XVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.33Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.47Å | 1.46Å | |
| C7 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | O5 | sing | 1.45Å | 1.43Å | |
| C1 | O6 | doub | 1.22Å | 1.21Å | |
| C1 | O5 | sing | 1.35Å | 1.44Å | |
| O15 | C11 | doub | 1.21Å | 1.23Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| O16 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C5 | sing | 1.53Å | 1.54Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 111.6° | 106.9° |
| C3 | C2 | C1 | 105.4° | 109.5° |
| C2 | C3 | H16 | 124.2° | 126.5° |
| C3 | C2 | H17 | 127.3° | 125.3° |
| C3 | C4 | C7 | 110.5° | 110.1° |
| C3 | C4 | O5 | 106.1° | 106.1° |
| C3 | C4 | H15 | 110.4° | 110.2° |
| C4 | C3 | H16 | 124.2° | 126.5° |
| C2 | C1 | O6 | 126.2° | 125.0° |
| C2 | C1 | O5 | 112.0° | 110.0° |
| C1 | C2 | H17 | 127.3° | 125.2° |
| C4 | C7 | C8 | 110.0° | 109.4° |
| C7 | C4 | O5 | 107.9° | 110.2° |
| C4 | C7 | H13 | 109.3° | 109.5° |
| C4 | C7 | H14 | 109.3° | 109.5° |
| C7 | C4 | H15 | 110.3° | 110.1° |
| C7 | C8 | C9 | 111.8° | 109.5° |
| C7 | C8 | H11 | 108.9° | 109.5° |
| C7 | C8 | H12 | 108.9° | 109.5° |
| C8 | C7 | H13 | 109.4° | 109.5° |
| C8 | C7 | H14 | 109.3° | 109.4° |
| C4 | O5 | C1 | 104.8° | 107.6° |
| O5 | C4 | H15 | 111.6° | 110.1° |
| O6 | C1 | O5 | 121.8° | 125.0° |
| O15 | C11 | C10 | 120.9° | 120.0° |
| O15 | C11 | C12 | 119.2° | 120.0° |
| C8 | C9 | C10 | 108.1° | 109.5° |
| C8 | C9 | H9 | 109.8° | 109.5° |
| C8 | C9 | H10 | 109.8° | 109.5° |
| C9 | C8 | H11 | 108.9° | 109.5° |
| C9 | C8 | H12 | 108.9° | 109.5° |
| C9 | C10 | C11 | 112.9° | 109.5° |
| C9 | C10 | H7 | 108.6° | 109.4° |
| C9 | C10 | H8 | 108.6° | 109.4° |
| C10 | C9 | H9 | 109.8° | 109.4° |
| C10 | C9 | H10 | 109.8° | 109.5° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C11 | C10 | H8 | 108.6° | 109.5° |
| C11 | C12 | O16 | 108.6° | 109.5° |
| C11 | C12 | C13 | 112.5° | 109.5° |
| C11 | C12 | C5 | 110.8° | 109.5° |
| C14 | C13 | C12 | 115.3° | 109.5° |
| C14 | C13 | H2 | 108.0° | 109.5° |
| C14 | C13 | H3 | 108.0° | 109.5° |
| C13 | C14 | H4 | 109.5° | 109.4° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| O16 | C12 | C13 | 109.2° | 109.5° |
| O16 | C12 | C5 | 107.5° | 109.5° |
| C12 | O16 | H1 | 109.5° | 114.0° |
| C13 | C12 | C5 | 108.2° | 109.4° |
| C12 | C13 | H2 | 108.0° | 109.5° |
| C12 | C13 | H3 | 108.0° | 109.5° |
| C12 | C5 | H18 | 109.5° | 109.4° |
| C12 | C5 | H19 | 109.5° | 109.5° |
| C12 | C5 | H20 | 109.4° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H6 | 109.4° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H18 | C5 | H20 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 114.9° | 119.2° |
| C2 | C3 | C4 | O5 | 1.8° | 0.0° |
| C3 | C2 | C1 | O6 | 178.1° | 180.0° |
| C3 | C2 | C1 | O5 | 2.0° | 0.0° |
| C2 | C3 | C4 | H15 | 122.9° | 119.2° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C7 | O5 | 115.6° | 116.6° |
| C3 | C4 | C7 | H15 | 122.3° | 121.7° |
| C3 | C4 | C7 | C8 | 168.7° | 177.0° |
| C3 | C4 | O5 | H15 | 120.3° | 119.2° |
| C3 | C4 | O5 | C1 | 2.9° | 0.0° |
| C3 | C4 | C7 | H13 | 71.2° | 57.0° |
| C3 | C4 | C7 | H14 | 48.7° | 63.1° |
| C4 | C3 | C2 | H17 | 179.9° | 179.9° |
| C2 | C1 | O5 | C4 | 3.1° | 0.0° |
| C2 | C1 | O6 | O5 | 179.9° | 179.9° |
| C1 | C2 | C3 | H16 | 180.0° | 180.0° |
| C4 | C7 | C8 | H13 | 120.0° | 120.0° |
| C4 | C7 | C8 | H14 | 120.1° | 120.0° |
| C7 | C4 | O5 | H15 | 121.3° | 121.6° |
| C7 | C4 | O5 | C1 | 115.6° | 119.1° |
| C4 | C7 | C8 | C9 | 174.3° | 180.0° |
| C4 | C7 | C8 | H11 | 65.3° | 60.0° |
| C4 | C7 | C8 | H12 | 54.0° | 60.0° |
| C4 | C7 | H13 | H14 | 119.8° | 120.1° |
| C7 | C4 | C3 | H16 | 65.2° | 60.8° |
| C8 | C7 | C4 | O5 | 75.7° | 66.4° |
| C7 | C8 | C9 | H11 | 120.3° | 120.0° |
| C7 | C8 | C9 | H12 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 168.7° | 180.0° |
| C7 | C8 | C9 | H9 | 48.9° | 60.0° |
| C7 | C8 | C9 | H10 | 71.6° | 60.0° |
| C7 | C8 | H11 | H12 | 118.9° | 120.0° |
| C8 | C7 | H13 | H14 | 119.8° | 119.9° |
| C8 | C7 | C4 | H15 | 46.4° | 55.3° |
| C4 | O5 | C1 | O6 | 177.0° | 180.0° |
| O5 | C4 | C7 | H13 | 44.4° | 173.6° |
| O5 | C4 | C7 | H14 | 164.2° | 53.5° |
| O5 | C4 | C3 | H16 | 178.1° | 180.0° |
| O6 | C1 | C2 | H17 | 1.9° | 0.1° |
| C1 | O5 | C4 | H15 | 123.1° | 119.2° |
| O5 | C1 | C2 | H17 | 178.0° | 180.0° |
| O15 | C11 | C10 | C9 | 20.2° | 0.0° |
| O15 | C11 | C10 | C12 | 179.8° | 179.8° |
| O15 | C11 | C12 | O16 | 8.9° | 150.1° |
| O15 | C11 | C12 | C13 | 112.1° | 30.0° |
| O15 | C11 | C12 | C5 | 126.7° | 89.9° |
| O15 | C11 | C10 | H7 | 100.3° | 119.9° |
| O15 | C11 | C10 | H8 | 140.7° | 120.0° |
| C8 | C9 | C10 | H9 | 119.8° | 120.0° |
| C8 | C9 | C10 | H10 | 119.8° | 120.0° |
| C8 | C9 | C10 | C11 | 155.1° | 180.0° |
| C8 | C9 | C10 | H7 | 34.6° | 60.0° |
| C8 | C9 | C10 | H8 | 84.4° | 60.0° |
| C8 | C9 | H9 | H10 | 120.6° | 120.0° |
| C9 | C8 | H11 | H12 | 118.9° | 120.0° |
| C9 | C8 | C7 | H13 | 54.3° | 60.0° |
| C9 | C8 | C7 | H14 | 65.6° | 60.0° |
| C9 | C10 | C11 | H7 | 120.5° | 120.0° |
| C9 | C10 | C11 | H8 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 159.6° | 179.8° |
| C9 | C10 | H7 | H8 | 118.4° | 119.9° |
| C10 | C9 | H9 | H10 | 120.6° | 120.0° |
| C10 | C9 | C8 | H11 | 71.0° | 60.0° |
| C10 | C9 | C8 | H12 | 48.3° | 60.0° |
| C10 | C11 | C12 | O16 | 171.3° | 29.7° |
| C10 | C11 | C12 | C13 | 67.8° | 149.8° |
| C10 | C11 | C12 | C5 | 53.5° | 90.3° |
| C11 | C10 | H7 | H8 | 118.5° | 120.1° |
| C11 | C10 | C9 | H9 | 85.1° | 60.0° |
| C11 | C10 | C9 | H10 | 35.3° | 60.0° |
| C11 | C12 | C13 | C14 | 51.1° | 175.0° |
| C11 | C12 | O16 | C13 | 123.0° | 120.0° |
| C11 | C12 | O16 | C5 | 119.9° | 120.0° |
| C11 | C12 | C13 | C5 | 122.7° | 120.0° |
| C11 | C12 | O16 | H1 | 4.1° | 60.0° |
| C11 | C12 | C13 | H2 | 69.7° | 55.0° |
| C11 | C12 | C13 | H3 | 172.0° | 65.0° |
| C12 | C11 | C10 | H7 | 79.9° | 60.3° |
| C12 | C11 | C10 | H8 | 39.1° | 59.8° |
| C11 | C12 | C5 | H18 | 180.0° | 60.0° |
| C11 | C12 | C5 | H19 | 60.0° | 180.0° |
| C11 | C12 | C5 | H20 | 60.0° | 60.0° |
| C14 | C13 | C12 | O16 | 69.5° | 65.0° |
| C14 | C13 | C12 | H2 | 120.9° | 120.0° |
| C14 | C13 | C12 | H3 | 120.8° | 120.0° |
| C14 | C13 | C12 | C5 | 173.9° | 55.0° |
| C14 | C13 | H2 | H3 | 117.3° | 120.0° |
| C13 | C14 | H4 | H5 | 120.0° | 120.0° |
| C13 | C14 | H4 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| O16 | C12 | C13 | C5 | 116.7° | 120.0° |
| O16 | C12 | C13 | H2 | 169.7° | 175.0° |
| O16 | C12 | C13 | H3 | 51.4° | 55.0° |
| O16 | C12 | C5 | H18 | 61.5° | 180.0° |
| O16 | C12 | C5 | H19 | 58.5° | 60.0° |
| O16 | C12 | C5 | H20 | 178.4° | 60.0° |
| C13 | C12 | O16 | H1 | 118.9° | 60.0° |
| C12 | C13 | H2 | H3 | 117.3° | 120.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C12 | C13 | C14 | H5 | 60.0° | 60.0° |
| C12 | C13 | C14 | H6 | 60.0° | 60.0° |
| C13 | C12 | C5 | H18 | 56.3° | 60.0° |
| C13 | C12 | C5 | H19 | 176.3° | 60.0° |
| C13 | C12 | C5 | H20 | 63.8° | 180.0° |
| C5 | C12 | O16 | H1 | 124.0° | 179.9° |
| C5 | C12 | C13 | H2 | 53.0° | 65.0° |
| C5 | C12 | C13 | H3 | 65.3° | 175.0° |
| C12 | C5 | H18 | H19 | 120.0° | 120.0° |
| C12 | C5 | H18 | H20 | 120.0° | 119.9° |
| C12 | C5 | H19 | H20 | 119.9° | 119.9° |
| H2 | C13 | C14 | H4 | 59.1° | 60.1° |
| H2 | C13 | C14 | H5 | 60.9° | 180.0° |
| H2 | C13 | C14 | H6 | 179.1° | 60.0° |
| H3 | C13 | C14 | H4 | 59.2° | 60.0° |
| H3 | C13 | C14 | H5 | 179.2° | 60.0° |
| H3 | C13 | C14 | H6 | 60.8° | 180.0° |
| H4 | C14 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H9 | 154.4° | 180.0° |
| H7 | C10 | C9 | H10 | 85.2° | 60.0° |
| H8 | C10 | C9 | H9 | 35.4° | 60.0° |
| H8 | C10 | C9 | H10 | 155.8° | 180.0° |
| H9 | C9 | C8 | H11 | 169.2° | 180.0° |
| H9 | C9 | C8 | H12 | 71.4° | 60.0° |
| H10 | C9 | C8 | H11 | 48.8° | 60.0° |
| H10 | C9 | C8 | H12 | 168.1° | 180.0° |
| H11 | C8 | C7 | H13 | 174.6° | NaN° |
| H11 | C8 | C7 | H14 | 54.7° | 60.0° |
| H12 | C8 | C7 | H13 | 66.0° | 60.0° |
| H12 | C8 | C7 | H14 | 174.1° | 180.0° |
| H13 | C7 | C4 | H15 | 166.5° | 64.7° |
| H14 | C7 | C4 | H15 | 73.7° | 175.2° |
| H15 | C4 | C3 | H16 | 57.1° | 60.8° |
| H16 | C3 | C2 | H17 | 0.0° | 0.1° |
| H18 | C5 | H19 | H20 | 120.0° | 120.1° |
