WGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.36Å | |
| C02 | N03 | doub | 1.30Å | 1.33Å | |
| N01 | C04 | sing | 1.35Å | 1.36Å | |
| N03 | N05 | sing | 1.40Å | 1.37Å | |
| C04 | N05 | sing | 1.35Å | 1.38Å | |
| C02 | C06 | sing | 1.48Å | 1.48Å | |
| C04 | S07 | doub | 1.71Å | 1.67Å | |
| C06 | C08 | doub | 1.40Å | 1.35Å | Aromatic |
| N01 | C09 | sing | 1.46Å | 1.47Å | |
| C09 | C10 | sing | 1.51Å | 1.47Å | |
| C10 | C11 | doub | 1.31Å | 1.37Å | |
| C08 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | CL13 | sing | 1.73Å | 1.72Å | |
| C06 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| N05 | H17 | sing | 0.97Å | 1.00Å | |
| C08 | H18 | sing | 1.08Å | 1.08Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 109.0° | 108.5° |
| C02 | N01 | C04 | 108.9° | 108.3° |
| N01 | C02 | C06 | 127.0° | 125.7° |
| C02 | N01 | C09 | 128.6° | 125.9° |
| C02 | N03 | N05 | 107.5° | 108.0° |
| N03 | C02 | C06 | 123.6° | 125.7° |
| N01 | C04 | N05 | 105.8° | 107.6° |
| N01 | C04 | S07 | 127.6° | 126.2° |
| C04 | N01 | C09 | 122.4° | 125.9° |
| N03 | N05 | C04 | 108.7° | 107.6° |
| N03 | N05 | H17 | 125.6° | 126.2° |
| N05 | C04 | S07 | 126.6° | 126.2° |
| C04 | N05 | H17 | 125.6° | 126.3° |
| C02 | C06 | C08 | 121.9° | 120.1° |
| C02 | C06 | C14 | 120.3° | 120.2° |
| C06 | C08 | C12 | 122.9° | 119.8° |
| C08 | C06 | C14 | 117.7° | 119.7° |
| C06 | C08 | H18 | 118.5° | 120.1° |
| N01 | C09 | C10 | 117.0° | 109.5° |
| N01 | C09 | H20 | 107.5° | 109.4° |
| N01 | C09 | H19 | 107.5° | 109.5° |
| C09 | C10 | C11 | 127.3° | 120.0° |
| C09 | C10 | H21 | 116.3° | 120.0° |
| C10 | C09 | H20 | 107.6° | 109.5° |
| C10 | C09 | H19 | 107.6° | 109.5° |
| C11 | C10 | H21 | 116.4° | 120.0° |
| C10 | C11 | H23 | 120.0° | 120.0° |
| C10 | C11 | H22 | 120.0° | 120.0° |
| C08 | C12 | CL13 | 121.5° | 120.0° |
| C08 | C12 | C16 | 118.5° | 120.1° |
| C12 | C08 | H18 | 118.6° | 120.1° |
| CL13 | C12 | C16 | 119.9° | 119.9° |
| C06 | C14 | C15 | 119.8° | 119.9° |
| C06 | C14 | H24 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.2° |
| C14 | C15 | H25 | 119.5° | 120.0° |
| C15 | C14 | H24 | 120.1° | 120.1° |
| C12 | C16 | C15 | 120.0° | 120.2° |
| C12 | C16 | H26 | 120.0° | 119.9° |
| C16 | C15 | H25 | 119.6° | 119.9° |
| C15 | C16 | H26 | 120.0° | 119.9° |
| H23 | C11 | H22 | 120.0° | 120.0° |
| H20 | C09 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C06 | 172.9° | 179.7° |
| C02 | N01 | C04 | C09 | 176.0° | 179.9° |
| N01 | C02 | N03 | N05 | 3.7° | 0.3° |
| C02 | N01 | C04 | N05 | 0.4° | 0.2° |
| C02 | N01 | C04 | S07 | 179.8° | 179.9° |
| N01 | C02 | C06 | C08 | 144.2° | 158.8° |
| C02 | N01 | C09 | C10 | 96.6° | 94.8° |
| N01 | C02 | C06 | C14 | 32.0° | 21.5° |
| C02 | N01 | C09 | H20 | 24.5° | 25.2° |
| C02 | N01 | C09 | H19 | 142.3° | 145.1° |
| N03 | C02 | N01 | C04 | 2.6° | 0.0° |
| C02 | N03 | N05 | C04 | 3.5° | 0.4° |
| N03 | C02 | C06 | C08 | 27.3° | 21.5° |
| N03 | C02 | N01 | C09 | 173.1° | 180.0° |
| N03 | C02 | C06 | C14 | 156.4° | 158.2° |
| C02 | N03 | N05 | H17 | 176.5° | 180.0° |
| N01 | C04 | N05 | N03 | 1.8° | 0.4° |
| N01 | C04 | N05 | S07 | 179.4° | 179.6° |
| C04 | N01 | C02 | C06 | 175.2° | 179.8° |
| C04 | N01 | C09 | C10 | 88.2° | 85.3° |
| N01 | C04 | N05 | H17 | 178.1° | 179.9° |
| C04 | N01 | C09 | H20 | 150.7° | 154.8° |
| C04 | N01 | C09 | H19 | 32.9° | 34.8° |
| N03 | N05 | C04 | H17 | 180.0° | 179.6° |
| N05 | N03 | C02 | C06 | 176.6° | 180.0° |
| N03 | N05 | C04 | S07 | 177.6° | 180.0° |
| N05 | C04 | N01 | C09 | 175.6° | 179.7° |
| C02 | C06 | C08 | C14 | 176.3° | 179.7° |
| C06 | C02 | N01 | C09 | 0.5° | 0.3° |
| C02 | C06 | C08 | C12 | 178.1° | 180.0° |
| C02 | C06 | C14 | C15 | 177.8° | 179.9° |
| C02 | C06 | C08 | H18 | 1.9° | 0.1° |
| C02 | C06 | C14 | H24 | 2.2° | 0.0° |
| S07 | C04 | N01 | C09 | 3.8° | 0.1° |
| S07 | C04 | N05 | H17 | 2.4° | 0.4° |
| C06 | C08 | C12 | H18 | 180.0° | 180.0° |
| C06 | C08 | C12 | CL13 | 179.4° | 180.0° |
| C08 | C06 | C14 | C15 | 1.4° | 0.3° |
| C06 | C08 | C12 | C16 | 3.4° | 0.0° |
| C08 | C06 | C14 | H24 | 178.6° | 179.7° |
| N01 | C09 | C10 | H20 | 121.1° | 120.0° |
| N01 | C09 | C10 | H19 | 121.1° | 120.0° |
| N01 | C09 | C10 | C11 | 5.2° | 125.0° |
| N01 | C09 | C10 | H21 | 174.9° | 55.0° |
| N01 | C09 | H20 | H19 | 116.6° | 120.0° |
| C09 | C10 | C11 | H21 | 180.0° | 180.0° |
| C09 | C10 | C11 | H23 | 180.0° | 179.9° |
| C09 | C10 | C11 | H22 | 0.0° | 0.0° |
| C10 | C09 | H20 | H19 | 116.6° | 120.0° |
| C10 | C11 | H23 | H22 | 180.0° | 179.9° |
| C11 | C10 | C09 | H20 | 115.9° | 115.0° |
| C11 | C10 | C09 | H19 | 126.3° | 5.0° |
| C08 | C12 | CL13 | C16 | 177.2° | 180.0° |
| C12 | C08 | C06 | C14 | 1.8° | 0.3° |
| C08 | C12 | C16 | C15 | 4.5° | 0.3° |
| C08 | C12 | C16 | H26 | 175.5° | 179.8° |
| CL13 | C12 | C16 | C15 | 178.1° | 179.7° |
| CL13 | C12 | C16 | H26 | 1.8° | 0.2° |
| CL13 | C12 | C08 | H18 | 0.6° | 0.0° |
| C06 | C14 | C15 | H24 | 180.0° | 180.0° |
| C06 | C14 | C15 | C16 | 2.7° | 0.0° |
| C06 | C14 | C15 | H25 | 177.3° | 179.7° |
| C14 | C06 | C08 | H18 | 178.2° | 179.7° |
| C14 | C15 | C16 | C12 | 4.3° | 0.3° |
| C14 | C15 | C16 | H25 | 180.0° | 179.7° |
| C14 | C15 | C16 | H26 | 175.7° | 179.7° |
| C12 | C16 | C15 | H26 | 180.0° | 179.9° |
| C12 | C16 | C15 | H25 | 175.7° | 180.0° |
| C16 | C12 | C08 | H18 | 176.6° | 180.0° |
| C16 | C15 | C14 | H24 | 177.3° | 180.0° |
| H21 | C10 | C11 | H23 | 0.0° | 0.1° |
| H21 | C10 | C11 | H22 | 180.0° | 180.0° |
| H21 | C10 | C09 | H20 | 64.1° | 65.0° |
| H21 | C10 | C09 | H19 | 53.8° | 175.0° |
| H25 | C15 | C16 | H26 | 4.3° | 0.1° |
| H25 | C15 | C14 | H24 | 2.8° | 0.3° |
