42U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| N20 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C22 | N17 | sing | 1.47Å | 1.51Å | |
| C18 | N17 | sing | 1.47Å | 1.52Å | |
| N17 | C16 | sing | 1.47Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.57Å | |
| C15 | N14 | sing | 1.47Å | 1.50Å | |
| N14 | C13 | sing | 1.40Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| F28 | C25 | sing | 1.40Å | 1.32Å | |
| C23 | C25 | sing | 1.51Å | 1.56Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.52Å | |
| C25 | F26 | sing | 1.40Å | 1.32Å | |
| C25 | F27 | sing | 1.40Å | 1.32Å | |
| C29 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C29 | N30 | sing | 1.35Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.42Å | 1.48Å | Aromatic |
| N30 | N31 | sing | 1.40Å | 1.34Å | Aromatic |
| C08 | N31 | doub | 1.31Å | 1.37Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.50Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | F02 | sing | 1.35Å | 1.33Å | |
| C01 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N20 | H17 | sing | 1.01Å | 1.00Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| N30 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C21 | C22 | 113.9° | 109.4° |
| C21 | N20 | C19 | 111.5° | 110.9° |
| C21 | N20 | H17 | 108.9° | 111.0° |
| N20 | C21 | H19 | 108.3° | 109.5° |
| N20 | C21 | H20 | 108.3° | 109.5° |
| C21 | C22 | N17 | 117.6° | 109.4° |
| C22 | C21 | H19 | 108.4° | 109.5° |
| C22 | C21 | H20 | 108.4° | 109.5° |
| C21 | C22 | H21 | 107.4° | 109.5° |
| C21 | C22 | H22 | 107.4° | 109.5° |
| N20 | C19 | C18 | 112.9° | 109.4° |
| N20 | C19 | H15 | 108.6° | 109.5° |
| N20 | C19 | H16 | 108.6° | 109.6° |
| C19 | N20 | H17 | 108.9° | 111.0° |
| C19 | C18 | N17 | 114.7° | 109.3° |
| C19 | C18 | H13 | 108.2° | 109.5° |
| C19 | C18 | H14 | 108.1° | 109.5° |
| C18 | C19 | H15 | 108.6° | 109.4° |
| C18 | C19 | H16 | 108.6° | 109.5° |
| C22 | N17 | C18 | 110.8° | 110.9° |
| C22 | N17 | C16 | 107.9° | 111.0° |
| N17 | C22 | H21 | 107.4° | 109.5° |
| N17 | C22 | H22 | 107.4° | 109.5° |
| C18 | N17 | C16 | 109.3° | 111.0° |
| N17 | C18 | H13 | 108.1° | 109.5° |
| N17 | C18 | H14 | 108.2° | 109.5° |
| N17 | C16 | C15 | 109.9° | 109.5° |
| N17 | C16 | H10 | 109.4° | 109.4° |
| N17 | C16 | H11 | 109.4° | 109.5° |
| C16 | C15 | N14 | 116.8° | 109.5° |
| C16 | C15 | H8 | 107.6° | 109.5° |
| C16 | C15 | H9 | 107.6° | 109.5° |
| C15 | C16 | H10 | 109.4° | 109.5° |
| C15 | C16 | H11 | 109.4° | 109.5° |
| C15 | N14 | C13 | 131.1° | 120.0° |
| C15 | N14 | H7 | 103.8° | 120.0° |
| N14 | C15 | H8 | 107.6° | 109.5° |
| N14 | C15 | H9 | 107.6° | 109.4° |
| N14 | C13 | C12 | 121.4° | 120.0° |
| N14 | C13 | C23 | 127.6° | 120.0° |
| C13 | N14 | H7 | 103.8° | 120.0° |
| C13 | C12 | C11 | 124.4° | 120.1° |
| C12 | C13 | C23 | 111.1° | 120.1° |
| C13 | C12 | H6 | 117.8° | 120.0° |
| C12 | C11 | C10 | 125.2° | 120.0° |
| C12 | C11 | H5 | 117.4° | 120.0° |
| C11 | C12 | H6 | 117.8° | 120.0° |
| C13 | C23 | C25 | 118.6° | 119.9° |
| C13 | C23 | C24 | 122.4° | 120.0° |
| C11 | C10 | C24 | 110.8° | 119.9° |
| C11 | C10 | C09 | 128.1° | 120.1° |
| C10 | C11 | H5 | 117.4° | 120.0° |
| F28 | C25 | C23 | 109.9° | 109.5° |
| F28 | C25 | F26 | 105.5° | 109.5° |
| F28 | C25 | F27 | 104.9° | 109.5° |
| C25 | C23 | C24 | 119.0° | 120.0° |
| C23 | C25 | F26 | 114.8° | 109.4° |
| C23 | C25 | F27 | 115.9° | 109.5° |
| C23 | C24 | C10 | 126.1° | 120.0° |
| C23 | C24 | H23 | 117.0° | 120.0° |
| C24 | C10 | C09 | 121.1° | 120.1° |
| C10 | C24 | H23 | 116.9° | 120.0° |
| C10 | C09 | C29 | 128.9° | 126.3° |
| C10 | C09 | C08 | 128.2° | 126.3° |
| F26 | C25 | F27 | 104.8° | 109.5° |
| C09 | C29 | N30 | 109.2° | 107.8° |
| C29 | C09 | C08 | 102.9° | 107.5° |
| C09 | C29 | H24 | 125.4° | 126.1° |
| C29 | N30 | N31 | 112.8° | 108.4° |
| N30 | C29 | H24 | 125.4° | 126.1° |
| C29 | N30 | H25 | 123.6° | 125.8° |
| C09 | C08 | N31 | 109.5° | 107.8° |
| C09 | C08 | C05 | 139.1° | 126.1° |
| N30 | N31 | C08 | 105.5° | 108.5° |
| N31 | N30 | H25 | 123.6° | 125.8° |
| N31 | C08 | C05 | 111.4° | 126.1° |
| C08 | C05 | C06 | 115.8° | 120.1° |
| C08 | C05 | C04 | 130.8° | 120.1° |
| C07 | C06 | C05 | 124.5° | 119.9° |
| C06 | C07 | C01 | 120.3° | 120.1° |
| C07 | C06 | H3 | 117.8° | 120.0° |
| C06 | C07 | H4 | 119.9° | 119.9° |
| C06 | C05 | C04 | 113.5° | 119.8° |
| C05 | C06 | H3 | 117.8° | 120.0° |
| C07 | C01 | F02 | 120.8° | 119.9° |
| C07 | C01 | C03 | 117.8° | 120.2° |
| C01 | C07 | H4 | 119.8° | 120.0° |
| C05 | C04 | C03 | 124.2° | 119.9° |
| C05 | C04 | H2 | 117.9° | 120.0° |
| F02 | C01 | C03 | 121.4° | 119.9° |
| C01 | C03 | C04 | 119.8° | 120.1° |
| C01 | C03 | H1 | 120.1° | 119.9° |
| C04 | C03 | H1 | 120.1° | 119.9° |
| C03 | C04 | H2 | 117.9° | 120.1° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C21 | C22 | H19 | 120.7° | 120.0° |
| N20 | C21 | C22 | H20 | 120.6° | 119.9° |
| C21 | N20 | C19 | H17 | 120.3° | 123.9° |
| C21 | N20 | C19 | C18 | 61.6° | 59.4° |
| N20 | C21 | C22 | N17 | 23.4° | 58.4° |
| C21 | N20 | C19 | H15 | 58.9° | 179.3° |
| C21 | N20 | C19 | H16 | 177.8° | 60.7° |
| N20 | C21 | H19 | H20 | 117.9° | 120.0° |
| N20 | C21 | C22 | H21 | 144.5° | 178.4° |
| N20 | C21 | C22 | H22 | 97.8° | 61.6° |
| C22 | C21 | N20 | C19 | 32.1° | 59.3° |
| C21 | C22 | N17 | H21 | 121.2° | 120.0° |
| C21 | C22 | N17 | H22 | 121.2° | 119.9° |
| C21 | C22 | N17 | C18 | 48.7° | 59.3° |
| C21 | C22 | N17 | C16 | 71.0° | 176.8° |
| C22 | C21 | N20 | H17 | 152.3° | 176.8° |
| C22 | C21 | H19 | H20 | 118.0° | 120.1° |
| C21 | C22 | H21 | H22 | 116.3° | 120.0° |
| N20 | C19 | C18 | H15 | 120.5° | 119.9° |
| N20 | C19 | C18 | H16 | 120.5° | 120.1° |
| N20 | C19 | C18 | N17 | 34.5° | 58.4° |
| N20 | C19 | C18 | H13 | 155.3° | 61.5° |
| N20 | C19 | C18 | H14 | 86.2° | 178.4° |
| N20 | C19 | H15 | H16 | 118.4° | 120.1° |
| C19 | N20 | C21 | H19 | 152.7° | 179.3° |
| C19 | N20 | C21 | H20 | 88.6° | 60.6° |
| C19 | C18 | N17 | C22 | 18.7° | 59.3° |
| C19 | C18 | N17 | H13 | 120.7° | 120.0° |
| C19 | C18 | N17 | H14 | 120.8° | 120.0° |
| C19 | C18 | N17 | C16 | 100.1° | 176.8° |
| C19 | C18 | H13 | H14 | 117.6° | 120.1° |
| C18 | C19 | H15 | H16 | 118.4° | 120.0° |
| C18 | C19 | N20 | H17 | 178.1° | 176.8° |
| C22 | N17 | C18 | C16 | 118.9° | 123.9° |
| C22 | N17 | C16 | C15 | 55.4° | 66.1° |
| C22 | N17 | C16 | H10 | 175.4° | 53.8° |
| C22 | N17 | C16 | H11 | 64.7° | 173.9° |
| C22 | N17 | C18 | H13 | 102.0° | 60.7° |
| C22 | N17 | C18 | H14 | 139.5° | 179.3° |
| N17 | C22 | C21 | H19 | 97.3° | 178.3° |
| N17 | C22 | C21 | H20 | 144.0° | 61.6° |
| N17 | C22 | H21 | H22 | 116.3° | 120.0° |
| C18 | N17 | C16 | C15 | 176.0° | 170.0° |
| C18 | N17 | C16 | H10 | 63.9° | 70.0° |
| C18 | N17 | C16 | H11 | 56.0° | 50.0° |
| N17 | C18 | H13 | H14 | 117.6° | 120.0° |
| N17 | C18 | C19 | H15 | 86.0° | 178.4° |
| N17 | C18 | C19 | H16 | 155.1° | 61.6° |
| C18 | N17 | C22 | H21 | 169.9° | 179.3° |
| C18 | N17 | C22 | H22 | 72.4° | 60.7° |
| N17 | C16 | C15 | H10 | 120.1° | 120.0° |
| N17 | C16 | C15 | H11 | 120.1° | 120.0° |
| N17 | C16 | C15 | N14 | 137.0° | 179.9° |
| N17 | C16 | C15 | H8 | 101.9° | 60.0° |
| N17 | C16 | C15 | H9 | 16.0° | 60.0° |
| N17 | C16 | H10 | H11 | 119.8° | 120.0° |
| C16 | N17 | C18 | H13 | 139.1° | 63.2° |
| C16 | N17 | C18 | H14 | 20.6° | 56.8° |
| C16 | N17 | C22 | H21 | 50.2° | 56.8° |
| C16 | N17 | C22 | H22 | 167.8° | 63.3° |
| C16 | C15 | N14 | H8 | 121.1° | 120.0° |
| C16 | C15 | N14 | H9 | 121.1° | 120.0° |
| C16 | C15 | N14 | C13 | 62.8° | 179.9° |
| C16 | C15 | N14 | H7 | 60.0° | 0.1° |
| C16 | C15 | H8 | H9 | 116.7° | 120.0° |
| C15 | C16 | H10 | H11 | 119.8° | 120.0° |
| C15 | N14 | C13 | H7 | 122.8° | 179.9° |
| C15 | N14 | C13 | C12 | 12.8° | 0.1° |
| C15 | N14 | C13 | C23 | 167.1° | 180.0° |
| N14 | C15 | H8 | H9 | 116.6° | 120.0° |
| N14 | C15 | C16 | H10 | 16.9° | 60.0° |
| N14 | C15 | C16 | H11 | 102.9° | 60.0° |
| N14 | C13 | C12 | C23 | 180.0° | 179.9° |
| N14 | C13 | C12 | C11 | 179.8° | 179.9° |
| N14 | C13 | C23 | C25 | 0.6° | 0.1° |
| N14 | C13 | C23 | C24 | 179.7° | 179.9° |
| N14 | C13 | C12 | H6 | 0.2° | 0.1° |
| C13 | N14 | C15 | H8 | 176.1° | 59.9° |
| C13 | N14 | C15 | H9 | 58.3° | 60.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C23 | C25 | 179.4° | 180.0° |
| C12 | C13 | C23 | C24 | 0.3° | 0.1° |
| C13 | C12 | C11 | H5 | 179.8° | 179.9° |
| C12 | C13 | N14 | H7 | 135.6° | 180.0° |
| C11 | C12 | C13 | C23 | 0.2° | 0.1° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C24 | 0.2° | 0.1° |
| C12 | C11 | C10 | C09 | 180.0° | 179.7° |
| C13 | C23 | C25 | F28 | 13.6° | 60.0° |
| C13 | C23 | C25 | C24 | 179.1° | 180.0° |
| C13 | C23 | C24 | C10 | 0.4° | 0.0° |
| C13 | C23 | C25 | F26 | 105.1° | 180.0° |
| C13 | C23 | C25 | F27 | 132.3° | 60.0° |
| C23 | C13 | C12 | H6 | 179.8° | 180.0° |
| C23 | C13 | N14 | H7 | 44.4° | 0.1° |
| C13 | C23 | C24 | H23 | 179.6° | 179.8° |
| C11 | C10 | C24 | C23 | 0.3° | 0.1° |
| C11 | C10 | C24 | C09 | 179.8° | 179.7° |
| C11 | C10 | C09 | C29 | 43.8° | 130.3° |
| C11 | C10 | C09 | C08 | 136.3° | 49.7° |
| C10 | C11 | C12 | H6 | 179.8° | 179.9° |
| C11 | C10 | C24 | H23 | 179.7° | 179.7° |
| F28 | C25 | C23 | F26 | 118.7° | 120.0° |
| F28 | C25 | C23 | F27 | 118.8° | 120.0° |
| F28 | C25 | C23 | C24 | 165.5° | 120.0° |
| F28 | C25 | F26 | F27 | 110.5° | 120.0° |
| C25 | C23 | C24 | C10 | 179.5° | 180.0° |
| C23 | C25 | F26 | F27 | 128.3° | 120.0° |
| C25 | C23 | C24 | H23 | 0.5° | 0.2° |
| C23 | C24 | C10 | H23 | 180.0° | 179.8° |
| C23 | C24 | C10 | C09 | 179.9° | 179.7° |
| C24 | C23 | C25 | F26 | 75.7° | 0.0° |
| C24 | C23 | C25 | F27 | 46.8° | 120.0° |
| C24 | C10 | C09 | C29 | 136.4° | 50.1° |
| C24 | C10 | C09 | C08 | 43.5° | 130.0° |
| C24 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C09 | C29 | C08 | 179.9° | 179.9° |
| C10 | C09 | C29 | N30 | 180.0° | 180.0° |
| C10 | C09 | C08 | N31 | 179.9° | 180.0° |
| C10 | C09 | C08 | C05 | 1.1° | 0.3° |
| C09 | C10 | C11 | H5 | 0.0° | 0.4° |
| C09 | C10 | C24 | H23 | 0.2° | 0.1° |
| C10 | C09 | C29 | H24 | 0.0° | 0.1° |
| C09 | C29 | N30 | H24 | 180.0° | 180.0° |
| C09 | C29 | N30 | N31 | 0.1° | 0.0° |
| C29 | C09 | C08 | N31 | 0.2° | 0.0° |
| C29 | C09 | C08 | C05 | 179.0° | 179.8° |
| C09 | C29 | N30 | H25 | 179.9° | 180.0° |
| N30 | C29 | C09 | C08 | 0.1° | 0.0° |
| C29 | N30 | N31 | H25 | 180.0° | 180.0° |
| C29 | N30 | N31 | C08 | 0.3° | 0.0° |
| C09 | C08 | N31 | N30 | 0.3° | 0.0° |
| C09 | C08 | N31 | C05 | 179.2° | 179.7° |
| C09 | C08 | C05 | C06 | 36.2° | 34.7° |
| C09 | C08 | C05 | C04 | 143.8° | 145.3° |
| C08 | C09 | C29 | H24 | 180.0° | 180.0° |
| N30 | N31 | C08 | C05 | 179.5° | 179.7° |
| N31 | N30 | C29 | H24 | 179.9° | 180.0° |
| N31 | C08 | C05 | C06 | 142.6° | 145.0° |
| N31 | C08 | C05 | C04 | 37.4° | 35.0° |
| C08 | N31 | N30 | H25 | 179.7° | 180.0° |
| C08 | C05 | C06 | C07 | 180.0° | 179.8° |
| C08 | C05 | C06 | C04 | 180.0° | 180.0° |
| C08 | C05 | C04 | C03 | 179.9° | 180.0° |
| C08 | C05 | C04 | H2 | 0.1° | 0.0° |
| C08 | C05 | C06 | H3 | 0.0° | 0.2° |
| C07 | C06 | C05 | H3 | 180.0° | 179.6° |
| C06 | C07 | C01 | H4 | 180.0° | 179.5° |
| C07 | C06 | C05 | C04 | 0.0° | 0.2° |
| C06 | C07 | C01 | F02 | 180.0° | 179.7° |
| C06 | C07 | C01 | C03 | 0.0° | 0.5° |
| C05 | C06 | C07 | C01 | 0.1° | 0.4° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H2 | 179.9° | 180.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C07 | C01 | F02 | C03 | 180.0° | 179.8° |
| C07 | C01 | C03 | C04 | 0.1° | 0.2° |
| C07 | C01 | C03 | H1 | 179.9° | 179.8° |
| C01 | C07 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C01 | 0.1° | 0.0° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C05 | C04 | C03 | H1 | 179.9° | 179.9° |
| C04 | C05 | C06 | H3 | 180.0° | 179.8° |
| F02 | C01 | C03 | C04 | 179.9° | 180.0° |
| F02 | C01 | C03 | H1 | 0.1° | 0.0° |
| F02 | C01 | C07 | H4 | 0.0° | 0.2° |
| C01 | C03 | C04 | H1 | 180.0° | 180.0° |
| C01 | C03 | C04 | H2 | 179.9° | 180.0° |
| C03 | C01 | C07 | H4 | 180.0° | 180.0° |
| H1 | C03 | C04 | H2 | 0.1° | 0.0° |
| H3 | C06 | C07 | H4 | 0.0° | 0.5° |
| H5 | C11 | C12 | H6 | 0.2° | 0.1° |
| H7 | N14 | C15 | H8 | 61.1° | 119.9° |
| H7 | N14 | C15 | H9 | 179.0° | 120.1° |
| H8 | C15 | C16 | H10 | 138.0° | 180.0° |
| H8 | C15 | C16 | H11 | 18.2° | 60.0° |
| H9 | C15 | C16 | H10 | 104.1° | 60.0° |
| H9 | C15 | C16 | H11 | 136.0° | 180.0° |
| H13 | C18 | C19 | H15 | 34.7° | 58.4° |
| H13 | C18 | C19 | H16 | 84.2° | 178.4° |
| H14 | C18 | C19 | H15 | 153.2° | 61.7° |
| H14 | C18 | C19 | H16 | 34.3° | 58.3° |
| H15 | C19 | N20 | H17 | 61.4° | 56.9° |
| H16 | C19 | N20 | H17 | 57.5° | 63.2° |
| H17 | N20 | C21 | H19 | 87.0° | 56.8° |
| H17 | N20 | C21 | H20 | 31.7° | 63.2° |
| H19 | C21 | C22 | H21 | 23.9° | 61.7° |
| H19 | C21 | C22 | H22 | 141.6° | 58.4° |
| H20 | C21 | C22 | H21 | 94.8° | 58.4° |
| H20 | C21 | C22 | H22 | 22.8° | 178.5° |
| H24 | C29 | N30 | H25 | 0.1° | 0.0° |
