QR4
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 | 1.50Å | |
| B | O3 | sing | 1.37Å | 1.47Å | |
| B | C8 | sing | 1.60Å | 1.56Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O | C4 | doub | 1.21Å | 1.22Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C5 | C3 | sing | 1.54Å | 1.59Å | |
| C5 | C9 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.55Å | |
| C4 | O1 | sing | 1.34Å | 1.32Å | |
| C3 | C2 | sing | 1.54Å | 1.59Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C2 | C10 | sing | 1.55Å | 1.54Å | |
| C2 | C1 | sing | 1.55Å | 1.54Å | |
| C10 | N1 | sing | 1.47Å | 1.51Å | |
| C1 | C | sing | 1.55Å | 1.51Å | |
| N1 | C | sing | 1.48Å | 1.50Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H23 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | B | O4 | 107.2° | 109.5° |
| O2 | B | O3 | 102.7° | 109.5° |
| O2 | B | C8 | 112.7° | 109.5° |
| B | O2 | H18 | 109.5° | 114.0° |
| O4 | B | O3 | 105.0° | 109.4° |
| O4 | B | C8 | 112.9° | 109.5° |
| B | O4 | H20 | 109.5° | 114.0° |
| O3 | B | C8 | 115.4° | 109.5° |
| B | O3 | H19 | 109.5° | 114.0° |
| B | C8 | C7 | 113.9° | 109.5° |
| B | C8 | H16 | 108.3° | 109.5° |
| B | C8 | H17 | 108.3° | 109.5° |
| C8 | C7 | C6 | 114.6° | 109.4° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C8 | C7 | H14 | 108.2° | 109.4° |
| C7 | C8 | H16 | 108.3° | 109.5° |
| C7 | C8 | H17 | 108.3° | 109.4° |
| C7 | C6 | C5 | 114.2° | 109.4° |
| C7 | C6 | H12 | 108.3° | 109.4° |
| C7 | C6 | H13 | 108.2° | 109.5° |
| C6 | C7 | H15 | 108.2° | 109.5° |
| C6 | C7 | H14 | 108.2° | 109.5° |
| C6 | C5 | C3 | 118.9° | 110.4° |
| C6 | C5 | C9 | 112.1° | 110.5° |
| C6 | C5 | H11 | 107.5° | 110.6° |
| C5 | C6 | H12 | 108.3° | 109.5° |
| C5 | C6 | H13 | 108.3° | 109.5° |
| O | C4 | C3 | 122.9° | 120.0° |
| O | C4 | O1 | 123.2° | 120.0° |
| N | C3 | C5 | 109.8° | 110.1° |
| N | C3 | C4 | 109.2° | 110.0° |
| N | C3 | C2 | 108.3° | 110.0° |
| C3 | N | H8 | 109.5° | 109.5° |
| C3 | N | H23 | 109.4° | 109.5° |
| C3 | N | H9 | 109.5° | 109.5° |
| C3 | C5 | C9 | 103.2° | 104.1° |
| C5 | C3 | C4 | 111.8° | 110.0° |
| C5 | C3 | C2 | 104.3° | 106.7° |
| C3 | C5 | H11 | 107.0° | 110.5° |
| C5 | C9 | C10 | 103.5° | 103.2° |
| C9 | C5 | H11 | 107.6° | 110.5° |
| C5 | C9 | H21 | 111.0° | 110.6° |
| C5 | C9 | H22 | 110.9° | 110.7° |
| C3 | C4 | O1 | 113.9° | 120.0° |
| C4 | C3 | C2 | 113.2° | 110.0° |
| C4 | O1 | H10 | 109.5° | 116.9° |
| C3 | C2 | C10 | 105.9° | 106.7° |
| C3 | C2 | C1 | 121.8° | 109.1° |
| C3 | C2 | H | 107.4° | 112.2° |
| C9 | C10 | C2 | 104.5° | 104.3° |
| C9 | C10 | N1 | 114.0° | 108.7° |
| C10 | C9 | H21 | 110.9° | 110.7° |
| C10 | C9 | H22 | 111.0° | 110.7° |
| C9 | C10 | H1 | 110.7° | 111.9° |
| C10 | C2 | C1 | 105.0° | 103.1° |
| C2 | C10 | N1 | 105.6° | 107.0° |
| C2 | C10 | H1 | 110.7° | 112.7° |
| C10 | C2 | H | 108.1° | 112.4° |
| C2 | C1 | C | 103.5° | 101.9° |
| C1 | C2 | H | 108.0° | 112.7° |
| C2 | C1 | H7 | 110.9° | 111.0° |
| C2 | C1 | H6 | 110.9° | 110.9° |
| C10 | N1 | C | 108.4° | 108.7° |
| N1 | C10 | H1 | 111.1° | 111.8° |
| C10 | N1 | H3 | 109.7° | 109.6° |
| C10 | N1 | H2 | 109.7° | 109.6° |
| C1 | C | N1 | 104.4° | 104.8° |
| C | C1 | H7 | 110.9° | 111.0° |
| C | C1 | H6 | 111.0° | 111.0° |
| C1 | C | H4 | 110.7° | 110.4° |
| C1 | C | H5 | 110.8° | 110.4° |
| C | N1 | H3 | 109.7° | 109.7° |
| C | N1 | H2 | 109.8° | 109.7° |
| N1 | C | H4 | 110.7° | 110.3° |
| N1 | C | H5 | 110.7° | 110.4° |
| H8 | N | H23 | 109.5° | 109.5° |
| H8 | N | H9 | 109.4° | 109.5° |
| H23 | N | H9 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.4° | 110.8° |
| H7 | C1 | H6 | 109.5° | 110.8° |
| H3 | N1 | H2 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 110.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H15 | C7 | H14 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | B | O4 | O3 | 108.8° | 120.0° |
| O2 | B | O4 | C8 | 124.7° | 120.0° |
| O2 | B | O3 | C8 | 123.1° | 120.1° |
| O2 | B | C8 | C7 | 169.1° | 180.0° |
| O2 | B | C8 | H16 | 48.4° | 60.0° |
| O2 | B | C8 | H17 | 70.3° | 60.0° |
| O2 | B | O4 | H20 | 180.0° | 59.9° |
| O2 | B | O3 | H19 | 180.0° | 180.0° |
| O4 | B | O3 | C8 | 125.0° | 120.0° |
| O4 | B | C8 | C7 | 69.3° | 60.0° |
| O4 | B | C8 | H16 | 170.0° | 180.0° |
| O4 | B | C8 | H17 | 51.3° | 60.0° |
| O4 | B | O3 | H19 | 68.0° | 60.0° |
| O4 | B | O2 | H18 | 180.0° | 60.0° |
| O3 | B | C8 | C7 | 51.5° | 60.0° |
| O3 | B | C8 | H16 | 69.2° | 60.0° |
| O3 | B | C8 | H17 | 172.1° | 179.9° |
| O3 | B | O4 | H20 | 71.2° | 60.1° |
| O3 | B | O2 | H18 | 69.6° | 180.0° |
| B | C8 | C7 | H16 | 120.7° | 120.0° |
| B | C8 | C7 | H17 | 120.6° | 120.0° |
| B | C8 | C7 | C6 | 171.1° | 180.0° |
| B | C8 | C7 | H15 | 50.4° | 60.0° |
| B | C8 | C7 | H14 | 68.1° | 60.0° |
| B | C8 | H16 | H17 | 118.0° | 120.0° |
| C8 | B | O4 | H20 | 55.3° | 179.9° |
| C8 | B | O3 | H19 | 56.9° | 60.0° |
| C8 | B | O2 | H18 | 55.2° | 60.0° |
| C8 | C7 | C6 | H15 | 120.8° | 120.0° |
| C8 | C7 | C6 | H14 | 120.7° | 119.9° |
| C8 | C7 | C6 | C5 | 156.8° | 180.0° |
| C8 | C7 | C6 | H12 | 82.5° | 60.0° |
| C8 | C7 | C6 | H13 | 36.1° | 60.0° |
| C8 | C7 | H15 | H14 | 117.7° | 119.9° |
| C7 | C8 | H16 | H17 | 118.0° | 120.0° |
| C7 | C6 | C5 | H12 | 120.7° | 119.9° |
| C7 | C6 | C5 | H13 | 120.7° | 120.0° |
| C7 | C6 | C5 | C3 | 161.4° | 172.1° |
| C7 | C6 | C5 | C9 | 78.2° | 73.2° |
| C7 | C6 | C5 | H11 | 39.9° | 49.5° |
| C7 | C6 | H12 | H13 | 117.8° | 120.0° |
| C6 | C7 | H15 | H14 | 117.7° | 120.1° |
| C6 | C7 | C8 | H16 | 68.2° | 60.0° |
| C6 | C7 | C8 | H17 | 50.5° | 60.0° |
| C6 | C5 | C3 | N | 94.5° | 97.1° |
| C6 | C5 | C3 | C9 | 124.8° | 118.6° |
| C6 | C5 | C3 | H11 | 121.8° | 122.6° |
| C6 | C5 | C9 | H11 | 118.0° | 122.8° |
| C6 | C5 | C3 | C4 | 26.9° | 24.3° |
| C6 | C5 | C3 | C2 | 149.6° | 143.6° |
| C6 | C5 | C9 | C10 | 170.3° | 156.4° |
| C6 | C5 | C9 | H21 | 70.6° | 85.1° |
| C6 | C5 | C9 | H22 | 51.3° | 38.0° |
| C5 | C6 | H12 | H13 | 117.9° | 120.1° |
| C5 | C6 | C7 | H15 | 36.1° | 60.0° |
| C5 | C6 | C7 | H14 | 82.4° | 60.0° |
| O | C4 | C3 | N | 5.4° | 154.0° |
| O | C4 | C3 | C5 | 127.1° | 32.6° |
| O | C4 | C3 | O1 | 179.0° | 179.7° |
| O | C4 | C3 | C2 | 115.4° | 84.6° |
| O | C4 | O1 | H10 | 0.0° | 0.1° |
| N | C3 | C5 | C4 | 121.4° | 121.4° |
| N | C3 | C5 | C2 | 115.9° | 119.3° |
| N | C3 | C5 | C9 | 140.7° | 144.2° |
| N | C3 | C4 | C2 | 120.8° | 121.3° |
| N | C3 | C4 | O1 | 175.6° | 25.7° |
| N | C3 | C2 | C10 | 116.4° | 121.7° |
| N | C3 | C2 | C1 | 124.0° | 127.6° |
| C3 | N | H8 | H23 | 120.0° | 120.0° |
| C3 | N | H8 | H9 | 120.0° | 120.0° |
| C3 | N | H23 | H9 | 120.0° | 120.0° |
| N | C3 | C5 | H11 | 27.3° | 25.5° |
| N | C3 | C2 | H | 1.1° | 1.9° |
| C3 | C5 | C9 | H11 | 112.9° | 118.6° |
| C5 | C3 | C4 | C2 | 117.5° | 117.2° |
| C5 | C3 | C4 | O1 | 53.8° | 147.1° |
| C3 | C5 | C9 | C10 | 41.2° | 37.8° |
| C5 | C3 | C2 | C10 | 0.6° | 2.4° |
| C5 | C3 | C2 | C1 | 119.0° | 113.1° |
| C5 | C3 | N | H8 | 180.0° | 62.1° |
| C5 | C3 | N | H23 | 60.0° | 57.9° |
| C5 | C3 | N | H9 | 60.0° | 177.9° |
| C3 | C5 | C9 | H21 | 160.3° | 156.3° |
| C3 | C5 | C9 | H22 | 77.8° | 80.6° |
| C5 | C3 | C2 | H | 115.9° | 121.2° |
| C3 | C5 | C6 | H12 | 77.9° | 52.2° |
| C3 | C5 | C6 | H13 | 40.7° | 67.9° |
| C9 | C5 | C3 | C4 | 98.0° | 94.4° |
| C9 | C5 | C3 | C2 | 24.7° | 24.9° |
| C5 | C9 | C10 | H21 | 119.1° | 118.4° |
| C5 | C9 | C10 | H22 | 119.0° | 118.4° |
| C5 | C9 | C10 | C2 | 42.2° | 36.3° |
| C5 | C9 | C10 | N1 | 157.0° | 150.2° |
| C5 | C9 | H21 | H22 | 122.8° | 123.1° |
| C5 | C9 | C10 | H1 | 76.9° | 85.8° |
| C9 | C5 | C6 | H12 | 42.5° | 166.9° |
| C9 | C5 | C6 | H13 | 161.1° | 46.8° |
| C4 | C3 | C2 | C10 | 122.3° | 116.9° |
| C4 | C3 | C2 | C1 | 2.7° | 6.2° |
| C3 | C4 | O1 | H10 | 179.0° | 179.8° |
| C4 | C3 | N | H8 | 57.1° | 59.3° |
| C4 | C3 | N | H23 | 62.9° | 179.3° |
| C4 | C3 | N | H9 | 177.1° | 60.7° |
| C4 | C3 | C5 | H11 | 148.7° | 146.9° |
| C4 | C3 | C2 | H | 122.4° | 119.5° |
| O1 | C4 | C3 | C2 | 63.6° | 95.7° |
| C3 | C2 | C10 | C9 | 25.8° | 21.1° |
| C3 | C2 | C10 | C1 | 130.1° | 114.8° |
| C3 | C2 | C10 | H | 114.8° | 123.5° |
| C3 | C2 | C1 | H | 124.8° | 125.4° |
| C3 | C2 | C10 | N1 | 146.4° | 136.2° |
| C3 | C2 | C1 | C | 152.5° | 148.3° |
| C2 | C3 | N | H8 | 66.6° | 179.3° |
| C2 | C3 | N | H23 | 173.4° | 59.3° |
| C2 | C3 | N | H9 | 53.4° | 60.7° |
| C2 | C3 | C5 | H11 | 88.6° | 93.8° |
| C3 | C2 | C10 | H1 | 93.3° | 100.5° |
| C3 | C2 | C1 | H7 | 33.5° | 30.1° |
| C3 | C2 | C1 | H6 | 88.4° | 93.6° |
| C9 | C10 | C2 | N1 | 120.6° | 115.1° |
| C9 | C10 | C2 | H1 | 119.2° | 121.6° |
| C9 | C10 | C2 | C1 | 104.2° | 93.7° |
| C9 | C10 | N1 | H1 | 125.9° | 124.0° |
| C9 | C10 | N1 | C | 120.3° | 114.1° |
| C10 | C9 | C5 | H11 | 71.7° | 80.8° |
| C10 | C9 | H21 | H22 | 122.8° | 123.1° |
| C9 | C10 | C2 | H | 140.7° | 144.6° |
| C9 | C10 | N1 | H3 | 119.9° | 126.1° |
| C9 | C10 | N1 | H2 | 0.4° | 5.8° |
| C10 | C2 | C1 | H | 115.2° | 121.5° |
| C2 | C10 | N1 | H1 | 120.0° | 123.9° |
| C10 | C2 | C1 | C | 32.5° | 35.1° |
| C2 | C10 | N1 | C | 6.2° | 1.9° |
| C2 | C10 | C9 | H21 | 161.3° | 154.7° |
| C2 | C10 | C9 | H22 | 76.8° | 82.1° |
| C10 | C2 | C1 | H7 | 86.5° | 83.0° |
| C10 | C2 | C1 | H6 | 151.6° | 153.3° |
| C2 | C10 | N1 | H3 | 126.0° | 121.8° |
| C2 | C10 | N1 | H2 | 113.7° | 117.9° |
| C1 | C2 | C10 | N1 | 16.3° | 21.4° |
| C2 | C1 | C | H7 | 119.0° | 118.2° |
| C2 | C1 | C | H6 | 119.0° | 118.1° |
| C2 | C1 | C | N1 | 36.2° | 37.1° |
| C1 | C2 | C10 | H1 | 136.6° | 144.7° |
| C2 | C1 | H7 | H6 | 122.7° | 123.7° |
| C2 | C1 | C | H4 | 155.4° | 155.9° |
| C2 | C1 | C | H5 | 83.0° | 81.7° |
| C10 | N1 | C | C1 | 26.7° | 24.7° |
| C10 | N1 | C | H3 | 119.8° | 119.8° |
| C10 | N1 | C | H2 | 119.8° | 119.8° |
| N1 | C10 | C9 | H21 | 83.9° | 91.4° |
| N1 | C10 | C9 | H22 | 37.9° | 31.8° |
| N1 | C10 | C2 | H | 98.8° | 100.3° |
| C10 | N1 | H3 | H2 | 120.5° | 120.3° |
| C10 | N1 | C | H4 | 145.9° | 143.5° |
| C10 | N1 | C | H5 | 92.5° | 94.1° |
| C1 | C | N1 | H4 | 119.2° | 118.8° |
| C1 | C | N1 | H5 | 119.2° | 118.8° |
| C | C1 | C2 | H | 82.6° | 86.3° |
| C | C1 | H7 | H6 | 122.8° | 123.8° |
| C1 | C | N1 | H3 | 146.5° | 144.5° |
| C1 | C | N1 | H2 | 93.1° | 95.2° |
| C1 | C | H4 | H5 | 122.4° | 122.4° |
| C | N1 | C10 | H1 | 113.8° | 121.9° |
| N1 | C | C1 | H7 | 82.9° | 81.1° |
| N1 | C | C1 | H6 | 155.2° | 155.3° |
| C | N1 | H3 | H2 | 120.5° | 120.5° |
| N1 | C | H4 | H5 | 122.3° | 122.3° |
| H8 | N | H23 | H9 | 120.0° | 120.0° |
| H11 | C5 | C9 | H21 | 47.4° | 37.6° |
| H11 | C5 | C9 | H22 | 169.3° | 160.8° |
| H11 | C5 | C6 | H12 | 160.5° | 70.4° |
| H11 | C5 | C6 | H13 | 80.8° | 169.5° |
| H21 | C9 | C10 | H1 | 42.2° | 32.6° |
| H22 | C9 | C10 | H1 | 164.1° | 155.7° |
| H1 | C10 | C2 | H | 21.5° | 23.0° |
| H1 | C10 | N1 | H3 | 6.0° | 2.0° |
| H1 | C10 | N1 | H2 | 126.3° | 118.2° |
| H | C2 | C1 | H7 | 158.3° | 155.5° |
| H | C2 | C1 | H6 | 36.4° | 31.8° |
| H7 | C1 | C | H4 | 36.3° | 37.7° |
| H7 | C1 | C | H5 | 158.0° | 160.1° |
| H6 | C1 | C | H4 | 85.6° | 85.9° |
| H6 | C1 | C | H5 | 36.0° | 36.5° |
| H3 | N1 | C | H4 | 94.3° | 96.7° |
| H3 | N1 | C | H5 | 27.3° | 25.7° |
| H2 | N1 | C | H4 | 26.1° | 23.7° |
| H2 | N1 | C | H5 | 147.7° | 146.0° |
| H12 | C6 | C7 | H15 | 156.8° | 180.0° |
| H12 | C6 | C7 | H14 | 38.3° | 59.9° |
| H13 | C6 | C7 | H15 | 84.6° | 60.0° |
| H13 | C6 | C7 | H14 | 156.9° | 180.0° |
| H15 | C7 | C8 | H16 | 171.1° | 180.0° |
| H15 | C7 | C8 | H17 | 70.2° | 60.0° |
| H14 | C7 | C8 | H16 | 52.6° | 60.0° |
| H14 | C7 | C8 | H17 | 171.3° | 180.0° |
