QRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | B | sing | 1.37Å | 1.49Å | |
| O2 | B | sing | 1.37Å | 1.49Å | |
| B | C11 | sing | 1.60Å | 1.56Å | |
| B | O3 | sing | 1.37Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.31Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C8 | C | sing | 1.54Å | 1.59Å | |
| C8 | C7 | sing | 1.55Å | 1.53Å | |
| C1 | C | sing | 1.51Å | 1.56Å | |
| C1 | O | sing | 1.34Å | 1.22Å | |
| C | C2 | sing | 1.54Å | 1.55Å | |
| C7 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.49Å | 1.50Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | C5 | sing | 1.55Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | 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 | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | B | O2 | 103.4° | 109.4° |
| O4 | B | C11 | 111.5° | 109.4° |
| O4 | B | O3 | 108.1° | 109.5° |
| B | O4 | H22 | 109.5° | 114.0° |
| O2 | B | C11 | 116.9° | 109.5° |
| O2 | B | O3 | 105.2° | 109.5° |
| B | O2 | H24 | 109.5° | 114.0° |
| C11 | B | O3 | 111.1° | 109.5° |
| B | C11 | C10 | 110.1° | 109.5° |
| B | C11 | H20 | 109.3° | 109.4° |
| B | C11 | H21 | 109.3° | 109.5° |
| B | O3 | H23 | 109.5° | 114.0° |
| C11 | C10 | C9 | 113.8° | 109.5° |
| C11 | C10 | H12 | 108.4° | 109.5° |
| C11 | C10 | H13 | 108.4° | 109.5° |
| C10 | C11 | H20 | 109.3° | 109.5° |
| C10 | C11 | H21 | 109.3° | 109.5° |
| C10 | C9 | C8 | 115.0° | 109.5° |
| C9 | C10 | H12 | 108.4° | 109.5° |
| C9 | C10 | H13 | 108.4° | 109.4° |
| C10 | C9 | H18 | 108.1° | 109.5° |
| C10 | C9 | H19 | 108.1° | 109.5° |
| C9 | C8 | C | 116.4° | 110.0° |
| C9 | C8 | C7 | 113.5° | 110.0° |
| C9 | C8 | H11 | 107.5° | 110.1° |
| C8 | C9 | H18 | 108.1° | 109.5° |
| C8 | C9 | H19 | 108.1° | 109.4° |
| O1 | C1 | C | 112.8° | 120.0° |
| O1 | C1 | O | 122.9° | 120.0° |
| N | C | C8 | 113.1° | 110.0° |
| N | C | C1 | 113.8° | 110.0° |
| N | C | C2 | 112.2° | 110.1° |
| C | N | H15 | 109.5° | 111.0° |
| C | N | H16 | 109.5° | 111.0° |
| C | C8 | C7 | 104.5° | 106.6° |
| C8 | C | C1 | 109.4° | 110.0° |
| C8 | C | C2 | 104.9° | 106.7° |
| C | C8 | H11 | 106.9° | 110.0° |
| C8 | C7 | C3 | 106.9° | 104.1° |
| C8 | C7 | H9 | 110.1° | 110.5° |
| C8 | C7 | H10 | 110.1° | 110.6° |
| C7 | C8 | H11 | 107.6° | 110.0° |
| C | C1 | O | 124.3° | 120.0° |
| C1 | C | C2 | 102.8° | 110.0° |
| C1 | O | H14 | 109.5° | 117.0° |
| C | C2 | C3 | 109.2° | 104.1° |
| C | C2 | H25 | 109.5° | 110.6° |
| C | C2 | H26 | 109.5° | 110.5° |
| C7 | C3 | C2 | 103.6° | 104.0° |
| C7 | C3 | N1 | 110.6° | 111.2° |
| C7 | C3 | C4 | 114.9° | 111.0° |
| C3 | C7 | H9 | 110.1° | 110.5° |
| C3 | C7 | H10 | 110.1° | 110.5° |
| C2 | C3 | N1 | 113.0° | 111.3° |
| C2 | C3 | C4 | 113.7° | 111.1° |
| C3 | C2 | H25 | 109.5° | 110.5° |
| C3 | C2 | H26 | 109.6° | 110.4° |
| N1 | C3 | C4 | 101.4° | 108.3° |
| C3 | N1 | C6 | 105.7° | 105.6° |
| C3 | N1 | H1 | 110.4° | 111.0° |
| C3 | C4 | C5 | 108.2° | 104.7° |
| C3 | C4 | H3 | 109.8° | 110.4° |
| C3 | C4 | H4 | 109.8° | 110.5° |
| N1 | C6 | C5 | 104.9° | 103.4° |
| C6 | N1 | H1 | 110.4° | 110.9° |
| N1 | C6 | H7 | 110.6° | 110.6° |
| N1 | C6 | H8 | 110.6° | 110.7° |
| C4 | C5 | C6 | 105.7° | 103.0° |
| C5 | C4 | H3 | 109.8° | 110.4° |
| C5 | C4 | H4 | 109.8° | 110.4° |
| C4 | C5 | H5 | 110.4° | 110.7° |
| C4 | C5 | H6 | 110.4° | 110.7° |
| C6 | C5 | H5 | 110.4° | 110.7° |
| C6 | C5 | H6 | 110.4° | 110.8° |
| C5 | C6 | H7 | 110.6° | 110.6° |
| C5 | C6 | H8 | 110.6° | 110.6° |
| H3 | C4 | H4 | 109.5° | 110.3° |
| H5 | C5 | H6 | 109.5° | 110.7° |
| H7 | C6 | H8 | 109.5° | 110.7° |
| H9 | C7 | H10 | 109.4° | 110.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | N | H16 | 109.5° | 111.0° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H25 | C2 | H26 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | B | O2 | C11 | 122.9° | 119.9° |
| O4 | B | O2 | O3 | 113.3° | 120.0° |
| O4 | B | C11 | O3 | 120.7° | 120.0° |
| O4 | B | C11 | C10 | 174.4° | 60.0° |
| O4 | B | C11 | H20 | 65.5° | 180.0° |
| O4 | B | C11 | H21 | 54.3° | 60.0° |
| O4 | B | O3 | H23 | 180.0° | 60.0° |
| O4 | B | O2 | H24 | 180.0° | 60.0° |
| O2 | B | C11 | O3 | 120.7° | 120.0° |
| O2 | B | C11 | C10 | 55.8° | 180.0° |
| O2 | B | C11 | H20 | 175.8° | 60.0° |
| O2 | B | C11 | H21 | 64.3° | 60.0° |
| O2 | B | O4 | H22 | 180.0° | 60.0° |
| O2 | B | O3 | H23 | 70.0° | 180.0° |
| B | C11 | C10 | H20 | 120.1° | 120.0° |
| B | C11 | C10 | H21 | 120.1° | 120.1° |
| B | C11 | C10 | C9 | 176.8° | 179.9° |
| B | C11 | C10 | H12 | 62.6° | 60.1° |
| B | C11 | C10 | H13 | 56.2° | 60.0° |
| B | C11 | H20 | H21 | 119.7° | 120.1° |
| C11 | B | O4 | H22 | 53.6° | 180.0° |
| C11 | B | O3 | H23 | 57.3° | 60.0° |
| C11 | B | O2 | H24 | 57.1° | 59.9° |
| O3 | B | C11 | C10 | 64.9° | 60.0° |
| O3 | B | C11 | H20 | 55.2° | 60.0° |
| O3 | B | C11 | H21 | 175.0° | 180.0° |
| O3 | B | O4 | H22 | 68.9° | 60.0° |
| O3 | B | O2 | H24 | 66.7° | 179.9° |
| C11 | C10 | C9 | H12 | 120.7° | 120.0° |
| C11 | C10 | C9 | H13 | 120.6° | 120.0° |
| C11 | C10 | C9 | C8 | 173.5° | 180.0° |
| C11 | C10 | H12 | H13 | 118.0° | 120.0° |
| C11 | C10 | C9 | H18 | 65.7° | 60.0° |
| C11 | C10 | C9 | H19 | 52.7° | 60.0° |
| C10 | C11 | H20 | H21 | 119.7° | 120.0° |
| C10 | C9 | C8 | H18 | 120.8° | 120.0° |
| C10 | C9 | C8 | H19 | 120.8° | 120.0° |
| C10 | C9 | C8 | C | 153.4° | 174.9° |
| C10 | C9 | C8 | C7 | 85.2° | 67.9° |
| C10 | C9 | C8 | H11 | 33.6° | 53.5° |
| C9 | C10 | H12 | H13 | 118.0° | 120.0° |
| C10 | C9 | H18 | H19 | 117.5° | 120.0° |
| C9 | C10 | C11 | H20 | 56.7° | 60.0° |
| C9 | C10 | C11 | H21 | 63.1° | 60.0° |
| C9 | C8 | C | N | 93.9° | 121.4° |
| C9 | C8 | C | C7 | 126.0° | 119.3° |
| C9 | C8 | C | H11 | 120.1° | 121.4° |
| C9 | C8 | C7 | H11 | 118.8° | 121.4° |
| C9 | C8 | C | C1 | 34.0° | 0.0° |
| C9 | C8 | C | C2 | 143.6° | 119.3° |
| C9 | C8 | C7 | C3 | 159.5° | 141.9° |
| C9 | C8 | C7 | H9 | 81.0° | 99.5° |
| C9 | C8 | C7 | H10 | 39.8° | 23.2° |
| C8 | C9 | C10 | H12 | 52.9° | 60.0° |
| C8 | C9 | C10 | H13 | 65.9° | 60.0° |
| C8 | C9 | H18 | H19 | 117.5° | 120.0° |
| O1 | C1 | C | N | 2.6° | 144.8° |
| O1 | C1 | C | C8 | 124.9° | 93.8° |
| O1 | C1 | C | O | 179.0° | 179.9° |
| O1 | C1 | C | C2 | 124.1° | 23.4° |
| O1 | C1 | O | H14 | 0.0° | 0.0° |
| N | C | C8 | C1 | 127.9° | 121.3° |
| N | C | C8 | C2 | 122.5° | 119.4° |
| N | C | C8 | C7 | 140.1° | 119.4° |
| N | C | C1 | C2 | 121.5° | 121.4° |
| N | C | C1 | O | 176.5° | 35.1° |
| N | C | C2 | C3 | 120.6° | 96.7° |
| N | C | C8 | H11 | 26.2° | 0.1° |
| C | N | H15 | H16 | 120.0° | 124.0° |
| N | C | C2 | H25 | 119.4° | 144.6° |
| N | C | C2 | H26 | 0.7° | 21.9° |
| C | C8 | C7 | H11 | 113.4° | 119.3° |
| C8 | C | C1 | C2 | 111.0° | 117.2° |
| C8 | C | C1 | O | 56.1° | 86.3° |
| C | C8 | C7 | C3 | 31.6° | 22.6° |
| C8 | C | C2 | C3 | 2.5° | 22.7° |
| C | C8 | C7 | H9 | 151.2° | 141.2° |
| C | C8 | C7 | H10 | 88.0° | 96.1° |
| C8 | C | N | H15 | 180.0° | 179.9° |
| C8 | C | N | H16 | 60.0° | 56.0° |
| C | C8 | C9 | H18 | 85.8° | 54.9° |
| C | C8 | C9 | H19 | 32.6° | 65.1° |
| C8 | C | C2 | H25 | 117.5° | 96.0° |
| C8 | C | C2 | H26 | 122.4° | 141.2° |
| C7 | C8 | C | C1 | 92.1° | 119.3° |
| C7 | C8 | C | C2 | 17.6° | 0.0° |
| C8 | C7 | C3 | H9 | 119.6° | 118.6° |
| C8 | C7 | C3 | H10 | 119.6° | 118.8° |
| C8 | C7 | C3 | C2 | 32.9° | 36.7° |
| C8 | C7 | C3 | N1 | 88.4° | 83.1° |
| C8 | C7 | C3 | C4 | 157.6° | 156.3° |
| C8 | C7 | H9 | H10 | 121.2° | 122.7° |
| C7 | C8 | C9 | H18 | 35.6° | 172.1° |
| C7 | C8 | C9 | H19 | 154.0° | 52.1° |
| C1 | C | C2 | C3 | 116.8° | 141.9° |
| C1 | C | C8 | H11 | 154.1° | 121.4° |
| C | C1 | O | H14 | 178.9° | 180.0° |
| C1 | C | N | H15 | 54.5° | 58.6° |
| C1 | C | N | H16 | 65.5° | 65.3° |
| C1 | C | C2 | H25 | 3.2° | 23.2° |
| C1 | C | C2 | H26 | 123.2° | 99.5° |
| O | C1 | C | C2 | 55.0° | 156.5° |
| C | C2 | C3 | C7 | 21.4° | 36.8° |
| C | C2 | C3 | H25 | 119.9° | 118.7° |
| C | C2 | C3 | H26 | 120.0° | 118.6° |
| C | C2 | C3 | N1 | 98.3° | 83.0° |
| C | C2 | C3 | C4 | 146.8° | 156.3° |
| C2 | C | C8 | H11 | 96.3° | 119.3° |
| C2 | C | N | H15 | 61.6° | 62.8° |
| C2 | C | N | H16 | 178.3° | 173.3° |
| C | C2 | H25 | H26 | 120.1° | 122.7° |
| C7 | C3 | C2 | N1 | 119.7° | 119.8° |
| C7 | C3 | C2 | C4 | 125.4° | 119.5° |
| C7 | C3 | N1 | C4 | 122.3° | 122.3° |
| C7 | C3 | N1 | C6 | 159.3° | 146.8° |
| C7 | C3 | C4 | C5 | 144.0° | 123.2° |
| C7 | C3 | N1 | H1 | 81.3° | 92.9° |
| C7 | C3 | C4 | H3 | 24.2° | 118.0° |
| C7 | C3 | C4 | H4 | 96.2° | 4.4° |
| C3 | C7 | H9 | H10 | 121.2° | 122.7° |
| C3 | C7 | C8 | H11 | 81.8° | 96.7° |
| C7 | C3 | C2 | H25 | 98.5° | 82.0° |
| C7 | C3 | C2 | H26 | 141.4° | 155.4° |
| C2 | C3 | N1 | C4 | 122.1° | 122.3° |
| C2 | C3 | N1 | C6 | 85.1° | 97.8° |
| C2 | C3 | C4 | C5 | 96.8° | 121.6° |
| C2 | C3 | N1 | H1 | 34.3° | 22.5° |
| C2 | C3 | C4 | H3 | 143.3° | 2.8° |
| C2 | C3 | C4 | H4 | 23.0° | 119.5° |
| C2 | C3 | C7 | H9 | 152.5° | 155.4° |
| C2 | C3 | C7 | H10 | 86.7° | 82.0° |
| C3 | C2 | H25 | H26 | 120.2° | 122.6° |
| C3 | N1 | C6 | H1 | 119.4° | 120.4° |
| N1 | C3 | C4 | C5 | 24.7° | 0.9° |
| C3 | N1 | C6 | C5 | 35.6° | 38.2° |
| N1 | C3 | C4 | H3 | 95.1° | 119.6° |
| N1 | C3 | C4 | H4 | 144.5° | 118.0° |
| C3 | N1 | C6 | H7 | 83.7° | 80.3° |
| C3 | N1 | C6 | H8 | 154.9° | 156.6° |
| N1 | C3 | C7 | H9 | 31.2° | 35.5° |
| N1 | C3 | C7 | H10 | 152.0° | 158.2° |
| N1 | C3 | C2 | H25 | 141.8° | 158.2° |
| N1 | C3 | C2 | H26 | 21.7° | 35.6° |
| C4 | C3 | N1 | C6 | 36.9° | 24.5° |
| C3 | C4 | C5 | H3 | 119.8° | 118.8° |
| C3 | C4 | C5 | H4 | 119.8° | 119.0° |
| C3 | C4 | C5 | C6 | 3.9° | 21.9° |
| C4 | C3 | N1 | H1 | 156.4° | 144.8° |
| C3 | C4 | H3 | H4 | 120.6° | 122.5° |
| C3 | C4 | C5 | H5 | 123.3° | 96.5° |
| C3 | C4 | C5 | H6 | 115.5° | 140.4° |
| C4 | C3 | C7 | H9 | 82.8° | 85.1° |
| C4 | C3 | C7 | H10 | 37.9° | 37.5° |
| C4 | C3 | C2 | H25 | 26.9° | 37.6° |
| C4 | C3 | C2 | H26 | 93.2° | 85.1° |
| N1 | C6 | C5 | C4 | 19.2° | 36.8° |
| N1 | C6 | C5 | H7 | 119.3° | 118.5° |
| N1 | C6 | C5 | H8 | 119.3° | 118.5° |
| N1 | C6 | C5 | H5 | 100.2° | 81.6° |
| N1 | C6 | C5 | H6 | 138.6° | 155.2° |
| N1 | C6 | H7 | H8 | 122.1° | 123.1° |
| C4 | C5 | C6 | H5 | 119.4° | 118.4° |
| C4 | C5 | C6 | H6 | 119.4° | 118.4° |
| C5 | C4 | H3 | H4 | 120.6° | 122.3° |
| C4 | C5 | H5 | H6 | 121.7° | 123.2° |
| C4 | C5 | C6 | H7 | 100.1° | 81.7° |
| C4 | C5 | C6 | H8 | 138.5° | 155.2° |
| C5 | C6 | N1 | H1 | 155.0° | 158.5° |
| C6 | C5 | C4 | H3 | 115.9° | 96.9° |
| C6 | C5 | C4 | H4 | 123.7° | 140.8° |
| C6 | C5 | H5 | H6 | 121.8° | 123.3° |
| C5 | C6 | H7 | H8 | 122.1° | 123.0° |
| H1 | N1 | C6 | H7 | 35.8° | 40.1° |
| H1 | N1 | C6 | H8 | 85.7° | 83.0° |
| H3 | C4 | C5 | H5 | 3.5° | 144.8° |
| H3 | C4 | C5 | H6 | 124.7° | 21.6° |
| H4 | C4 | C5 | H5 | 116.9° | 22.5° |
| H4 | C4 | C5 | H6 | 4.3° | 100.7° |
| H5 | C5 | C6 | H7 | 140.5° | 160.0° |
| H5 | C5 | C6 | H8 | 19.1° | 36.9° |
| H6 | C5 | C6 | H7 | 19.3° | 36.8° |
| H6 | C5 | C6 | H8 | 102.1° | 86.3° |
| H9 | C7 | C8 | H11 | 37.8° | 22.0° |
| H10 | C7 | C8 | H11 | 158.6° | 144.6° |
| H11 | C8 | C9 | H18 | 154.4° | 66.5° |
| H11 | C8 | C9 | H19 | 87.2° | 173.5° |
| H12 | C10 | C9 | H18 | 173.7° | 180.0° |
| H12 | C10 | C9 | H19 | 68.0° | 59.9° |
| H12 | C10 | C11 | H20 | 177.4° | 180.0° |
| H12 | C10 | C11 | H21 | 57.5° | 60.0° |
| H13 | C10 | C9 | H18 | 54.9° | 60.0° |
| H13 | C10 | C9 | H19 | 173.3° | 180.0° |
| H13 | C10 | C11 | H20 | 63.9° | 60.0° |
| H13 | C10 | C11 | H21 | 176.3° | 179.9° |
