WM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N04 | C02 | sing | 1.47Å | 1.45Å | |
| N04 | C05 | sing | 1.35Å | 1.45Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | O07 | sing | 1.43Å | 1.39Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| O07 | C08 | sing | 1.36Å | 1.39Å | |
| C05 | O17 | doub | 1.21Å | 1.18Å | |
| C08 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.78Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.9° | 109.4° |
| C01 | C02 | N04 | 108.2° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.4° | 109.5° |
| C01 | C02 | H7 | 108.6° | 109.4° |
| C03 | C02 | N04 | 109.8° | 109.5° |
| C03 | C02 | H7 | 108.6° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.4° | 109.4° |
| C02 | C03 | H10 | 109.4° | 109.5° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C11 | C10 | C12 | 119.8° | 120.0° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.4° |
| C02 | N04 | C05 | 119.7° | 120.0° |
| N04 | C02 | H7 | 109.7° | 109.5° |
| C02 | N04 | H11 | 120.2° | 120.0° |
| N04 | C05 | C06 | 119.9° | 120.0° |
| N04 | C05 | O17 | 120.1° | 120.0° |
| C05 | N04 | H11 | 120.1° | 120.1° |
| C10 | C09 | C08 | 119.7° | 120.0° |
| C09 | C10 | C12 | 120.1° | 120.0° |
| C10 | C09 | H14 | 120.2° | 120.0° |
| C09 | C08 | O07 | 120.3° | 120.1° |
| C09 | C08 | C16 | 120.2° | 119.9° |
| C08 | C09 | H14 | 120.1° | 120.0° |
| C10 | C12 | CL1 | 120.0° | 119.9° |
| C10 | C12 | C14 | 120.1° | 120.1° |
| O07 | C06 | C05 | 107.3° | 109.4° |
| C06 | O07 | C08 | 114.8° | 117.0° |
| O07 | C06 | H12 | 110.0° | 109.5° |
| O07 | C06 | H13 | 110.0° | 109.4° |
| C06 | C05 | O17 | 120.1° | 120.0° |
| C05 | C06 | H12 | 110.0° | 109.5° |
| C05 | C06 | H13 | 110.0° | 109.5° |
| O07 | C08 | C16 | 119.5° | 120.0° |
| C08 | C16 | C14 | 120.0° | 119.9° |
| C08 | C16 | H18 | 120.0° | 120.0° |
| CL1 | C12 | C14 | 119.9° | 119.9° |
| C12 | C14 | C16 | 119.9° | 120.1° |
| C12 | C14 | C15 | 120.1° | 120.0° |
| C16 | C14 | C15 | 120.0° | 120.0° |
| C14 | C16 | H18 | 120.0° | 120.0° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 120.2° | 120.0° |
| C01 | C02 | C03 | H7 | 119.9° | 120.0° |
| C01 | C02 | N04 | H7 | 118.3° | 120.0° |
| C01 | C02 | N04 | C05 | 116.2° | 85.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 180.0° | 60.0° |
| C01 | C02 | C03 | H9 | 60.0° | 180.0° |
| C01 | C02 | C03 | H10 | 60.0° | 60.0° |
| C01 | C02 | N04 | H11 | 63.8° | 95.0° |
| C03 | C02 | N04 | H7 | 119.3° | 120.0° |
| C03 | C02 | N04 | C05 | 121.4° | 155.1° |
| C03 | C02 | C01 | H4 | 180.0° | 60.0° |
| C03 | C02 | C01 | H5 | 60.0° | 60.0° |
| C03 | C02 | C01 | H6 | 60.0° | 180.0° |
| C02 | C03 | H8 | H9 | 120.0° | 119.9° |
| C02 | C03 | H8 | H10 | 120.0° | 120.1° |
| C02 | C03 | H9 | H10 | 119.9° | 120.0° |
| C03 | C02 | N04 | H11 | 58.6° | 24.9° |
| C11 | C10 | C09 | C12 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 180.0° | 179.7° |
| C11 | C10 | C12 | CL1 | 0.0° | 0.2° |
| C11 | C10 | C12 | C14 | 179.9° | 179.7° |
| C11 | C10 | C09 | H14 | 0.0° | 0.3° |
| C10 | C11 | H15 | H16 | 120.0° | 120.1° |
| C10 | C11 | H15 | H17 | 120.0° | 119.9° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C02 | N04 | C05 | H11 | 180.0° | 180.0° |
| C02 | N04 | C05 | C06 | 179.5° | 180.0° |
| C02 | N04 | C05 | O17 | 0.2° | 0.0° |
| N04 | C02 | C01 | H4 | 58.9° | 60.0° |
| N04 | C02 | C01 | H5 | 61.1° | 180.0° |
| N04 | C02 | C01 | H6 | 178.9° | 60.0° |
| N04 | C02 | C03 | H8 | 59.8° | 60.0° |
| N04 | C02 | C03 | H9 | 179.8° | 60.0° |
| N04 | C02 | C03 | H10 | 60.2° | 180.0° |
| N04 | C05 | C06 | O07 | 106.6° | 180.0° |
| N04 | C05 | C06 | O17 | 179.7° | 179.9° |
| C05 | N04 | C02 | H7 | 2.1° | 35.0° |
| N04 | C05 | C06 | H12 | 13.0° | 60.0° |
| N04 | C05 | C06 | H13 | 133.7° | 60.1° |
| C10 | C09 | C08 | H14 | 180.0° | 180.0° |
| C10 | C09 | C08 | O07 | 179.8° | 180.0° |
| C10 | C09 | C08 | C16 | 0.1° | 0.1° |
| C09 | C10 | C12 | CL1 | 180.0° | 179.9° |
| C09 | C10 | C12 | C14 | 0.1° | 0.0° |
| C09 | C10 | C11 | H15 | 90.0° | 90.3° |
| C09 | C10 | C11 | H16 | 150.0° | 29.7° |
| C09 | C10 | C11 | H17 | 30.0° | 149.7° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C09 | C08 | O07 | C06 | 85.5° | 0.1° |
| C09 | C08 | O07 | C16 | 179.6° | 179.9° |
| C09 | C08 | C16 | C14 | 0.2° | 0.1° |
| C09 | C08 | C16 | H18 | 179.8° | 179.9° |
| C10 | C12 | CL1 | C14 | 180.0° | 179.9° |
| C10 | C12 | C14 | C16 | 0.0° | 0.0° |
| C10 | C12 | C14 | C15 | 179.9° | 180.0° |
| C12 | C10 | C09 | H14 | 180.0° | 180.0° |
| C12 | C10 | C11 | H15 | 90.0° | 90.0° |
| C12 | C10 | C11 | H16 | 30.0° | 150.0° |
| C12 | C10 | C11 | H17 | 150.0° | 30.0° |
| O07 | C06 | C05 | H12 | 119.6° | 120.0° |
| O07 | C06 | C05 | H13 | 119.7° | 119.9° |
| O07 | C06 | C05 | O17 | 73.1° | 0.0° |
| C06 | O07 | C08 | C16 | 94.8° | 180.0° |
| O07 | C06 | H12 | H13 | 121.0° | 120.0° |
| C05 | C06 | O07 | C08 | 154.7° | 180.0° |
| C06 | C05 | N04 | H11 | 0.5° | 0.0° |
| C05 | C06 | H12 | H13 | 121.0° | 120.1° |
| O07 | C08 | C16 | C14 | 179.8° | 180.0° |
| C08 | O07 | C06 | H12 | 85.7° | 60.0° |
| C08 | O07 | C06 | H13 | 35.0° | 60.0° |
| O07 | C08 | C09 | H14 | 0.3° | 0.1° |
| O07 | C08 | C16 | H18 | 0.2° | 0.0° |
| O17 | C05 | N04 | H11 | 179.8° | 179.9° |
| O17 | C05 | C06 | H12 | 167.2° | 119.9° |
| O17 | C05 | C06 | H13 | 46.6° | 120.0° |
| C08 | C16 | C14 | C12 | 0.1° | 0.1° |
| C08 | C16 | C14 | H18 | 180.0° | 180.0° |
| C08 | C16 | C14 | C15 | 180.0° | 180.0° |
| C16 | C08 | C09 | H14 | 179.9° | 180.0° |
| CL1 | C12 | C14 | C16 | 180.0° | 179.9° |
| CL1 | C12 | C14 | C15 | 0.0° | 0.0° |
| C12 | C14 | C16 | C15 | 180.0° | 180.0° |
| C12 | C14 | C15 | H1 | 90.0° | 90.0° |
| C12 | C14 | C15 | H2 | 150.0° | 150.0° |
| C12 | C14 | C15 | H3 | 30.0° | 30.1° |
| C12 | C14 | C16 | H18 | 179.9° | 180.0° |
| C16 | C14 | C15 | H1 | 90.0° | 90.0° |
| C16 | C14 | C15 | H2 | 30.0° | 30.0° |
| C16 | C14 | C15 | H3 | 150.0° | 150.0° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 119.9° |
| C15 | C14 | C16 | H18 | 0.0° | 0.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 60.1° | 180.0° |
| H5 | C01 | C02 | H7 | 179.9° | 60.0° |
| H6 | C01 | C02 | H7 | 59.9° | 60.0° |
| H7 | C02 | C03 | H8 | 60.1° | 180.0° |
| H7 | C02 | C03 | H9 | 59.9° | 60.0° |
| H7 | C02 | C03 | H10 | 179.9° | 59.9° |
| H7 | C02 | N04 | H11 | 177.9° | 145.0° |
| H8 | C03 | H9 | H10 | 120.0° | 120.1° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
