X3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.61Å | |
| O03 | C02 | sing | 1.43Å | 1.47Å | |
| C02 | C08 | sing | 1.50Å | 1.46Å | |
| C02 | C04 | sing | 1.50Å | 1.46Å | |
| C08 | C07 | doub | 1.30Å | 1.14Å | |
| C04 | C05 | doub | 1.30Å | 1.05Å | |
| C07 | C06 | sing | 1.50Å | 1.28Å | |
| C05 | C06 | sing | 1.50Å | 1.26Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O03 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 103.9° | 109.1° |
| O01 | C02 | C08 | 107.1° | 109.1° |
| O01 | C02 | C04 | 104.1° | 109.2° |
| C02 | O01 | H7 | 109.5° | 114.0° |
| O03 | C02 | C08 | 115.1° | 109.1° |
| O03 | C02 | C04 | 114.3° | 109.2° |
| C02 | O03 | H8 | 109.5° | 113.9° |
| C08 | C02 | C04 | 111.2° | 111.2° |
| C02 | C08 | C07 | 124.2° | 122.9° |
| C02 | C08 | H6 | 117.9° | 118.5° |
| C02 | C04 | C05 | 120.1° | 122.8° |
| C02 | C04 | H1 | 120.0° | 118.5° |
| C08 | C07 | C06 | 110.3° | 122.8° |
| C08 | C07 | H5 | 124.8° | 118.6° |
| C07 | C08 | H6 | 117.9° | 118.6° |
| C04 | C05 | C06 | 119.5° | 122.8° |
| C05 | C04 | H1 | 119.9° | 118.6° |
| C04 | C05 | H2 | 120.3° | 118.5° |
| C07 | C06 | C05 | 134.4° | 111.2° |
| C07 | C06 | H3 | 103.0° | 109.1° |
| C07 | C06 | H4 | 102.9° | 109.1° |
| C06 | C07 | H5 | 124.8° | 118.6° |
| C06 | C05 | H2 | 120.3° | 118.6° |
| C05 | C06 | H3 | 102.9° | 109.1° |
| C05 | C06 | H4 | 102.9° | 109.2° |
| H3 | C06 | H4 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C08 | 116.7° | 119.1° |
| O01 | C02 | O03 | C04 | 112.8° | 119.2° |
| O01 | C02 | C08 | C04 | 113.1° | 120.4° |
| O01 | C02 | C08 | C07 | 106.0° | 100.9° |
| O01 | C02 | C04 | C05 | 110.4° | 100.8° |
| O01 | C02 | C04 | H1 | 69.6° | 79.1° |
| O01 | C02 | C08 | H6 | 74.0° | 79.1° |
| O01 | C02 | O03 | H8 | 180.0° | 60.9° |
| O03 | C02 | C08 | C04 | 132.0° | 120.5° |
| O03 | C02 | C08 | C07 | 139.1° | 140.0° |
| O03 | C02 | C04 | C05 | 137.0° | 140.0° |
| O03 | C02 | C04 | H1 | 43.0° | 40.1° |
| O03 | C02 | C08 | H6 | 40.9° | 40.0° |
| O03 | C02 | O01 | H7 | 180.0° | 60.9° |
| C02 | C08 | C07 | H6 | 180.0° | 180.0° |
| C08 | C02 | C04 | C05 | 4.6° | 19.5° |
| C02 | C08 | C07 | C06 | 5.3° | 0.1° |
| C08 | C02 | C04 | H1 | 175.4° | 160.5° |
| C02 | C08 | C07 | H5 | 174.7° | 180.0° |
| C08 | C02 | O01 | H7 | 57.8° | 180.0° |
| C08 | C02 | O03 | H8 | 63.3° | 179.9° |
| C04 | C02 | C08 | C07 | 7.1° | 19.5° |
| C02 | C04 | C05 | H1 | 180.0° | 180.0° |
| C02 | C04 | C05 | C06 | 1.2° | 0.0° |
| C02 | C04 | C05 | H2 | 178.8° | 180.0° |
| C04 | C02 | C08 | H6 | 172.9° | 160.5° |
| C04 | C02 | O01 | H7 | 60.1° | 58.4° |
| C04 | C02 | O03 | H8 | 67.3° | 58.3° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 1.0° | 19.6° |
| C08 | C07 | C06 | H3 | 124.1° | 140.0° |
| C08 | C07 | C06 | H4 | 122.1° | 100.9° |
| C04 | C05 | C06 | C07 | 1.1° | 19.5° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | H3 | 122.0° | 139.9° |
| C04 | C05 | C06 | H4 | 124.2° | 100.9° |
| C07 | C06 | C05 | H3 | 123.1° | 120.4° |
| C07 | C06 | C05 | H4 | 123.1° | 120.4° |
| C07 | C06 | C05 | H2 | 178.9° | 160.4° |
| C07 | C06 | H3 | H4 | 109.0° | 119.1° |
| C06 | C07 | C08 | H6 | 174.8° | 180.0° |
| C06 | C05 | C04 | H1 | 178.8° | 180.0° |
| C05 | C06 | H3 | H4 | 109.0° | 119.2° |
| C05 | C06 | C07 | H5 | 179.0° | 160.4° |
| H1 | C04 | C05 | H2 | 1.2° | 0.0° |
| H2 | C05 | C06 | H3 | 58.0° | 40.0° |
| H2 | C05 | C06 | H4 | 55.8° | 79.1° |
| H3 | C06 | C07 | H5 | 55.9° | 40.1° |
| H4 | C06 | C07 | H5 | 57.9° | 79.1° |
| H5 | C07 | C08 | H6 | 5.2° | 0.0° |
