WEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C01 | N03 | doub | 1.30Å | 1.31Å | Aromatic |
| C01 | O04 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | C05 | sing | 1.53Å | 1.44Å | |
| C02 | C06 | sing | 1.53Å | 1.49Å | |
| C02 | C07 | sing | 1.53Å | 1.62Å | |
| N03 | C08 | sing | 1.34Å | 1.35Å | Aromatic |
| O04 | C09 | sing | 1.35Å | 1.36Å | Aromatic |
| C05 | C10 | sing | 1.53Å | 1.52Å | |
| C06 | C11 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | doub | 1.34Å | 1.36Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.50Å | |
| C09 | C13 | sing | 1.51Å | 1.49Å | |
| C10 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | C14 | sing | 1.53Å | 1.60Å | |
| C12 | C15 | sing | 1.51Å | 1.46Å | |
| C15 | O16 | doub | 1.21Å | 1.27Å | |
| C15 | O17 | sing | 1.34Å | 1.28Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N03 | 129.5° | 125.6° |
| C02 | C01 | O04 | 120.6° | 125.6° |
| C01 | C02 | C05 | 113.2° | 109.5° |
| C01 | C02 | C06 | 106.0° | 109.4° |
| C01 | C02 | C07 | 105.2° | 109.5° |
| N03 | C01 | O04 | 109.5° | 108.7° |
| C01 | N03 | C08 | 108.4° | 108.7° |
| C01 | O04 | C09 | 107.3° | 107.8° |
| C05 | C02 | C06 | 114.9° | 109.5° |
| C05 | C02 | C07 | 112.0° | 109.5° |
| C02 | C05 | C10 | 115.1° | 109.5° |
| C02 | C05 | H19 | 108.1° | 109.5° |
| C02 | C05 | H18 | 108.0° | 109.5° |
| C06 | C02 | C07 | 104.7° | 109.5° |
| C02 | C06 | C11 | 114.7° | 109.5° |
| C02 | C06 | H20 | 108.1° | 109.5° |
| C02 | C06 | H21 | 108.1° | 109.5° |
| C02 | C07 | H22 | 109.5° | 109.5° |
| C02 | C07 | H24 | 109.5° | 109.4° |
| C02 | C07 | H23 | 109.4° | 109.5° |
| N03 | C08 | C09 | 107.9° | 107.7° |
| N03 | C08 | C12 | 124.1° | 126.1° |
| O04 | C09 | C08 | 106.8° | 107.0° |
| O04 | C09 | C13 | 118.9° | 126.5° |
| C05 | C10 | C14 | 110.9° | 109.5° |
| C10 | C05 | H19 | 108.1° | 109.4° |
| C10 | C05 | H18 | 108.1° | 109.5° |
| C05 | C10 | H25 | 109.1° | 109.5° |
| C05 | C10 | H26 | 109.1° | 109.5° |
| C06 | C11 | C14 | 110.4° | 109.5° |
| C11 | C06 | H20 | 108.1° | 109.5° |
| C11 | C06 | H21 | 108.2° | 109.5° |
| C06 | C11 | H28 | 109.2° | 109.5° |
| C06 | C11 | H27 | 109.3° | 109.5° |
| C09 | C08 | C12 | 128.0° | 126.1° |
| C08 | C09 | C13 | 134.3° | 126.5° |
| C08 | C12 | C15 | 119.1° | 109.4° |
| C08 | C12 | H29 | 107.0° | 109.5° |
| C08 | C12 | H30 | 107.0° | 109.5° |
| C09 | C13 | H32 | 109.5° | 109.4° |
| C09 | C13 | H31 | 109.4° | 109.5° |
| C09 | C13 | H33 | 109.5° | 109.5° |
| C10 | C14 | C11 | 107.0° | 109.5° |
| C14 | C10 | H25 | 109.1° | 109.5° |
| C14 | C10 | H26 | 109.1° | 109.5° |
| C10 | C14 | H34 | 110.1° | 109.5° |
| C10 | C14 | H35 | 110.1° | 109.5° |
| C14 | C11 | H28 | 109.2° | 109.4° |
| C14 | C11 | H27 | 109.2° | 109.5° |
| C11 | C14 | H34 | 110.1° | 109.4° |
| C11 | C14 | H35 | 110.1° | 109.5° |
| C12 | C15 | O16 | 120.6° | 120.1° |
| C12 | C15 | O17 | 116.9° | 119.9° |
| C15 | C12 | H29 | 107.0° | 109.5° |
| C15 | C12 | H30 | 107.0° | 109.5° |
| O16 | C15 | O17 | 122.4° | 120.0° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| H19 | C05 | H18 | 109.5° | 109.5° |
| H20 | C06 | H21 | 109.5° | 109.4° |
| H22 | C07 | H24 | 109.4° | 109.5° |
| H22 | C07 | H23 | 109.5° | 109.5° |
| H24 | C07 | H23 | 109.5° | 109.5° |
| H25 | C10 | H26 | 109.5° | 109.4° |
| H28 | C11 | H27 | 109.4° | 109.5° |
| H32 | C13 | H31 | 109.5° | 109.5° |
| H32 | C13 | H33 | 109.5° | 109.5° |
| H31 | C13 | H33 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N03 | O04 | 172.8° | 179.8° |
| C01 | C02 | C05 | C06 | 122.0° | 120.0° |
| C01 | C02 | C05 | C07 | 118.6° | 120.0° |
| C01 | C02 | C06 | C07 | 110.9° | 120.0° |
| C02 | C01 | N03 | C08 | 170.2° | 180.0° |
| C02 | C01 | O04 | C09 | 173.7° | 180.0° |
| C01 | C02 | C05 | C10 | 169.5° | 60.0° |
| C01 | C02 | C06 | C11 | 172.6° | 60.0° |
| C01 | C02 | C05 | H19 | 69.6° | 180.0° |
| C01 | C02 | C05 | H18 | 48.7° | 60.0° |
| C01 | C02 | C06 | H20 | 51.8° | 60.0° |
| C01 | C02 | C06 | H21 | 66.6° | 180.0° |
| C01 | C02 | C07 | H22 | 180.0° | 60.0° |
| C01 | C02 | C07 | H24 | 60.0° | 180.0° |
| C01 | C02 | C07 | H23 | 60.0° | 60.0° |
| N03 | C01 | C02 | C05 | 26.6° | 180.0° |
| N03 | C01 | C02 | C06 | 100.3° | 60.0° |
| N03 | C01 | C02 | C07 | 149.1° | 59.9° |
| N03 | C01 | O04 | C09 | 0.1° | 0.2° |
| C01 | N03 | C08 | C09 | 4.4° | 0.1° |
| C01 | N03 | C08 | C12 | 177.0° | 180.0° |
| O04 | C01 | C02 | C05 | 161.3° | 0.3° |
| O04 | C01 | C02 | C06 | 71.8° | 119.7° |
| O04 | C01 | C02 | C07 | 38.8° | 120.3° |
| O04 | C01 | N03 | C08 | 2.6° | 0.2° |
| C01 | O04 | C09 | C08 | 2.8° | 0.2° |
| C01 | O04 | C09 | C13 | 179.5° | 179.9° |
| C05 | C02 | C06 | C07 | 123.3° | 120.0° |
| C02 | C05 | C10 | H19 | 120.8° | 120.0° |
| C02 | C05 | C10 | H18 | 120.8° | 120.0° |
| C05 | C02 | C06 | C11 | 46.8° | 60.0° |
| C02 | C05 | C10 | C14 | 54.4° | 60.0° |
| C02 | C05 | H19 | H18 | 117.4° | 120.0° |
| C05 | C02 | C06 | H20 | 74.0° | 180.0° |
| C05 | C02 | C06 | H21 | 167.6° | 60.0° |
| C05 | C02 | C07 | H22 | 56.7° | 60.0° |
| C05 | C02 | C07 | H24 | 176.7° | 60.0° |
| C05 | C02 | C07 | H23 | 63.3° | 180.0° |
| C02 | C05 | C10 | H25 | 65.8° | 180.0° |
| C02 | C05 | C10 | H26 | 174.6° | 60.0° |
| C06 | C02 | C05 | C10 | 47.5° | 60.0° |
| C02 | C06 | C11 | H20 | 120.8° | 120.0° |
| C02 | C06 | C11 | H21 | 120.8° | 120.0° |
| C02 | C06 | C11 | C14 | 51.7° | 60.0° |
| C06 | C02 | C05 | H19 | 168.4° | 60.0° |
| C06 | C02 | C05 | H18 | 73.3° | 180.0° |
| C02 | C06 | H20 | H21 | 117.6° | 120.0° |
| C06 | C02 | C07 | H22 | 68.4° | 180.0° |
| C06 | C02 | C07 | H24 | 51.5° | 60.0° |
| C06 | C02 | C07 | H23 | 171.5° | 60.0° |
| C02 | C06 | C11 | H28 | 171.9° | 60.0° |
| C02 | C06 | C11 | H27 | 68.4° | 180.0° |
| C07 | C02 | C05 | C10 | 71.8° | 180.0° |
| C07 | C02 | C06 | C11 | 76.5° | 180.0° |
| C07 | C02 | C05 | H19 | 49.0° | 60.0° |
| C07 | C02 | C05 | H18 | 167.4° | 60.0° |
| C07 | C02 | C06 | H20 | 162.7° | 60.0° |
| C07 | C02 | C06 | H21 | 44.3° | 60.0° |
| C02 | C07 | H22 | H24 | 120.0° | 119.9° |
| C02 | C07 | H22 | H23 | 120.0° | 120.0° |
| C02 | C07 | H24 | H23 | 120.0° | 120.0° |
| N03 | C08 | C09 | O04 | 4.4° | 0.0° |
| N03 | C08 | C09 | C12 | 178.5° | 179.9° |
| N03 | C08 | C09 | C13 | 178.4° | 179.8° |
| N03 | C08 | C12 | C15 | 71.3° | 90.1° |
| N03 | C08 | C12 | H29 | 167.3° | 29.9° |
| N03 | C08 | C12 | H30 | 50.1° | 150.0° |
| O04 | C09 | C08 | C13 | 177.2° | 179.8° |
| O04 | C09 | C08 | C12 | 177.1° | 179.9° |
| O04 | C09 | C13 | H32 | 0.0° | 0.1° |
| O04 | C09 | C13 | H31 | 120.0° | 120.0° |
| O04 | C09 | C13 | H33 | 120.0° | 120.0° |
| C05 | C10 | C14 | H25 | 120.2° | 120.0° |
| C05 | C10 | C14 | H26 | 120.2° | 120.0° |
| C05 | C10 | C14 | C11 | 57.1° | 60.0° |
| C10 | C05 | H19 | H18 | 117.5° | 120.0° |
| C05 | C10 | H25 | H26 | 119.4° | 120.0° |
| C05 | C10 | C14 | H34 | 176.7° | 60.0° |
| C05 | C10 | C14 | H35 | 62.5° | 180.0° |
| C06 | C11 | C14 | C10 | 56.3° | 60.0° |
| C06 | C11 | C14 | H28 | 120.2° | 120.0° |
| C06 | C11 | C14 | H27 | 120.2° | 120.0° |
| C11 | C06 | H20 | H21 | 117.6° | 120.0° |
| C06 | C11 | H28 | H27 | 119.6° | 120.0° |
| C06 | C11 | C14 | H34 | 175.8° | 60.0° |
| C06 | C11 | C14 | H35 | 63.4° | 180.0° |
| C09 | C08 | C12 | C15 | 107.0° | 89.8° |
| C08 | C09 | C13 | H32 | 176.9° | 179.8° |
| C08 | C09 | C13 | H31 | 56.9° | 60.2° |
| C08 | C09 | C13 | H33 | 63.0° | 59.8° |
| C09 | C08 | C12 | H29 | 14.4° | 150.2° |
| C09 | C08 | C12 | H30 | 131.6° | 30.2° |
| C12 | C08 | C09 | C13 | 0.1° | 0.1° |
| C08 | C12 | C15 | H29 | 121.4° | 120.0° |
| C08 | C12 | C15 | H30 | 121.4° | 120.0° |
| C08 | C12 | C15 | O16 | 31.8° | 0.0° |
| C08 | C12 | C15 | O17 | 149.8° | 180.0° |
| C08 | C12 | H29 | H30 | 115.6° | 120.0° |
| C09 | C13 | H32 | H31 | 120.0° | 120.0° |
| C09 | C13 | H32 | H33 | 120.0° | 120.0° |
| C09 | C13 | H31 | H33 | 120.0° | 120.0° |
| C10 | C14 | C11 | H34 | 119.6° | 120.0° |
| C10 | C14 | C11 | H35 | 119.6° | 120.0° |
| C14 | C10 | C05 | H19 | 175.2° | 60.0° |
| C14 | C10 | C05 | H18 | 66.4° | 180.0° |
| C14 | C10 | H25 | H26 | 119.4° | 120.0° |
| C10 | C14 | C11 | H28 | 176.4° | 60.0° |
| C10 | C14 | C11 | H27 | 63.9° | 180.0° |
| C10 | C14 | H34 | H35 | 121.2° | 120.0° |
| C14 | C11 | C06 | H20 | 69.0° | 180.0° |
| C14 | C11 | C06 | H21 | 172.5° | 60.0° |
| C11 | C14 | C10 | H25 | 63.1° | 180.0° |
| C11 | C14 | C10 | H26 | 177.3° | 60.1° |
| C14 | C11 | H28 | H27 | 119.5° | 120.0° |
| C11 | C14 | H34 | H35 | 121.2° | 120.0° |
| C12 | C15 | O16 | O17 | 178.3° | 180.0° |
| C15 | C12 | H29 | H30 | 115.7° | 120.0° |
| C12 | C15 | O17 | H1 | 178.4° | 180.0° |
| O16 | C15 | C12 | H29 | 89.6° | 120.0° |
| O16 | C15 | C12 | H30 | 153.2° | 120.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.0° |
| O17 | C15 | C12 | H29 | 88.9° | 60.0° |
| O17 | C15 | C12 | H30 | 28.4° | 60.0° |
| H19 | C05 | C10 | H25 | 55.0° | 60.0° |
| H19 | C05 | C10 | H26 | 64.6° | 180.0° |
| H18 | C05 | C10 | H25 | 173.4° | 60.0° |
| H18 | C05 | C10 | H26 | 53.8° | 60.0° |
| H20 | C06 | C11 | H28 | 51.1° | 60.0° |
| H20 | C06 | C11 | H27 | 170.8° | 60.0° |
| H21 | C06 | C11 | H28 | 67.4° | 180.0° |
| H21 | C06 | C11 | H27 | 52.3° | 60.0° |
| H22 | C07 | H24 | H23 | 120.0° | 120.0° |
| H25 | C10 | C14 | H34 | 56.5° | 60.0° |
| H25 | C10 | C14 | H35 | 177.2° | 60.0° |
| H26 | C10 | C14 | H34 | 63.1° | 180.0° |
| H26 | C10 | C14 | H35 | 57.7° | 60.0° |
| H28 | C11 | C14 | H34 | 64.0° | NaN° |
| H28 | C11 | C14 | H35 | 56.8° | 60.0° |
| H27 | C11 | C14 | H34 | 55.7° | 60.0° |
| H27 | C11 | C14 | H35 | 176.5° | 60.0° |
| H32 | C13 | H31 | H33 | 120.0° | 120.1° |
