U47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C14 | sing | 1.40Å | 1.40Å | |
| F15 | C14 | sing | 1.40Å | 1.36Å | |
| C14 | O13 | sing | 1.43Å | 1.47Å | |
| C14 | F16 | sing | 1.40Å | 1.38Å | |
| O13 | C09 | sing | 1.36Å | 1.43Å | |
| C09 | C08 | doub | 1.39Å | 1.44Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | F12 | sing | 1.35Å | 1.38Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C19 | C18 | sing | 1.54Å | 1.47Å | |
| C19 | N01 | sing | 1.47Å | 1.39Å | |
| C18 | N04 | sing | 1.47Å | 1.46Å | |
| N04 | C05 | sing | 1.47Å | 1.46Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| N01 | C02 | sing | 1.47Å | 1.47Å | |
| N01 | S28 | sing | 1.66Å | 1.73Å | |
| C20 | C03 | sing | 1.53Å | 1.42Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| C03 | C02 | sing | 1.53Å | 1.48Å | |
| C29 | S28 | sing | 1.76Å | 1.78Å | |
| C29 | C30 | doub | 1.31Å | 1.45Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| S28 | O31 | doub | 1.42Å | 1.49Å | |
| S28 | O32 | doub | 1.42Å | 1.40Å | |
| C24 | C23 | doub | 1.35Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.35Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.59Å | |
| C23 | N27 | sing | 1.34Å | 1.32Å | Aromatic |
| N25 | N26 | sing | 1.29Å | 1.32Å | Aromatic |
| N27 | N26 | doub | 1.29Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| N25 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F17 | C14 | F15 | 106.6° | 109.5° |
| F17 | C14 | O13 | 117.1° | 109.5° |
| F17 | C14 | F16 | 103.5° | 109.5° |
| F15 | C14 | O13 | 112.7° | 109.5° |
| F15 | C14 | F16 | 100.6° | 109.5° |
| O13 | C14 | F16 | 114.6° | 109.4° |
| C14 | O13 | C09 | 117.8° | 117.0° |
| O13 | C09 | C08 | 117.6° | 120.1° |
| O13 | C09 | C10 | 125.8° | 120.0° |
| C08 | C09 | C10 | 116.4° | 119.9° |
| C09 | C08 | C07 | 120.9° | 120.0° |
| C09 | C08 | H12 | 119.5° | 120.0° |
| C09 | C10 | F12 | 127.7° | 120.1° |
| C09 | C10 | C11 | 121.6° | 119.9° |
| C08 | C07 | C06 | 120.8° | 120.1° |
| C08 | C07 | H11 | 119.6° | 119.9° |
| C07 | C08 | H12 | 119.5° | 120.0° |
| C07 | C06 | C11 | 120.3° | 120.1° |
| C07 | C06 | C05 | 121.4° | 119.9° |
| C06 | C07 | H11 | 119.6° | 120.0° |
| F12 | C10 | C11 | 110.7° | 120.0° |
| C10 | C11 | C06 | 119.9° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C11 | C06 | C05 | 118.3° | 119.9° |
| C06 | C11 | H13 | 120.0° | 120.0° |
| C06 | C05 | N04 | 104.6° | 109.5° |
| C06 | C05 | H9 | 110.7° | 109.5° |
| C06 | C05 | H10 | 110.7° | 109.5° |
| C18 | C19 | N01 | 111.3° | 108.4° |
| C19 | C18 | N04 | 110.6° | 109.3° |
| C19 | C18 | H14 | 109.2° | 109.5° |
| C19 | C18 | H15 | 109.2° | 109.5° |
| C18 | C19 | H16 | 109.0° | 109.6° |
| C18 | C19 | H17 | 109.0° | 109.7° |
| C19 | N01 | C02 | 114.5° | 118.2° |
| C19 | N01 | S28 | 118.1° | 120.8° |
| N01 | C19 | H16 | 109.0° | 109.7° |
| N01 | C19 | H17 | 109.0° | 109.6° |
| C18 | N04 | C05 | 108.8° | 111.0° |
| C18 | N04 | C03 | 110.6° | 111.3° |
| N04 | C18 | H14 | 109.2° | 109.5° |
| N04 | C18 | H15 | 109.2° | 109.5° |
| C05 | N04 | C03 | 109.0° | 110.9° |
| N04 | C05 | H9 | 110.7° | 109.5° |
| N04 | C05 | H10 | 110.7° | 109.5° |
| N04 | C03 | C20 | 107.5° | 109.5° |
| N04 | C03 | C02 | 115.7° | 109.3° |
| N04 | C03 | H8 | 107.6° | 109.5° |
| C02 | N01 | S28 | 126.9° | 120.9° |
| N01 | C02 | C03 | 112.9° | 108.7° |
| N01 | C02 | H6 | 108.6° | 109.6° |
| N01 | C02 | H7 | 108.6° | 109.6° |
| N01 | S28 | C29 | 117.4° | 107.2° |
| N01 | S28 | O31 | 111.1° | 106.4° |
| N01 | S28 | O32 | 111.8° | 106.4° |
| C03 | C20 | O21 | 110.4° | 109.5° |
| C20 | C03 | C02 | 110.3° | 109.5° |
| C03 | C20 | H1 | 109.2° | 109.5° |
| C03 | C20 | H2 | 109.2° | 109.5° |
| C20 | C03 | H8 | 108.1° | 109.5° |
| C20 | O21 | C22 | 118.5° | 114.0° |
| O21 | C20 | H1 | 109.2° | 109.4° |
| O21 | C20 | H2 | 109.2° | 109.5° |
| C03 | C02 | H6 | 108.6° | 109.7° |
| C03 | C02 | H7 | 108.6° | 109.6° |
| C02 | C03 | H8 | 107.3° | 109.5° |
| S28 | C29 | C30 | 119.9° | 120.0° |
| C29 | S28 | O31 | 109.6° | 106.4° |
| C29 | S28 | O32 | 107.7° | 106.4° |
| S28 | C29 | H18 | 120.0° | 120.0° |
| C30 | C29 | H18 | 120.1° | 120.0° |
| C29 | C30 | H20 | 120.0° | 120.0° |
| C29 | C30 | H21 | 120.0° | 120.0° |
| O21 | C22 | C23 | 114.4° | 109.5° |
| O21 | C22 | H3 | 108.2° | 109.4° |
| O21 | C22 | H4 | 108.2° | 109.5° |
| O31 | S28 | O32 | 97.3° | 123.2° |
| C23 | C24 | N25 | 109.1° | 106.2° |
| C24 | C23 | C22 | 130.1° | 126.8° |
| C24 | C23 | N27 | 105.5° | 106.5° |
| C23 | C24 | H5 | 125.4° | 126.9° |
| C24 | N25 | N26 | 108.4° | 108.3° |
| N25 | C24 | H5 | 125.5° | 126.9° |
| C24 | N25 | H24 | 125.8° | 125.9° |
| C22 | C23 | N27 | 124.4° | 126.8° |
| C23 | C22 | H3 | 108.2° | 109.5° |
| C23 | C22 | H4 | 108.2° | 109.5° |
| C23 | N27 | N26 | 110.0° | 108.9° |
| N25 | N26 | N27 | 107.0° | 110.2° |
| N26 | N25 | H24 | 125.8° | 125.9° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.7° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.8° |
| H20 | C30 | H21 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F17 | C14 | F15 | O13 | 129.8° | 120.0° |
| F17 | C14 | F15 | F16 | 107.7° | 120.1° |
| F17 | C14 | O13 | F16 | 121.5° | 120.0° |
| F17 | C14 | O13 | C09 | 101.3° | 60.0° |
| F15 | C14 | O13 | F16 | 114.3° | 120.0° |
| F15 | C14 | O13 | C09 | 134.5° | 180.0° |
| C14 | O13 | C09 | C08 | 80.4° | 0.0° |
| C14 | O13 | C09 | C10 | 95.1° | 180.0° |
| F16 | C14 | O13 | C09 | 20.2° | 60.0° |
| O13 | C09 | C08 | C10 | 175.9° | 180.0° |
| O13 | C09 | C08 | C07 | 177.0° | 180.0° |
| O13 | C09 | C10 | F12 | 3.7° | 0.0° |
| O13 | C09 | C10 | C11 | 176.3° | 179.8° |
| O13 | C09 | C08 | H12 | 3.0° | 0.2° |
| C09 | C08 | C07 | H12 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.8° | 0.2° |
| C08 | C09 | C10 | F12 | 179.3° | 180.0° |
| C08 | C09 | C10 | C11 | 0.8° | 0.2° |
| C09 | C08 | C07 | H11 | 179.3° | 180.0° |
| C10 | C09 | C08 | C07 | 1.1° | 0.0° |
| C09 | C10 | F12 | C11 | 179.9° | 179.8° |
| C09 | C10 | C11 | C06 | 0.1° | 0.2° |
| C10 | C09 | C08 | H12 | 178.9° | 179.8° |
| C09 | C10 | C11 | H13 | 179.9° | 179.8° |
| C08 | C07 | C06 | H11 | 180.0° | 179.8° |
| C08 | C07 | C06 | C11 | 0.1° | 0.2° |
| C08 | C07 | C06 | C05 | 178.9° | 179.8° |
| C07 | C06 | C11 | C10 | 0.2° | 0.0° |
| C07 | C06 | C11 | C05 | 178.8° | 180.0° |
| C07 | C06 | C05 | N04 | 29.2° | 90.0° |
| C07 | C06 | C05 | H9 | 148.4° | 30.0° |
| C07 | C06 | C05 | H10 | 90.0° | 150.0° |
| C06 | C07 | C08 | H12 | 179.2° | 180.0° |
| C07 | C06 | C11 | H13 | 179.7° | 180.0° |
| F12 | C10 | C11 | C06 | 179.9° | 180.0° |
| F12 | C10 | C11 | H13 | 0.1° | 0.0° |
| C10 | C11 | C06 | H13 | 180.0° | 180.0° |
| C10 | C11 | C06 | C05 | 178.6° | 180.0° |
| C11 | C06 | C05 | N04 | 149.6° | 90.1° |
| C11 | C06 | C05 | H9 | 30.4° | 150.0° |
| C11 | C06 | C05 | H10 | 91.1° | 30.0° |
| C11 | C06 | C07 | H11 | 180.0° | 180.0° |
| C06 | C05 | N04 | C18 | 68.5° | 64.7° |
| C06 | C05 | N04 | H9 | 119.2° | 120.0° |
| C06 | C05 | N04 | H10 | 119.2° | 120.1° |
| C06 | C05 | N04 | C03 | 170.9° | 171.1° |
| C06 | C05 | H9 | H10 | 122.3° | 120.0° |
| C05 | C06 | C07 | H11 | 1.2° | 0.1° |
| C05 | C06 | C11 | H13 | 1.4° | 0.0° |
| C18 | C19 | N01 | H16 | 120.3° | 119.7° |
| C18 | C19 | N01 | H17 | 120.3° | 119.7° |
| C19 | C18 | N04 | H14 | 120.2° | 120.0° |
| C19 | C18 | N04 | H15 | 120.2° | 120.0° |
| C19 | C18 | N04 | C05 | 175.8° | 172.7° |
| C19 | C18 | N04 | C03 | 56.2° | 63.2° |
| C18 | C19 | N01 | C02 | 54.2° | 51.1° |
| C18 | C19 | N01 | S28 | 118.8° | 128.9° |
| C19 | C18 | H14 | H15 | 119.5° | 120.1° |
| C18 | C19 | H16 | H17 | 119.2° | 120.5° |
| N01 | C19 | C18 | N04 | 60.8° | 53.9° |
| C19 | N01 | C02 | S28 | 172.3° | 180.0° |
| C19 | N01 | C02 | C03 | 43.8° | 51.1° |
| C19 | N01 | S28 | C29 | 91.2° | 90.0° |
| C19 | N01 | S28 | O31 | 36.0° | 23.6° |
| C19 | N01 | S28 | O32 | 143.5° | 156.5° |
| C19 | N01 | C02 | H6 | 76.7° | 170.9° |
| C19 | N01 | C02 | H7 | 164.3° | 68.7° |
| N01 | C19 | C18 | H14 | 59.4° | 66.1° |
| N01 | C19 | C18 | H15 | 179.1° | 173.8° |
| N01 | C19 | H16 | H17 | 119.1° | 120.5° |
| C18 | N04 | C05 | C03 | 120.7° | 124.3° |
| C18 | N04 | C03 | C20 | 171.2° | 176.9° |
| C18 | N04 | C03 | C02 | 47.4° | 63.1° |
| C18 | N04 | C03 | H8 | 72.6° | 56.9° |
| C18 | N04 | C05 | H9 | 50.8° | 55.3° |
| C18 | N04 | C05 | H10 | 172.3° | 175.3° |
| N04 | C18 | H14 | H15 | 119.4° | 120.0° |
| N04 | C18 | C19 | H16 | 59.5° | 65.9° |
| N04 | C18 | C19 | H17 | 179.0° | 173.5° |
| C05 | N04 | C03 | C20 | 69.3° | 52.8° |
| C05 | N04 | C03 | C02 | 166.9° | 172.8° |
| C05 | N04 | C03 | H8 | 46.9° | 67.2° |
| N04 | C05 | H9 | H10 | 122.2° | 120.0° |
| C05 | N04 | C18 | H14 | 55.7° | 67.3° |
| C05 | N04 | C18 | H15 | 64.0° | 52.7° |
| N04 | C03 | C02 | N01 | 40.4° | 53.7° |
| N04 | C03 | C20 | C02 | 127.0° | 119.9° |
| N04 | C03 | C20 | H8 | 115.9° | 120.0° |
| N04 | C03 | C20 | O21 | 137.6° | 63.1° |
| N04 | C03 | C02 | H8 | 120.1° | 120.0° |
| N04 | C03 | C20 | H1 | 102.3° | 176.9° |
| N04 | C03 | C20 | H2 | 17.4° | 56.9° |
| N04 | C03 | C02 | H6 | 80.1° | 173.5° |
| N04 | C03 | C02 | H7 | 160.9° | 66.1° |
| C03 | N04 | C05 | H9 | 69.9° | 69.0° |
| C03 | N04 | C05 | H10 | 51.7° | 51.0° |
| C03 | N04 | C18 | H14 | 64.0° | 56.8° |
| C03 | N04 | C18 | H15 | 176.4° | 176.8° |
| N01 | C02 | C03 | C20 | 162.6° | 173.7° |
| N01 | C02 | C03 | H6 | 120.5° | 119.8° |
| N01 | C02 | C03 | H7 | 120.5° | 119.8° |
| C02 | N01 | S28 | C29 | 96.7° | 90.0° |
| C02 | N01 | S28 | O31 | 136.0° | 156.5° |
| C02 | N01 | S28 | O32 | 28.5° | 23.5° |
| N01 | C02 | H6 | H7 | 118.4° | 120.4° |
| N01 | C02 | C03 | H8 | 79.8° | 66.2° |
| C02 | N01 | C19 | H16 | 66.1° | 68.6° |
| C02 | N01 | C19 | H17 | 174.5° | 170.8° |
| S28 | N01 | C02 | C03 | 128.5° | 128.9° |
| N01 | S28 | C29 | O31 | 128.0° | 113.5° |
| N01 | S28 | C29 | O32 | 127.3° | 113.5° |
| N01 | S28 | C29 | C30 | 135.4° | 115.0° |
| N01 | S28 | O31 | O32 | 116.8° | 122.9° |
| S28 | N01 | C02 | H6 | 111.0° | 9.1° |
| S28 | N01 | C02 | H7 | 8.0° | 111.3° |
| S28 | N01 | C19 | H16 | 120.9° | 111.4° |
| S28 | N01 | C19 | H17 | 1.5° | 9.2° |
| N01 | S28 | C29 | H18 | 44.6° | 65.0° |
| C03 | C20 | O21 | H1 | 120.1° | 120.0° |
| C03 | C20 | O21 | H2 | 120.1° | 120.0° |
| C20 | C03 | C02 | H8 | 117.6° | 120.1° |
| C03 | C20 | O21 | C22 | 108.4° | 179.9° |
| C03 | C20 | H1 | H2 | 119.6° | 120.0° |
| C20 | C03 | C02 | H6 | 42.1° | 66.5° |
| C20 | C03 | C02 | H7 | 76.9° | 53.9° |
| O21 | C20 | C03 | C02 | 10.6° | 56.8° |
| C20 | O21 | C22 | C23 | 42.9° | 180.0° |
| O21 | C20 | H1 | H2 | 119.6° | 120.0° |
| C20 | O21 | C22 | H3 | 163.7° | 60.1° |
| C20 | O21 | C22 | H4 | 77.8° | 60.0° |
| O21 | C20 | C03 | H8 | 106.5° | 176.8° |
| C02 | C03 | C20 | H1 | 130.7° | 63.2° |
| C02 | C03 | C20 | H2 | 109.5° | 176.8° |
| C03 | C02 | H6 | H7 | 118.5° | 120.4° |
| S28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C29 | S28 | O31 | O32 | 111.8° | 123.0° |
| S28 | C29 | C30 | H20 | 180.0° | 0.0° |
| S28 | C29 | C30 | H21 | 0.0° | 180.0° |
| C30 | C29 | S28 | O31 | 96.7° | 131.5° |
| C30 | C29 | S28 | O32 | 8.1° | 1.5° |
| C29 | C30 | H20 | H21 | 180.0° | 180.0° |
| O21 | C22 | C23 | C24 | 27.4° | 0.0° |
| O21 | C22 | C23 | H3 | 120.7° | 119.9° |
| O21 | C22 | C23 | H4 | 120.7° | 120.0° |
| O21 | C22 | C23 | N27 | 152.7° | 180.0° |
| C22 | O21 | C20 | H1 | 11.7° | 60.0° |
| C22 | O21 | C20 | H2 | 131.5° | 60.0° |
| O21 | C22 | H3 | H4 | 117.7° | 120.0° |
| O31 | S28 | C29 | H18 | 83.3° | 48.5° |
| O32 | S28 | C29 | H18 | 171.9° | 178.5° |
| C23 | C24 | N25 | H5 | 180.0° | 179.8° |
| C24 | C23 | C22 | N27 | 179.9° | 180.0° |
| C23 | C24 | N25 | N26 | 0.6° | 0.1° |
| C24 | C23 | N27 | N26 | 0.4° | 0.0° |
| C24 | C23 | C22 | H3 | 93.3° | 119.9° |
| C24 | C23 | C22 | H4 | 148.1° | 120.0° |
| C23 | C24 | N25 | H24 | 179.4° | 180.0° |
| N25 | C24 | C23 | C22 | 180.0° | 180.0° |
| N25 | C24 | C23 | N27 | 0.1° | 0.0° |
| C24 | N25 | N26 | H24 | 180.0° | 179.9° |
| C24 | N25 | N26 | N27 | 0.8° | 0.1° |
| C22 | C23 | N27 | N26 | 179.5° | 180.0° |
| C23 | C22 | H3 | H4 | 117.8° | 120.1° |
| C22 | C23 | C24 | H5 | 0.0° | 0.2° |
| C23 | N27 | N26 | N25 | 0.8° | 0.1° |
| N27 | C23 | C22 | H3 | 86.6° | 60.1° |
| N27 | C23 | C22 | H4 | 32.0° | 60.0° |
| N27 | C23 | C24 | H5 | 179.9° | 179.8° |
| N26 | N25 | C24 | H5 | 179.4° | 179.8° |
| N27 | N26 | N25 | H24 | 179.2° | 180.0° |
| H1 | C20 | C03 | H8 | 13.6° | 56.9° |
| H2 | C20 | C03 | H8 | 133.4° | 63.1° |
| H5 | C24 | N25 | H24 | 0.6° | 0.1° |
| H6 | C02 | C03 | H8 | 159.7° | 53.6° |
| H7 | C02 | C03 | H8 | 40.7° | 174.0° |
| H11 | C07 | C08 | H12 | 0.8° | 0.1° |
| H14 | C18 | C19 | H16 | 179.7° | 174.2° |
| H14 | C18 | C19 | H17 | 60.9° | 53.6° |
| H15 | C18 | C19 | H16 | 60.6° | 54.1° |
| H15 | C18 | C19 | H17 | 58.8° | 66.5° |
| H18 | C29 | C30 | H20 | 0.0° | 180.0° |
| H18 | C29 | C30 | H21 | 180.0° | 0.0° |
