WOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | N04 | sing | 1.47Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.46Å | |
| C12 | S09 | sing | 1.81Å | 1.82Å | |
| C07 | N08 | sing | 1.47Å | 1.45Å | |
| C07 | C02 | sing | 1.53Å | 1.46Å | |
| O11 | S09 | doub | 1.42Å | 1.44Å | |
| N04 | S09 | sing | 1.66Å | 1.69Å | |
| N04 | C03 | sing | 1.47Å | 1.52Å | |
| S09 | O10 | doub | 1.42Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N08 | H15 | sing | 1.01Å | 1.00Å | |
| N08 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | N04 | 112.1° | 108.8° |
| C05 | C06 | C07 | 114.0° | 109.3° |
| C06 | C05 | H7 | 108.8° | 109.6° |
| C06 | C05 | H8 | 108.8° | 109.6° |
| C05 | C06 | H9 | 108.3° | 109.5° |
| C05 | C06 | H10 | 108.3° | 109.5° |
| C05 | N04 | S09 | 121.7° | 120.6° |
| C05 | N04 | C03 | 110.2° | 118.8° |
| N04 | C05 | H7 | 108.8° | 109.7° |
| N04 | C05 | H8 | 108.8° | 109.6° |
| C06 | C07 | N08 | 109.9° | 109.5° |
| C06 | C07 | C02 | 115.3° | 109.5° |
| C07 | C06 | H9 | 108.3° | 109.6° |
| C07 | C06 | H10 | 108.3° | 109.4° |
| C06 | C07 | H11 | 108.0° | 109.5° |
| C12 | S09 | O11 | 111.2° | 110.6° |
| C12 | S09 | N04 | 110.1° | 104.5° |
| C12 | S09 | O10 | 111.1° | 110.5° |
| S09 | C12 | H12 | 109.5° | 109.5° |
| S09 | C12 | H13 | 109.5° | 109.4° |
| S09 | C12 | H14 | 109.4° | 109.5° |
| N08 | C07 | C02 | 107.4° | 109.5° |
| N08 | C07 | H11 | 108.1° | 109.5° |
| C07 | N08 | H15 | 109.5° | 111.0° |
| C07 | N08 | H16 | 109.4° | 111.0° |
| C07 | C02 | C03 | 110.8° | 109.4° |
| C07 | C02 | C01 | 111.8° | 109.5° |
| C07 | C02 | H4 | 109.3° | 109.5° |
| C02 | C07 | H11 | 108.0° | 109.4° |
| O11 | S09 | N04 | 111.2° | 104.3° |
| O11 | S09 | O10 | 105.9° | 121.0° |
| S09 | N04 | C03 | 118.3° | 120.6° |
| N04 | S09 | O10 | 107.3° | 104.2° |
| N04 | C03 | C02 | 109.5° | 108.8° |
| N04 | C03 | H5 | 109.5° | 109.6° |
| N04 | C03 | H6 | 109.5° | 109.7° |
| C03 | C02 | C01 | 108.0° | 109.5° |
| C03 | C02 | H4 | 108.5° | 109.5° |
| C02 | C03 | H5 | 109.4° | 109.6° |
| C02 | C03 | H6 | 109.5° | 109.6° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.6° |
| H7 | C05 | H8 | 109.5° | 109.7° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | N08 | H16 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | N04 | H7 | 120.4° | 119.8° |
| C06 | C05 | N04 | H8 | 120.4° | 119.8° |
| C05 | C06 | C07 | H9 | 120.7° | 120.0° |
| C05 | C06 | C07 | H10 | 120.6° | 119.9° |
| C05 | C06 | C07 | N08 | 168.2° | 178.7° |
| C05 | C06 | C07 | C02 | 46.7° | 61.3° |
| C06 | C05 | N04 | S09 | 162.9° | 126.5° |
| C06 | C05 | N04 | C03 | 51.8° | 53.5° |
| C06 | C05 | H7 | H8 | 118.8° | 120.3° |
| C05 | C06 | H9 | H10 | 117.9° | 120.1° |
| C05 | C06 | C07 | H11 | 74.1° | 58.7° |
| N04 | C05 | C06 | C07 | 45.1° | 54.6° |
| C05 | N04 | S09 | C12 | 84.6° | 90.0° |
| C05 | N04 | S09 | O11 | 39.0° | 153.9° |
| C05 | N04 | S09 | C03 | 142.6° | 180.0° |
| C05 | N04 | S09 | O10 | 154.4° | 26.1° |
| C05 | N04 | C03 | C02 | 59.0° | 53.6° |
| C05 | N04 | C03 | H5 | 179.0° | 66.2° |
| C05 | N04 | C03 | H6 | 61.0° | 173.5° |
| N04 | C05 | H7 | H8 | 118.8° | 120.4° |
| N04 | C05 | C06 | H9 | 165.8° | 174.6° |
| N04 | C05 | C06 | H10 | 75.5° | 65.3° |
| C06 | C07 | N08 | C02 | 126.1° | 120.1° |
| C06 | C07 | N08 | H11 | 117.6° | 120.0° |
| C06 | C07 | C02 | H11 | 120.8° | 120.0° |
| C06 | C07 | C02 | C03 | 53.7° | 61.3° |
| C06 | C07 | C02 | C01 | 66.8° | 58.6° |
| C06 | C07 | C02 | H4 | 173.2° | 178.7° |
| C07 | C06 | C05 | H7 | 165.5° | 174.4° |
| C07 | C06 | C05 | H8 | 75.3° | 65.2° |
| C07 | C06 | H9 | H10 | 117.9° | 120.0° |
| C06 | C07 | N08 | H15 | 180.0° | 60.0° |
| C06 | C07 | N08 | H16 | 60.0° | 64.0° |
| C12 | S09 | O11 | N04 | 123.0° | 111.8° |
| C12 | S09 | O11 | O10 | 120.8° | 131.5° |
| C12 | S09 | N04 | O10 | 121.0° | 116.1° |
| C12 | S09 | N04 | C03 | 58.0° | 90.0° |
| S09 | C12 | H12 | H13 | 120.0° | 120.0° |
| S09 | C12 | H12 | H14 | 120.0° | 120.0° |
| S09 | C12 | H13 | H14 | 120.0° | 120.0° |
| N08 | C07 | C02 | H11 | 116.3° | 120.0° |
| N08 | C07 | C02 | C03 | 176.6° | 178.6° |
| N08 | C07 | C02 | C01 | 56.0° | 61.4° |
| N08 | C07 | C02 | H4 | 63.9° | 58.6° |
| N08 | C07 | C06 | H9 | 71.1° | 58.7° |
| N08 | C07 | C06 | H10 | 47.5° | 61.4° |
| C07 | N08 | H15 | H16 | 120.0° | 124.0° |
| C07 | C02 | C03 | N04 | 59.4° | 54.6° |
| C07 | C02 | C03 | C01 | 122.8° | 119.9° |
| C07 | C02 | C03 | H4 | 119.9° | 120.0° |
| C07 | C02 | C01 | H4 | 120.5° | 120.1° |
| C07 | C02 | C01 | H1 | 180.0° | 180.0° |
| C07 | C02 | C01 | H2 | 60.0° | 60.1° |
| C07 | C02 | C01 | H3 | 60.0° | 60.0° |
| C07 | C02 | C03 | H5 | 179.4° | 65.1° |
| C07 | C02 | C03 | H6 | 60.6° | 174.6° |
| C02 | C07 | C06 | H9 | 167.4° | 178.7° |
| C02 | C07 | C06 | H10 | 74.0° | 58.6° |
| C02 | C07 | N08 | H15 | 53.9° | 179.9° |
| C02 | C07 | N08 | H16 | 173.9° | 56.1° |
| O11 | S09 | N04 | O10 | 115.3° | 127.8° |
| O11 | S09 | N04 | C03 | 178.3° | 26.1° |
| O11 | S09 | C12 | H12 | 180.0° | 51.6° |
| O11 | S09 | C12 | H13 | 60.0° | 68.4° |
| O11 | S09 | C12 | H14 | 60.0° | 171.7° |
| S09 | N04 | C03 | C02 | 154.4° | 126.4° |
| S09 | N04 | C03 | H5 | 34.4° | 113.8° |
| S09 | N04 | C03 | H6 | 85.6° | 6.6° |
| S09 | N04 | C05 | H7 | 42.6° | 6.7° |
| S09 | N04 | C05 | H8 | 76.6° | 113.8° |
| N04 | S09 | C12 | H12 | 56.3° | 60.0° |
| N04 | S09 | C12 | H13 | 176.3° | 180.0° |
| N04 | S09 | C12 | H14 | 63.7° | 60.0° |
| C03 | N04 | S09 | O10 | 63.0° | 154.0° |
| N04 | C03 | C02 | H5 | 120.0° | 119.7° |
| N04 | C03 | C02 | H6 | 120.0° | 120.0° |
| N04 | C03 | C02 | C01 | 63.4° | 65.3° |
| N04 | C03 | C02 | H4 | 179.4° | 174.6° |
| N04 | C03 | H5 | H6 | 120.0° | 120.5° |
| C03 | N04 | C05 | H7 | 172.2° | 173.4° |
| C03 | N04 | C05 | H8 | 68.6° | 66.2° |
| O10 | S09 | C12 | H12 | 62.4° | 171.6° |
| O10 | S09 | C12 | H13 | 57.6° | 68.4° |
| O10 | S09 | C12 | H14 | 177.6° | 51.6° |
| C03 | C02 | C01 | H4 | 117.3° | 120.1° |
| C03 | C02 | C01 | H1 | 57.9° | 60.1° |
| C03 | C02 | C01 | H2 | 177.9° | 180.0° |
| C03 | C02 | C01 | H3 | 62.1° | 59.9° |
| C02 | C03 | H5 | H6 | 120.0° | 120.3° |
| C03 | C02 | C07 | H11 | 67.1° | 58.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 56.6° | 174.9° |
| C01 | C02 | C03 | H6 | 176.6° | 54.7° |
| C01 | C02 | C07 | H11 | 172.4° | 178.6° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.5° | 60.0° |
| H2 | C01 | C02 | H4 | 60.5° | 60.0° |
| H3 | C01 | C02 | H4 | 179.5° | 180.0° |
| H4 | C02 | C03 | H5 | 60.6° | 54.8° |
| H4 | C02 | C03 | H6 | 59.3° | 65.4° |
| H4 | C02 | C07 | H11 | 52.4° | 61.3° |
| H7 | C05 | C06 | H9 | 73.8° | 65.5° |
| H7 | C05 | C06 | H10 | 44.9° | 54.6° |
| H8 | C05 | C06 | H9 | 45.4° | 54.9° |
| H8 | C05 | C06 | H10 | 164.1° | 174.9° |
| H9 | C06 | C07 | H11 | 46.6° | 61.3° |
| H10 | C06 | C07 | H11 | 165.2° | 178.6° |
| H11 | C07 | N08 | H15 | 62.4° | 60.0° |
| H11 | C07 | N08 | H16 | 57.6° | 176.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
