U44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C28 | sing | 1.53Å | 1.51Å | |
| O7 | C26 | doub | 1.21Å | 1.23Å | |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | O8 | sing | 1.43Å | 1.43Å | |
| C31 | C28 | sing | 1.53Å | 1.50Å | |
| C26 | N6 | sing | 1.35Å | 1.38Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| N6 | C25 | sing | 1.47Å | 1.45Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | N5 | sing | 1.35Å | 1.38Å | |
| C23 | O6 | doub | 1.21Å | 1.23Å | |
| N5 | C22 | sing | 1.47Å | 1.44Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | S2 | sing | 1.81Å | 1.82Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| S2 | H7 | sing | 1.34Å | 1.30Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| O8 | H13 | sing | 0.97Å | 0.95Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C28 | C27 | 111.6° | 109.4° |
| C30 | C28 | C31 | 103.8° | 109.5° |
| C30 | C28 | C29 | 110.6° | 109.5° |
| C28 | C30 | H17 | 109.5° | 109.5° |
| C28 | C30 | H18 | 109.5° | 109.5° |
| C28 | C30 | H19 | 109.4° | 109.5° |
| O7 | C26 | C27 | 121.3° | 120.0° |
| O7 | C26 | N6 | 125.6° | 120.0° |
| C26 | C27 | C28 | 113.2° | 109.5° |
| C26 | C27 | O8 | 106.4° | 109.5° |
| C27 | C26 | N6 | 113.1° | 120.0° |
| C26 | C27 | H12 | 108.4° | 109.4° |
| C28 | C27 | O8 | 111.1° | 109.5° |
| C27 | C28 | C31 | 109.5° | 109.5° |
| C27 | C28 | C29 | 114.1° | 109.4° |
| C28 | C27 | H12 | 108.1° | 109.5° |
| O8 | C27 | H12 | 109.5° | 109.5° |
| C27 | O8 | H13 | 109.5° | 114.0° |
| C31 | C28 | C29 | 106.6° | 109.5° |
| C28 | C31 | H20 | 109.5° | 109.5° |
| C28 | C31 | H21 | 109.5° | 109.5° |
| C28 | C31 | H22 | 109.5° | 109.4° |
| C26 | N6 | C25 | 123.3° | 120.0° |
| C26 | N6 | H11 | 118.3° | 120.0° |
| C28 | C29 | H14 | 109.5° | 109.5° |
| C28 | C29 | H15 | 109.5° | 109.4° |
| C28 | C29 | H16 | 109.5° | 109.5° |
| N6 | C25 | C24 | 112.2° | 109.5° |
| N6 | C25 | H9 | 108.8° | 109.4° |
| N6 | C25 | H10 | 108.8° | 109.5° |
| C25 | N6 | H11 | 118.4° | 120.0° |
| C25 | C24 | C23 | 110.1° | 109.5° |
| C25 | C24 | H5 | 109.3° | 109.5° |
| C25 | C24 | H6 | 109.3° | 109.5° |
| C24 | C25 | H9 | 108.8° | 109.4° |
| C24 | C25 | H10 | 108.8° | 109.5° |
| C24 | C23 | N5 | 111.4° | 120.0° |
| C24 | C23 | O6 | 123.4° | 120.0° |
| C23 | C24 | H5 | 109.3° | 109.4° |
| C23 | C24 | H6 | 109.3° | 109.5° |
| N5 | C23 | O6 | 125.2° | 120.0° |
| C23 | N5 | C22 | 118.4° | 120.0° |
| C23 | N5 | H8 | 120.8° | 120.0° |
| N5 | C22 | C21 | 114.2° | 109.4° |
| N5 | C22 | H3 | 108.3° | 109.4° |
| N5 | C22 | H4 | 108.3° | 109.5° |
| C22 | N5 | H8 | 120.8° | 120.0° |
| C22 | C21 | S2 | 109.6° | 109.5° |
| C22 | C21 | H1 | 109.4° | 109.5° |
| C22 | C21 | H2 | 109.4° | 109.5° |
| C21 | C22 | H3 | 108.3° | 109.4° |
| C21 | C22 | H4 | 108.3° | 109.5° |
| S2 | C21 | H1 | 109.5° | 109.5° |
| S2 | C21 | H2 | 109.4° | 109.4° |
| C21 | S2 | H7 | 102.0° | 103.0° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.4° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H9 | C25 | H10 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H14 | C29 | H16 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.4° |
| H17 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.4° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.4° | 109.5° |
| H20 | C31 | H22 | 109.5° | 109.4° |
| H21 | C31 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C28 | C27 | C26 | 66.5° | 174.0° |
| C30 | C28 | C27 | C31 | 114.4° | 120.0° |
| C30 | C28 | C27 | C29 | 126.2° | 120.0° |
| C30 | C28 | C27 | O8 | 173.8° | 54.0° |
| C30 | C28 | C31 | C29 | 116.8° | 120.1° |
| C30 | C28 | C27 | H12 | 53.6° | 66.0° |
| C30 | C28 | C29 | H14 | 180.0° | 59.9° |
| C30 | C28 | C29 | H15 | 60.0° | 60.1° |
| C30 | C28 | C29 | H16 | 60.0° | 180.0° |
| C28 | C30 | H17 | H18 | 120.0° | 120.0° |
| C28 | C30 | H17 | H19 | 120.0° | 120.0° |
| C28 | C30 | H18 | H19 | 120.0° | 120.0° |
| C30 | C28 | C31 | H20 | 180.0° | 55.4° |
| C30 | C28 | C31 | H21 | 60.0° | 64.6° |
| C30 | C28 | C31 | H22 | 60.0° | 175.4° |
| O7 | C26 | C27 | N6 | 179.3° | 180.0° |
| O7 | C26 | C27 | C28 | 78.0° | 71.8° |
| O7 | C26 | C27 | O8 | 159.6° | 168.2° |
| O7 | C26 | N6 | C25 | 7.3° | 5.2° |
| O7 | C26 | N6 | H11 | 172.6° | 174.9° |
| O7 | C26 | C27 | H12 | 41.9° | 48.2° |
| C26 | C27 | C28 | O8 | 119.7° | 120.0° |
| C26 | C27 | C28 | H12 | 120.1° | 120.0° |
| C26 | C27 | O8 | H12 | 116.9° | 120.0° |
| C26 | C27 | C28 | C31 | 179.1° | 66.0° |
| C26 | C27 | C28 | C29 | 59.7° | 54.0° |
| C27 | C26 | N6 | C25 | 171.9° | 174.8° |
| C27 | C26 | N6 | H11 | 8.1° | 5.1° |
| C26 | C27 | O8 | H13 | 180.0° | 60.0° |
| C28 | C27 | O8 | H12 | 119.4° | 120.0° |
| C27 | C28 | C31 | C29 | 123.9° | 120.0° |
| C28 | C27 | C26 | N6 | 101.3° | 108.3° |
| C28 | C27 | O8 | H13 | 56.3° | 60.0° |
| C27 | C28 | C29 | H14 | 53.2° | 60.0° |
| C27 | C28 | C29 | H15 | 173.2° | 180.0° |
| C27 | C28 | C29 | H16 | 66.8° | 60.1° |
| C27 | C28 | C30 | H17 | 180.0° | 60.0° |
| C27 | C28 | C30 | H18 | 60.0° | 60.0° |
| C27 | C28 | C30 | H19 | 60.0° | 180.0° |
| C27 | C28 | C31 | H20 | 60.7° | 175.4° |
| C27 | C28 | C31 | H21 | 59.3° | 55.3° |
| C27 | C28 | C31 | H22 | 179.3° | 64.7° |
| O8 | C27 | C28 | C31 | 59.4° | 174.0° |
| O8 | C27 | C26 | N6 | 21.1° | 11.8° |
| O8 | C27 | C28 | C29 | 60.0° | 66.0° |
| C31 | C28 | C27 | H12 | 60.8° | 54.0° |
| C31 | C28 | C29 | H14 | 67.8° | 180.0° |
| C31 | C28 | C29 | H15 | 52.2° | 60.0° |
| C31 | C28 | C29 | H16 | 172.2° | 59.9° |
| C31 | C28 | C30 | H17 | 62.2° | 180.0° |
| C31 | C28 | C30 | H18 | 57.8° | 60.0° |
| C31 | C28 | C30 | H19 | 177.8° | 60.0° |
| C28 | C31 | H20 | H21 | 120.0° | 120.0° |
| C28 | C31 | H20 | H22 | 120.0° | 119.9° |
| C28 | C31 | H21 | H22 | 120.0° | 120.0° |
| C26 | N6 | C25 | H11 | 180.0° | 179.9° |
| C26 | N6 | C25 | C24 | 88.6° | 180.0° |
| C26 | N6 | C25 | H9 | 31.8° | 60.1° |
| C26 | N6 | C25 | H10 | 151.0° | 60.0° |
| N6 | C26 | C27 | H12 | 138.8° | 131.7° |
| C29 | C28 | C27 | H12 | 179.8° | 174.0° |
| C28 | C29 | H14 | H15 | 120.0° | 119.9° |
| C28 | C29 | H14 | H16 | 120.0° | 120.1° |
| C28 | C29 | H15 | H16 | 120.0° | 120.0° |
| C29 | C28 | C30 | H17 | 51.8° | 59.9° |
| C29 | C28 | C30 | H18 | 171.9° | 180.0° |
| C29 | C28 | C30 | H19 | 68.2° | 60.0° |
| C29 | C28 | C31 | H20 | 63.2° | 64.7° |
| C29 | C28 | C31 | H21 | 176.8° | 175.3° |
| C29 | C28 | C31 | H22 | 56.8° | 55.3° |
| N6 | C25 | C24 | H9 | 120.4° | 119.9° |
| N6 | C25 | C24 | H10 | 120.4° | 120.0° |
| N6 | C25 | C24 | C23 | 68.9° | 180.0° |
| N6 | C25 | C24 | H5 | 51.2° | 60.1° |
| N6 | C25 | C24 | H6 | 171.0° | 60.0° |
| N6 | C25 | H9 | H10 | 118.7° | 120.0° |
| C25 | C24 | C23 | H5 | 120.1° | 120.0° |
| C25 | C24 | C23 | H6 | 120.1° | 120.0° |
| C25 | C24 | C23 | N5 | 137.2° | 180.0° |
| C25 | C24 | C23 | O6 | 44.1° | 0.0° |
| C25 | C24 | H5 | H6 | 119.7° | 120.0° |
| C24 | C25 | H9 | H10 | 118.7° | 120.0° |
| C24 | C25 | N6 | H11 | 91.4° | 0.1° |
| C24 | C23 | N5 | O6 | 178.6° | 180.0° |
| C24 | C23 | N5 | C22 | 161.6° | 180.0° |
| C23 | C24 | H5 | H6 | 119.7° | 120.0° |
| C24 | C23 | N5 | H8 | 18.4° | 0.1° |
| C23 | C24 | C25 | H9 | 170.6° | 60.1° |
| C23 | C24 | C25 | H10 | 51.5° | 60.0° |
| C23 | N5 | C22 | H8 | 180.0° | 179.9° |
| C23 | N5 | C22 | C21 | 153.8° | 180.0° |
| C23 | N5 | C22 | H3 | 85.5° | 60.1° |
| C23 | N5 | C22 | H4 | 33.1° | 60.0° |
| N5 | C23 | C24 | H5 | 17.2° | 60.0° |
| N5 | C23 | C24 | H6 | 102.7° | 60.0° |
| O6 | C23 | N5 | C22 | 17.0° | 0.0° |
| O6 | C23 | C24 | H5 | 164.2° | 120.0° |
| O6 | C23 | C24 | H6 | 75.9° | 120.0° |
| O6 | C23 | N5 | H8 | 163.0° | 180.0° |
| N5 | C22 | C21 | H3 | 120.7° | 119.9° |
| N5 | C22 | C21 | H4 | 120.7° | 120.0° |
| N5 | C22 | C21 | S2 | 71.9° | 180.0° |
| N5 | C22 | C21 | H1 | 168.1° | 60.0° |
| N5 | C22 | C21 | H2 | 48.1° | 60.1° |
| N5 | C22 | H3 | H4 | 117.9° | 120.0° |
| C22 | C21 | S2 | H1 | 120.0° | 120.0° |
| C22 | C21 | S2 | H2 | 120.0° | 120.0° |
| C22 | C21 | H1 | H2 | 119.9° | 120.0° |
| C21 | C22 | H3 | H4 | 117.8° | 120.1° |
| C22 | C21 | S2 | H7 | 180.0° | 180.0° |
| C21 | C22 | N5 | H8 | 26.2° | 0.1° |
| S2 | C21 | H1 | H2 | 120.0° | 120.0° |
| S2 | C21 | C22 | H3 | 48.8° | 60.1° |
| S2 | C21 | C22 | H4 | 167.4° | 60.0° |
| H1 | C21 | C22 | H3 | 71.2° | 59.9° |
| H1 | C21 | C22 | H4 | 47.4° | 180.0° |
| H1 | C21 | S2 | H7 | 60.0° | 60.0° |
| H2 | C21 | C22 | H3 | 168.8° | 180.0° |
| H2 | C21 | C22 | H4 | 72.6° | 60.0° |
| H2 | C21 | S2 | H7 | 60.0° | 60.0° |
| H3 | C22 | N5 | H8 | 94.5° | 120.0° |
| H4 | C22 | N5 | H8 | 146.9° | 120.0° |
| H5 | C24 | C25 | H9 | 69.3° | 180.0° |
| H5 | C24 | C25 | H10 | 171.6° | 60.0° |
| H6 | C24 | C25 | H9 | 50.6° | 60.0° |
| H6 | C24 | C25 | H10 | 68.6° | 180.0° |
| H9 | C25 | N6 | H11 | 148.2° | 120.0° |
| H10 | C25 | N6 | H11 | 29.0° | 120.0° |
| H12 | C27 | O8 | H13 | 63.1° | 180.0° |
| H14 | C29 | H15 | H16 | 120.0° | 120.0° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
| H20 | C31 | H21 | H22 | 120.0° | 120.0° |
