VQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.50Å | 1.52Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | C6 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.52Å | 1.55Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.52Å | 1.54Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 184.79Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | N2 | sing | 1.47Å | 0.00Å | |
| N2 | N3 | doub | 1.12Å | 0.00Å | |
| N3 | N4 | doub | 1.12Å | 0.00Å | |
| C14 | H23 | sing | 1.09Å | 0.00Å | |
| C14 | H26 | sing | 1.09Å | 0.00Å | |
| C15 | H27 | sing | 1.09Å | 0.00Å | |
| C15 | H28 | sing | 1.09Å | 0.00Å | |
| N1 | C4 | sing | 1.46Å | 2.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 110.6° | 108.8° |
| O3 | C2 | C3 | 109.7° | 108.9° |
| O3 | C2 | H2 | 109.7° | 108.7° |
| C2 | O3 | H12 | 109.5° | 114.0° |
| C13 | C12 | C11 | 114.2° | 109.5° |
| C12 | C13 | H24 | 113.3° | 109.5° |
| C12 | C13 | H25 | 113.3° | 109.5° |
| C13 | C12 | H21 | 108.3° | 109.5° |
| C13 | C12 | H22 | 108.3° | 109.4° |
| C12 | C13 | C14 | 93.3° | 109.5° |
| C1 | C2 | C3 | 109.9° | 112.4° |
| C2 | C1 | O2 | 111.3° | 108.8° |
| C2 | C1 | C6 | 109.2° | 112.9° |
| C2 | C1 | H1 | 108.1° | 108.7° |
| C1 | C2 | H2 | 108.6° | 108.8° |
| C2 | C3 | O4 | 109.5° | 108.8° |
| C2 | C3 | C4 | 113.8° | 113.3° |
| C3 | C2 | H2 | 108.4° | 109.1° |
| C2 | C3 | H3 | 108.1° | 108.9° |
| O2 | C1 | C6 | 111.2° | 108.8° |
| O2 | C1 | H1 | 109.1° | 108.7° |
| C1 | O2 | H11 | 109.5° | 114.0° |
| C1 | C6 | C7 | 113.7° | 108.9° |
| C1 | C6 | C5 | 114.1° | 112.3° |
| C1 | C6 | H7 | 105.5° | 108.8° |
| C6 | C1 | H1 | 107.8° | 108.8° |
| C12 | C11 | C10 | 115.0° | 109.5° |
| C12 | C11 | H20 | 108.1° | 109.5° |
| C12 | C11 | H19 | 108.1° | 109.4° |
| C11 | C12 | H21 | 108.3° | 109.5° |
| C11 | C12 | H22 | 108.3° | 109.5° |
| C7 | C6 | C5 | 111.7° | 108.9° |
| C6 | C7 | O1 | 111.2° | 109.5° |
| C7 | C6 | H7 | 105.6° | 108.9° |
| C6 | C7 | H8 | 109.0° | 109.5° |
| C6 | C7 | H9 | 109.0° | 109.5° |
| C6 | C5 | C4 | 117.3° | 120.6° |
| C6 | C5 | N1 | 110.7° | 116.2° |
| C6 | C5 | H6 | 105.5° | 115.2° |
| C5 | C6 | H7 | 105.3° | 108.9° |
| O4 | C3 | C4 | 108.2° | 108.0° |
| O4 | C3 | H3 | 109.2° | 108.8° |
| C3 | O4 | H13 | 109.5° | 114.0° |
| C3 | C4 | C5 | 117.6° | 119.5° |
| C3 | C4 | H4 | 121.3° | 114.6° |
| C4 | C3 | H3 | 107.9° | 108.9° |
| C3 | C4 | N1 | 118.6° | 120.6° |
| O1 | C7 | H8 | 109.1° | 109.5° |
| O1 | C7 | H9 | 109.0° | 109.4° |
| C7 | O1 | H10 | 109.5° | 114.1° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C9 | C8 | O5 | 121.7° | 120.0° |
| C9 | C8 | N1 | 115.0° | 120.0° |
| C8 | C9 | H15 | 108.6° | 109.5° |
| C8 | C9 | H16 | 108.6° | 109.5° |
| C9 | C10 | C11 | 113.9° | 109.5° |
| C9 | C10 | H17 | 108.3° | 109.5° |
| C9 | C10 | H18 | 108.3° | 109.5° |
| C10 | C9 | H15 | 108.6° | 109.5° |
| C10 | C9 | H16 | 108.7° | 109.4° |
| C11 | C10 | H17 | 108.4° | 109.5° |
| C11 | C10 | H18 | 108.3° | 109.5° |
| C10 | C11 | H20 | 108.1° | 109.5° |
| C10 | C11 | H19 | 108.1° | 109.5° |
| O5 | C8 | N1 | 123.2° | 120.0° |
| C8 | N1 | C5 | 125.9° | 148.7° |
| C8 | N1 | C4 | 104.9° | 148.8° |
| C4 | C5 | N1 | 110.6° | 58.2° |
| C5 | C4 | H4 | 121.1° | 115.9° |
| C4 | C5 | H6 | 105.5° | 117.3° |
| C5 | C4 | N1 | 33.7° | 59.3° |
| N1 | C5 | H6 | 106.4° | 117.3° |
| C5 | N1 | C4 | 35.7° | 62.5° |
| H4 | C4 | N1 | 108.8° | 115.9° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H24 | C13 | H25 | 109.5° | 109.5° |
| H24 | C13 | C14 | 113.3° | 109.4° |
| H25 | C13 | C14 | 113.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H20 | C11 | H19 | 109.5° | 109.4° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| C13 | C14 | C15 | 90.0° | 109.5° |
| C13 | C14 | H23 | 90.0° | 109.4° |
| C13 | C14 | H26 | 90.0° | 109.5° |
| C14 | C15 | N2 | 90.0° | 109.5° |
| C15 | C14 | H23 | 90.0° | 109.4° |
| C15 | C14 | H26 | 90.0° | 109.5° |
| C14 | C15 | H27 | 90.0° | 109.5° |
| C14 | C15 | H28 | 90.0° | 109.5° |
| C15 | N2 | N3 | 90.0° | 120.0° |
| N2 | C15 | H27 | 90.0° | 109.5° |
| N2 | C15 | H28 | 90.0° | 109.5° |
| N2 | N3 | N4 | 90.0° | 180.0° |
| H23 | C14 | H26 | 90.0° | 109.5° |
| H27 | C15 | H28 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | C3 | 121.2° | 120.7° |
| O3 | C2 | C1 | H2 | 120.4° | 118.3° |
| O3 | C2 | C3 | H2 | 119.7° | 118.5° |
| O3 | C2 | C1 | O2 | 68.6° | 62.9° |
| O3 | C2 | C1 | C6 | 168.3° | 176.2° |
| O3 | C2 | C3 | O4 | 70.0° | 71.6° |
| O3 | C2 | C3 | C4 | 168.7° | 168.3° |
| O3 | C2 | C1 | H1 | 51.2° | 55.4° |
| O3 | C2 | C3 | H3 | 48.8° | 46.9° |
| C13 | C12 | C11 | H21 | 120.7° | 120.0° |
| C13 | C12 | C11 | H22 | 120.7° | 120.0° |
| C13 | C12 | C11 | C10 | 103.2° | 180.0° |
| C12 | C13 | H24 | H25 | 127.6° | 120.0° |
| C12 | C13 | H24 | C14 | 104.8° | 120.0° |
| C12 | C13 | H25 | C14 | 104.8° | 120.0° |
| C13 | C12 | C11 | H20 | 136.0° | 60.0° |
| C13 | C12 | C11 | H19 | 17.6° | 60.0° |
| C13 | C12 | H21 | H22 | 117.9° | 120.0° |
| C12 | C13 | C14 | C15 | 90.0° | 180.0° |
| C12 | C13 | C14 | H23 | 90.0° | 60.1° |
| C12 | C13 | C14 | H26 | 90.0° | 59.9° |
| C1 | C2 | C3 | H2 | 118.5° | 120.8° |
| C2 | C1 | O2 | C6 | 122.0° | 123.4° |
| C2 | C1 | O2 | H1 | 119.2° | 118.3° |
| C2 | C1 | C6 | H1 | 117.3° | 120.8° |
| C2 | C1 | C6 | C7 | 173.0° | 167.2° |
| C2 | C1 | C6 | C5 | 43.3° | 46.5° |
| C1 | C2 | C3 | O4 | 168.1° | 167.8° |
| C1 | C2 | C3 | C4 | 46.9° | 47.6° |
| C2 | C1 | C6 | H7 | 71.8° | 74.2° |
| C2 | C1 | O2 | H11 | 180.0° | 56.6° |
| C1 | C2 | C3 | H3 | 73.0° | 73.8° |
| C1 | C2 | O3 | H12 | 180.0° | 60.0° |
| C3 | C2 | C1 | O2 | 52.6° | 57.9° |
| C3 | C2 | C1 | C6 | 70.5° | 63.0° |
| C2 | C3 | O4 | C4 | 124.6° | 123.4° |
| C2 | C3 | O4 | H3 | 118.1° | 118.5° |
| C2 | C3 | C4 | H3 | 119.9° | 121.3° |
| C2 | C3 | C4 | C5 | 1.3° | 20.2° |
| C2 | C3 | C4 | H4 | 179.3° | 164.5° |
| C3 | C2 | C1 | H1 | 172.4° | 176.2° |
| C3 | C2 | O3 | H12 | 58.7° | 177.1° |
| C2 | C3 | O4 | H13 | 180.0° | 60.0° |
| C2 | C3 | C4 | N1 | 39.7° | 49.4° |
| O2 | C1 | C6 | H1 | 119.5° | 118.3° |
| O2 | C1 | C6 | C7 | 49.8° | 46.3° |
| O2 | C1 | C6 | C5 | 79.9° | 74.4° |
| O2 | C1 | C6 | H7 | 165.0° | 164.9° |
| O2 | C1 | C2 | H2 | 171.0° | 178.9° |
| C1 | C6 | C7 | C5 | 130.9° | 122.8° |
| C1 | C6 | C7 | H7 | 115.2° | 118.6° |
| C1 | C6 | C5 | H7 | 115.2° | 120.6° |
| C1 | C6 | C7 | O1 | 169.9° | 62.3° |
| C1 | C6 | C5 | C4 | 4.1° | 19.1° |
| C1 | C6 | C5 | N1 | 124.1° | 86.2° |
| C1 | C6 | C5 | H6 | 121.2° | 131.1° |
| C1 | C6 | C7 | H8 | 49.6° | 57.8° |
| C1 | C6 | C7 | H9 | 69.8° | 177.7° |
| C6 | C1 | C2 | H2 | 47.9° | 58.0° |
| C6 | C1 | O2 | H11 | 58.0° | 180.0° |
| C12 | C11 | C10 | C9 | 65.9° | 180.0° |
| C12 | C11 | C10 | H20 | 120.8° | 120.0° |
| C12 | C11 | C10 | H19 | 120.8° | 120.0° |
| C12 | C11 | C10 | H17 | 173.4° | 60.0° |
| C12 | C11 | C10 | H18 | 54.7° | 60.0° |
| C11 | C12 | C13 | H24 | 2.2° | 60.0° |
| C11 | C12 | C13 | H25 | 123.4° | 60.0° |
| C12 | C11 | H20 | H19 | 117.5° | 119.9° |
| C11 | C12 | H21 | H22 | 117.9° | 120.0° |
| C11 | C12 | C13 | C14 | 119.4° | 180.0° |
| C7 | C6 | C5 | H7 | 114.1° | 118.7° |
| C6 | C7 | O1 | H8 | 120.3° | 120.1° |
| C6 | C7 | O1 | H9 | 120.2° | 120.0° |
| C7 | C6 | C5 | C4 | 126.6° | 139.9° |
| C7 | C6 | C5 | N1 | 105.2° | 153.1° |
| C7 | C6 | C5 | H6 | 9.5° | 10.4° |
| C6 | C7 | H8 | H9 | 119.2° | 120.0° |
| C7 | C6 | C1 | H1 | 69.8° | 72.0° |
| C6 | C7 | O1 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 27.2° | 6.4° |
| C5 | C6 | C7 | O1 | 59.2° | 175.0° |
| C6 | C5 | N1 | C8 | 69.4° | 68.7° |
| C6 | C5 | C4 | N1 | 128.3° | 103.7° |
| C6 | C5 | C4 | H6 | 117.1° | 149.7° |
| C6 | C5 | N1 | H6 | 114.1° | 142.0° |
| C6 | C5 | C4 | H4 | 154.8° | 150.3° |
| C5 | C6 | C7 | H8 | 179.5° | 64.9° |
| C5 | C6 | C7 | H9 | 61.0° | 55.0° |
| C5 | C6 | C1 | H1 | 160.6° | 167.3° |
| O4 | C3 | C4 | H3 | 118.1° | 118.0° |
| O4 | C3 | C4 | C5 | 120.6° | 140.9° |
| O4 | C3 | C4 | H4 | 57.4° | 74.9° |
| O4 | C3 | C2 | H2 | 49.6° | 46.9° |
| O4 | C3 | C4 | N1 | 82.3° | 71.2° |
| C3 | C4 | N1 | C8 | 34.5° | 71.7° |
| C3 | C4 | C5 | H4 | 178.0° | 143.9° |
| C3 | C4 | C5 | N1 | 101.0° | 110.1° |
| C3 | C4 | H4 | N1 | 143.1° | 147.7° |
| C3 | C4 | C5 | H6 | 144.3° | 143.2° |
| C4 | C3 | C2 | H2 | 71.6° | 73.2° |
| C4 | C3 | O4 | H13 | 55.4° | 176.6° |
| O1 | C7 | C6 | H7 | 54.8° | 56.3° |
| O1 | C7 | H8 | H9 | 119.2° | 119.9° |
| C8 | C9 | C10 | H15 | 120.5° | 120.0° |
| C8 | C9 | C10 | H16 | 120.5° | 120.0° |
| C8 | C9 | C10 | C11 | 162.8° | 180.0° |
| C9 | C8 | O5 | N1 | 177.6° | 180.0° |
| C9 | C8 | N1 | C5 | 110.7° | 180.0° |
| C8 | C9 | C10 | H17 | 42.1° | 60.0° |
| C8 | C9 | C10 | H18 | 76.6° | 60.0° |
| C8 | C9 | H15 | H16 | 118.5° | 120.1° |
| C9 | C8 | N1 | C4 | 143.0° | 0.0° |
| C9 | C10 | C11 | H17 | 120.7° | 120.0° |
| C9 | C10 | C11 | H18 | 120.7° | 120.0° |
| C10 | C9 | C8 | O5 | 79.5° | 0.0° |
| C10 | C9 | C8 | N1 | 98.3° | 180.0° |
| C9 | C10 | H17 | H18 | 118.0° | 120.0° |
| C10 | C9 | H15 | H16 | 118.5° | 119.9° |
| C9 | C10 | C11 | H20 | 173.2° | 60.0° |
| C9 | C10 | C11 | H19 | 54.9° | 60.0° |
| C11 | C10 | H17 | H18 | 118.0° | 120.0° |
| C11 | C10 | C9 | H15 | 76.7° | 60.0° |
| C11 | C10 | C9 | H16 | 42.3° | 60.0° |
| C10 | C11 | H20 | H19 | 117.5° | 120.0° |
| C10 | C11 | C12 | H21 | 17.5° | 60.0° |
| C10 | C11 | C12 | H22 | 136.2° | 60.0° |
| O5 | C8 | N1 | C5 | 71.6° | 0.0° |
| O5 | C8 | C9 | H15 | 41.0° | 120.0° |
| O5 | C8 | C9 | H16 | 160.0° | 120.0° |
| O5 | C8 | N1 | C4 | 39.2° | 180.0° |
| C8 | N1 | C4 | C5 | 132.0° | 180.0° |
| C8 | N1 | C4 | H4 | 109.7° | 74.0° |
| C8 | N1 | C5 | H6 | 176.5° | 73.3° |
| N1 | C8 | C9 | H15 | 141.2° | 60.0° |
| N1 | C8 | C9 | H16 | 22.2° | 60.0° |
| C4 | C5 | N1 | H6 | 114.1° | 106.7° |
| C5 | C4 | H4 | N1 | 34.8° | 66.7° |
| C4 | C5 | C6 | H7 | 119.3° | 101.5° |
| C5 | C4 | C3 | H3 | 121.3° | 101.1° |
| N1 | C5 | C6 | H7 | 8.9° | 34.5° |
| H4 | C4 | C5 | H6 | 37.7° | 0.6° |
| H4 | C4 | C3 | H3 | 60.8° | 43.1° |
| H6 | C5 | C6 | H7 | 123.6° | 108.3° |
| H7 | C6 | C7 | H8 | 65.5° | 176.4° |
| H7 | C6 | C7 | H9 | 175.0° | 63.7° |
| H7 | C6 | C1 | H1 | 45.5° | 46.6° |
| H8 | C7 | O1 | H10 | 59.8° | 59.9° |
| H9 | C7 | O1 | H10 | 59.8° | 60.0° |
| H17 | C10 | C9 | H15 | 162.6° | 180.0° |
| H17 | C10 | C9 | H16 | 78.4° | 60.0° |
| H17 | C10 | C11 | H20 | 52.6° | 180.0° |
| H17 | C10 | C11 | H19 | 65.8° | 59.9° |
| H18 | C10 | C9 | H15 | 43.9° | 60.0° |
| H18 | C10 | C9 | H16 | 162.9° | 180.0° |
| H18 | C10 | C11 | H20 | 66.1° | 60.0° |
| H18 | C10 | C11 | H19 | 175.5° | 180.0° |
| H24 | C13 | H25 | C14 | 127.6° | 120.0° |
| H24 | C13 | C12 | H21 | 118.5° | 60.0° |
| H24 | C13 | C12 | H22 | 122.8° | 180.0° |
| H24 | C13 | C14 | C15 | 90.0° | 60.0° |
| H24 | C13 | C14 | H23 | 90.0° | 180.0° |
| H24 | C13 | C14 | H26 | 90.0° | 60.0° |
| H25 | C13 | C12 | H21 | 115.9° | 180.0° |
| H25 | C13 | C12 | H22 | 2.7° | 60.0° |
| H25 | C13 | C14 | C15 | 90.0° | 60.0° |
| H25 | C13 | C14 | H23 | 90.0° | 60.0° |
| H25 | C13 | C14 | H26 | 90.0° | 180.0° |
| H1 | C1 | C2 | H2 | 69.2° | 62.8° |
| H1 | C1 | O2 | H11 | 60.8° | 61.6° |
| H2 | C2 | C3 | H3 | 168.5° | 165.4° |
| H2 | C2 | O3 | H12 | 60.2° | 58.3° |
| H3 | C3 | O4 | H13 | 61.8° | 58.5° |
| H3 | C3 | C4 | N1 | 159.6° | 170.8° |
| H20 | C11 | C12 | H21 | 103.3° | 60.0° |
| H20 | C11 | C12 | H22 | 15.3° | 180.0° |
| H19 | C11 | C12 | H21 | 138.3° | 180.0° |
| H19 | C11 | C12 | H22 | 103.0° | 60.0° |
| H21 | C12 | C13 | C14 | 1.3° | 60.0° |
| H22 | C12 | C13 | C14 | 120.0° | 60.1° |
| C13 | C14 | C15 | H23 | 90.0° | 119.9° |
| C13 | C14 | C15 | H26 | 90.0° | 120.0° |
| C13 | C14 | C15 | N2 | 90.0° | 180.0° |
| C13 | C14 | H23 | H26 | 90.0° | 120.0° |
| C13 | C14 | C15 | H27 | 90.0° | 60.0° |
| C13 | C14 | C15 | H28 | 90.0° | 60.0° |
| C14 | C15 | N2 | H27 | 90.0° | 120.0° |
| C14 | C15 | N2 | H28 | 90.0° | 120.0° |
| C14 | C15 | N2 | N3 | 90.0° | 120.0° |
| C15 | C14 | H23 | H26 | 90.0° | 120.1° |
| C14 | C15 | H27 | H28 | 90.0° | 120.0° |
| C15 | N2 | N3 | N4 | 90.0° | 18.0° |
| N2 | C15 | C14 | H23 | 90.0° | 60.1° |
| N2 | C15 | C14 | H26 | 90.0° | 60.0° |
| N2 | C15 | H27 | H28 | 90.0° | 120.0° |
| N3 | N2 | C15 | H27 | 90.0° | 0.0° |
| N3 | N2 | C15 | H28 | 90.0° | 120.0° |
| H23 | C14 | C15 | H27 | 90.0° | 180.0° |
| H23 | C14 | C15 | H28 | 90.0° | 60.0° |
| H26 | C14 | C15 | H27 | 90.0° | 60.0° |
| H26 | C14 | C15 | H28 | 90.0° | 180.0° |
