YGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | S20 | doub | 1.42Å | 1.43Å | |
| O22 | S20 | doub | 1.42Å | 1.42Å | |
| S20 | O21 | sing | 1.52Å | 1.42Å | |
| S20 | O19 | sing | 1.52Å | 1.71Å | |
| O19 | C02 | sing | 1.43Å | 1.35Å | |
| C02 | C01 | sing | 1.55Å | 1.57Å | |
| C02 | C03 | sing | 1.56Å | 1.63Å | |
| C01 | N05 | sing | 1.46Å | 1.44Å | |
| O17 | C03 | sing | 1.43Å | 1.39Å | |
| C03 | O18 | sing | 1.43Å | 1.39Å | |
| C03 | C04 | sing | 1.53Å | 1.60Å | |
| N16 | C06 | sing | 1.37Å | 1.40Å | |
| N05 | C06 | sing | 1.38Å | 1.41Å | |
| N05 | C04 | sing | 1.47Å | 1.42Å | |
| C06 | N07 | doub | 1.32Å | 1.30Å | |
| O15 | C14 | sing | 1.43Å | 1.41Å | |
| C04 | N12 | sing | 1.46Å | 1.49Å | |
| C04 | C09 | sing | 1.53Å | 1.57Å | |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| C14 | C08 | sing | 1.53Å | 1.53Å | |
| N12 | C11 | sing | 1.37Å | 1.42Å | |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| C09 | N10 | sing | 1.47Å | 1.48Å | |
| C11 | N10 | doub | 1.30Å | 1.33Å | |
| C11 | N13 | sing | 1.37Å | 1.38Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| O15 | H13 | sing | 0.97Å | 0.95Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | S20 | O22 | 116.4° | 123.2° |
| O23 | S20 | O21 | 115.8° | 106.4° |
| O23 | S20 | O19 | 100.4° | 106.4° |
| O22 | S20 | O21 | 117.1° | 106.4° |
| O22 | S20 | O19 | 102.4° | 106.4° |
| O21 | S20 | O19 | 100.3° | 107.2° |
| S20 | O21 | H16 | 109.5° | 114.0° |
| S20 | O19 | C02 | 125.0° | 114.0° |
| O19 | C02 | C01 | 115.0° | 110.9° |
| O19 | C02 | C03 | 111.5° | 111.0° |
| O19 | C02 | H3 | 111.5° | 110.8° |
| C01 | C02 | C03 | 102.1° | 102.0° |
| C02 | C01 | N05 | 98.2° | 105.6° |
| C02 | C01 | H1 | 112.2° | 110.2° |
| C02 | C01 | H2 | 112.2° | 110.3° |
| C01 | C02 | H3 | 108.4° | 110.9° |
| C02 | C03 | O17 | 114.4° | 111.0° |
| C02 | C03 | O18 | 113.4° | 110.9° |
| C02 | C03 | C04 | 104.3° | 102.1° |
| C03 | C02 | H3 | 107.8° | 110.9° |
| C01 | N05 | C06 | 124.5° | 129.4° |
| C01 | N05 | C04 | 112.4° | 109.2° |
| N05 | C01 | H1 | 112.2° | 110.2° |
| N05 | C01 | H2 | 112.2° | 110.2° |
| O17 | C03 | O18 | 106.4° | 110.8° |
| O17 | C03 | C04 | 111.3° | 111.0° |
| C03 | O17 | H14 | 109.5° | 114.0° |
| O18 | C03 | C04 | 106.9° | 110.9° |
| C03 | O18 | H15 | 109.5° | 114.0° |
| C03 | C04 | N05 | 99.3° | 107.4° |
| C03 | C04 | N12 | 113.4° | 112.0° |
| C03 | C04 | C09 | 119.1° | 113.5° |
| N16 | C06 | N05 | 114.5° | 123.6° |
| N16 | C06 | N07 | 119.6° | 123.6° |
| C06 | N16 | H11 | 120.0° | 120.0° |
| C06 | N16 | H12 | 120.0° | 120.0° |
| C06 | N05 | C04 | 122.9° | 121.3° |
| N05 | C06 | N07 | 125.9° | 112.8° |
| N05 | C04 | N12 | 106.7° | 110.9° |
| N05 | C04 | C09 | 116.5° | 109.2° |
| C06 | N07 | C08 | 119.7° | 118.0° |
| O15 | C14 | C08 | 107.8° | 109.4° |
| O15 | C14 | H6 | 109.9° | 109.5° |
| O15 | C14 | H7 | 109.9° | 109.5° |
| C14 | O15 | H13 | 109.5° | 114.0° |
| N12 | C04 | C09 | 101.6° | 103.9° |
| C04 | N12 | C11 | 108.3° | 108.0° |
| C04 | N12 | H8 | 125.9° | 126.0° |
| C04 | C09 | C08 | 114.1° | 110.5° |
| C04 | C09 | N10 | 107.8° | 103.9° |
| C04 | C09 | H5 | 111.0° | 110.4° |
| N07 | C08 | C14 | 109.2° | 108.9° |
| N07 | C08 | C09 | 120.4° | 112.1° |
| N07 | C08 | H4 | 108.6° | 109.0° |
| C14 | C08 | C09 | 102.9° | 108.9° |
| C14 | C08 | H4 | 107.7° | 108.9° |
| C08 | C14 | H6 | 109.9° | 109.5° |
| C08 | C14 | H7 | 109.9° | 109.5° |
| N12 | C11 | N10 | 115.5° | 114.2° |
| N12 | C11 | N13 | 121.4° | 123.0° |
| C11 | N12 | H8 | 125.9° | 126.0° |
| C08 | C09 | N10 | 100.1° | 110.5° |
| C09 | C08 | H4 | 107.4° | 108.9° |
| C08 | C09 | H5 | 111.1° | 110.4° |
| C09 | N10 | C11 | 106.8° | 109.9° |
| N10 | C09 | H5 | 112.3° | 111.1° |
| N10 | C11 | N13 | 123.0° | 122.9° |
| C11 | N13 | H9 | 120.0° | 120.0° |
| C11 | N13 | H10 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.4° | 110.1° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H9 | N13 | H10 | 120.0° | 120.0° |
| H11 | N16 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | S20 | O22 | O21 | 143.1° | 123.0° |
| O23 | S20 | O22 | O19 | 108.4° | 122.9° |
| O23 | S20 | O21 | O19 | 106.9° | 113.5° |
| O23 | S20 | O19 | C02 | 60.1° | 38.5° |
| O23 | S20 | O21 | H16 | 0.0° | 66.5° |
| O22 | S20 | O21 | O19 | 109.8° | 113.5° |
| O22 | S20 | O19 | C02 | 179.7° | 171.5° |
| O22 | S20 | O21 | H16 | 143.3° | 66.4° |
| O21 | S20 | O19 | C02 | 58.8° | 75.0° |
| S20 | O19 | C02 | C01 | 153.2° | 96.4° |
| S20 | O19 | C02 | C03 | 91.2° | 150.9° |
| S20 | O19 | C02 | H3 | 29.3° | 27.2° |
| O19 | S20 | O21 | H16 | 106.9° | 180.0° |
| O19 | C02 | C01 | C03 | 120.9° | 118.3° |
| O19 | C02 | C01 | H3 | 125.5° | 123.6° |
| O19 | C02 | C03 | H3 | 122.6° | 123.6° |
| O19 | C02 | C01 | N05 | 156.0° | 85.7° |
| O19 | C02 | C03 | O17 | 102.2° | 159.6° |
| O19 | C02 | C03 | O18 | 20.1° | 36.1° |
| O19 | C02 | C03 | C04 | 136.0° | 82.1° |
| O19 | C02 | C01 | H1 | 37.9° | 33.3° |
| O19 | C02 | C01 | H2 | 85.9° | 155.2° |
| C01 | C02 | C03 | H3 | 114.1° | 118.1° |
| C02 | C01 | N05 | H1 | 118.2° | 119.0° |
| C02 | C01 | N05 | H2 | 118.1° | 119.2° |
| C01 | C02 | C03 | O17 | 134.5° | 82.1° |
| C01 | C02 | C03 | O18 | 103.2° | 154.3° |
| C01 | C02 | C03 | C04 | 12.7° | 36.1° |
| C02 | C01 | N05 | C06 | 123.6° | 167.3° |
| C02 | C01 | N05 | C04 | 52.3° | 15.9° |
| C02 | C01 | H1 | H2 | 125.3° | 122.0° |
| C03 | C02 | C01 | N05 | 35.1° | 32.6° |
| C02 | C03 | O17 | O18 | 126.0° | 123.6° |
| C02 | C03 | O17 | C04 | 117.9° | 112.8° |
| C02 | C03 | O18 | C04 | 114.3° | 112.7° |
| C02 | C03 | C04 | N05 | 15.0° | 27.8° |
| C02 | C03 | C04 | N12 | 97.9° | 94.1° |
| C02 | C03 | C04 | C09 | 142.5° | 148.6° |
| C03 | C02 | C01 | H1 | 83.0° | 151.6° |
| C03 | C02 | C01 | H2 | 153.3° | 86.6° |
| C02 | C03 | O17 | H14 | 180.0° | 61.4° |
| C02 | C03 | O18 | H15 | 180.0° | 61.5° |
| C01 | N05 | C04 | C03 | 43.3° | 7.8° |
| C01 | N05 | C06 | N16 | 4.3° | 50.7° |
| C01 | N05 | C06 | C04 | 175.5° | 176.5° |
| C01 | N05 | C06 | N07 | 177.5° | 129.3° |
| C01 | N05 | C04 | N12 | 74.7° | 114.8° |
| C01 | N05 | C04 | C09 | 172.6° | 131.3° |
| N05 | C01 | H1 | H2 | 125.3° | 121.9° |
| N05 | C01 | C02 | H3 | 78.5° | 150.7° |
| O17 | C03 | O18 | C04 | 119.0° | 123.7° |
| O17 | C03 | C04 | N05 | 108.9° | 90.4° |
| O17 | C03 | C04 | N12 | 138.2° | 147.7° |
| O17 | C03 | C04 | C09 | 18.7° | 30.3° |
| O17 | C03 | C02 | H3 | 20.4° | 36.0° |
| O17 | C03 | O18 | H15 | 53.4° | 62.2° |
| O18 | C03 | C04 | N05 | 135.3° | 146.0° |
| O18 | C03 | C04 | N12 | 22.4° | 24.1° |
| O18 | C03 | C04 | C09 | 97.2° | 93.2° |
| O18 | C03 | C02 | H3 | 142.8° | 87.6° |
| O18 | C03 | O17 | H14 | 54.0° | 62.2° |
| C03 | C04 | N05 | C06 | 132.7° | 169.3° |
| C03 | C04 | N05 | N12 | 118.0° | 122.6° |
| C03 | C04 | N05 | C09 | 129.3° | 123.5° |
| C03 | C04 | N12 | C09 | 129.1° | 122.9° |
| C03 | C04 | N12 | C11 | 128.4° | 126.1° |
| C03 | C04 | C09 | C08 | 126.2° | 116.3° |
| C03 | C04 | C09 | N10 | 123.6° | 125.2° |
| C04 | C03 | C02 | H3 | 101.4° | 154.3° |
| C03 | C04 | C09 | H5 | 0.3° | 6.0° |
| C03 | C04 | N12 | H8 | 51.7° | 53.9° |
| C04 | C03 | O17 | H14 | 62.1° | 174.2° |
| C04 | C03 | O18 | H15 | 65.6° | 174.2° |
| N16 | C06 | N05 | N07 | 178.2° | 179.9° |
| N16 | C06 | N05 | C04 | 179.9° | 132.8° |
| N16 | C06 | N07 | C08 | 179.2° | 175.6° |
| C06 | N16 | H11 | H12 | 180.0° | 180.0° |
| C06 | N05 | C04 | N12 | 109.3° | 68.1° |
| C06 | N05 | C04 | C09 | 3.4° | 45.8° |
| N05 | C06 | N07 | C08 | 2.6° | 4.5° |
| C06 | N05 | C01 | H1 | 118.2° | 48.2° |
| C06 | N05 | C01 | H2 | 5.5° | 73.5° |
| N05 | C06 | N16 | H11 | 178.3° | 179.9° |
| N05 | C06 | N16 | H12 | 1.7° | 0.0° |
| C04 | N05 | C06 | N07 | 1.9° | 47.1° |
| N05 | C04 | N12 | C09 | 122.5° | 117.1° |
| N05 | C04 | N12 | C11 | 123.3° | 114.0° |
| N05 | C04 | C09 | C08 | 7.1° | 3.4° |
| N05 | C04 | C09 | N10 | 117.3° | 115.1° |
| C04 | N05 | C01 | H1 | 65.8° | 134.9° |
| C04 | N05 | C01 | H2 | 170.4° | 103.3° |
| N05 | C04 | C09 | H5 | 119.3° | 125.8° |
| N05 | C04 | N12 | H8 | 56.7° | 66.0° |
| C06 | N07 | C08 | C14 | 120.6° | 70.1° |
| C06 | N07 | C08 | C09 | 2.1° | 50.5° |
| C06 | N07 | C08 | H4 | 122.2° | 171.1° |
| N07 | C06 | N16 | H11 | 0.0° | 0.0° |
| N07 | C06 | N16 | H12 | 180.0° | 180.0° |
| O15 | C14 | C08 | N07 | 64.7° | 63.7° |
| O15 | C14 | C08 | H6 | 119.8° | 120.0° |
| O15 | C14 | C08 | H7 | 119.7° | 120.0° |
| O15 | C14 | C08 | C09 | 64.3° | 173.7° |
| O15 | C14 | C08 | H4 | 177.6° | 55.1° |
| O15 | C14 | H6 | H7 | 120.7° | 120.0° |
| C04 | N12 | C11 | H8 | 180.0° | 180.0° |
| N12 | C04 | C09 | C08 | 108.4° | 121.7° |
| N12 | C04 | C09 | N10 | 1.8° | 3.3° |
| C04 | N12 | C11 | N10 | 0.7° | 1.8° |
| C04 | N12 | C11 | N13 | 179.7° | 178.3° |
| N12 | C04 | C09 | H5 | 125.2° | 115.9° |
| C04 | C09 | C08 | N07 | 6.7° | 46.5° |
| C04 | C09 | C08 | C14 | 128.4° | 74.1° |
| C09 | C04 | N12 | C11 | 0.8° | 3.1° |
| C04 | C09 | C08 | N10 | 114.8° | 114.4° |
| C04 | C09 | C08 | H5 | 126.4° | 122.4° |
| C04 | C09 | N10 | H5 | 122.5° | 118.7° |
| C04 | C09 | N10 | C11 | 2.3° | 2.4° |
| C04 | C09 | C08 | H4 | 118.1° | 167.2° |
| C09 | C04 | N12 | H8 | 179.2° | 176.9° |
| N07 | C08 | C14 | C09 | 129.0° | 122.6° |
| N07 | C08 | C14 | H4 | 117.7° | 118.8° |
| N07 | C08 | C09 | H4 | 124.9° | 120.7° |
| N07 | C08 | C09 | N10 | 121.5° | 67.9° |
| N07 | C08 | C09 | H5 | 119.6° | 168.9° |
| N07 | C08 | C14 | H6 | 55.1° | 56.3° |
| N07 | C08 | C14 | H7 | 175.6° | 176.3° |
| C14 | C08 | C09 | H4 | 113.5° | 118.7° |
| C14 | C08 | C09 | N10 | 116.8° | 171.5° |
| C14 | C08 | C09 | H5 | 2.0° | 48.2° |
| C08 | C14 | H6 | H7 | 120.8° | 120.1° |
| C08 | C14 | O15 | H13 | 180.0° | 180.0° |
| N12 | C11 | N10 | C09 | 1.9° | 0.5° |
| N12 | C11 | N10 | N13 | 179.0° | 179.9° |
| N12 | C11 | N13 | H9 | 178.9° | 179.9° |
| N12 | C11 | N13 | H10 | 1.1° | 0.1° |
| C08 | C09 | N10 | H5 | 117.9° | 122.8° |
| C08 | C09 | N10 | C11 | 117.3° | 120.9° |
| C09 | C08 | C14 | H6 | 175.9° | 66.3° |
| C09 | C08 | C14 | H7 | 55.4° | 53.7° |
| C09 | N10 | C11 | N13 | 179.1° | 179.4° |
| N10 | C09 | C08 | H4 | 3.3° | 52.8° |
| C11 | N10 | C09 | H5 | 124.8° | 116.3° |
| N10 | C11 | N12 | H8 | 179.3° | 178.2° |
| N10 | C11 | N13 | H9 | 0.0° | 0.1° |
| N10 | C11 | N13 | H10 | 180.0° | 180.0° |
| N13 | C11 | N12 | H8 | 0.4° | 1.7° |
| C11 | N13 | H9 | H10 | 180.0° | 180.0° |
| H1 | C01 | C02 | H3 | 163.4° | 90.2° |
| H2 | C01 | C02 | H3 | 39.7° | 31.6° |
| H4 | C08 | C09 | H5 | 115.5° | 70.5° |
| H4 | C08 | C14 | H6 | 62.7° | 175.0° |
| H4 | C08 | C14 | H7 | 57.8° | 64.9° |
| H6 | C14 | O15 | H13 | 60.3° | 60.0° |
| H7 | C14 | O15 | H13 | 60.2° | 60.0° |
