YGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C11 | sing | 1.38Å | 1.38Å | |
| N10 | C11 | doub | 1.30Å | 1.32Å | |
| N10 | C09 | sing | 1.47Å | 1.47Å | |
| C11 | N12 | sing | 1.37Å | 1.43Å | |
| C08 | C09 | sing | 1.52Å | 1.55Å | |
| C08 | C14 | sing | 1.53Å | 1.57Å | |
| C08 | N07 | sing | 1.47Å | 1.48Å | |
| C09 | C04 | sing | 1.53Å | 1.59Å | |
| N12 | C04 | sing | 1.47Å | 1.50Å | |
| C14 | O15 | sing | 1.45Å | 1.45Å | |
| N07 | C06 | doub | 1.32Å | 1.29Å | |
| N18 | C16 | sing | 1.35Å | 1.40Å | |
| C04 | N05 | sing | 1.47Å | 1.42Å | |
| C04 | C03 | sing | 1.53Å | 1.59Å | |
| C06 | N05 | sing | 1.38Å | 1.43Å | |
| C06 | N19 | sing | 1.38Å | 1.43Å | |
| N05 | C01 | sing | 1.46Å | 1.44Å | |
| O15 | C16 | sing | 1.35Å | 1.41Å | |
| O21 | C03 | sing | 1.43Å | 1.39Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C03 | O20 | sing | 1.43Å | 1.38Å | |
| C03 | C02 | sing | 1.55Å | 1.63Å | |
| C01 | C02 | sing | 1.55Å | 1.60Å | |
| C02 | O22 | sing | 1.43Å | 1.37Å | |
| O22 | S23 | sing | 1.52Å | 1.73Å | |
| O24 | S23 | doub | 1.42Å | 1.43Å | |
| S23 | O25 | doub | 1.42Å | 1.43Å | |
| S23 | O26 | sing | 1.52Å | 1.44Å | |
| 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 | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å | |
| O26 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C11 | N10 | 121.6° | 122.9° |
| N13 | C11 | N12 | 123.6° | 122.9° |
| C11 | N13 | H9 | 120.0° | 120.0° |
| C11 | N13 | H10 | 120.0° | 120.0° |
| C11 | N10 | C09 | 107.2° | 109.9° |
| N10 | C11 | N12 | 114.7° | 114.2° |
| N10 | C09 | C08 | 100.3° | 110.6° |
| N10 | C09 | C04 | 108.8° | 103.9° |
| N10 | C09 | H5 | 112.1° | 110.9° |
| C11 | N12 | C04 | 109.5° | 108.0° |
| C11 | N12 | H8 | 125.2° | 126.0° |
| C09 | C08 | C14 | 100.9° | 108.9° |
| C09 | C08 | N07 | 122.1° | 112.1° |
| C08 | C09 | C04 | 114.0° | 110.6° |
| C09 | C08 | H4 | 108.5° | 109.0° |
| C08 | C09 | H5 | 111.0° | 110.3° |
| C14 | C08 | N07 | 106.8° | 108.9° |
| C08 | C14 | O15 | 106.4° | 109.5° |
| C14 | C08 | H4 | 108.2° | 108.9° |
| C08 | C14 | H6 | 110.2° | 109.5° |
| C08 | C14 | H7 | 110.2° | 109.4° |
| C08 | N07 | C06 | 118.6° | 118.0° |
| N07 | C08 | H4 | 109.4° | 108.9° |
| C09 | C04 | N12 | 99.6° | 103.9° |
| C09 | C04 | N05 | 115.3° | 109.1° |
| C09 | C04 | C03 | 122.5° | 113.3° |
| C04 | C09 | H5 | 110.4° | 110.3° |
| N12 | C04 | N05 | 104.9° | 110.6° |
| N12 | C04 | C03 | 111.1° | 111.9° |
| C04 | N12 | H8 | 125.3° | 126.0° |
| C14 | O15 | C16 | 118.6° | 116.9° |
| O15 | C14 | H6 | 110.3° | 109.5° |
| O15 | C14 | H7 | 110.2° | 109.5° |
| N07 | C06 | N05 | 125.1° | 113.1° |
| N07 | C06 | N19 | 120.6° | 123.5° |
| N18 | C16 | O15 | 114.8° | 119.9° |
| N18 | C16 | O17 | 122.8° | 120.0° |
| C16 | N18 | H11 | 120.0° | 119.9° |
| C16 | N18 | H12 | 120.0° | 120.0° |
| N05 | C04 | C03 | 102.4° | 108.0° |
| C04 | N05 | C06 | 124.7° | 121.7° |
| C04 | N05 | C01 | 114.1° | 108.4° |
| C04 | C03 | O21 | 109.1° | 110.8° |
| C04 | C03 | O20 | 109.0° | 110.6° |
| C04 | C03 | C02 | 102.2° | 103.5° |
| N05 | C06 | N19 | 114.3° | 123.4° |
| C06 | N05 | C01 | 121.2° | 129.8° |
| C06 | N19 | H13 | 120.0° | 120.0° |
| C06 | N19 | H14 | 120.0° | 120.0° |
| N05 | C01 | C02 | 96.3° | 103.8° |
| N05 | C01 | H1 | 112.7° | 110.6° |
| N05 | C01 | H2 | 112.6° | 110.6° |
| O15 | C16 | O17 | 122.4° | 120.1° |
| O21 | C03 | O20 | 105.3° | 110.5° |
| O21 | C03 | C02 | 115.6° | 110.6° |
| C03 | O21 | H16 | 109.5° | 114.0° |
| O20 | C03 | C02 | 115.5° | 110.6° |
| C03 | O20 | H15 | 109.5° | 114.0° |
| C03 | C02 | C01 | 103.9° | 101.9° |
| C03 | C02 | O22 | 113.0° | 110.9° |
| C03 | C02 | H3 | 107.8° | 111.0° |
| C01 | C02 | O22 | 112.4° | 110.9° |
| C02 | C01 | H1 | 112.6° | 110.6° |
| C02 | C01 | H2 | 112.6° | 110.5° |
| C01 | C02 | H3 | 108.1° | 111.0° |
| C02 | O22 | S23 | 125.4° | 114.0° |
| O22 | C02 | H3 | 111.2° | 110.8° |
| O22 | S23 | O24 | 96.6° | 106.4° |
| O22 | S23 | O25 | 106.4° | 106.4° |
| O22 | S23 | O26 | 99.8° | 107.3° |
| O24 | S23 | O25 | 117.4° | 123.1° |
| O24 | S23 | O26 | 118.4° | 106.4° |
| O25 | S23 | O26 | 113.8° | 106.4° |
| S23 | O26 | H17 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 110.5° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H9 | N13 | H10 | 120.0° | 120.1° |
| H11 | N18 | H12 | 120.0° | 120.1° |
| H13 | N19 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C11 | N10 | N12 | 177.0° | 180.0° |
| N13 | C11 | N10 | C09 | 179.2° | 179.3° |
| N13 | C11 | N12 | C04 | 179.9° | 178.1° |
| N13 | C11 | N12 | H8 | 0.1° | 2.0° |
| C11 | N13 | H9 | H10 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 116.7° | 121.5° |
| C11 | N10 | C09 | C04 | 3.2° | 2.8° |
| N10 | C11 | N12 | C04 | 2.9° | 1.9° |
| C11 | N10 | C09 | H5 | 125.5° | 115.8° |
| N10 | C11 | N12 | H8 | 177.1° | 178.0° |
| N10 | C11 | N13 | H9 | 0.0° | 179.9° |
| N10 | C11 | N13 | H10 | 180.0° | 0.0° |
| C09 | N10 | C11 | N12 | 3.8° | 0.7° |
| N10 | C09 | C08 | C04 | 116.1° | 114.5° |
| N10 | C09 | C08 | H5 | 118.6° | 123.1° |
| N10 | C09 | C08 | C14 | 128.4° | 171.6° |
| N10 | C09 | C08 | N07 | 113.7° | 67.8° |
| N10 | C09 | C04 | H5 | 123.4° | 119.0° |
| N10 | C09 | C04 | N12 | 1.5° | 3.7° |
| N10 | C09 | C04 | N05 | 113.1° | 114.4° |
| N10 | C09 | C04 | C03 | 121.3° | 125.3° |
| N10 | C09 | C08 | H4 | 14.8° | 52.8° |
| C11 | N12 | C04 | C09 | 0.6° | 3.5° |
| C11 | N12 | C04 | H8 | 180.0° | 179.9° |
| C11 | N12 | C04 | N05 | 118.9° | 113.5° |
| C11 | N12 | C04 | C03 | 131.2° | 126.0° |
| N12 | C11 | N13 | H9 | 176.8° | 0.1° |
| N12 | C11 | N13 | H10 | 3.2° | 180.0° |
| C09 | C08 | C14 | N07 | 128.5° | 122.6° |
| C09 | C08 | C14 | H4 | 113.8° | 118.8° |
| C09 | C08 | N07 | H4 | 128.1° | 120.6° |
| C08 | C09 | C04 | H5 | 125.7° | 122.3° |
| C08 | C09 | C04 | N12 | 109.5° | 122.4° |
| C09 | C08 | C14 | O15 | 50.8° | 175.0° |
| C09 | C08 | N07 | C06 | 4.8° | 50.2° |
| C08 | C09 | C04 | N05 | 2.2° | 4.3° |
| C08 | C09 | C04 | C03 | 127.7° | 116.0° |
| C09 | C08 | C14 | H6 | 68.7° | 65.0° |
| C09 | C08 | C14 | H7 | 170.4° | 55.0° |
| C14 | C08 | N07 | H4 | 116.9° | 118.7° |
| C14 | C08 | C09 | C04 | 115.6° | 73.9° |
| C08 | C14 | O15 | H6 | 119.5° | 120.0° |
| C08 | C14 | O15 | H7 | 119.5° | 120.0° |
| C14 | C08 | N07 | C06 | 110.2° | 70.5° |
| C08 | C14 | O15 | C16 | 143.6° | 180.0° |
| C14 | C08 | C09 | H5 | 9.8° | 48.5° |
| C08 | C14 | H6 | H7 | 121.4° | 120.0° |
| N07 | C08 | C09 | C04 | 2.4° | 46.8° |
| N07 | C08 | C14 | O15 | 77.7° | 62.4° |
| C08 | N07 | C06 | N05 | 2.4° | 4.5° |
| C08 | N07 | C06 | N19 | 178.4° | 175.5° |
| N07 | C08 | C09 | H5 | 127.7° | 169.1° |
| N07 | C08 | C14 | H6 | 162.8° | 57.6° |
| N07 | C08 | C14 | H7 | 41.8° | 177.6° |
| C09 | C04 | N12 | N05 | 119.6° | 117.0° |
| C09 | C04 | N12 | C03 | 130.5° | 122.6° |
| C09 | C04 | N05 | C03 | 135.4° | 123.5° |
| C09 | C04 | N05 | C06 | 4.8° | 44.6° |
| C09 | C04 | N05 | C01 | 174.6° | 132.8° |
| C09 | C04 | C03 | O21 | 96.1° | 135.5° |
| C09 | C04 | C03 | O20 | 18.4° | 12.6° |
| C09 | C04 | C03 | C02 | 141.1° | 106.0° |
| C04 | C09 | C08 | H4 | 130.9° | 167.3° |
| C09 | C04 | N12 | H8 | 179.4° | 176.5° |
| N12 | C04 | N05 | C03 | 116.1° | 122.7° |
| N12 | C04 | N05 | C06 | 103.6° | 69.2° |
| N12 | C04 | N05 | C01 | 76.9° | 113.4° |
| N12 | C04 | C03 | O21 | 21.2° | 18.4° |
| N12 | C04 | C03 | O20 | 135.7° | 104.5° |
| N12 | C04 | C03 | C02 | 101.6° | 137.0° |
| N12 | C04 | C09 | H5 | 124.8° | 115.3° |
| C14 | O15 | C16 | N18 | 32.1° | 180.0° |
| C14 | O15 | C16 | O17 | 150.3° | 0.0° |
| O15 | C14 | C08 | H4 | 164.6° | 56.2° |
| O15 | C14 | H6 | H7 | 121.4° | 120.0° |
| N07 | C06 | N05 | C04 | 2.7° | 46.4° |
| N07 | C06 | N05 | N19 | 179.3° | 179.9° |
| N07 | C06 | N05 | C01 | 176.7° | 130.4° |
| C06 | N07 | C08 | H4 | 132.9° | 170.9° |
| N07 | C06 | N19 | H13 | 0.0° | 179.9° |
| N07 | C06 | N19 | H14 | 180.0° | 0.0° |
| N18 | C16 | O15 | O17 | 177.5° | 180.0° |
| C16 | N18 | H11 | H12 | 180.0° | 179.9° |
| C04 | N05 | C06 | C01 | 179.4° | 176.8° |
| C04 | N05 | C06 | N19 | 176.6° | 133.5° |
| N05 | C04 | C03 | O21 | 132.7° | 103.6° |
| N05 | C04 | C03 | O20 | 112.7° | 133.5° |
| N05 | C04 | C03 | C02 | 9.9° | 15.0° |
| C04 | N05 | C01 | C02 | 48.9° | 29.8° |
| C04 | N05 | C01 | H1 | 166.6° | 88.9° |
| C04 | N05 | C01 | H2 | 68.9° | 148.3° |
| N05 | C04 | C09 | H5 | 123.5° | 126.7° |
| N05 | C04 | N12 | H8 | 61.1° | 66.5° |
| C03 | C04 | N05 | C06 | 140.2° | 168.1° |
| C03 | C04 | N05 | C01 | 39.3° | 9.3° |
| C04 | C03 | O21 | O20 | 116.9° | 123.0° |
| C04 | C03 | O21 | C02 | 114.4° | 114.2° |
| C04 | C03 | O20 | C02 | 114.3° | 114.1° |
| C04 | C03 | C02 | C01 | 16.6° | 31.8° |
| C04 | C03 | C02 | O22 | 138.7° | 150.0° |
| C04 | C03 | C02 | H3 | 98.0° | 86.5° |
| C03 | C04 | C09 | H5 | 2.0° | 6.4° |
| C03 | C04 | N12 | H8 | 48.8° | 53.9° |
| C04 | C03 | O20 | H15 | 180.0° | 175.5° |
| C04 | C03 | O21 | H16 | 172.2° | 177.7° |
| C06 | N05 | C01 | C02 | 130.6° | 147.4° |
| C06 | N05 | C01 | H1 | 12.9° | 94.0° |
| C06 | N05 | C01 | H2 | 111.6° | 28.8° |
| N05 | C06 | N19 | H13 | 179.3° | 0.1° |
| N05 | C06 | N19 | H14 | 0.7° | 179.9° |
| N19 | C06 | N05 | C01 | 4.0° | 49.6° |
| C06 | N19 | H13 | H14 | 180.0° | 179.9° |
| N05 | C01 | C02 | C03 | 36.0° | 38.0° |
| N05 | C01 | C02 | H1 | 117.8° | 118.7° |
| N05 | C01 | C02 | H2 | 117.8° | 118.6° |
| N05 | C01 | C02 | O22 | 158.6° | 156.1° |
| N05 | C01 | H1 | H2 | 126.2° | 122.9° |
| N05 | C01 | C02 | H3 | 78.3° | 80.3° |
| C16 | O15 | C14 | H6 | 24.1° | 60.0° |
| C16 | O15 | C14 | H7 | 96.9° | 60.0° |
| O15 | C16 | N18 | H11 | 177.5° | 180.0° |
| O15 | C16 | N18 | H12 | 2.5° | 0.1° |
| O21 | C03 | O20 | C02 | 128.8° | 122.9° |
| O21 | C03 | C02 | C01 | 101.7° | 86.9° |
| O21 | C03 | C02 | O22 | 20.4° | 31.3° |
| O21 | C03 | C02 | H3 | 143.7° | 154.8° |
| O21 | C03 | O20 | H15 | 63.1° | 61.4° |
| O17 | C16 | N18 | H11 | 0.0° | 0.0° |
| O17 | C16 | N18 | H12 | 180.0° | 179.9° |
| O20 | C03 | C02 | C01 | 134.7° | 150.3° |
| O20 | C03 | C02 | O22 | 103.2° | 91.5° |
| O20 | C03 | C02 | H3 | 20.2° | 32.0° |
| O20 | C03 | O21 | H16 | 71.0° | 59.3° |
| C03 | C02 | C01 | O22 | 122.6° | 118.1° |
| C03 | C02 | C01 | H3 | 114.3° | 118.3° |
| C03 | C02 | O22 | H3 | 121.4° | 123.7° |
| C03 | C02 | O22 | S23 | 82.9° | 151.0° |
| C03 | C02 | C01 | H1 | 153.8° | 80.7° |
| C03 | C02 | C01 | H2 | 81.7° | 156.6° |
| C02 | C03 | O20 | H15 | 65.7° | 61.4° |
| C02 | C03 | O21 | H16 | 57.8° | 63.6° |
| C01 | C02 | O22 | H3 | 121.4° | 123.8° |
| C01 | C02 | O22 | S23 | 159.9° | 96.5° |
| C02 | C01 | H1 | H2 | 126.1° | 122.7° |
| C02 | O22 | S23 | O24 | 57.3° | 171.5° |
| C02 | O22 | S23 | O25 | 178.4° | 38.6° |
| C02 | O22 | S23 | O26 | 63.1° | 75.0° |
| O22 | C02 | C01 | H1 | 83.6° | 37.4° |
| O22 | C02 | C01 | H2 | 40.8° | 85.3° |
| O22 | S23 | O24 | O25 | 112.3° | 122.9° |
| O22 | S23 | O24 | O26 | 104.9° | 114.2° |
| O22 | S23 | O25 | O26 | 108.8° | 114.2° |
| S23 | O22 | C02 | H3 | 38.5° | 27.3° |
| O22 | S23 | O26 | H17 | 112.8° | 180.0° |
| O24 | S23 | O25 | O26 | 144.5° | 122.9° |
| O24 | S23 | O26 | H17 | 144.1° | 66.4° |
| O25 | S23 | O26 | H17 | 0.0° | 66.5° |
| H1 | C01 | C02 | H3 | 39.5° | 161.0° |
| H2 | C01 | C02 | H3 | 163.9° | 38.3° |
| H4 | C08 | C09 | H5 | 103.8° | 70.3° |
| H4 | C08 | C14 | H6 | 45.1° | 176.3° |
| H4 | C08 | C14 | H7 | 75.8° | 63.8° |
