WKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | doub | 1.21Å | 1.19Å | |
| N05 | C04 | sing | 1.47Å | 1.46Å | |
| C06 | C04 | sing | 1.51Å | 1.54Å | |
| C06 | N08 | sing | 1.35Å | 1.46Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.54Å | |
| C09 | N08 | sing | 1.47Å | 1.44Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| N08 | C13 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N05 | H17 | sing | 1.01Å | 1.00Å | |
| N05 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C04 | 119.4° | 119.9° |
| O07 | C06 | N08 | 119.6° | 120.0° |
| N05 | C04 | C06 | 110.2° | 109.5° |
| N05 | C04 | C02 | 111.0° | 109.5° |
| N05 | C04 | H12 | 108.8° | 109.4° |
| C04 | N05 | H17 | 109.5° | 111.0° |
| C04 | N05 | H18 | 109.5° | 111.0° |
| C04 | C06 | N08 | 120.9° | 120.0° |
| C06 | C04 | C02 | 111.1° | 109.5° |
| C06 | C04 | H12 | 107.8° | 109.5° |
| C06 | N08 | C09 | 123.9° | 121.0° |
| C06 | N08 | C13 | 127.1° | 121.0° |
| C01 | C02 | C04 | 113.1° | 109.5° |
| C01 | C02 | C03 | 112.9° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 106.1° | 109.5° |
| C04 | C02 | C03 | 111.8° | 109.5° |
| C04 | C02 | H8 | 106.1° | 109.4° |
| C02 | C04 | H12 | 107.8° | 109.5° |
| N08 | C09 | C10 | 109.4° | 108.4° |
| C09 | N08 | C13 | 108.9° | 118.1° |
| N08 | C09 | H13 | 109.5° | 109.7° |
| N08 | C09 | H14 | 109.5° | 109.6° |
| C09 | C10 | O11 | 112.2° | 109.2° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.5° |
| C10 | C09 | H13 | 109.5° | 109.8° |
| C10 | C09 | H14 | 109.4° | 109.7° |
| N08 | C13 | C12 | 111.6° | 108.4° |
| N08 | C13 | H3 | 108.9° | 109.6° |
| N08 | C13 | H4 | 108.9° | 109.7° |
| C03 | C02 | H8 | 106.1° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| C02 | C03 | H11 | 109.5° | 109.5° |
| C10 | O11 | C12 | 114.2° | 114.2° |
| O11 | C10 | H1 | 108.8° | 109.6° |
| O11 | C10 | H2 | 108.8° | 109.5° |
| C13 | C12 | O11 | 112.7° | 109.2° |
| C12 | C13 | H3 | 108.9° | 109.7° |
| C12 | C13 | H4 | 108.9° | 109.7° |
| C13 | C12 | H15 | 108.6° | 109.5° |
| C13 | C12 | H16 | 108.6° | 109.5° |
| O11 | C12 | H15 | 108.7° | 109.5° |
| O11 | C12 | H16 | 108.7° | 109.6° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.4° | 109.7° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H9 | C03 | H11 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.7° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | N05 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C04 | N05 | 16.3° | 20.0° |
| O07 | C06 | C04 | N08 | 179.8° | 180.0° |
| O07 | C06 | C04 | C02 | 107.1° | 100.0° |
| O07 | C06 | N08 | C09 | 0.7° | 0.1° |
| O07 | C06 | N08 | C13 | 179.3° | 180.0° |
| O07 | C06 | C04 | H12 | 134.9° | 140.0° |
| N05 | C04 | C06 | C02 | 123.4° | 120.0° |
| N05 | C04 | C06 | H12 | 118.6° | 120.0° |
| N05 | C04 | C06 | N08 | 164.0° | 160.0° |
| N05 | C04 | C02 | C01 | 70.8° | 60.0° |
| N05 | C04 | C02 | H12 | 119.1° | 119.9° |
| N05 | C04 | C02 | C03 | 58.0° | 60.1° |
| N05 | C04 | C02 | H8 | 173.3° | 180.0° |
| C04 | N05 | H17 | H18 | 120.0° | 123.9° |
| C06 | C04 | C02 | C01 | 52.2° | 180.0° |
| C06 | C04 | C02 | H12 | 117.9° | 120.0° |
| C04 | C06 | N08 | C09 | 179.0° | 180.0° |
| C04 | C06 | N08 | C13 | 0.5° | 0.1° |
| C06 | C04 | C02 | C03 | 179.0° | 60.0° |
| C06 | C04 | C02 | H8 | 63.8° | 60.0° |
| C06 | C04 | N05 | H17 | 180.0° | 63.9° |
| C06 | C04 | N05 | H18 | 60.0° | 60.0° |
| N08 | C06 | C04 | C02 | 72.6° | 80.0° |
| C06 | N08 | C09 | C13 | 178.8° | 179.9° |
| C06 | N08 | C09 | C10 | 117.5° | 129.5° |
| C06 | N08 | C13 | C12 | 120.3° | 129.4° |
| C06 | N08 | C13 | H3 | 119.4° | 110.8° |
| C06 | N08 | C13 | H4 | 0.0° | 9.6° |
| N08 | C06 | C04 | H12 | 45.3° | 40.0° |
| C06 | N08 | C09 | H13 | 2.5° | 9.6° |
| C06 | N08 | C09 | H14 | 122.5° | 110.9° |
| C01 | C02 | C04 | C03 | 128.8° | 120.0° |
| C01 | C02 | C04 | H8 | 116.0° | 120.0° |
| C01 | C02 | C03 | H8 | 115.9° | 120.1° |
| 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 | H9 | 180.0° | 60.0° |
| C01 | C02 | C03 | H10 | 60.0° | 60.0° |
| C01 | C02 | C03 | H11 | 60.0° | 180.0° |
| C01 | C02 | C04 | H12 | 170.1° | 60.0° |
| C04 | C02 | C03 | H8 | 115.2° | 119.9° |
| C04 | C02 | C01 | H5 | 180.0° | 180.0° |
| C04 | C02 | C01 | H6 | 60.0° | 60.0° |
| C04 | C02 | C01 | H7 | 60.0° | 60.1° |
| C04 | C02 | C03 | H9 | 51.1° | 180.0° |
| C04 | C02 | C03 | H10 | 68.9° | 60.0° |
| C04 | C02 | C03 | H11 | 171.1° | 60.0° |
| C02 | C04 | N05 | H17 | 56.5° | 176.1° |
| C02 | C04 | N05 | H18 | 176.5° | 60.0° |
| N08 | C09 | C10 | H13 | 120.0° | 119.8° |
| N08 | C09 | C10 | H14 | 120.0° | 119.7° |
| N08 | C09 | C10 | O11 | 57.5° | 52.2° |
| C09 | N08 | C13 | C12 | 58.4° | 50.5° |
| N08 | C09 | C10 | H1 | 62.9° | 172.2° |
| N08 | C09 | C10 | H2 | 177.9° | 67.7° |
| C09 | N08 | C13 | H3 | 61.9° | 69.2° |
| C09 | N08 | C13 | H4 | 178.7° | 170.3° |
| N08 | C09 | H13 | H14 | 120.0° | 120.5° |
| C10 | C09 | N08 | C13 | 61.3° | 50.4° |
| C09 | C10 | O11 | H1 | 120.4° | 119.9° |
| C09 | C10 | O11 | H2 | 120.4° | 119.9° |
| C09 | C10 | O11 | C12 | 50.1° | 62.6° |
| C09 | C10 | H1 | H2 | 118.8° | 120.1° |
| C10 | C09 | H13 | H14 | 120.0° | 120.5° |
| N08 | C13 | C12 | H3 | 120.4° | 119.7° |
| N08 | C13 | C12 | H4 | 120.3° | 119.8° |
| N08 | C13 | C12 | O11 | 50.6° | 52.3° |
| N08 | C13 | H3 | H4 | 119.0° | 120.5° |
| C13 | N08 | C09 | H13 | 178.8° | 170.3° |
| C13 | N08 | C09 | H14 | 58.7° | 69.2° |
| N08 | C13 | C12 | H15 | 171.1° | 67.6° |
| N08 | C13 | C12 | H16 | 69.9° | 172.3° |
| C03 | C02 | C01 | H5 | 51.8° | 60.0° |
| C03 | C02 | C01 | H6 | 68.2° | 179.9° |
| C03 | C02 | C01 | H7 | 171.8° | 59.9° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.1° |
| C03 | C02 | C04 | H12 | 61.1° | 180.0° |
| C10 | O11 | C12 | C13 | 46.4° | 62.6° |
| O11 | C10 | H1 | H2 | 118.8° | 120.1° |
| O11 | C10 | C09 | H13 | 177.5° | 172.0° |
| O11 | C10 | C09 | H14 | 62.5° | 67.4° |
| C10 | O11 | C12 | H15 | 166.9° | 57.3° |
| C10 | O11 | C12 | H16 | 74.1° | 177.5° |
| C13 | C12 | O11 | H15 | 120.5° | 119.9° |
| C13 | C12 | O11 | H16 | 120.5° | 120.0° |
| C12 | C13 | H3 | H4 | 119.0° | 120.6° |
| C13 | C12 | H15 | H16 | 118.5° | 120.1° |
| C12 | O11 | C10 | H1 | 70.3° | 177.5° |
| C12 | O11 | C10 | H2 | 170.5° | 57.4° |
| O11 | C12 | C13 | H3 | 69.8° | 67.4° |
| O11 | C12 | C13 | H4 | 170.9° | 172.0° |
| O11 | C12 | H15 | H16 | 118.6° | 120.2° |
| H1 | C10 | C09 | H13 | 57.1° | 68.0° |
| H1 | C10 | C09 | H14 | 177.1° | 52.5° |
| H2 | C10 | C09 | H13 | 62.1° | 52.1° |
| H2 | C10 | C09 | H14 | 57.9° | 172.7° |
| H3 | C13 | C12 | H15 | 50.7° | 172.7° |
| H3 | C13 | C12 | H16 | 169.7° | 52.6° |
| H4 | C13 | C12 | H15 | 68.6° | 52.1° |
| H4 | C13 | C12 | H16 | 50.4° | 67.9° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H5 | C01 | C02 | H8 | 64.0° | 60.1° |
| H6 | C01 | C02 | H8 | 175.9° | 59.9° |
| H7 | C01 | C02 | H8 | 56.0° | 180.0° |
| H8 | C02 | C03 | H9 | 64.1° | 60.1° |
| H8 | C02 | C03 | H10 | 175.8° | 180.0° |
| H8 | C02 | C03 | H11 | 55.9° | 59.9° |
| H8 | C02 | C04 | H12 | 54.2° | 60.0° |
| H9 | C03 | H10 | H11 | 120.0° | 119.9° |
| H12 | C04 | N05 | H17 | 62.0° | 56.1° |
| H12 | C04 | N05 | H18 | 58.0° | 180.0° |
