DXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.31Å | 1.32Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | doub | 1.33Å | 1.32Å | |
| C08 | C10 | sing | 1.46Å | 1.53Å | |
| C10 | C11 | doub | 1.36Å | 1.32Å | |
| O14 | C12 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.41Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C02 | C01 | 119.9° | 120.0° |
| C04 | C02 | C03 | 120.4° | 120.0° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| C02 | C04 | H10 | 109.5° | 109.5° |
| C02 | C04 | H11 | 109.5° | 109.5° |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C03 | C05 | 120.7° | 120.0° |
| C02 | C03 | H8 | 119.7° | 120.1° |
| C03 | C05 | C06 | 112.1° | 109.5° |
| C05 | C03 | H8 | 119.6° | 119.9° |
| C03 | C05 | H12 | 108.8° | 109.5° |
| C03 | C05 | H13 | 108.8° | 109.4° |
| C05 | C06 | C07 | 112.9° | 109.5° |
| C06 | C05 | H12 | 108.8° | 109.5° |
| C06 | C05 | H13 | 108.8° | 109.5° |
| C05 | C06 | H14 | 108.6° | 109.5° |
| C05 | C06 | H15 | 108.6° | 109.5° |
| C09 | C07 | C06 | 119.9° | 120.0° |
| C09 | C07 | C08 | 120.2° | 120.0° |
| C07 | C09 | H17 | 109.5° | 109.4° |
| C07 | C09 | H18 | 109.5° | 109.5° |
| C07 | C09 | H19 | 109.5° | 109.5° |
| C06 | C07 | C08 | 119.9° | 120.0° |
| C07 | C06 | H14 | 108.6° | 109.5° |
| C07 | C06 | H15 | 108.6° | 109.5° |
| C07 | C08 | C10 | 120.5° | 120.0° |
| C07 | C08 | H16 | 119.8° | 120.0° |
| C08 | C10 | C11 | 119.5° | 120.0° |
| C08 | C10 | H1 | 120.3° | 120.0° |
| C10 | C08 | H16 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H1 | 120.3° | 120.0° |
| C10 | C11 | H20 | 119.8° | 120.0° |
| O14 | C12 | C11 | 120.1° | 120.0° |
| O14 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H20 | 119.8° | 120.0° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.4° | 109.5° |
| H9 | C04 | H11 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.4° |
| H12 | C05 | H13 | 109.4° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.4° |
| H17 | C09 | H18 | 109.5° | 109.5° |
| H17 | C09 | H19 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C02 | C01 | C03 | 180.0° | 180.0° |
| C04 | C02 | C03 | C05 | 0.1° | 174.5° |
| C04 | C02 | C01 | H5 | 180.0° | 125.1° |
| C04 | C02 | C01 | H6 | 60.0° | 5.1° |
| C04 | C02 | C01 | H7 | 60.0° | 114.9° |
| C04 | C02 | C03 | H8 | 179.9° | 5.5° |
| C02 | C04 | H9 | H10 | 120.0° | 120.0° |
| C02 | C04 | H9 | H11 | 120.0° | 120.0° |
| C02 | C04 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | C05 | 179.9° | 5.4° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C01 | C02 | C03 | H8 | 0.0° | 174.6° |
| C01 | C02 | C04 | H9 | 180.0° | 90.1° |
| C01 | C02 | C04 | H10 | 60.0° | 149.9° |
| C01 | C02 | C04 | H11 | 60.0° | 30.0° |
| C02 | C03 | C05 | H8 | 180.0° | 180.0° |
| C02 | C03 | C05 | C06 | 127.5° | 125.4° |
| C03 | C02 | C01 | H5 | 0.0° | 54.9° |
| C03 | C02 | C01 | H6 | 120.0° | 174.9° |
| C03 | C02 | C01 | H7 | 120.0° | 65.0° |
| C03 | C02 | C04 | H9 | 0.1° | 90.0° |
| C03 | C02 | C04 | H10 | 120.0° | 30.0° |
| C03 | C02 | C04 | H11 | 120.0° | 150.0° |
| C02 | C03 | C05 | H12 | 7.1° | 114.6° |
| C02 | C03 | C05 | H13 | 112.1° | 5.4° |
| C03 | C05 | C06 | H12 | 120.4° | 120.0° |
| C03 | C05 | C06 | H13 | 120.4° | 119.9° |
| C03 | C05 | C06 | C07 | 165.5° | 180.0° |
| C03 | C05 | H12 | H13 | 118.8° | 120.0° |
| C03 | C05 | C06 | H14 | 44.9° | 60.0° |
| C03 | C05 | C06 | H15 | 74.0° | 60.0° |
| C05 | C06 | C07 | C09 | 71.6° | 85.0° |
| C05 | C06 | C07 | H14 | 120.5° | 120.0° |
| C05 | C06 | C07 | H15 | 120.5° | 120.1° |
| C05 | C06 | C07 | C08 | 108.7° | 95.0° |
| C06 | C05 | C03 | H8 | 52.5° | 54.6° |
| C06 | C05 | H12 | H13 | 118.8° | 120.0° |
| C05 | C06 | H14 | H15 | 118.4° | 120.0° |
| C09 | C07 | C06 | C08 | 179.6° | 180.0° |
| C09 | C07 | C08 | C10 | 0.2° | 0.0° |
| C09 | C07 | C06 | H14 | 48.9° | 155.0° |
| C09 | C07 | C06 | H15 | 167.8° | 35.0° |
| C09 | C07 | C08 | H16 | 179.8° | 180.0° |
| C07 | C09 | H17 | H18 | 120.0° | 120.0° |
| C07 | C09 | H17 | H19 | 120.0° | 120.0° |
| C07 | C09 | H18 | H19 | 120.0° | 120.0° |
| C06 | C07 | C08 | C10 | 179.9° | 180.0° |
| C07 | C06 | C05 | H12 | 74.1° | 60.0° |
| C07 | C06 | C05 | H13 | 45.1° | 60.0° |
| C07 | C06 | H14 | H15 | 118.4° | 120.0° |
| C06 | C07 | C08 | H16 | 0.2° | 0.0° |
| C06 | C07 | C09 | H17 | 180.0° | 90.0° |
| C06 | C07 | C09 | H18 | 60.0° | 150.0° |
| C06 | C07 | C09 | H19 | 60.0° | 30.0° |
| C07 | C08 | C10 | H16 | 180.0° | 180.0° |
| C07 | C08 | C10 | C11 | 167.5° | 180.0° |
| C07 | C08 | C10 | H1 | 12.5° | 0.3° |
| C08 | C07 | C06 | H14 | 130.8° | 25.0° |
| C08 | C07 | C06 | H15 | 11.8° | 144.9° |
| C08 | C07 | C09 | H17 | 0.4° | 90.0° |
| C08 | C07 | C09 | H18 | 120.4° | 30.0° |
| C08 | C07 | C09 | H19 | 119.7° | 150.0° |
| C08 | C10 | C11 | H1 | 180.0° | 179.7° |
| C08 | C10 | C11 | C12 | 180.0° | 179.7° |
| C08 | C10 | C11 | H20 | 0.0° | 0.3° |
| C10 | C11 | C12 | O14 | 11.5° | 0.0° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 168.5° | 180.0° |
| C11 | C10 | C08 | H16 | 12.5° | 0.0° |
| O14 | C12 | C11 | C13 | 180.0° | 180.0° |
| O14 | C12 | C13 | H2 | 0.0° | 180.0° |
| O14 | C12 | C13 | H3 | 120.0° | 60.0° |
| O14 | C12 | C13 | H4 | 120.0° | 60.0° |
| O14 | C12 | C11 | H20 | 168.5° | 180.0° |
| C12 | C11 | C10 | H1 | 0.0° | 0.0° |
| C11 | C12 | C13 | H2 | 180.0° | 0.0° |
| C11 | C12 | C13 | H3 | 60.0° | 120.0° |
| C11 | C12 | C13 | H4 | 60.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C13 | C12 | C11 | H20 | 11.5° | 0.0° |
| H1 | C10 | C08 | H16 | 167.5° | 179.7° |
| H1 | C10 | C11 | H20 | 180.0° | 180.0° |
| H2 | C13 | H3 | H4 | 120.0° | 120.1° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | C05 | H12 | 172.9° | 65.5° |
| H8 | C03 | C05 | H13 | 67.9° | 174.5° |
| H9 | C04 | H10 | H11 | 120.0° | 120.1° |
| H12 | C05 | C06 | H14 | 165.3° | 180.0° |
| H12 | C05 | C06 | H15 | 46.4° | 60.0° |
| H13 | C05 | C06 | H14 | 75.5° | 60.0° |
| H13 | C05 | C06 | H15 | 165.6° | 179.9° |
| H17 | C09 | H18 | H19 | 120.0° | 120.1° |
