VUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | B | sing | 1.37Å | 1.46Å | |
| O3 | B | sing | 1.37Å | 1.47Å | |
| B | O2 | sing | 1.37Å | 1.46Å | |
| B | C9 | sing | 1.60Å | 1.58Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C | O1 | sing | 1.34Å | 1.30Å | |
| C | C1 | sing | 1.51Å | 1.55Å | |
| N | C2 | sing | 1.49Å | 1.50Å | |
| N | C1 | sing | 1.49Å | 1.50Å | |
| C6 | C3 | sing | 1.55Å | 1.55Å | |
| C6 | C1 | sing | 1.54Å | 1.57Å | |
| C6 | C5 | sing | 1.55Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C3 | N1 | sing | 1.48Å | 1.53Å | |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| N1 | C4 | sing | 1.48Å | 1.51Å | |
| 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 | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | B | O3 | 104.1° | 109.5° |
| O4 | B | O2 | 101.1° | 109.5° |
| O4 | B | C9 | 110.3° | 109.5° |
| B | O4 | H2 | 109.5° | 114.0° |
| O3 | B | O2 | 110.5° | 109.5° |
| O3 | B | C9 | 114.3° | 109.5° |
| B | O3 | H21 | 109.5° | 114.0° |
| O2 | B | C9 | 115.1° | 109.5° |
| B | O2 | H22 | 109.5° | 114.0° |
| B | C9 | C8 | 110.5° | 109.5° |
| B | C9 | H18 | 109.2° | 109.5° |
| B | C9 | H19 | 109.2° | 109.5° |
| C9 | C8 | C7 | 112.0° | 109.5° |
| C9 | C8 | H9 | 108.8° | 109.4° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C8 | C9 | H18 | 109.2° | 109.4° |
| C8 | C9 | H19 | 109.2° | 109.5° |
| C8 | C7 | C6 | 121.4° | 109.5° |
| C8 | C7 | H7 | 106.4° | 109.4° |
| C8 | C7 | H8 | 106.4° | 109.5° |
| C7 | C8 | H9 | 108.9° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C7 | C6 | C3 | 112.9° | 112.6° |
| C7 | C6 | C1 | 114.7° | 112.4° |
| C7 | C6 | C5 | 114.0° | 112.9° |
| C6 | C7 | H7 | 106.4° | 109.5° |
| C6 | C7 | H8 | 106.4° | 109.5° |
| O | C | O1 | 124.3° | 120.0° |
| O | C | C1 | 125.0° | 120.0° |
| O1 | C | C1 | 110.7° | 120.0° |
| C | O1 | H11 | 109.5° | 117.0° |
| C | C1 | N | 110.5° | 110.4° |
| C | C1 | C6 | 117.4° | 110.3° |
| C | C1 | H12 | 108.1° | 110.4° |
| C2 | N | C1 | 107.7° | 104.2° |
| N | C2 | C3 | 105.1° | 104.7° |
| N | C2 | H14 | 110.5° | 110.4° |
| N | C2 | H15 | 110.6° | 110.5° |
| C2 | N | H16 | 109.9° | 111.0° |
| N | C1 | C6 | 104.0° | 104.7° |
| N | C1 | H12 | 108.7° | 110.5° |
| C1 | N | H16 | 109.9° | 111.0° |
| C3 | C6 | C1 | 100.7° | 104.9° |
| C3 | C6 | C5 | 102.3° | 104.9° |
| C6 | C3 | C2 | 106.9° | 104.9° |
| C6 | C3 | N1 | 108.2° | 106.8° |
| C6 | C3 | H13 | 108.9° | 111.7° |
| C1 | C6 | C5 | 110.8° | 108.6° |
| C6 | C1 | H12 | 107.8° | 110.4° |
| C6 | C5 | C4 | 109.8° | 103.1° |
| C6 | C5 | H5 | 109.4° | 110.7° |
| C6 | C5 | H6 | 109.4° | 110.9° |
| C2 | C3 | N1 | 114.6° | 109.1° |
| C2 | C3 | H13 | 108.8° | 112.3° |
| C3 | C2 | H14 | 110.6° | 110.4° |
| C3 | C2 | H15 | 110.6° | 110.4° |
| C3 | N1 | C4 | 108.5° | 105.9° |
| C3 | N1 | H1 | 109.7° | 111.0° |
| N1 | C3 | H13 | 109.2° | 111.6° |
| C5 | C4 | N1 | 105.8° | 103.2° |
| C5 | C4 | H3 | 110.4° | 110.7° |
| C5 | C4 | H4 | 110.4° | 110.8° |
| C4 | C5 | H5 | 109.4° | 110.7° |
| C4 | C5 | H6 | 109.4° | 110.7° |
| C4 | N1 | H1 | 109.7° | 110.9° |
| N1 | C4 | H3 | 110.4° | 110.7° |
| N1 | C4 | H4 | 110.4° | 110.6° |
| H3 | C4 | H4 | 109.5° | 110.6° |
| H5 | C5 | H6 | 109.5° | 110.6° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H14 | C2 | H15 | 109.5° | 110.3° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | B | O3 | O2 | 107.8° | 120.0° |
| O4 | B | O3 | C9 | 120.4° | 120.0° |
| O4 | B | O2 | C9 | 118.8° | 120.0° |
| O4 | B | C9 | C8 | 169.8° | 180.0° |
| O4 | B | C9 | H18 | 49.7° | 60.0° |
| O4 | B | C9 | H19 | 70.0° | 60.0° |
| O4 | B | O3 | H21 | 180.0° | 60.0° |
| O4 | B | O2 | H22 | 180.0° | 179.9° |
| O3 | B | O2 | C9 | 131.4° | 120.0° |
| O3 | B | C9 | C8 | 73.4° | 60.0° |
| O3 | B | C9 | H18 | 166.5° | 180.0° |
| O3 | B | C9 | H19 | 46.8° | 60.0° |
| O3 | B | O2 | H22 | 70.2° | 60.0° |
| O3 | B | O4 | H2 | 180.0° | 60.0° |
| O2 | B | C9 | C8 | 56.2° | 60.0° |
| O2 | B | C9 | H18 | 63.9° | 60.0° |
| O2 | B | C9 | H19 | 176.4° | 180.0° |
| O2 | B | O3 | H21 | 72.2° | 60.0° |
| O2 | B | O4 | H2 | 65.3° | 180.0° |
| B | C9 | C8 | H18 | 120.1° | 120.0° |
| B | C9 | C8 | H19 | 120.2° | 120.0° |
| B | C9 | C8 | C7 | 158.1° | 180.0° |
| B | C9 | C8 | H9 | 37.7° | 60.0° |
| B | C9 | C8 | H10 | 81.5° | 60.0° |
| B | C9 | H18 | H19 | 119.5° | 120.1° |
| C9 | B | O3 | H21 | 59.6° | 180.0° |
| C9 | B | O2 | H22 | 61.2° | 60.0° |
| C9 | B | O4 | H2 | 57.0° | 60.0° |
| C9 | C8 | C7 | H9 | 120.4° | 120.0° |
| C9 | C8 | C7 | H10 | 120.4° | 120.0° |
| C9 | C8 | C7 | C6 | 172.5° | 178.5° |
| C9 | C8 | C7 | H7 | 50.8° | 61.5° |
| C9 | C8 | C7 | H8 | 65.9° | 58.4° |
| C9 | C8 | H9 | H10 | 118.8° | 120.0° |
| C8 | C9 | H18 | H19 | 119.5° | 120.0° |
| C8 | C7 | C6 | H7 | 121.7° | 120.0° |
| C8 | C7 | C6 | H8 | 121.7° | 120.0° |
| C8 | C7 | C6 | C3 | 67.8° | 55.9° |
| C8 | C7 | C6 | C1 | 177.6° | 174.1° |
| C8 | C7 | C6 | C5 | 48.3° | 62.6° |
| C8 | C7 | H7 | H8 | 114.6° | 120.0° |
| C7 | C8 | H9 | H10 | 118.8° | 120.0° |
| C7 | C8 | C9 | H18 | 81.8° | 60.0° |
| C7 | C8 | C9 | H19 | 37.9° | 60.0° |
| C7 | C6 | C1 | C | 40.1° | 19.9° |
| C7 | C6 | C1 | N | 82.2° | 98.9° |
| C7 | C6 | C3 | C1 | 122.8° | 122.5° |
| C7 | C6 | C3 | C5 | 122.9° | 123.1° |
| C7 | C6 | C1 | C5 | 130.8° | 125.6° |
| C7 | C6 | C3 | C2 | 93.4° | 122.8° |
| C7 | C6 | C3 | N1 | 142.7° | 121.5° |
| C7 | C6 | C5 | C4 | 146.0° | 144.7° |
| C7 | C6 | C5 | H5 | 26.0° | 96.9° |
| C7 | C6 | C5 | H6 | 93.9° | 26.2° |
| C6 | C7 | H7 | H8 | 114.6° | 120.0° |
| C6 | C7 | C8 | H9 | 67.1° | 58.5° |
| C6 | C7 | C8 | H10 | 52.1° | 61.5° |
| C7 | C6 | C1 | H12 | 162.5° | 142.2° |
| C7 | C6 | C3 | H13 | 24.0° | 0.8° |
| O | C | O1 | C1 | 179.1° | 180.0° |
| O | C | C1 | N | 3.5° | 18.3° |
| O | C | C1 | C6 | 115.4° | 97.0° |
| O | C | O1 | H11 | 0.0° | 0.0° |
| O | C | C1 | H12 | 122.4° | 140.8° |
| O1 | C | C1 | N | 175.5° | 161.7° |
| O1 | C | C1 | C6 | 65.5° | 83.1° |
| O1 | C | C1 | H12 | 56.7° | 39.2° |
| C | C1 | N | C2 | 162.3° | 158.4° |
| C | C1 | N | C6 | 126.8° | 118.8° |
| C | C1 | N | H12 | 118.5° | 122.4° |
| C | C1 | C6 | C3 | 161.6° | 142.6° |
| C | C1 | C6 | H12 | 122.3° | 122.3° |
| C | C1 | C6 | C5 | 90.7° | 105.7° |
| C1 | C | O1 | H11 | 179.1° | 180.0° |
| C | C1 | N | H16 | 42.6° | 38.9° |
| C2 | N | C1 | H16 | 119.7° | 119.5° |
| N | C2 | C3 | C6 | 9.2° | 24.2° |
| C2 | N | C1 | C6 | 35.5° | 39.6° |
| N | C2 | C3 | H14 | 119.3° | 118.8° |
| N | C2 | C3 | H15 | 119.3° | 119.0° |
| N | C2 | C3 | N1 | 110.7° | 138.3° |
| C2 | N | C1 | H12 | 79.2° | 79.2° |
| N | C2 | C3 | H13 | 126.7° | 97.4° |
| N | C2 | H14 | H15 | 122.0° | 122.5° |
| N | C1 | C6 | C3 | 39.3° | 23.7° |
| N | C1 | C6 | H12 | 115.3° | 118.9° |
| N | C1 | C6 | C5 | 147.0° | 135.5° |
| C1 | N | C2 | C3 | 16.4° | 39.8° |
| C1 | N | C2 | H14 | 102.9° | 158.5° |
| C1 | N | C2 | H15 | 135.7° | 79.1° |
| C3 | C6 | C1 | C5 | 107.7° | 111.7° |
| C6 | C3 | C2 | N1 | 119.9° | 114.1° |
| C6 | C3 | C2 | H13 | 117.5° | 121.5° |
| C6 | C3 | N1 | H13 | 118.5° | 122.4° |
| C3 | C6 | C5 | C4 | 23.9° | 21.8° |
| C6 | C3 | N1 | C4 | 9.3° | 25.8° |
| C6 | C3 | N1 | H1 | 110.5° | 146.3° |
| C3 | C6 | C5 | H5 | 96.1° | 140.2° |
| C3 | C6 | C5 | H6 | 143.9° | 96.7° |
| C3 | C6 | C7 | H7 | 170.6° | 64.1° |
| C3 | C6 | C7 | H8 | 53.9° | 175.9° |
| C3 | C6 | C1 | H12 | 76.1° | 95.2° |
| C6 | C3 | C2 | H14 | 128.5° | 142.9° |
| C6 | C3 | C2 | H15 | 110.1° | 94.8° |
| C1 | C6 | C3 | C2 | 29.4° | 0.2° |
| C1 | C6 | C3 | N1 | 94.5° | 115.9° |
| C1 | C6 | C5 | C4 | 82.7° | 89.9° |
| C1 | C6 | C5 | H5 | 157.2° | 28.4° |
| C1 | C6 | C5 | H6 | 37.3° | 151.6° |
| C1 | C6 | C7 | H7 | 56.0° | 54.1° |
| C1 | C6 | C7 | H8 | 60.7° | 65.9° |
| C1 | C6 | C3 | H13 | 146.8° | 121.7° |
| C6 | C1 | N | H16 | 84.2° | 79.9° |
| C5 | C6 | C3 | C2 | 143.7° | 114.1° |
| C5 | C6 | C3 | N1 | 19.8° | 1.6° |
| C6 | C5 | C4 | H5 | 120.0° | 118.4° |
| C6 | C5 | C4 | H6 | 120.0° | 118.6° |
| C6 | C5 | C4 | N1 | 18.9° | 37.6° |
| C6 | C5 | C4 | H3 | 138.3° | 80.9° |
| C6 | C5 | C4 | H4 | 100.5° | 156.1° |
| C6 | C5 | H5 | H6 | 119.9° | 123.3° |
| C5 | C6 | C7 | H7 | 73.3° | 177.4° |
| C5 | C6 | C7 | H8 | 170.0° | 57.4° |
| C5 | C6 | C1 | H12 | 31.6° | 16.6° |
| C5 | C6 | C3 | H13 | 98.8° | 123.9° |
| C2 | C3 | N1 | H13 | 122.4° | 124.7° |
| C2 | C3 | N1 | C4 | 128.4° | 87.1° |
| C2 | C3 | N1 | H1 | 8.6° | 33.4° |
| C3 | C2 | H14 | H15 | 122.1° | 122.3° |
| C3 | C2 | N | H16 | 103.3° | 79.7° |
| C3 | N1 | C4 | C5 | 5.7° | 39.7° |
| C3 | N1 | C4 | H1 | 119.8° | 120.5° |
| C3 | N1 | C4 | H3 | 125.1° | 78.8° |
| C3 | N1 | C4 | H4 | 113.8° | 158.2° |
| N1 | C3 | C2 | H14 | 8.6° | 102.9° |
| N1 | C3 | C2 | H15 | 130.0° | 19.3° |
| C5 | C4 | N1 | H3 | 119.4° | 118.5° |
| C5 | C4 | N1 | H4 | 119.4° | 118.6° |
| C5 | C4 | N1 | H1 | 125.5° | 160.2° |
| C5 | C4 | H3 | H4 | 121.7° | 123.2° |
| C4 | C5 | H5 | H6 | 119.9° | 123.1° |
| N1 | C4 | H3 | H4 | 121.7° | 123.0° |
| N1 | C4 | C5 | H5 | 101.1° | 156.0° |
| N1 | C4 | C5 | H6 | 139.0° | 81.0° |
| C4 | N1 | C3 | H13 | 109.2° | 148.2° |
| H1 | N1 | C4 | H3 | 115.1° | 41.7° |
| H1 | N1 | C4 | H4 | 6.1° | 81.3° |
| H1 | N1 | C3 | H13 | 131.0° | 91.3° |
| H3 | C4 | C5 | H5 | 18.3° | 37.5° |
| H3 | C4 | C5 | H6 | 101.6° | 160.5° |
| H4 | C4 | C5 | H5 | 139.5° | 85.6° |
| H4 | C4 | C5 | H6 | 19.5° | 37.5° |
| H7 | C7 | C8 | H9 | 171.2° | 178.5° |
| H7 | C7 | C8 | H10 | 69.6° | 58.5° |
| H8 | C7 | C8 | H9 | 54.5° | 61.5° |
| H8 | C7 | C8 | H10 | 173.7° | 178.5° |
| H9 | C8 | C9 | H18 | 157.8° | NaN° |
| H9 | C8 | C9 | H19 | 82.5° | 60.0° |
| H10 | C8 | C9 | H18 | 38.6° | 60.0° |
| H10 | C8 | C9 | H19 | 158.3° | 180.0° |
| H12 | C1 | N | H16 | 161.1° | 161.2° |
| H13 | C3 | C2 | H14 | 114.0° | 21.4° |
| H13 | C3 | C2 | H15 | 7.4° | 143.7° |
| H14 | C2 | N | H16 | 137.4° | 39.0° |
| H15 | C2 | N | H16 | 16.0° | 161.4° |
