NWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C02 | C08 | sing | 1.53Å | 1.54Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C06 | 110.8° | 109.5° |
| C05 | C04 | C03 | 108.8° | 109.5° |
| C05 | C04 | H4 | 108.7° | 109.5° |
| C04 | C05 | H5 | 109.5° | 109.5° |
| C04 | C05 | H6 | 109.4° | 109.4° |
| C04 | C05 | H7 | 109.5° | 109.4° |
| C04 | C06 | C07 | 112.8° | 109.5° |
| C06 | C04 | C03 | 110.9° | 109.4° |
| C06 | C04 | H4 | 108.7° | 109.5° |
| C04 | C06 | H8 | 108.6° | 109.4° |
| C04 | C06 | H9 | 108.6° | 109.5° |
| C06 | C07 | C08 | 112.2° | 109.5° |
| C07 | C06 | H8 | 108.6° | 109.5° |
| C07 | C06 | H9 | 108.7° | 109.5° |
| C06 | C07 | H10 | 108.8° | 109.5° |
| C06 | C07 | H11 | 108.8° | 109.5° |
| C04 | C03 | C02 | 112.4° | 109.5° |
| C04 | C03 | H2 | 108.7° | 109.5° |
| C04 | C03 | H3 | 108.7° | 109.5° |
| C03 | C04 | H4 | 108.9° | 109.5° |
| C03 | C02 | C08 | 114.6° | 109.5° |
| C03 | C02 | O01 | 108.2° | 109.4° |
| C03 | C02 | H1 | 107.9° | 109.5° |
| C02 | C03 | H2 | 108.7° | 109.4° |
| C02 | C03 | H3 | 108.8° | 109.4° |
| C07 | C08 | C02 | 113.5° | 109.5° |
| C08 | C07 | H10 | 108.8° | 109.4° |
| C08 | C07 | H11 | 108.8° | 109.4° |
| C07 | C08 | H12 | 108.5° | 109.4° |
| C07 | C08 | H13 | 108.4° | 109.5° |
| C08 | C02 | O01 | 108.8° | 109.5° |
| C08 | C02 | H1 | 107.8° | 109.5° |
| C02 | C08 | H12 | 108.4° | 109.5° |
| C02 | C08 | H13 | 108.4° | 109.5° |
| O01 | C02 | H1 | 109.5° | 109.5° |
| C02 | O01 | H14 | 109.5° | 114.0° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H5 | C05 | H7 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.4° |
| H12 | C08 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C06 | C03 | 121.0° | 120.0° |
| C05 | C04 | C06 | H4 | 119.4° | 120.0° |
| C05 | C04 | C06 | C07 | 175.0° | 180.0° |
| C05 | C04 | C03 | H4 | 118.2° | 120.0° |
| C05 | C04 | C03 | C02 | 157.9° | 180.0° |
| C05 | C04 | C03 | H2 | 37.4° | 60.0° |
| C05 | C04 | C03 | H3 | 81.7° | 60.0° |
| C04 | C05 | H5 | H6 | 120.0° | 120.0° |
| C04 | C05 | H5 | H7 | 120.0° | 120.0° |
| C04 | C05 | H6 | H7 | 120.0° | 119.9° |
| C05 | C04 | C06 | H8 | 54.6° | 60.0° |
| C05 | C04 | C06 | H9 | 64.4° | 60.0° |
| C04 | C06 | C07 | H8 | 120.5° | 120.0° |
| C04 | C06 | C07 | H9 | 120.5° | 120.1° |
| C06 | C04 | C03 | H4 | 119.6° | 120.0° |
| C06 | C04 | C03 | C02 | 35.7° | 60.0° |
| C04 | C06 | C07 | C08 | 29.9° | 60.0° |
| C06 | C04 | C03 | H2 | 84.7° | 180.0° |
| C06 | C04 | C03 | H3 | 156.2° | 60.0° |
| C06 | C04 | C05 | H5 | 180.0° | 60.0° |
| C06 | C04 | C05 | H6 | 60.0° | 60.1° |
| C06 | C04 | C05 | H7 | 60.0° | 180.0° |
| C04 | C06 | H8 | H9 | 118.4° | 120.0° |
| C04 | C06 | C07 | H10 | 90.5° | 60.0° |
| C04 | C06 | C07 | H11 | 150.3° | 180.0° |
| C07 | C06 | C04 | C03 | 64.0° | 60.0° |
| C06 | C07 | C08 | H10 | 120.4° | 120.1° |
| C06 | C07 | C08 | H11 | 120.4° | 120.0° |
| C06 | C07 | C08 | C02 | 26.9° | 60.0° |
| C07 | C06 | C04 | H4 | 55.7° | 60.0° |
| C07 | C06 | H8 | H9 | 118.5° | 120.0° |
| C06 | C07 | H10 | H11 | 118.7° | 120.1° |
| C06 | C07 | C08 | H12 | 93.6° | 59.9° |
| C06 | C07 | C08 | H13 | 147.5° | 180.0° |
| C04 | C03 | C02 | H2 | 120.4° | 120.0° |
| C04 | C03 | C02 | H3 | 120.4° | 120.0° |
| C04 | C03 | C02 | C08 | 20.7° | 60.0° |
| C04 | C03 | C02 | O01 | 142.3° | 60.0° |
| C04 | C03 | C02 | H1 | 99.4° | 180.0° |
| C04 | C03 | H2 | H3 | 118.6° | 120.0° |
| C03 | C04 | C05 | H5 | 57.8° | 60.0° |
| C03 | C04 | C05 | H6 | 62.2° | 180.0° |
| C03 | C04 | C05 | H7 | 177.8° | 60.0° |
| C03 | C04 | C06 | H8 | 175.5° | 180.0° |
| C03 | C04 | C06 | H9 | 56.5° | 60.0° |
| C03 | C02 | C08 | C07 | 54.8° | 60.0° |
| C03 | C02 | C08 | O01 | 121.2° | 119.9° |
| C03 | C02 | C08 | H1 | 120.1° | 120.0° |
| C03 | C02 | O01 | H1 | 117.3° | 120.0° |
| C02 | C03 | H2 | H3 | 118.7° | 120.0° |
| C02 | C03 | C04 | H4 | 83.9° | 60.0° |
| C03 | C02 | C08 | H12 | 65.9° | 60.0° |
| C03 | C02 | C08 | H13 | 175.3° | 180.0° |
| C03 | C02 | O01 | H14 | 180.0° | 180.0° |
| C07 | C08 | C02 | H12 | 120.6° | 119.9° |
| C07 | C08 | C02 | H13 | 120.6° | 120.0° |
| C07 | C08 | C02 | O01 | 176.0° | 60.0° |
| C07 | C08 | C02 | H1 | 65.4° | 180.0° |
| C08 | C07 | C06 | H8 | 150.4° | 180.0° |
| C08 | C07 | C06 | H9 | 90.6° | 60.0° |
| C08 | C07 | H10 | H11 | 118.8° | 119.9° |
| C07 | C08 | H12 | H13 | 118.2° | 120.0° |
| C08 | C02 | O01 | H1 | 117.6° | 120.1° |
| C08 | C02 | C03 | H2 | 141.1° | 180.0° |
| C08 | C02 | C03 | H3 | 99.7° | 60.0° |
| C02 | C08 | C07 | H10 | 147.3° | 60.1° |
| C02 | C08 | C07 | H11 | 93.5° | 180.0° |
| C02 | C08 | H12 | H13 | 118.1° | 120.0° |
| C08 | C02 | O01 | H14 | 54.9° | 60.1° |
| O01 | C02 | C03 | H2 | 97.3° | 60.0° |
| O01 | C02 | C03 | H3 | 21.9° | 180.0° |
| O01 | C02 | C08 | H12 | 55.4° | 179.9° |
| O01 | C02 | C08 | H13 | 63.4° | 60.0° |
| H1 | C02 | C03 | H2 | 21.0° | 60.0° |
| H1 | C02 | C03 | H3 | 140.2° | 60.0° |
| H1 | C02 | C08 | H12 | 174.0° | 60.0° |
| H1 | C02 | C08 | H13 | 55.2° | 60.0° |
| H1 | C02 | O01 | H14 | 62.7° | 60.0° |
| H2 | C03 | C04 | H4 | 155.7° | 60.0° |
| H3 | C03 | C04 | H4 | 36.6° | 180.0° |
| H4 | C04 | C05 | H5 | 60.6° | 180.0° |
| H4 | C04 | C05 | H6 | 179.4° | 60.0° |
| H4 | C04 | C05 | H7 | 59.4° | 60.0° |
| H4 | C04 | C06 | H8 | 64.8° | 60.0° |
| H4 | C04 | C06 | H9 | 176.2° | 180.0° |
| H5 | C05 | H6 | H7 | 120.0° | 120.0° |
| H8 | C06 | C07 | H10 | 29.9° | 60.0° |
| H8 | C06 | C07 | H11 | 89.2° | 60.0° |
| H9 | C06 | C07 | H10 | 149.0° | 180.0° |
| H9 | C06 | C07 | H11 | 29.8° | 60.0° |
| H10 | C07 | C08 | H12 | 26.7° | 180.0° |
| H10 | C07 | C08 | H13 | 92.1° | 60.0° |
| H11 | C07 | C08 | H12 | 146.0° | 60.1° |
| H11 | C07 | C08 | H13 | 27.1° | 60.0° |
