2WD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | C34 | sing | 1.53Å | 1.51Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.51Å | |
| O32 | C31 | sing | 1.43Å | 1.41Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | O31 | sing | 1.43Å | 1.40Å | |
| O31 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O21 | sing | 1.43Å | 1.41Å | |
| C1 | O11 | sing | 1.43Å | 1.41Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| O21 | C21 | sing | 1.43Å | 1.41Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | O22 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| O22 | H10 | sing | 0.97Å | 0.95Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å | |
| C33 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 111.9° | 109.5° |
| C36 | C35 | H26 | 108.8° | 109.4° |
| C36 | C35 | H27 | 108.9° | 109.5° |
| C35 | C36 | H28 | 109.5° | 109.5° |
| C35 | C36 | H29 | 109.5° | 109.5° |
| C35 | C36 | H30 | 109.5° | 109.5° |
| C35 | C34 | C33 | 112.6° | 109.5° |
| C35 | C34 | H24 | 108.7° | 109.5° |
| C35 | C34 | H25 | 108.7° | 109.5° |
| C34 | C35 | H26 | 108.8° | 109.5° |
| C34 | C35 | H27 | 108.8° | 109.5° |
| C34 | C33 | C32 | 111.7° | 109.4° |
| C34 | C33 | H22 | 108.9° | 109.4° |
| C34 | C33 | H23 | 108.9° | 109.5° |
| C33 | C34 | H24 | 108.7° | 109.4° |
| C33 | C34 | H25 | 108.6° | 109.5° |
| C33 | C32 | C31 | 113.1° | 109.4° |
| C33 | C32 | H19 | 108.5° | 109.5° |
| C33 | C32 | H20 | 108.6° | 109.5° |
| C32 | C33 | H22 | 108.9° | 109.5° |
| C32 | C33 | H23 | 108.9° | 109.5° |
| O32 | C31 | C32 | 109.2° | 109.4° |
| O32 | C31 | O31 | 109.4° | 109.5° |
| O32 | C31 | H18 | 110.4° | 109.5° |
| C31 | O32 | H21 | 109.5° | 114.0° |
| C32 | C31 | O31 | 108.5° | 109.5° |
| C32 | C31 | H18 | 108.9° | 109.5° |
| C31 | C32 | H19 | 108.6° | 109.5° |
| C31 | C32 | H20 | 108.6° | 109.5° |
| C31 | O31 | C3 | 114.7° | 114.0° |
| O31 | C31 | H18 | 110.4° | 109.5° |
| O31 | C3 | C2 | 108.9° | 109.5° |
| O31 | C3 | H4 | 109.6° | 109.5° |
| O31 | C3 | H5 | 109.6° | 109.5° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C3 | C2 | O21 | 111.0° | 109.5° |
| C3 | C2 | H3 | 107.6° | 109.5° |
| C2 | C3 | H4 | 109.6° | 109.5° |
| C2 | C3 | H5 | 109.6° | 109.4° |
| C1 | C2 | O21 | 111.5° | 109.5° |
| C2 | C1 | O11 | 108.5° | 109.5° |
| C2 | C1 | H1 | 109.7° | 109.5° |
| C2 | C1 | H2 | 109.7° | 109.5° |
| C1 | C2 | H3 | 107.6° | 109.5° |
| C2 | O21 | C21 | 116.6° | 114.0° |
| O21 | C2 | H3 | 108.9° | 109.4° |
| O11 | C1 | H1 | 109.7° | 109.5° |
| O11 | C1 | H2 | 109.7° | 109.4° |
| C1 | O11 | H6 | 109.5° | 114.0° |
| C25 | C24 | C23 | 112.4° | 109.5° |
| C25 | C24 | H13 | 108.8° | 109.5° |
| C25 | C24 | H14 | 108.7° | 109.5° |
| C24 | C25 | H15 | 109.5° | 109.5° |
| C24 | C25 | H16 | 109.5° | 109.4° |
| C24 | C25 | H17 | 109.4° | 109.4° |
| O21 | C21 | C22 | 109.0° | 109.5° |
| O21 | C21 | O22 | 110.5° | 109.5° |
| O21 | C21 | H7 | 110.1° | 109.5° |
| C24 | C23 | C22 | 112.6° | 109.5° |
| C24 | C23 | H11 | 108.7° | 109.5° |
| C24 | C23 | H12 | 108.7° | 109.4° |
| C23 | C24 | H13 | 108.7° | 109.4° |
| C23 | C24 | H14 | 108.7° | 109.4° |
| C23 | C22 | C21 | 112.5° | 109.5° |
| C23 | C22 | H8 | 108.7° | 109.5° |
| C23 | C22 | H9 | 108.7° | 109.4° |
| C22 | C23 | H11 | 108.7° | 109.5° |
| C22 | C23 | H12 | 108.7° | 109.4° |
| C22 | C21 | O22 | 108.4° | 109.5° |
| C22 | C21 | H7 | 108.6° | 109.5° |
| C21 | C22 | H8 | 108.7° | 109.5° |
| C21 | C22 | H9 | 108.7° | 109.4° |
| O22 | C21 | H7 | 110.1° | 109.4° |
| C21 | O22 | H10 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.4° | 109.6° |
| H11 | C23 | H12 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H15 | C25 | H17 | 109.4° | 109.6° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.5° |
| H22 | C33 | H23 | 109.5° | 109.5° |
| H24 | C34 | H25 | 109.5° | 109.5° |
| H26 | C35 | H27 | 109.5° | 109.4° |
| H28 | C36 | H29 | 109.5° | 109.4° |
| H28 | C36 | H30 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H26 | 120.4° | 120.0° |
| C36 | C35 | C34 | H27 | 120.4° | 120.1° |
| C36 | C35 | C34 | C33 | 154.6° | 180.0° |
| C36 | C35 | C34 | H24 | 34.1° | 60.0° |
| C36 | C35 | C34 | H25 | 85.0° | 60.0° |
| C36 | C35 | H26 | H27 | 118.9° | 120.0° |
| C35 | C36 | H28 | H29 | 120.0° | 120.0° |
| C35 | C36 | H28 | H30 | 120.0° | 120.0° |
| C35 | C36 | H29 | H30 | 120.0° | 120.1° |
| C35 | C34 | C33 | H24 | 120.5° | 120.0° |
| C35 | C34 | C33 | H25 | 120.5° | 120.0° |
| C35 | C34 | C33 | C32 | 177.6° | 180.0° |
| C35 | C34 | C33 | H22 | 57.2° | 60.0° |
| C35 | C34 | C33 | H23 | 62.1° | 60.0° |
| C35 | C34 | H24 | H25 | 118.6° | 120.0° |
| C34 | C35 | H26 | H27 | 118.9° | 120.0° |
| C34 | C35 | C36 | H28 | 180.0° | 60.0° |
| C34 | C35 | C36 | H29 | 60.0° | 59.9° |
| C34 | C35 | C36 | H30 | 60.0° | 180.0° |
| C34 | C33 | C32 | H22 | 120.3° | 120.0° |
| C34 | C33 | C32 | H23 | 120.3° | 120.0° |
| C34 | C33 | C32 | C31 | 171.5° | 180.0° |
| C34 | C33 | C32 | H19 | 67.9° | 60.0° |
| C34 | C33 | C32 | H20 | 51.0° | 60.0° |
| C34 | C33 | H22 | H23 | 119.0° | 120.0° |
| C33 | C34 | H24 | H25 | 118.5° | 120.0° |
| C33 | C34 | C35 | H26 | 85.1° | 60.0° |
| C33 | C34 | C35 | H27 | 34.2° | 60.0° |
| C33 | C32 | C31 | O32 | 54.2° | 65.0° |
| C33 | C32 | C31 | H19 | 120.5° | 120.0° |
| C33 | C32 | C31 | H20 | 120.6° | 120.0° |
| C33 | C32 | C31 | O31 | 173.4° | 175.0° |
| C33 | C32 | C31 | H18 | 66.4° | 55.0° |
| C33 | C32 | H19 | H20 | 118.3° | 120.0° |
| C32 | C33 | H22 | H23 | 119.0° | 120.1° |
| C32 | C33 | C34 | H24 | 61.9° | 60.0° |
| C32 | C33 | C34 | H25 | 57.1° | 60.0° |
| O32 | C31 | C32 | O31 | 119.2° | 120.0° |
| O32 | C31 | C32 | H18 | 120.6° | 120.0° |
| O32 | C31 | O31 | H18 | 121.7° | 120.0° |
| O32 | C31 | O31 | C3 | 50.0° | 70.0° |
| O32 | C31 | C32 | H19 | 174.7° | 55.0° |
| O32 | C31 | C32 | H20 | 66.3° | 175.0° |
| C32 | C31 | O31 | H18 | 119.2° | 120.0° |
| C32 | C31 | O31 | C3 | 169.0° | 170.0° |
| C31 | C32 | H19 | H20 | 118.4° | 120.0° |
| C32 | C31 | O32 | H21 | 180.0° | 60.0° |
| C31 | C32 | C33 | H22 | 51.2° | 60.0° |
| C31 | C32 | C33 | H23 | 68.1° | 60.0° |
| C31 | O31 | C3 | C2 | 176.7° | 180.0° |
| C31 | O31 | C3 | H4 | 63.3° | 60.0° |
| C31 | O31 | C3 | H5 | 56.8° | 60.0° |
| O31 | C31 | C32 | H19 | 66.1° | 65.0° |
| O31 | C31 | C32 | H20 | 52.9° | 55.0° |
| O31 | C31 | O32 | H21 | 61.4° | 60.0° |
| O31 | C3 | C2 | H4 | 119.9° | 120.1° |
| O31 | C3 | C2 | H5 | 119.9° | 120.0° |
| O31 | C3 | C2 | C1 | 142.9° | 55.0° |
| O31 | C3 | C2 | O21 | 19.0° | 65.0° |
| O31 | C3 | C2 | H3 | 100.1° | 175.0° |
| O31 | C3 | H4 | H5 | 120.3° | 120.0° |
| C3 | O31 | C31 | H18 | 71.7° | 50.0° |
| C3 | C2 | C1 | O21 | 123.6° | 120.0° |
| C3 | C2 | C1 | H3 | 117.0° | 120.0° |
| C3 | C2 | O21 | H3 | 118.3° | 120.0° |
| C3 | C2 | C1 | O11 | 118.1° | 55.0° |
| C3 | C2 | O21 | C21 | 75.2° | 150.0° |
| C3 | C2 | C1 | H1 | 122.1° | 65.0° |
| C3 | C2 | C1 | H2 | 1.8° | 175.0° |
| C2 | C3 | H4 | H5 | 120.2° | 119.9° |
| C1 | C2 | O21 | H3 | 118.6° | 120.0° |
| C2 | C1 | O11 | H1 | 119.9° | 120.0° |
| C2 | C1 | O11 | H2 | 119.9° | 120.0° |
| C1 | C2 | O21 | C21 | 47.8° | 90.0° |
| C2 | C1 | H1 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | H4 | 23.0° | 175.1° |
| C1 | C2 | C3 | H5 | 97.2° | 65.0° |
| C2 | C1 | O11 | H6 | 180.0° | 179.9° |
| O21 | C2 | C1 | O11 | 118.3° | 65.0° |
| C2 | O21 | C21 | C22 | 153.4° | 170.0° |
| C2 | O21 | C21 | O22 | 87.6° | 70.0° |
| O21 | C2 | C1 | H1 | 1.6° | 175.0° |
| O21 | C2 | C1 | H2 | 121.9° | 55.0° |
| O21 | C2 | C3 | H4 | 101.0° | 55.0° |
| O21 | C2 | C3 | H5 | 138.9° | 174.9° |
| C2 | O21 | C21 | H7 | 34.3° | 50.0° |
| O11 | C1 | H1 | H2 | 120.4° | 120.0° |
| O11 | C1 | C2 | H3 | 1.1° | 175.0° |
| C25 | C24 | C23 | H13 | 120.5° | 120.0° |
| C25 | C24 | C23 | H14 | 120.4° | 120.0° |
| C25 | C24 | C23 | C22 | 76.9° | 180.0° |
| C25 | C24 | C23 | H11 | 43.5° | 59.9° |
| C25 | C24 | C23 | H12 | 162.6° | 60.0° |
| C25 | C24 | H13 | H14 | 118.7° | 120.1° |
| C24 | C25 | H15 | H16 | 120.0° | 119.9° |
| C24 | C25 | H15 | H17 | 120.0° | 120.0° |
| C24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O21 | C21 | C22 | C23 | 31.2° | 175.0° |
| O21 | C21 | C22 | O22 | 120.3° | 120.0° |
| O21 | C21 | C22 | H7 | 120.0° | 120.0° |
| O21 | C21 | O22 | H7 | 121.9° | 120.0° |
| C21 | O21 | C2 | H3 | 166.5° | 30.0° |
| O21 | C21 | C22 | H8 | 89.3° | 65.0° |
| O21 | C21 | C22 | H9 | 151.7° | 55.1° |
| O21 | C21 | O22 | H10 | 180.0° | 60.0° |
| C24 | C23 | C22 | H11 | 120.5° | 120.1° |
| C24 | C23 | C22 | H12 | 120.5° | 120.0° |
| C24 | C23 | C22 | C21 | 179.9° | 180.0° |
| C24 | C23 | C22 | H8 | 59.6° | 60.0° |
| C24 | C23 | C22 | H9 | 59.5° | 60.1° |
| C24 | C23 | H11 | H12 | 118.6° | 119.9° |
| C23 | C24 | H13 | H14 | 118.6° | 119.9° |
| C23 | C24 | C25 | H15 | 180.0° | 179.9° |
| C23 | C24 | C25 | H16 | 60.0° | 60.0° |
| C23 | C24 | C25 | H17 | 60.0° | 60.0° |
| C23 | C22 | C21 | H8 | 120.5° | 120.0° |
| C23 | C22 | C21 | H9 | 120.5° | 119.9° |
| C23 | C22 | C21 | O22 | 151.5° | 65.0° |
| C23 | C22 | C21 | H7 | 88.8° | 54.9° |
| C23 | C22 | H8 | H9 | 118.6° | 120.0° |
| C22 | C23 | H11 | H12 | 118.6° | 120.0° |
| C22 | C23 | C24 | H13 | 162.6° | 59.9° |
| C22 | C23 | C24 | H14 | 43.5° | 60.0° |
| C22 | C21 | O22 | H7 | 118.7° | 120.0° |
| C21 | C22 | H8 | H9 | 118.6° | 120.0° |
| C22 | C21 | O22 | H10 | 60.6° | 60.0° |
| C21 | C22 | C23 | H11 | 59.5° | 59.9° |
| C21 | C22 | C23 | H12 | 59.6° | 60.0° |
| O22 | C21 | C22 | H8 | 31.1° | 55.0° |
| O22 | C21 | C22 | H9 | 88.0° | 175.1° |
| H1 | C1 | C2 | H3 | 120.9° | 55.0° |
| H1 | C1 | O11 | H6 | 60.2° | 59.9° |
| H2 | C1 | C2 | H3 | 118.8° | 65.0° |
| H2 | C1 | O11 | H6 | 60.1° | 60.1° |
| H3 | C2 | C3 | H4 | 139.9° | 64.9° |
| H3 | C2 | C3 | H5 | 19.8° | 55.0° |
| H7 | C21 | C22 | H8 | 150.7° | 175.0° |
| H7 | C21 | C22 | H9 | 31.7° | 65.0° |
| H7 | C21 | O22 | H10 | 58.1° | 180.0° |
| H8 | C22 | C23 | H11 | 180.0° | 180.0° |
| H8 | C22 | C23 | H12 | 60.9° | 60.0° |
| H9 | C22 | C23 | H11 | 61.0° | 60.0° |
| H9 | C22 | C23 | H12 | 180.0° | 179.9° |
| H11 | C23 | C24 | H13 | 77.0° | 180.0° |
| H11 | C23 | C24 | H14 | 164.0° | 60.0° |
| H12 | C23 | C24 | H13 | 42.1° | 60.1° |
| H12 | C23 | C24 | H14 | 77.0° | 180.0° |
| H13 | C24 | C25 | H15 | 59.6° | 60.1° |
| H13 | C24 | C25 | H16 | 60.5° | 180.0° |
| H13 | C24 | C25 | H17 | 179.5° | 60.0° |
| H14 | C24 | C25 | H15 | 59.5° | 60.0° |
| H14 | C24 | C25 | H16 | 179.6° | 59.9° |
| H14 | C24 | C25 | H17 | 60.4° | 179.9° |
| H15 | C25 | H16 | H17 | 120.0° | 120.1° |
| H18 | C31 | C32 | H19 | 54.2° | 175.0° |
| H18 | C31 | C32 | H20 | 173.1° | 65.0° |
| H18 | C31 | O32 | H21 | 60.3° | 180.0° |
| H19 | C32 | C33 | H22 | 171.7° | 180.0° |
| H19 | C32 | C33 | H23 | 52.4° | 59.9° |
| H20 | C32 | C33 | H22 | 69.4° | 59.9° |
| H20 | C32 | C33 | H23 | 171.3° | 180.0° |
| H22 | C33 | C34 | H24 | 177.7° | 180.0° |
| H22 | C33 | C34 | H25 | 63.3° | 60.0° |
| H23 | C33 | C34 | H24 | 58.4° | 60.0° |
| H23 | C33 | C34 | H25 | 177.4° | 180.0° |
| H24 | C34 | C35 | H26 | 154.5° | 180.0° |
| H24 | C34 | C35 | H27 | 86.3° | 60.0° |
| H25 | C34 | C35 | H26 | 35.4° | 60.0° |
| H25 | C34 | C35 | H27 | 154.7° | 180.0° |
| H26 | C35 | C36 | H28 | 59.7° | 180.0° |
| H26 | C35 | C36 | H29 | 60.4° | 60.1° |
| H26 | C35 | C36 | H30 | 179.7° | 60.0° |
| H27 | C35 | C36 | H28 | 59.6° | 60.1° |
| H27 | C35 | C36 | H29 | 179.7° | 180.0° |
| H27 | C35 | C36 | H30 | 60.4° | 59.9° |
| H28 | C36 | H29 | H30 | 120.0° | 120.0° |
