QR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | B | sing | 1.37Å | 1.50Å | |
| O4 | B | sing | 1.37Å | 1.47Å | |
| B | C10 | sing | 1.60Å | 1.58Å | |
| B | O3 | sing | 1.37Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C2 | sing | 1.53Å | 1.53Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | O | sing | 1.34Å | 1.31Å | |
| C1 | C | sing | 1.51Å | 1.54Å | |
| N | C | sing | 1.47Å | 1.50Å | |
| C2 | C | sing | 1.54Å | 1.58Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C | C7 | sing | 1.54Å | 1.54Å | |
| C3 | C6 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.56Å | 1.55Å | |
| C6 | N1 | sing | 1.48Å | 1.50Å | |
| C7 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| N1 | C5 | sing | 1.47Å | 1.50Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | B | O4 | 109.0° | 109.5° |
| O2 | B | C10 | 108.9° | 109.5° |
| O2 | B | O3 | 106.6° | 109.4° |
| B | O2 | H24 | 109.5° | 114.0° |
| O4 | B | C10 | 117.7° | 109.5° |
| O4 | B | O3 | 100.1° | 109.5° |
| B | O4 | H22 | 109.5° | 114.0° |
| C10 | B | O3 | 113.9° | 109.5° |
| B | C10 | C9 | 110.9° | 109.5° |
| B | C10 | H20 | 109.1° | 109.5° |
| B | C10 | H21 | 109.1° | 109.5° |
| B | O3 | H23 | 109.5° | 114.0° |
| C10 | C9 | C8 | 113.4° | 109.5° |
| C10 | C9 | H18 | 108.5° | 109.5° |
| C10 | C9 | H19 | 108.5° | 109.5° |
| C9 | C10 | H20 | 109.1° | 109.4° |
| C9 | C10 | H21 | 109.1° | 109.5° |
| C9 | C8 | C2 | 118.2° | 109.5° |
| C9 | C8 | H16 | 107.2° | 109.5° |
| C9 | C8 | H17 | 107.3° | 109.5° |
| C8 | C9 | H18 | 108.5° | 109.5° |
| C8 | C9 | H19 | 108.5° | 109.5° |
| C8 | C2 | C | 114.8° | 109.9° |
| C8 | C2 | C3 | 114.0° | 109.9° |
| C8 | C2 | H15 | 107.1° | 110.0° |
| C2 | C8 | H16 | 107.2° | 109.5° |
| C2 | C8 | H17 | 107.2° | 109.5° |
| O1 | C1 | O | 123.8° | 120.0° |
| O1 | C1 | C | 123.6° | 120.0° |
| O | C1 | C | 112.5° | 120.0° |
| C1 | O | H1 | 109.5° | 117.0° |
| C1 | C | N | 105.7° | 110.0° |
| C1 | C | C2 | 115.1° | 110.0° |
| C1 | C | C7 | 115.3° | 110.0° |
| N | C | C2 | 108.1° | 110.0° |
| N | C | C7 | 109.4° | 110.0° |
| C | N | H2 | 109.5° | 109.5° |
| C | N | H3 | 109.5° | 109.5° |
| C | N | H4 | 109.5° | 109.4° |
| C | C2 | C3 | 107.2° | 107.2° |
| C2 | C | C7 | 103.0° | 106.7° |
| C | C2 | H15 | 106.5° | 109.9° |
| C2 | C3 | C6 | 116.9° | 109.3° |
| C2 | C3 | C4 | 106.9° | 104.8° |
| C2 | C3 | H14 | 108.5° | 113.5° |
| C3 | C2 | H15 | 106.8° | 109.9° |
| C | C7 | C4 | 106.7° | 105.0° |
| C | C7 | H5 | 110.2° | 110.3° |
| C | C7 | H6 | 110.1° | 110.4° |
| C6 | C3 | C4 | 107.0° | 102.1° |
| C3 | C6 | N1 | 104.4° | 105.3° |
| C3 | C6 | H12 | 110.7° | 110.3° |
| C3 | C6 | H13 | 110.7° | 110.3° |
| C6 | C3 | H14 | 108.9° | 113.0° |
| C3 | C4 | C7 | 105.8° | 103.2° |
| C3 | C4 | C5 | 106.2° | 103.2° |
| C3 | C4 | H7 | 111.7° | 114.2° |
| C4 | C3 | H14 | 108.5° | 113.3° |
| C6 | N1 | C5 | 107.7° | 108.7° |
| C6 | N1 | H10 | 109.9° | 109.7° |
| C6 | N1 | H11 | 109.9° | 109.5° |
| N1 | C6 | H12 | 110.7° | 110.3° |
| N1 | C6 | H13 | 110.7° | 110.3° |
| C7 | C4 | C5 | 108.9° | 108.5° |
| C4 | C7 | H5 | 110.2° | 110.3° |
| C4 | C7 | H6 | 110.2° | 110.3° |
| C7 | C4 | H7 | 111.9° | 113.4° |
| C4 | C5 | N1 | 104.1° | 107.6° |
| C5 | C4 | H7 | 112.1° | 113.3° |
| C4 | C5 | H8 | 110.8° | 109.8° |
| C4 | C5 | H9 | 110.8° | 109.8° |
| N1 | C5 | H8 | 110.8° | 109.8° |
| N1 | C5 | H9 | 110.8° | 109.9° |
| C5 | N1 | H10 | 109.9° | 109.6° |
| C5 | N1 | H11 | 109.9° | 109.6° |
| H2 | N | H3 | 109.5° | 109.5° |
| H2 | N | H4 | 109.5° | 109.5° |
| H3 | N | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 110.4° |
| H8 | C5 | H9 | 109.5° | 109.9° |
| H10 | N1 | H11 | 109.4° | 109.7° |
| H12 | C6 | H13 | 109.5° | 110.3° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | B | O4 | C10 | 124.5° | 120.0° |
| O2 | B | O4 | O3 | 111.6° | 120.0° |
| O2 | B | C10 | O3 | 118.8° | 120.0° |
| O2 | B | C10 | C9 | 169.2° | 180.0° |
| O2 | B | C10 | H20 | 70.6° | 60.0° |
| O2 | B | C10 | H21 | 49.0° | 60.0° |
| O2 | B | O4 | H22 | 180.0° | 59.9° |
| O2 | B | O3 | H23 | 180.0° | 180.0° |
| O4 | B | C10 | O3 | 116.6° | 120.0° |
| O4 | B | C10 | C9 | 44.6° | 60.0° |
| O4 | B | C10 | H20 | 164.8° | 179.9° |
| O4 | B | C10 | H21 | 75.6° | 60.1° |
| O4 | B | O3 | H23 | 66.6° | 60.0° |
| O4 | B | O2 | H24 | 180.0° | 60.0° |
| B | C10 | C9 | H20 | 120.2° | 120.0° |
| B | C10 | C9 | H21 | 120.2° | 120.1° |
| B | C10 | C9 | C8 | 169.9° | 180.0° |
| B | C10 | C9 | H18 | 69.5° | 60.0° |
| B | C10 | C9 | H19 | 49.3° | 60.0° |
| B | C10 | H20 | H21 | 119.4° | 120.0° |
| C10 | B | O4 | H22 | 55.5° | 179.9° |
| C10 | B | O3 | H23 | 59.9° | 60.0° |
| C10 | B | O2 | H24 | 50.5° | 60.0° |
| O3 | B | C10 | C9 | 72.0° | 60.0° |
| O3 | B | C10 | H20 | 48.2° | 59.9° |
| O3 | B | C10 | H21 | 167.8° | 179.9° |
| O3 | B | O4 | H22 | 68.4° | 60.0° |
| O3 | B | O2 | H24 | 72.8° | 180.0° |
| C10 | C9 | C8 | H18 | 120.6° | 120.0° |
| C10 | C9 | C8 | H19 | 120.6° | 120.0° |
| C10 | C9 | C8 | C2 | 167.8° | 175.2° |
| C10 | C9 | C8 | H16 | 46.6° | 55.3° |
| C10 | C9 | C8 | H17 | 70.9° | 64.8° |
| C10 | C9 | H18 | H19 | 118.2° | 120.0° |
| C9 | C10 | H20 | H21 | 119.3° | 120.0° |
| C9 | C8 | C2 | H16 | 121.2° | 120.0° |
| C9 | C8 | C2 | H17 | 121.3° | 120.0° |
| C9 | C8 | C2 | C | 141.3° | 174.6° |
| C9 | C8 | C2 | C3 | 94.6° | 67.7° |
| C9 | C8 | C2 | H15 | 23.3° | 53.4° |
| C9 | C8 | H16 | H17 | 116.1° | 120.0° |
| C8 | C9 | H18 | H19 | 118.2° | 120.0° |
| C8 | C9 | C10 | H20 | 49.7° | 60.0° |
| C8 | C9 | C10 | H21 | 69.9° | 60.0° |
| C8 | C2 | C | C1 | 25.4° | 1.7° |
| C8 | C2 | C | N | 92.6° | 119.7° |
| C8 | C2 | C | C3 | 127.7° | 119.4° |
| C8 | C2 | C | H15 | 118.3° | 121.2° |
| C8 | C2 | C3 | H15 | 118.0° | 121.2° |
| C8 | C2 | C | C7 | 151.7° | 121.0° |
| C8 | C2 | C3 | C6 | 105.4° | 152.2° |
| C8 | C2 | C3 | C4 | 134.8° | 99.0° |
| C8 | C2 | C3 | H14 | 18.1° | 25.0° |
| C2 | C8 | H16 | H17 | 116.0° | 120.0° |
| C2 | C8 | C9 | H18 | 71.6° | 64.8° |
| C2 | C8 | C9 | H19 | 47.2° | 55.2° |
| O1 | C1 | O | C | 177.8° | 179.7° |
| O1 | C1 | C | N | 5.1° | 147.5° |
| O1 | C1 | C | C2 | 124.4° | 91.1° |
| O1 | C1 | C | C7 | 115.9° | 26.1° |
| O1 | C1 | O | H1 | 0.0° | 0.0° |
| O | C1 | C | N | 177.1° | 32.7° |
| O | C1 | C | C2 | 57.8° | 88.6° |
| O | C1 | C | C7 | 61.9° | 154.1° |
| C1 | C | N | C2 | 123.8° | 121.3° |
| C1 | C | N | C7 | 124.7° | 121.4° |
| C1 | C | C2 | C7 | 126.3° | 119.3° |
| C1 | C | C2 | C3 | 102.3° | 117.7° |
| C1 | C | C7 | C4 | 93.4° | 96.1° |
| C | C1 | O | H1 | 177.8° | 179.7° |
| C1 | C | N | H2 | 180.0° | 60.7° |
| C1 | C | N | H3 | 60.0° | 179.3° |
| C1 | C | N | H4 | 60.0° | 59.3° |
| C1 | C | C7 | H5 | 26.1° | 22.8° |
| C1 | C | C7 | H6 | 147.0° | 145.0° |
| C1 | C | C2 | H15 | 143.7° | 122.9° |
| N | C | C2 | C7 | 115.7° | 119.3° |
| N | C | C2 | C3 | 139.8° | 120.9° |
| N | C | C7 | C4 | 147.7° | 142.6° |
| C | N | H2 | H3 | 120.0° | 120.0° |
| C | N | H2 | H4 | 120.0° | 120.0° |
| C | N | H3 | H4 | 120.0° | 119.9° |
| N | C | C7 | H5 | 92.8° | 98.6° |
| N | C | C7 | H6 | 28.1° | 23.7° |
| N | C | C2 | H15 | 25.7° | 1.6° |
| C | C2 | C3 | H15 | 113.8° | 119.4° |
| C | C2 | C3 | C6 | 126.4° | 88.4° |
| C | C2 | C3 | C4 | 6.7° | 20.4° |
| C2 | C | C7 | C4 | 32.8° | 23.2° |
| C2 | C | N | H2 | 56.2° | 60.7° |
| C2 | C | N | H3 | 176.2° | 59.4° |
| C2 | C | N | H4 | 63.8° | 179.3° |
| C2 | C | C7 | H5 | 152.4° | 142.0° |
| C2 | C | C7 | H6 | 86.8° | 95.7° |
| C | C2 | C3 | H14 | 110.1° | 144.4° |
| C | C2 | C8 | H16 | 97.4° | 54.6° |
| C | C2 | C8 | H17 | 20.0° | 65.5° |
| C3 | C2 | C | C7 | 24.0° | 1.6° |
| C2 | C3 | C6 | C4 | 119.7° | 110.6° |
| C2 | C3 | C6 | H14 | 123.3° | 127.5° |
| C2 | C3 | C4 | H14 | 116.8° | 124.2° |
| C2 | C3 | C6 | N1 | 103.2° | 146.0° |
| C2 | C3 | C4 | C7 | 13.6° | 34.3° |
| C2 | C3 | C4 | C5 | 129.2° | 147.3° |
| C2 | C3 | C4 | H7 | 108.4° | 89.2° |
| C2 | C3 | C6 | H12 | 15.9° | 95.1° |
| C2 | C3 | C6 | H13 | 137.6° | 26.9° |
| C3 | C2 | C8 | H16 | 26.7° | 172.3° |
| C3 | C2 | C8 | H17 | 144.2° | 52.3° |
| C | C7 | C4 | C3 | 29.4° | 35.4° |
| C | C7 | C4 | H5 | 119.6° | 118.8° |
| C | C7 | C4 | H6 | 119.5° | 118.9° |
| C | C7 | C4 | C5 | 143.1° | 144.4° |
| C7 | C | N | H2 | 55.3° | 177.9° |
| C7 | C | N | H3 | 64.7° | 57.9° |
| C7 | C | N | H4 | 175.3° | 62.1° |
| C | C7 | H5 | H6 | 121.3° | 122.3° |
| C | C7 | C4 | H7 | 92.4° | 88.7° |
| C7 | C | C2 | H15 | 90.0° | 117.8° |
| C6 | C3 | C4 | H14 | 117.3° | 121.8° |
| C3 | C6 | N1 | H12 | 119.2° | 118.9° |
| C3 | C6 | N1 | H13 | 119.2° | 119.0° |
| C6 | C3 | C4 | C7 | 112.4° | 79.6° |
| C6 | C3 | C4 | C5 | 3.2° | 33.3° |
| C3 | C6 | N1 | C5 | 30.9° | 23.8° |
| C6 | C3 | C4 | H7 | 125.7° | 156.9° |
| C3 | C6 | N1 | H10 | 88.8° | 96.1° |
| C3 | C6 | N1 | H11 | 150.7° | 143.5° |
| C3 | C6 | H12 | H13 | 122.3° | 122.1° |
| C6 | C3 | C2 | H15 | 12.6° | 31.0° |
| C4 | C3 | C6 | N1 | 16.4° | 35.4° |
| C3 | C4 | C7 | C5 | 113.8° | 109.0° |
| C3 | C4 | C7 | H7 | 121.8° | 124.1° |
| C3 | C4 | C5 | H7 | 122.2° | 124.1° |
| C3 | C4 | C5 | N1 | 21.6° | 20.2° |
| C3 | C4 | C7 | H5 | 148.9° | 154.2° |
| C3 | C4 | C7 | H6 | 90.2° | 83.5° |
| C3 | C4 | C5 | H8 | 97.6° | 99.4° |
| C3 | C4 | C5 | H9 | 140.7° | 139.7° |
| C4 | C3 | C6 | H12 | 135.6° | 154.3° |
| C4 | C3 | C6 | H13 | 102.8° | 83.6° |
| C4 | C3 | C2 | H15 | 107.1° | 139.8° |
| C6 | N1 | C5 | C4 | 33.0° | 2.0° |
| C6 | N1 | C5 | H10 | 119.7° | 119.9° |
| C6 | N1 | C5 | H11 | 119.7° | 119.7° |
| C6 | N1 | C5 | H8 | 86.2° | 121.5° |
| C6 | N1 | C5 | H9 | 152.1° | 117.6° |
| C6 | N1 | H10 | H11 | 120.8° | 120.3° |
| N1 | C6 | H12 | H13 | 122.4° | 122.1° |
| N1 | C6 | C3 | H14 | 133.5° | 86.6° |
| C7 | C4 | C5 | H7 | 124.4° | 126.9° |
| C7 | C4 | C5 | N1 | 91.9° | 88.8° |
| C4 | C7 | H5 | H6 | 121.3° | 122.2° |
| C7 | C4 | C5 | H8 | 148.9° | 151.6° |
| C7 | C4 | C5 | H9 | 27.2° | 30.7° |
| C7 | C4 | C3 | H14 | 130.4° | 158.6° |
| C4 | C5 | N1 | H8 | 119.2° | 119.5° |
| C4 | C5 | N1 | H9 | 119.1° | 119.5° |
| C5 | C4 | C7 | H5 | 97.3° | 96.8° |
| C5 | C4 | C7 | H6 | 23.6° | 25.5° |
| C4 | C5 | H8 | H9 | 122.5° | 120.9° |
| C4 | C5 | N1 | H10 | 86.7° | 117.9° |
| C4 | C5 | N1 | H11 | 152.7° | 121.7° |
| C5 | C4 | C3 | H14 | 114.0° | 88.5° |
| N1 | C5 | C4 | H7 | 143.7° | 144.3° |
| N1 | C5 | H8 | H9 | 122.5° | 120.9° |
| C5 | N1 | H10 | H11 | 120.8° | 120.4° |
| C5 | N1 | C6 | H12 | 150.1° | 142.7° |
| C5 | N1 | C6 | H13 | 88.3° | 95.3° |
| H2 | N | H3 | H4 | 120.0° | 120.1° |
| H5 | C7 | C4 | H7 | 27.1° | 30.1° |
| H6 | C7 | C4 | H7 | 148.0° | 152.4° |
| H7 | C4 | C5 | H8 | 24.6° | 24.8° |
| H7 | C4 | C5 | H9 | 97.1° | 96.1° |
| H7 | C4 | C3 | H14 | 8.4° | 35.0° |
| H8 | C5 | N1 | H10 | 154.1° | 1.6° |
| H8 | C5 | N1 | H11 | 33.6° | 118.8° |
| H9 | C5 | N1 | H10 | 32.4° | 122.6° |
| H9 | C5 | N1 | H11 | 88.1° | 2.1° |
| H10 | N1 | C6 | H12 | 30.4° | 22.9° |
| H10 | N1 | C6 | H13 | 152.0° | 144.9° |
| H11 | N1 | C6 | H12 | 90.2° | 97.6° |
| H11 | N1 | C6 | H13 | 31.5° | 24.5° |
| H12 | C6 | C3 | H14 | 107.4° | 32.3° |
| H13 | C6 | C3 | H14 | 14.3° | 154.4° |
| H14 | C3 | C2 | H15 | 136.1° | 96.2° |
| H15 | C2 | C8 | H16 | 144.5° | 66.6° |
| H15 | C2 | C8 | H17 | 98.0° | 173.4° |
| H16 | C8 | C9 | H18 | 167.2° | 175.2° |
| H16 | C8 | C9 | H19 | 74.0° | 64.8° |
| H17 | C8 | C9 | H18 | 49.6° | 55.2° |
| H17 | C8 | C9 | H19 | 168.5° | 175.2° |
| H18 | C9 | C10 | H20 | 170.3° | 180.0° |
| H18 | C9 | C10 | H21 | 50.7° | 60.1° |
| H19 | C9 | C10 | H20 | 70.9° | 60.0° |
| H19 | C9 | C10 | H21 | 169.5° | 180.0° |
