XUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C53 | sing | 1.53Å | 1.52Å | |
| C43 | C53 | sing | 1.53Å | 1.50Å | |
| C43 | C33 | sing | 1.53Å | 1.51Å | |
| C53 | C63 | sing | 1.53Å | 1.50Å | |
| C33 | C23 | sing | 1.53Å | 1.54Å | |
| C63 | C13 | sing | 1.53Å | 1.51Å | |
| C23 | C13 | sing | 1.53Å | 1.54Å | |
| C23 | C73 | sing | 1.53Å | 1.56Å | |
| C13 | O13 | sing | 1.43Å | 1.43Å | |
| C83 | C73 | sing | 1.53Å | 1.54Å | |
| C73 | C93 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.09Å | 1.10Å | |
| C33 | H7 | sing | 1.09Å | 1.10Å | |
| C43 | H8 | sing | 1.09Å | 1.10Å | |
| C43 | H9 | sing | 1.09Å | 1.10Å | |
| C53 | H10 | sing | 1.09Å | 1.10Å | |
| C63 | H11 | sing | 1.09Å | 1.10Å | |
| C63 | H12 | sing | 1.09Å | 1.10Å | |
| C73 | H13 | sing | 1.09Å | 1.10Å | |
| C83 | H14 | sing | 1.09Å | 1.10Å | |
| C83 | H15 | sing | 1.09Å | 1.10Å | |
| C83 | H16 | sing | 1.09Å | 1.10Å | |
| C93 | H17 | sing | 1.09Å | 1.10Å | |
| C93 | H18 | sing | 1.09Å | 1.10Å | |
| C93 | H19 | sing | 1.09Å | 1.10Å | |
| O13 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C53 | C43 | 108.8° | 109.5° |
| C03 | C53 | C63 | 109.3° | 109.5° |
| C53 | C03 | H2 | 109.5° | 109.5° |
| C53 | C03 | H3 | 109.5° | 109.5° |
| C53 | C03 | H4 | 109.5° | 109.5° |
| C03 | C53 | H10 | 109.8° | 109.5° |
| C53 | C43 | C33 | 109.4° | 109.5° |
| C43 | C53 | C63 | 108.8° | 109.5° |
| C53 | C43 | H8 | 109.5° | 109.5° |
| C53 | C43 | H9 | 109.5° | 109.4° |
| C43 | C53 | H10 | 110.1° | 109.4° |
| C43 | C33 | C23 | 111.3° | 109.5° |
| C43 | C33 | H6 | 109.0° | 109.5° |
| C43 | C33 | H7 | 109.0° | 109.5° |
| C33 | C43 | H8 | 109.5° | 109.5° |
| C33 | C43 | H9 | 109.5° | 109.5° |
| C53 | C63 | C13 | 110.0° | 109.5° |
| C63 | C53 | H10 | 110.1° | 109.4° |
| C53 | C63 | H11 | 109.4° | 109.4° |
| C53 | C63 | H12 | 109.4° | 109.5° |
| C33 | C23 | C13 | 107.3° | 109.5° |
| C33 | C23 | C73 | 110.6° | 109.5° |
| C33 | C23 | H5 | 109.3° | 109.5° |
| C23 | C33 | H6 | 109.0° | 109.5° |
| C23 | C33 | H7 | 109.0° | 109.5° |
| C63 | C13 | C23 | 110.9° | 109.5° |
| C63 | C13 | O13 | 106.0° | 109.4° |
| C63 | C13 | H1 | 109.0° | 109.5° |
| C13 | C63 | H11 | 109.3° | 109.5° |
| C13 | C63 | H12 | 109.3° | 109.5° |
| C13 | C23 | C73 | 111.6° | 109.5° |
| C23 | C13 | O13 | 112.1° | 109.5° |
| C23 | C13 | H1 | 108.6° | 109.5° |
| C13 | C23 | H5 | 109.2° | 109.5° |
| C23 | C73 | C83 | 112.2° | 109.5° |
| C23 | C73 | C93 | 111.9° | 109.5° |
| C73 | C23 | H5 | 108.9° | 109.5° |
| C23 | C73 | H13 | 108.5° | 109.5° |
| O13 | C13 | H1 | 110.2° | 109.5° |
| C13 | O13 | H20 | 109.5° | 114.0° |
| C83 | C73 | C93 | 106.7° | 109.5° |
| C83 | C73 | H13 | 108.7° | 109.5° |
| C73 | C83 | H14 | 109.5° | 109.5° |
| C73 | C83 | H15 | 109.5° | 109.5° |
| C73 | C83 | H16 | 109.5° | 109.5° |
| C93 | C73 | H13 | 108.8° | 109.4° |
| C73 | C93 | H17 | 109.5° | 109.5° |
| C73 | C93 | H18 | 109.5° | 109.5° |
| C73 | C93 | H19 | 109.5° | 109.5° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H2 | C03 | H4 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H6 | C33 | H7 | 109.5° | 109.5° |
| H8 | C43 | H9 | 109.5° | 109.4° |
| H11 | C63 | H12 | 109.5° | 109.5° |
| H14 | C83 | H15 | 109.5° | 109.5° |
| H14 | C83 | H16 | 109.5° | 109.5° |
| H15 | C83 | H16 | 109.5° | 109.4° |
| H17 | C93 | H18 | 109.5° | 109.4° |
| H17 | C93 | H19 | 109.4° | 109.5° |
| H18 | C93 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C53 | C43 | C63 | 119.0° | 120.0° |
| C03 | C53 | C43 | H10 | 120.3° | 120.0° |
| C03 | C53 | C43 | C33 | 179.3° | 180.0° |
| C03 | C53 | C63 | H10 | 120.7° | 120.1° |
| C03 | C53 | C63 | C13 | 179.8° | 180.0° |
| C53 | C03 | H2 | H3 | 120.0° | 120.0° |
| C53 | C03 | H2 | H4 | 120.0° | 120.0° |
| C53 | C03 | H3 | H4 | 120.0° | 120.0° |
| C03 | C53 | C43 | H8 | 60.7° | 60.0° |
| C03 | C53 | C43 | H9 | 59.3° | 60.0° |
| C03 | C53 | C63 | H11 | 59.7° | 60.0° |
| C03 | C53 | C63 | H12 | 60.1° | 60.0° |
| C53 | C43 | C33 | H8 | 120.0° | 120.0° |
| C53 | C43 | C33 | H9 | 120.0° | 120.0° |
| C43 | C53 | C63 | H10 | 120.7° | 119.9° |
| C53 | C43 | C33 | C23 | 61.1° | 60.0° |
| C43 | C53 | C63 | C13 | 61.5° | 60.0° |
| C43 | C53 | C03 | H2 | 180.0° | 60.0° |
| C43 | C53 | C03 | H3 | 60.0° | 180.0° |
| C43 | C53 | C03 | H4 | 60.0° | 60.0° |
| C53 | C43 | C33 | H6 | 178.7° | 60.0° |
| C53 | C43 | C33 | H7 | 59.2° | 180.0° |
| C53 | C43 | H8 | H9 | 120.0° | 119.9° |
| C43 | C53 | C63 | H11 | 178.4° | 60.0° |
| C43 | C53 | C63 | H12 | 58.5° | 180.0° |
| C33 | C43 | C53 | C63 | 61.7° | 60.0° |
| C43 | C33 | C23 | H6 | 120.3° | 120.0° |
| C43 | C33 | C23 | H7 | 120.3° | 120.0° |
| C43 | C33 | C23 | C13 | 57.1° | 60.0° |
| C43 | C33 | C23 | C73 | 179.0° | 180.0° |
| C43 | C33 | C23 | H5 | 61.1° | 60.0° |
| C43 | C33 | H6 | H7 | 119.2° | 120.0° |
| C33 | C43 | H8 | H9 | 120.0° | 120.0° |
| C33 | C43 | C53 | H10 | 59.0° | 59.9° |
| C53 | C63 | C13 | H11 | 120.1° | 119.9° |
| C53 | C63 | C13 | H12 | 120.1° | 120.0° |
| C53 | C63 | C13 | C23 | 60.0° | 60.0° |
| C53 | C63 | C13 | O13 | 178.2° | 180.0° |
| C53 | C63 | C13 | H1 | 59.6° | 60.0° |
| C63 | C53 | C03 | H2 | 61.3° | 60.0° |
| C63 | C53 | C03 | H3 | 178.7° | 60.0° |
| C63 | C53 | C03 | H4 | 58.6° | 180.0° |
| C63 | C53 | C43 | H8 | 58.3° | 180.0° |
| C63 | C53 | C43 | H9 | 178.3° | 60.0° |
| C53 | C63 | H11 | H12 | 119.8° | 120.0° |
| C33 | C23 | C13 | C63 | 56.3° | 60.0° |
| C33 | C23 | C13 | C73 | 121.3° | 120.0° |
| C33 | C23 | C13 | H5 | 118.3° | 120.0° |
| C33 | C23 | C73 | H5 | 120.1° | 120.0° |
| C33 | C23 | C13 | O13 | 174.5° | 180.0° |
| C33 | C23 | C73 | C83 | 52.9° | 65.4° |
| C33 | C23 | C73 | C93 | 172.9° | 54.6° |
| C33 | C23 | C13 | H1 | 63.5° | 60.0° |
| C23 | C33 | H6 | H7 | 119.1° | 120.0° |
| C23 | C33 | C43 | H8 | 58.9° | 180.0° |
| C23 | C33 | C43 | H9 | 178.9° | 60.0° |
| C33 | C23 | C73 | H13 | 67.2° | 174.5° |
| C63 | C13 | C23 | O13 | 118.2° | 120.0° |
| C63 | C13 | C23 | H1 | 119.8° | 120.0° |
| C63 | C13 | C23 | C73 | 177.5° | 180.0° |
| C63 | C13 | O13 | H1 | 117.9° | 120.0° |
| C63 | C13 | C23 | H5 | 62.0° | 60.0° |
| C13 | C63 | C53 | H10 | 59.2° | 60.0° |
| C13 | C63 | H11 | H12 | 119.7° | 120.0° |
| C63 | C13 | O13 | H20 | 180.0° | 60.0° |
| C13 | C23 | C73 | H5 | 120.6° | 120.0° |
| C23 | C13 | O13 | H1 | 121.1° | 120.0° |
| C13 | C23 | C73 | C83 | 172.2° | 174.6° |
| C13 | C23 | C73 | C93 | 67.8° | 65.4° |
| C13 | C23 | C33 | H6 | 177.4° | 60.0° |
| C13 | C23 | C33 | H7 | 63.2° | 180.0° |
| C23 | C13 | C63 | H11 | 179.9° | 59.9° |
| C23 | C13 | C63 | H12 | 60.1° | 180.0° |
| C13 | C23 | C73 | H13 | 52.2° | 54.5° |
| C23 | C13 | O13 | H20 | 59.0° | 180.0° |
| C73 | C23 | C13 | O13 | 64.3° | 60.0° |
| C23 | C73 | C83 | C93 | 122.9° | 120.0° |
| C23 | C73 | C83 | H13 | 119.9° | 120.0° |
| C23 | C73 | C93 | H13 | 119.8° | 120.0° |
| C73 | C23 | C13 | H1 | 57.8° | 60.0° |
| C73 | C23 | C33 | H6 | 60.7° | 60.0° |
| C73 | C23 | C33 | H7 | 58.7° | 60.0° |
| C23 | C73 | C83 | H14 | 180.0° | 65.2° |
| C23 | C73 | C83 | H15 | 60.0° | 174.7° |
| C23 | C73 | C83 | H16 | 60.0° | 54.8° |
| C23 | C73 | C93 | H17 | 180.0° | 60.0° |
| C23 | C73 | C93 | H18 | 60.0° | 180.0° |
| C23 | C73 | C93 | H19 | 60.0° | 60.0° |
| O13 | C13 | C23 | H5 | 56.2° | 60.0° |
| O13 | C13 | C63 | H11 | 58.1° | 60.0° |
| O13 | C13 | C63 | H12 | 61.7° | 60.0° |
| C83 | C73 | C93 | H13 | 117.1° | 120.0° |
| C83 | C73 | C23 | H5 | 67.2° | 54.6° |
| C73 | C83 | H14 | H15 | 120.0° | 120.0° |
| C73 | C83 | H14 | H16 | 120.0° | 120.0° |
| C73 | C83 | H15 | H16 | 120.0° | 120.0° |
| C83 | C73 | C93 | H17 | 56.9° | 180.0° |
| C83 | C73 | C93 | H18 | 176.9° | 60.0° |
| C83 | C73 | C93 | H19 | 63.1° | 60.0° |
| C93 | C73 | C23 | H5 | 52.7° | 174.6° |
| C93 | C73 | C83 | H14 | 57.1° | 54.8° |
| C93 | C73 | C83 | H15 | 62.9° | 65.3° |
| C93 | C73 | C83 | H16 | 177.1° | 174.8° |
| C73 | C93 | H17 | H18 | 120.0° | 120.0° |
| C73 | C93 | H17 | H19 | 120.0° | 120.1° |
| C73 | C93 | H18 | H19 | 120.0° | 120.0° |
| H1 | C13 | C23 | H5 | 178.2° | 180.0° |
| H1 | C13 | C63 | H11 | 60.6° | 179.9° |
| H1 | C13 | C63 | H12 | 179.7° | 60.0° |
| H1 | C13 | O13 | H20 | 62.1° | 60.0° |
| H2 | C03 | H3 | H4 | 119.9° | 120.0° |
| H2 | C03 | C53 | H10 | 59.5° | 180.0° |
| H3 | C03 | C53 | H10 | 60.5° | 60.0° |
| H4 | C03 | C53 | H10 | 179.5° | 60.0° |
| H5 | C23 | C33 | H6 | 59.2° | 180.0° |
| H5 | C23 | C33 | H7 | 178.6° | 60.0° |
| H5 | C23 | C73 | H13 | 172.7° | 65.5° |
| H6 | C33 | C43 | H8 | 61.3° | 60.0° |
| H6 | C33 | C43 | H9 | 58.7° | 180.0° |
| H7 | C33 | C43 | H8 | 179.2° | 60.0° |
| H7 | C33 | C43 | H9 | 60.8° | 60.0° |
| H8 | C43 | C53 | H10 | 179.0° | 60.1° |
| H9 | C43 | C53 | H10 | 61.0° | 180.0° |
| H10 | C53 | C63 | H11 | 60.9° | 179.9° |
| H10 | C53 | C63 | H12 | 179.2° | 60.0° |
| H13 | C73 | C83 | H14 | 60.1° | 174.8° |
| H13 | C73 | C83 | H15 | 179.9° | 54.7° |
| H13 | C73 | C83 | H16 | 59.9° | 65.3° |
| H13 | C73 | C93 | H17 | 60.2° | 59.9° |
| H13 | C73 | C93 | H18 | 59.8° | 60.0° |
| H13 | C73 | C93 | H19 | 179.8° | 180.0° |
| H14 | C83 | H15 | H16 | 120.0° | 120.0° |
| H17 | C93 | H18 | H19 | 120.0° | 120.0° |






