DDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | S9 | sing | 1.81Å | 1.83Å | |
| C10 | O11 | doub | 1.21Å | 1.25Å | |
| C10 | O12 | sing | 1.34Å | 1.25Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| O12 | H15 | sing | 0.97Å | 0.95Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| S9 | H18 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 109.5° | 109.4° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C5 | C4 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 109.4° | 109.4° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C3 | C2 | 109.5° | 109.4° |
| C4 | C3 | H3 | 109.5° | 109.4° |
| C4 | C3 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| N1 | C2 | C3 | 110.9° | 109.4° |
| N1 | C2 | H1 | 109.1° | 109.4° |
| N1 | C2 | H2 | 109.1° | 109.5° |
| C2 | N1 | H11 | 109.5° | 111.0° |
| C2 | N1 | H12 | 109.5° | 111.0° |
| C3 | C2 | H1 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.5° | 109.5° |
| C6 | C5 | H8 | 109.5° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C6 | C7 | C10 | 109.5° | 109.4° |
| C7 | C6 | H9 | 109.4° | 109.4° |
| C7 | C6 | H10 | 109.5° | 109.5° |
| C6 | C7 | H14 | 109.4° | 109.5° |
| C8 | C7 | C10 | 109.5° | 109.5° |
| C7 | C8 | S9 | 113.0° | 109.5° |
| C8 | C7 | H14 | 109.4° | 109.5° |
| C7 | C8 | H16 | 108.6° | 109.5° |
| C7 | C8 | H17 | 108.6° | 109.5° |
| C7 | C10 | O11 | 117.0° | 120.0° |
| C7 | C10 | O12 | 117.0° | 119.9° |
| C10 | C7 | H14 | 109.4° | 109.4° |
| S9 | C8 | H16 | 108.6° | 109.5° |
| S9 | C8 | H17 | 108.6° | 109.4° |
| C8 | S9 | H18 | 102.0° | 103.0° |
| O11 | C10 | O12 | 126.0° | 120.0° |
| C10 | O12 | H15 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | N1 | H12 | 109.4° | 111.0° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 120.0° | 119.9° |
| C5 | C4 | C3 | C2 | 139.2° | 180.0° |
| C4 | C5 | C6 | H7 | 120.0° | 120.1° |
| C4 | C5 | C6 | H8 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 150.3° | 180.0° |
| C5 | C4 | C3 | H3 | 100.8° | 60.0° |
| C5 | C4 | C3 | H4 | 19.2° | 60.0° |
| C5 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.1° |
| C4 | C5 | C6 | H9 | 89.7° | 60.0° |
| C4 | C5 | C6 | H10 | 30.3° | 60.0° |
| C4 | C3 | C2 | N1 | 128.6° | 180.0° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 26.4° | 180.0° |
| C4 | C3 | C2 | H1 | 8.4° | 60.0° |
| C4 | C3 | C2 | H2 | 111.2° | 60.0° |
| C4 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.1° |
| C3 | C4 | C5 | H7 | 93.6° | 60.0° |
| C3 | C4 | C5 | H8 | 146.4° | 60.0° |
| N1 | C2 | C3 | H1 | 120.2° | 119.9° |
| N1 | C2 | C3 | H2 | 120.2° | 120.0° |
| N1 | C2 | H1 | H2 | 119.3° | 120.0° |
| N1 | C2 | C3 | H3 | 8.6° | 60.0° |
| N1 | C2 | C3 | H4 | 111.4° | 60.0° |
| C2 | N1 | H11 | H12 | 120.0° | 123.9° |
| C3 | C2 | H1 | H2 | 119.3° | 120.1° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | H5 | 19.2° | 60.0° |
| C2 | C3 | C4 | H6 | 100.8° | 60.1° |
| C3 | C2 | N1 | H11 | 180.0° | 56.0° |
| C3 | C2 | N1 | H12 | 60.0° | 180.0° |
| C5 | C6 | C7 | H9 | 120.0° | 120.1° |
| C5 | C6 | C7 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 130.8° | 175.0° |
| C5 | C6 | C7 | C10 | 109.1° | 65.0° |
| C6 | C5 | C4 | H5 | 93.5° | 60.0° |
| C6 | C5 | C4 | H6 | 146.5° | 60.1° |
| C6 | C5 | H7 | H8 | 120.0° | 119.9° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | H14 | 10.8° | 55.0° |
| C6 | C7 | C8 | C10 | 120.1° | 120.0° |
| C6 | C7 | C8 | H14 | 119.9° | 120.0° |
| C6 | C7 | C10 | H14 | 119.9° | 120.0° |
| C6 | C7 | C8 | S9 | 164.3° | 175.0° |
| C6 | C7 | C10 | O11 | 66.5° | 0.0° |
| C6 | C7 | C10 | O12 | 113.5° | 180.0° |
| C7 | C6 | C5 | H7 | 30.3° | 60.0° |
| C7 | C6 | C5 | H8 | 89.7° | 60.0° |
| C7 | C6 | H9 | H10 | 120.0° | 119.9° |
| C6 | C7 | C8 | H16 | 75.1° | 55.0° |
| C6 | C7 | C8 | H17 | 43.8° | 65.0° |
| C8 | C7 | C10 | H14 | 120.0° | 120.0° |
| C7 | C8 | S9 | H16 | 120.5° | 120.0° |
| C7 | C8 | S9 | H17 | 120.5° | 120.0° |
| C8 | C7 | C10 | O11 | 53.6° | 120.0° |
| C8 | C7 | C10 | O12 | 126.4° | 60.0° |
| C8 | C7 | C6 | H9 | 10.8° | 55.0° |
| C8 | C7 | C6 | H10 | 109.2° | 65.0° |
| C7 | C8 | H16 | H17 | 118.4° | 120.0° |
| C7 | C8 | S9 | H18 | 180.0° | 180.0° |
| C10 | C7 | C8 | S9 | 44.2° | 65.0° |
| C7 | C10 | O11 | O12 | 180.0° | 180.0° |
| C10 | C7 | C6 | H9 | 130.9° | 175.0° |
| C10 | C7 | C6 | H10 | 10.9° | 55.0° |
| C7 | C10 | O12 | H15 | 180.0° | 180.0° |
| C10 | C7 | C8 | H16 | 164.8° | 175.0° |
| C10 | C7 | C8 | H17 | 76.3° | 54.9° |
| S9 | C8 | C7 | H14 | 75.7° | 55.0° |
| S9 | C8 | H16 | H17 | 118.4° | 120.0° |
| O11 | C10 | C7 | H14 | 173.6° | 120.0° |
| O11 | C10 | O12 | H15 | 0.0° | 0.0° |
| O12 | C10 | C7 | H14 | 6.4° | 60.0° |
| H1 | C2 | C3 | H3 | 111.6° | 59.9° |
| H1 | C2 | C3 | H4 | 128.4° | 179.9° |
| H1 | C2 | N1 | H11 | 59.8° | 63.9° |
| H1 | C2 | N1 | H12 | 60.2° | 60.0° |
| H2 | C2 | C3 | H3 | 128.8° | 180.0° |
| H2 | C2 | C3 | H4 | 8.8° | 60.0° |
| H2 | C2 | N1 | H11 | 59.8° | 176.1° |
| H2 | C2 | N1 | H12 | 179.8° | 59.9° |
| H3 | C3 | C4 | H5 | 139.3° | 180.0° |
| H3 | C3 | C4 | H6 | 19.2° | 59.9° |
| H4 | C3 | C4 | H5 | 100.8° | 60.0° |
| H4 | C3 | C4 | H6 | 139.2° | 180.0° |
| H5 | C4 | C5 | H7 | 146.5° | 180.0° |
| H5 | C4 | C5 | H8 | 26.5° | 59.9° |
| H6 | C4 | C5 | H7 | 26.4° | 60.0° |
| H6 | C4 | C5 | H8 | 93.6° | 180.0° |
| H7 | C5 | C6 | H9 | 150.3° | 180.0° |
| H7 | C5 | C6 | H10 | 89.7° | 60.0° |
| H8 | C5 | C6 | H9 | 30.3° | 60.0° |
| H8 | C5 | C6 | H10 | 150.3° | 180.0° |
| H9 | C6 | C7 | H14 | 109.1° | 65.1° |
| H10 | C6 | C7 | H14 | 130.9° | 175.0° |
| H14 | C7 | C8 | H16 | 44.8° | 65.0° |
| H14 | C7 | C8 | H17 | 163.8° | 174.9° |
| H16 | C8 | S9 | H18 | 59.5° | 60.0° |
| H17 | C8 | S9 | H18 | 59.5° | 60.0° |
