QRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | B | sing | 1.37Å | 1.49Å | |
| O4 | B | sing | 1.37Å | 1.48Å | |
| B | C | sing | 1.60Å | 1.57Å | |
| B | O | sing | 1.37Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O3 | C8 | doub | 1.21Å | 1.32Å | |
| N | C7 | sing | 1.47Å | 1.50Å | |
| C3 | C7 | sing | 1.54Å | 1.57Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C8 | O2 | sing | 1.34Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C11 | sing | 1.53Å | 1.54Å | |
| C5 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | N1 | sing | 1.48Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| N1 | C10 | sing | 1.49Å | 1.49Å | |
| O2 | 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 | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å | |
| O | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O4 | 105.8° | 109.5° |
| O1 | B | C | 112.8° | 109.5° |
| O1 | B | O | 105.5° | 109.4° |
| B | O1 | H25 | 109.5° | 114.0° |
| O4 | B | C | 111.6° | 109.5° |
| O4 | B | O | 107.0° | 109.5° |
| B | O4 | H24 | 109.5° | 114.0° |
| C | B | O | 113.5° | 109.5° |
| B | C | C1 | 109.4° | 109.5° |
| B | C | H22 | 109.5° | 109.4° |
| B | C | H23 | 109.5° | 109.4° |
| B | O | H26 | 109.5° | 114.0° |
| C | C1 | C2 | 113.2° | 109.5° |
| C | C1 | H20 | 108.5° | 109.5° |
| C | C1 | H21 | 108.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C2 | C3 | 115.4° | 109.5° |
| C1 | C2 | H18 | 107.9° | 109.4° |
| C1 | C2 | H19 | 108.0° | 109.5° |
| C2 | C1 | H20 | 108.5° | 109.4° |
| C2 | C1 | H21 | 108.5° | 109.5° |
| C2 | C3 | C7 | 115.7° | 110.0° |
| C2 | C3 | C4 | 113.1° | 110.0° |
| C2 | C3 | H17 | 108.2° | 110.1° |
| C3 | C2 | H18 | 108.0° | 109.5° |
| C3 | C2 | H19 | 108.0° | 109.5° |
| O3 | C8 | O2 | 124.5° | 120.0° |
| O3 | C8 | C7 | 112.7° | 120.0° |
| N | C7 | C3 | 110.7° | 110.1° |
| N | C7 | C8 | 108.7° | 110.0° |
| N | C7 | C6 | 109.6° | 110.0° |
| C7 | N | H2 | 109.5° | 109.5° |
| C7 | N | H3 | 109.5° | 109.5° |
| C7 | N | H4 | 109.5° | 109.5° |
| C7 | C3 | C4 | 103.4° | 106.6° |
| C3 | C7 | C8 | 114.6° | 110.0° |
| C3 | C7 | C6 | 106.0° | 106.7° |
| C7 | C3 | H17 | 107.7° | 110.0° |
| C3 | C4 | C5 | 107.2° | 104.1° |
| C3 | C4 | H15 | 110.0° | 110.5° |
| C3 | C4 | H16 | 110.0° | 110.7° |
| C4 | C3 | H17 | 108.3° | 110.0° |
| O2 | C8 | C7 | 122.8° | 120.0° |
| C8 | O2 | H1 | 109.5° | 117.0° |
| C8 | C7 | C6 | 107.0° | 110.0° |
| C7 | C6 | C5 | 108.4° | 104.1° |
| C7 | C6 | H5 | 109.8° | 110.5° |
| C7 | C6 | H6 | 109.7° | 110.5° |
| C4 | C5 | C6 | 103.8° | 104.3° |
| C4 | C5 | C11 | 116.9° | 111.7° |
| C4 | C5 | C9 | 110.7° | 111.4° |
| C5 | C4 | H15 | 110.0° | 110.5° |
| C5 | C4 | H16 | 110.0° | 110.5° |
| C6 | C5 | C11 | 112.4° | 111.7° |
| C6 | C5 | C9 | 111.7° | 111.4° |
| C5 | C6 | H5 | 109.8° | 110.5° |
| C5 | C6 | H6 | 109.8° | 110.5° |
| C11 | C5 | C9 | 101.6° | 106.4° |
| C5 | C11 | N1 | 101.8° | 106.6° |
| C5 | C11 | H7 | 111.4° | 110.1° |
| C5 | C11 | H8 | 111.3° | 110.1° |
| C5 | C9 | C10 | 108.8° | 102.6° |
| C5 | C9 | H13 | 109.7° | 110.8° |
| C5 | C9 | H14 | 109.7° | 110.8° |
| C11 | N1 | C10 | 107.2° | 105.9° |
| N1 | C11 | H7 | 111.4° | 110.0° |
| N1 | C11 | H8 | 111.4° | 110.0° |
| C11 | N1 | H9 | 110.0° | 110.1° |
| C11 | N1 | H10 | 110.0° | 110.1° |
| C9 | C10 | N1 | 104.4° | 103.4° |
| C9 | C10 | H11 | 110.7° | 110.6° |
| C9 | C10 | H12 | 110.7° | 110.8° |
| C10 | C9 | H13 | 109.6° | 110.7° |
| C10 | C9 | H14 | 109.6° | 110.8° |
| C10 | N1 | H9 | 110.0° | 110.2° |
| C10 | N1 | H10 | 110.0° | 110.2° |
| N1 | C10 | H11 | 110.7° | 110.6° |
| N1 | C10 | H12 | 110.7° | 110.6° |
| H2 | N | H3 | 109.5° | 109.4° |
| H2 | N | H4 | 109.4° | 109.5° |
| H3 | N | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.4° | 110.5° |
| H7 | C11 | H8 | 109.5° | 110.0° |
| H9 | N1 | H10 | 109.5° | 110.2° |
| H11 | C10 | H12 | 109.5° | 110.6° |
| H13 | C9 | H14 | 109.5° | 110.9° |
| H15 | C4 | H16 | 109.5° | 110.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O4 | C | 123.1° | 120.0° |
| O1 | B | O4 | O | 112.1° | 120.0° |
| O1 | B | C | O | 119.9° | 120.0° |
| O1 | B | C | C1 | 174.8° | 60.0° |
| O1 | B | C | H22 | 65.2° | 180.0° |
| O1 | B | C | H23 | 54.9° | 60.0° |
| O1 | B | O4 | H24 | 180.0° | 180.0° |
| O1 | B | O | H26 | 180.0° | 60.0° |
| O4 | B | C | O | 121.0° | 120.0° |
| O4 | B | C | C1 | 55.8° | 180.0° |
| O4 | B | C | H22 | 175.8° | 60.0° |
| O4 | B | C | H23 | 64.2° | 60.0° |
| O4 | B | O1 | H25 | 180.0° | 180.0° |
| O4 | B | O | H26 | 67.6° | 59.9° |
| B | C | C1 | H22 | 120.0° | 120.0° |
| B | C | C1 | H23 | 120.0° | 119.9° |
| B | C | C1 | C2 | 179.6° | 180.0° |
| B | C | C1 | H20 | 59.0° | 60.0° |
| B | C | C1 | H21 | 59.9° | 60.0° |
| B | C | H22 | H23 | 120.1° | 120.0° |
| C | B | O4 | H24 | 56.9° | 60.0° |
| C | B | O1 | H25 | 57.6° | 60.0° |
| C | B | O | H26 | 56.0° | 180.0° |
| O | B | C | C1 | 65.3° | 60.0° |
| O | B | C | H22 | 54.7° | 60.0° |
| O | B | C | H23 | 174.7° | 180.0° |
| O | B | O4 | H24 | 67.8° | 60.0° |
| O | B | O1 | H25 | 66.8° | 60.0° |
| C | C1 | C2 | H20 | 120.6° | 120.0° |
| C | C1 | C2 | H21 | 120.6° | 120.0° |
| C | C1 | C2 | C3 | 173.0° | 180.0° |
| C | C1 | C2 | H18 | 52.2° | 60.0° |
| C | C1 | C2 | H19 | 66.1° | 60.0° |
| C | C1 | H20 | H21 | 118.3° | 120.0° |
| C1 | C | H22 | H23 | 120.0° | 120.1° |
| C1 | C2 | C3 | H18 | 120.8° | 120.0° |
| C1 | C2 | C3 | H19 | 120.9° | 120.0° |
| C1 | C2 | C3 | C7 | 161.4° | 174.9° |
| C1 | C2 | C3 | C4 | 79.6° | 67.9° |
| C1 | C2 | C3 | H17 | 40.4° | 53.5° |
| C1 | C2 | H18 | H19 | 117.3° | 120.0° |
| C2 | C1 | H20 | H21 | 118.3° | 120.0° |
| C2 | C1 | C | H22 | 60.4° | 60.0° |
| C2 | C1 | C | H23 | 59.6° | 60.1° |
| C2 | C3 | C7 | N | 91.9° | 121.4° |
| C2 | C3 | C7 | C4 | 124.2° | 119.3° |
| C2 | C3 | C7 | H17 | 121.3° | 121.4° |
| C2 | C3 | C4 | H17 | 119.9° | 121.4° |
| C2 | C3 | C7 | C8 | 31.5° | 0.0° |
| C2 | C3 | C7 | C6 | 149.3° | 119.3° |
| C2 | C3 | C4 | C5 | 160.3° | 141.6° |
| C2 | C3 | C4 | H15 | 80.1° | 23.0° |
| C2 | C3 | C4 | H16 | 40.6° | 99.7° |
| C3 | C2 | H18 | H19 | 117.3° | 120.0° |
| C3 | C2 | C1 | H20 | 66.4° | 60.0° |
| C3 | C2 | C1 | H21 | 52.5° | 60.0° |
| O3 | C8 | C7 | N | 3.7° | 147.4° |
| O3 | C8 | C7 | C3 | 128.2° | 91.3° |
| O3 | C8 | O2 | C7 | 178.9° | 179.9° |
| O3 | C8 | C7 | C6 | 114.6° | 26.0° |
| O3 | C8 | O2 | H1 | 0.0° | 0.0° |
| N | C7 | C3 | C8 | 123.4° | 121.3° |
| N | C7 | C3 | C6 | 118.8° | 119.4° |
| N | C7 | C3 | C4 | 143.8° | 119.3° |
| N | C7 | C8 | O2 | 177.2° | 32.7° |
| N | C7 | C8 | C6 | 118.3° | 121.4° |
| N | C7 | C6 | C5 | 126.7° | 97.1° |
| C7 | N | H2 | H3 | 120.0° | 120.0° |
| C7 | N | H2 | H4 | 120.0° | 120.1° |
| C7 | N | H3 | H4 | 120.0° | 120.1° |
| N | C7 | C6 | H5 | 113.4° | 144.3° |
| N | C7 | C6 | H6 | 6.9° | 21.6° |
| N | C7 | C3 | H17 | 29.3° | 0.1° |
| C7 | C3 | C4 | H17 | 114.1° | 119.3° |
| C3 | C7 | C8 | O2 | 52.8° | 88.7° |
| C3 | C7 | C8 | C6 | 117.2° | 117.3° |
| C7 | C3 | C4 | C5 | 34.3° | 22.3° |
| C3 | C7 | C6 | C5 | 7.2° | 22.3° |
| C3 | C7 | N | H2 | 180.0° | 60.6° |
| C3 | C7 | N | H3 | 60.0° | 59.4° |
| C3 | C7 | N | H4 | 60.0° | 179.3° |
| C3 | C7 | C6 | H5 | 127.1° | 96.4° |
| C3 | C7 | C6 | H6 | 112.6° | 141.0° |
| C7 | C3 | C4 | H15 | 154.0° | 96.3° |
| C7 | C3 | C4 | H16 | 85.3° | 141.0° |
| C7 | C3 | C2 | H18 | 77.8° | 54.9° |
| C7 | C3 | C2 | H19 | 40.5° | 65.1° |
| C4 | C3 | C7 | C8 | 92.7° | 119.3° |
| C4 | C3 | C7 | C6 | 25.0° | 0.0° |
| C3 | C4 | C5 | H15 | 119.7° | 118.6° |
| C3 | C4 | C5 | H16 | 119.6° | 118.8° |
| C3 | C4 | C5 | C6 | 29.8° | 36.3° |
| C3 | C4 | C5 | C11 | 94.6° | 84.5° |
| C3 | C4 | C5 | C9 | 149.8° | 156.6° |
| C3 | C4 | H15 | H16 | 121.0° | 122.8° |
| C4 | C3 | C2 | H18 | 41.3° | 172.2° |
| C4 | C3 | C2 | H19 | 159.6° | 52.2° |
| O2 | C8 | C7 | C6 | 64.4° | 154.1° |
| C8 | C7 | C6 | C5 | 115.5° | 141.6° |
| C7 | C8 | O2 | H1 | 178.9° | 180.0° |
| C8 | C7 | N | H2 | 53.2° | 60.7° |
| C8 | C7 | N | H3 | 66.8° | 179.3° |
| C8 | C7 | N | H4 | 173.2° | 59.3° |
| C8 | C7 | C6 | H5 | 4.3° | 23.0° |
| C8 | C7 | C6 | H6 | 124.6° | 99.7° |
| C8 | C7 | C3 | H17 | 152.8° | 121.4° |
| C7 | C6 | C5 | C4 | 13.3° | 36.4° |
| C7 | C6 | C5 | H5 | 119.8° | 118.7° |
| C7 | C6 | C5 | H6 | 119.8° | 118.6° |
| C7 | C6 | C5 | C11 | 113.9° | 84.5° |
| C7 | C6 | C5 | C9 | 132.6° | 156.6° |
| C6 | C7 | N | H2 | 63.4° | 177.9° |
| C6 | C7 | N | H3 | 176.5° | 58.0° |
| C6 | C7 | N | H4 | 56.6° | 62.0° |
| C7 | C6 | H5 | H6 | 120.5° | 122.6° |
| C6 | C7 | C3 | H17 | 89.4° | 119.3° |
| C4 | C5 | C6 | C11 | 127.3° | 120.8° |
| C4 | C5 | C6 | C9 | 119.3° | 120.3° |
| C4 | C5 | C11 | C9 | 120.6° | 121.8° |
| C4 | C5 | C11 | N1 | 158.5° | 120.3° |
| C4 | C5 | C9 | C10 | 150.1° | 143.2° |
| C4 | C5 | C6 | H5 | 106.5° | 82.3° |
| C4 | C5 | C6 | H6 | 133.2° | 155.0° |
| C4 | C5 | C11 | H7 | 82.8° | 120.5° |
| C4 | C5 | C11 | H8 | 39.7° | 1.0° |
| C4 | C5 | C9 | H13 | 30.2° | 24.9° |
| C4 | C5 | C9 | H14 | 90.0° | 98.6° |
| C5 | C4 | H15 | H16 | 121.1° | 122.6° |
| C5 | C4 | C3 | H17 | 79.8° | 97.0° |
| C6 | C5 | C11 | C9 | 119.5° | 121.8° |
| C6 | C5 | C11 | N1 | 81.6° | 123.3° |
| C6 | C5 | C9 | C10 | 94.8° | 100.8° |
| C5 | C6 | H5 | H6 | 120.5° | 122.7° |
| C6 | C5 | C11 | H7 | 37.1° | 4.0° |
| C6 | C5 | C11 | H8 | 159.6° | 117.4° |
| C6 | C5 | C9 | H13 | 145.3° | 141.0° |
| C6 | C5 | C9 | H14 | 25.1° | 17.5° |
| C6 | C5 | C4 | H15 | 149.5° | 82.3° |
| C6 | C5 | C4 | H16 | 89.8° | 155.2° |
| C5 | C11 | N1 | H7 | 118.8° | 119.3° |
| C5 | C11 | N1 | H8 | 118.7° | 119.3° |
| C11 | C5 | C9 | C10 | 25.2° | 21.2° |
| C5 | C11 | N1 | C10 | 39.1° | 25.0° |
| C11 | C5 | C6 | H5 | 126.2° | 156.8° |
| C11 | C5 | C6 | H6 | 5.9° | 34.2° |
| C5 | C11 | H7 | H8 | 123.5° | 121.5° |
| C5 | C11 | N1 | H9 | 80.5° | 144.2° |
| C5 | C11 | N1 | H10 | 158.7° | 94.0° |
| C11 | C5 | C9 | H13 | 94.7° | 97.0° |
| C11 | C5 | C9 | H14 | 145.1° | 139.5° |
| C11 | C5 | C4 | H15 | 25.1° | 156.9° |
| C11 | C5 | C4 | H16 | 145.8° | 34.3° |
| C9 | C5 | C11 | N1 | 37.9° | 1.5° |
| C5 | C9 | C10 | H13 | 119.9° | 118.3° |
| C5 | C9 | C10 | H14 | 119.9° | 118.3° |
| C5 | C9 | C10 | N1 | 1.8° | 36.3° |
| C9 | C5 | C6 | H5 | 12.8° | 38.0° |
| C9 | C5 | C6 | H6 | 107.6° | 84.7° |
| C9 | C5 | C11 | H7 | 156.7° | 117.8° |
| C9 | C5 | C11 | H8 | 80.9° | 120.8° |
| C5 | C9 | C10 | H11 | 121.0° | 82.1° |
| C5 | C9 | C10 | H12 | 117.4° | 154.9° |
| C5 | C9 | H13 | H14 | 120.4° | 123.4° |
| C9 | C5 | C4 | H15 | 90.6° | 38.0° |
| C9 | C5 | C4 | H16 | 30.2° | 84.5° |
| C11 | N1 | C10 | C9 | 23.2° | 38.4° |
| C11 | N1 | C10 | H9 | 119.6° | 119.1° |
| C11 | N1 | C10 | H10 | 119.6° | 119.0° |
| N1 | C11 | H7 | H8 | 123.6° | 121.4° |
| C11 | N1 | H9 | H10 | 121.1° | 121.7° |
| C11 | N1 | C10 | H11 | 95.9° | 80.0° |
| C11 | N1 | C10 | H12 | 142.4° | 157.1° |
| C9 | C10 | N1 | H11 | 119.2° | 118.4° |
| C9 | C10 | N1 | H12 | 119.2° | 118.7° |
| C9 | C10 | N1 | H9 | 96.4° | 157.5° |
| C9 | C10 | N1 | H10 | 142.9° | 80.6° |
| C9 | C10 | H11 | H12 | 122.4° | 123.1° |
| C10 | C9 | H13 | H14 | 120.3° | 123.4° |
| C10 | N1 | C11 | H7 | 157.9° | 94.3° |
| C10 | N1 | C11 | H8 | 79.6° | 144.4° |
| C10 | N1 | H9 | H10 | 121.1° | 121.8° |
| N1 | C10 | H11 | H12 | 122.4° | 122.9° |
| N1 | C10 | C9 | H13 | 118.1° | 81.9° |
| N1 | C10 | C9 | H14 | 121.7° | 154.6° |
| H2 | N | H3 | H4 | 119.9° | 119.9° |
| H7 | C11 | N1 | H9 | 38.2° | 24.9° |
| H7 | C11 | N1 | H10 | 82.5° | 146.7° |
| H8 | C11 | N1 | H9 | 160.7° | 96.5° |
| H8 | C11 | N1 | H10 | 40.0° | 25.3° |
| H9 | N1 | C10 | H11 | 144.5° | 39.1° |
| H9 | N1 | C10 | H12 | 22.8° | 83.8° |
| H10 | N1 | C10 | H11 | 23.7° | 160.9° |
| H10 | N1 | C10 | H12 | 97.9° | 38.0° |
| H11 | C10 | C9 | H13 | 1.1° | 159.6° |
| H11 | C10 | C9 | H14 | 119.1° | 36.2° |
| H12 | C10 | C9 | H13 | 122.7° | 36.6° |
| H12 | C10 | C9 | H14 | 2.5° | 86.9° |
| H15 | C4 | C3 | H17 | 39.9° | 144.4° |
| H16 | C4 | C3 | H17 | 160.6° | 21.7° |
| H17 | C3 | C2 | H18 | 161.2° | 66.5° |
| H17 | C3 | C2 | H19 | 80.5° | 173.5° |
| H18 | C2 | C1 | H20 | 172.7° | 180.0° |
| H18 | C2 | C1 | H21 | 68.4° | 60.0° |
| H19 | C2 | C1 | H20 | 54.5° | 60.0° |
| H19 | C2 | C1 | H21 | 173.4° | NaN° |
| H20 | C1 | C | H22 | 179.0° | 180.0° |
| H20 | C1 | C | H23 | 61.0° | 59.9° |
| H21 | C1 | C | H22 | 60.1° | 60.0° |
| H21 | C1 | C | H23 | 179.9° | 179.9° |
