06 | C05 | N04 | C02 | 69.1° | 66.1° |
| C05 | C06 | C07 | H12 | 179.9° | 179.5° |
| C05 | N04 | C02 | O01 | 177.4° | 180.0° |
| C05 | N04 | C02 | C03 | 4.3° | 0.0° |
| N04 | C05 | C06 | H11 | 0.5° | 2.9° |
| C05 | N04 | C23 | H19 | 158.3° | 174.0° |
| N04 | C02 | O01 | C03 | 178.3° | 179.9° |
| N04 | C02 | C03 | H8 | 178.2° | 120.1° |
| N04 | C02 | C03 | H9 | 58.2° | 0.0° |
| N04 | C02 | C03 | H10 | 61.8° | 120.0° |
| C02 | N04 | C23 | H19 | 27.5° | 6.0° |
| O01 | C02 | C03 | H8 | 0.0° | 60.0° |
| O01 | C02 | C03 | H9 | 120.0° | 180.0° |
| O01 | C02 | C03 | H10 | 120.0° | 59.9° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| H3 | C20 | C21 | H5 | 58.2° | 179.8° |
| H3 | C20 | C21 | H6 | 177.3° | 60.5° |
| H3 | C20 | C19 | H17 | 173.6° | 56.7° |
| H3 | C20 | C19 | H18 | 54.4° | 177.2° |
| H4 | C20 | C21 | H5 | 60.8° | 59.4° |
| H4 | C20 | C21 | H6 | 58.4° | 60.4° |
| H4 | C20 | C19 | H17 | 54.7° | 64.2° |
| H4 | C20 | C19 | H18 | 64.5° | 56.3° |
| H7 | C26 | C25 | H20 | 1.8° | 0.2° |
| H8 | C03 | H9 | H10 | 120.0° | 119.9° |
| H11 | C06 | C07 | H12 | 0.1° | 0.4° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H21 | C32 | C33 | H22 | 1.6° | 0.1° |






