WKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.54Å | 1.50Å | |
| C10 | C08 | sing | 1.46Å | 1.54Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C08 | C15 | sing | 1.55Å | 1.54Å | |
| C08 | C09 | sing | 1.54Å | 1.54Å | |
| C05 | N04 | sing | 1.47Å | 1.49Å | |
| C15 | C14 | sing | 1.50Å | 1.53Å | |
| N04 | C09 | sing | 1.47Å | 1.51Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| 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 | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 113.3° | 108.3° |
| C11 | C12 | C13 | 113.4° | 112.0° |
| C12 | C11 | H18 | 108.5° | 109.7° |
| C12 | C11 | H19 | 108.5° | 109.7° |
| C11 | C12 | H20 | 108.5° | 109.0° |
| C11 | C12 | H21 | 108.5° | 109.0° |
| C11 | C10 | C08 | 114.2° | 113.0° |
| C11 | C10 | H1 | 108.3° | 108.8° |
| C11 | C10 | H2 | 108.3° | 108.7° |
| C10 | C11 | H18 | 108.5° | 109.7° |
| C10 | C11 | H19 | 108.5° | 109.7° |
| C12 | C13 | C14 | 114.9° | 112.8° |
| C12 | C13 | H3 | 108.1° | 108.8° |
| C12 | C13 | H4 | 108.1° | 108.7° |
| C13 | C12 | H20 | 108.5° | 108.9° |
| C13 | C12 | H21 | 108.5° | 109.0° |
| C07 | C06 | C05 | 113.0° | 109.3° |
| C06 | C07 | C08 | 116.0° | 109.3° |
| C07 | C06 | H12 | 108.6° | 109.5° |
| C07 | C06 | H13 | 108.6° | 109.5° |
| C06 | C07 | H14 | 107.8° | 109.5° |
| C06 | C07 | H15 | 107.8° | 109.4° |
| C06 | C05 | N04 | 109.4° | 108.6° |
| C06 | C05 | H10 | 109.5° | 109.6° |
| C06 | C05 | H11 | 109.5° | 109.7° |
| C05 | C06 | H12 | 108.6° | 109.5° |
| C05 | C06 | H13 | 108.6° | 109.5° |
| C07 | C08 | C10 | 109.1° | 111.5° |
| C07 | C08 | C15 | 112.9° | 107.0° |
| C07 | C08 | C09 | 111.3° | 107.8° |
| C08 | C07 | H14 | 107.8° | 109.5° |
| C08 | C07 | H15 | 107.8° | 109.5° |
| C10 | C08 | C15 | 112.3° | 111.5° |
| C10 | C08 | C09 | 101.4° | 111.6° |
| C08 | C10 | H1 | 108.3° | 108.8° |
| C08 | C10 | H2 | 108.3° | 108.7° |
| C13 | C14 | C15 | 112.7° | 112.9° |
| C14 | C13 | H3 | 108.1° | 108.8° |
| C14 | C13 | H4 | 108.1° | 108.8° |
| C13 | C14 | H22 | 108.7° | 108.9° |
| C13 | C14 | H23 | 108.6° | 108.8° |
| C15 | C08 | C09 | 109.4° | 107.1° |
| C08 | C15 | C14 | 116.9° | 109.2° |
| C08 | C15 | H5 | 107.6° | 109.4° |
| C08 | C15 | H6 | 107.6° | 109.6° |
| C08 | C09 | N04 | 114.6° | 108.7° |
| C08 | C09 | H16 | 108.2° | 109.6° |
| C08 | C09 | H17 | 108.2° | 109.6° |
| C05 | N04 | C09 | 110.5° | 118.9° |
| C05 | N04 | C02 | 125.2° | 120.5° |
| N04 | C05 | H10 | 109.5° | 109.6° |
| N04 | C05 | H11 | 109.5° | 109.6° |
| C14 | C15 | H5 | 107.6° | 109.5° |
| C14 | C15 | H6 | 107.6° | 109.6° |
| C15 | C14 | H22 | 108.6° | 108.8° |
| C15 | C14 | H23 | 108.7° | 108.8° |
| C09 | N04 | C02 | 124.3° | 120.5° |
| N04 | C09 | H16 | 108.2° | 109.6° |
| N04 | C09 | H17 | 108.2° | 109.7° |
| N04 | C02 | C01 | 121.4° | 120.0° |
| N04 | C02 | O03 | 118.8° | 120.0° |
| C01 | C02 | O03 | 119.8° | 120.0° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 108.7° |
| H3 | C13 | H4 | 109.5° | 108.8° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.6° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.6° |
| H16 | C09 | H17 | 109.5° | 109.6° |
| H18 | C11 | H19 | 109.5° | 109.7° |
| H20 | C12 | H21 | 109.5° | 108.9° |
| H22 | C14 | H23 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H18 | 120.6° | 119.8° |
| C12 | C11 | C10 | H19 | 120.6° | 119.7° |
| C11 | C12 | C13 | H20 | 120.6° | 120.6° |
| C11 | C12 | C13 | H21 | 120.6° | 120.6° |
| C12 | C11 | C10 | C08 | 94.3° | 81.2° |
| C11 | C12 | C13 | C14 | 53.4° | 41.4° |
| C12 | C11 | C10 | H1 | 26.4° | 157.8° |
| C12 | C11 | C10 | H2 | 145.0° | 39.6° |
| C11 | C12 | C13 | H3 | 67.4° | 79.5° |
| C11 | C12 | C13 | H4 | 174.2° | 162.2° |
| C12 | C11 | H18 | H19 | 118.3° | 120.5° |
| C11 | C12 | H20 | H21 | 118.2° | 118.8° |
| C10 | C11 | C12 | C13 | 70.8° | 94.5° |
| C11 | C10 | C08 | C07 | 77.7° | 58.1° |
| C11 | C10 | C08 | H1 | 120.7° | 120.9° |
| C11 | C10 | C08 | H2 | 120.7° | 120.8° |
| C11 | C10 | C08 | C15 | 48.2° | 61.5° |
| C11 | C10 | C08 | C09 | 164.8° | 178.7° |
| C11 | C10 | H1 | H2 | 117.9° | 118.2° |
| C10 | C11 | H18 | H19 | 118.3° | 120.6° |
| C10 | C11 | C12 | H20 | 168.6° | 26.1° |
| C10 | C11 | C12 | H21 | 49.8° | 144.8° |
| C12 | C13 | C14 | H3 | 120.8° | 120.8° |
| C12 | C13 | C14 | H4 | 120.8° | 120.8° |
| C12 | C13 | C14 | C15 | 74.4° | 42.0° |
| C12 | C13 | H3 | H4 | 117.5° | 118.3° |
| C13 | C12 | C11 | H18 | 168.6° | 25.2° |
| C13 | C12 | C11 | H19 | 49.7° | 145.8° |
| C13 | C12 | H20 | H21 | 118.2° | 118.8° |
| C12 | C13 | C14 | H22 | 165.1° | 79.0° |
| C12 | C13 | C14 | H23 | 46.1° | 162.8° |
| C07 | C06 | C05 | H12 | 120.5° | 120.0° |
| C07 | C06 | C05 | H13 | 120.5° | 120.0° |
| C06 | C07 | C08 | H14 | 120.9° | 119.9° |
| C06 | C07 | C08 | H15 | 120.9° | 119.9° |
| C06 | C07 | C08 | C10 | 69.1° | 59.8° |
| C06 | C07 | C08 | C15 | 165.4° | 178.0° |
| C06 | C07 | C08 | C09 | 41.9° | 63.1° |
| C07 | C06 | C05 | N04 | 56.5° | 54.2° |
| C07 | C06 | C05 | H10 | 176.4° | 174.0° |
| C07 | C06 | C05 | H11 | 63.5° | 65.6° |
| C07 | C06 | H12 | H13 | 118.4° | 120.1° |
| C06 | C07 | H14 | H15 | 117.0° | 120.0° |
| C05 | C06 | C07 | C08 | 48.9° | 62.6° |
| C06 | C05 | N04 | H10 | 120.0° | 119.7° |
| C06 | C05 | N04 | H11 | 120.0° | 119.9° |
| C06 | C05 | N04 | C09 | 59.0° | 53.0° |
| C06 | C05 | N04 | C02 | 120.1° | 127.0° |
| C06 | C05 | H10 | H11 | 120.1° | 120.5° |
| C05 | C06 | H12 | H13 | 118.4° | 120.0° |
| C05 | C06 | C07 | H14 | 72.1° | 57.4° |
| C05 | C06 | C07 | H15 | 169.9° | 177.5° |
| C07 | C08 | C10 | C15 | 125.9° | 119.6° |
| C07 | C08 | C10 | C09 | 117.5° | 120.6° |
| C07 | C08 | C15 | C09 | 124.5° | 115.3° |
| C07 | C08 | C15 | C14 | 155.7° | 43.6° |
| C07 | C08 | C09 | N04 | 45.1° | 56.1° |
| C07 | C08 | C10 | H1 | 161.6° | 62.8° |
| C07 | C08 | C10 | H2 | 43.0° | 178.9° |
| C07 | C08 | C15 | H5 | 83.2° | 163.4° |
| C07 | C08 | C15 | H6 | 34.6° | 76.5° |
| C08 | C07 | C06 | H12 | 71.6° | 177.5° |
| C08 | C07 | C06 | H13 | 169.4° | 57.4° |
| C08 | C07 | H14 | H15 | 117.0° | 120.2° |
| C07 | C08 | C09 | H16 | 75.6° | 63.7° |
| C07 | C08 | C09 | H17 | 165.9° | 176.0° |
| C10 | C08 | C15 | C09 | 111.7° | 122.4° |
| C10 | C08 | C15 | C14 | 31.9° | 78.7° |
| C10 | C08 | C09 | N04 | 70.7° | 66.7° |
| C08 | C10 | H1 | H2 | 117.8° | 118.3° |
| C10 | C08 | C15 | H5 | 153.0° | 41.2° |
| C10 | C08 | C15 | H6 | 89.1° | 161.3° |
| C10 | C08 | C07 | H14 | 170.0° | 179.7° |
| C10 | C08 | C07 | H15 | 51.9° | 60.1° |
| C10 | C08 | C09 | H16 | 168.5° | 173.5° |
| C10 | C08 | C09 | H17 | 50.0° | 53.2° |
| C08 | C10 | C11 | H18 | 145.1° | 38.5° |
| C08 | C10 | C11 | H19 | 26.3° | 159.1° |
| C13 | C14 | C15 | C08 | 87.7° | 94.2° |
| C13 | C14 | C15 | H22 | 120.5° | 120.9° |
| C13 | C14 | C15 | H23 | 120.5° | 120.8° |
| C14 | C13 | H3 | H4 | 117.5° | 118.4° |
| C13 | C14 | C15 | H5 | 151.3° | 25.6° |
| C13 | C14 | C15 | H6 | 33.4° | 145.8° |
| C14 | C13 | C12 | H20 | 174.0° | 79.2° |
| C14 | C13 | C12 | H21 | 67.2° | 162.0° |
| C13 | C14 | H22 | H23 | 118.5° | 118.4° |
| C08 | C15 | C14 | H5 | 121.0° | 119.8° |
| C08 | C15 | C14 | H6 | 121.1° | 120.0° |
| C15 | C08 | C09 | N04 | 170.6° | 170.9° |
| C15 | C08 | C10 | H1 | 72.5° | 177.6° |
| C15 | C08 | C10 | H2 | 168.9° | 59.3° |
| C08 | C15 | H5 | H6 | 116.7° | 120.2° |
| C15 | C08 | C07 | H14 | 44.4° | 58.0° |
| C15 | C08 | C07 | H15 | 73.7° | 62.2° |
| C15 | C08 | C09 | H16 | 49.8° | 51.2° |
| C15 | C08 | C09 | H17 | 68.7° | 69.1° |
| C08 | C15 | C14 | H22 | 151.8° | 26.8° |
| C08 | C15 | C14 | H23 | 32.8° | 145.0° |
| C08 | C09 | N04 | C05 | 55.3° | 54.4° |
| C09 | C08 | C15 | C14 | 79.7° | 158.9° |
| C08 | C09 | N04 | H16 | 120.8° | 119.8° |
| C08 | C09 | N04 | H17 | 120.7° | 119.9° |
| C08 | C09 | N04 | C02 | 123.9° | 125.6° |
| C09 | C08 | C10 | H1 | 44.1° | 57.8° |
| C09 | C08 | C10 | H2 | 74.5° | 60.5° |
| C09 | C08 | C15 | H5 | 41.3° | 81.3° |
| C09 | C08 | C15 | H6 | 159.2° | 38.9° |
| C09 | C08 | C07 | H14 | 79.0° | 56.9° |
| C09 | C08 | C07 | H15 | 162.9° | 177.0° |
| C08 | C09 | H16 | H17 | 117.7° | 120.3° |
| C05 | N04 | C09 | C02 | 179.2° | 180.0° |
| C05 | N04 | C02 | C01 | 0.8° | 0.0° |
| C05 | N04 | C02 | O03 | 178.6° | 180.0° |
| N04 | C05 | H10 | H11 | 120.0° | 120.4° |
| N04 | C05 | C06 | H12 | 64.0° | 174.2° |
| N04 | C05 | C06 | H13 | 177.0° | 65.7° |
| C05 | N04 | C09 | H16 | 65.5° | 65.3° |
| C05 | N04 | C09 | H17 | 176.0° | 174.3° |
| C15 | C14 | C13 | H3 | 46.4° | 162.8° |
| C15 | C14 | C13 | H4 | 164.8° | 78.8° |
| C14 | C15 | H5 | H6 | 116.6° | 120.2° |
| C15 | C14 | H22 | H23 | 118.5° | 118.3° |
| C09 | N04 | C02 | C01 | 179.9° | 180.0° |
| C09 | N04 | C02 | O03 | 0.5° | 0.0° |
| C09 | N04 | C05 | H10 | 179.0° | 172.8° |
| C09 | N04 | C05 | H11 | 61.0° | 66.9° |
| N04 | C09 | H16 | H17 | 117.6° | 120.5° |
| N04 | C02 | C01 | O03 | 179.4° | 180.0° |
| N04 | C02 | C01 | H7 | 179.4° | 180.0° |
| N04 | C02 | C01 | H8 | 59.4° | 60.0° |
| N04 | C02 | C01 | H9 | 60.6° | 60.0° |
| C02 | N04 | C05 | H10 | 0.2° | 7.2° |
| C02 | N04 | C05 | H11 | 119.9° | 113.1° |
| C02 | N04 | C09 | H16 | 115.4° | 114.7° |
| C02 | N04 | C09 | H17 | 3.1° | 5.7° |
| C02 | C01 | H7 | H8 | 120.0° | 119.9° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O03 | C02 | C01 | H7 | 0.0° | 0.0° |
| O03 | C02 | C01 | H8 | 120.0° | 120.0° |
| O03 | C02 | C01 | H9 | 120.0° | 120.0° |
| H1 | C10 | C11 | H18 | 94.2° | 82.4° |
| H1 | C10 | C11 | H19 | 147.0° | 38.2° |
| H2 | C10 | C11 | H18 | 24.4° | 159.3° |
| H2 | C10 | C11 | H19 | 94.4° | 80.1° |
| H3 | C13 | C12 | H20 | 53.2° | 159.9° |
| H3 | C13 | C12 | H21 | 172.0° | 41.2° |
| H3 | C13 | C14 | H22 | 74.1° | 41.8° |
| H3 | C13 | C14 | H23 | 166.9° | 76.4° |
| H4 | C13 | C12 | H20 | 65.3° | 41.6° |
| H4 | C13 | C12 | H21 | 53.6° | 77.2° |
| H4 | C13 | C14 | H22 | 44.3° | 160.3° |
| H4 | C13 | C14 | H23 | 74.7° | 42.0° |
| H5 | C15 | C14 | H22 | 30.8° | 146.6° |
| H5 | C15 | C14 | H23 | 88.2° | 95.2° |
| H6 | C15 | C14 | H22 | 87.1° | 93.3° |
| H6 | C15 | C14 | H23 | 153.9° | 24.9° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C05 | C06 | H12 | 55.9° | 66.0° |
| H10 | C05 | C06 | H13 | 63.0° | 54.0° |
| H11 | C05 | C06 | H12 | 176.0° | 54.4° |
| H11 | C05 | C06 | H13 | 57.0° | 174.4° |
| H12 | C06 | C07 | H14 | 167.4° | 62.6° |
| H12 | C06 | C07 | H15 | 49.4° | 57.5° |
| H13 | C06 | C07 | H14 | 48.5° | 177.3° |
| H13 | C06 | C07 | H15 | 69.6° | 62.6° |
| H18 | C11 | C12 | H20 | 48.1° | 145.8° |
| H18 | C11 | C12 | H21 | 70.8° | 95.4° |
| H19 | C11 | C12 | H20 | 70.8° | 93.6° |
| H19 | C11 | C12 | H21 | 170.4° | 25.1° |
