WE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | O01 | sing | 1.36Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.54Å | |
| C13 | O02 | sing | 1.36Å | 1.41Å | |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| N01 | C11 | sing | 1.35Å | 1.47Å | |
| N01 | C10 | sing | 1.47Å | 1.47Å | |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C04 | sing | 1.51Å | 1.56Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C11 | O07 | doub | 1.22Å | 1.19Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| O03 | N02 | sing | 1.22Å | 1.41Å | |
| C10 | C09 | sing | 1.54Å | 1.43Å | |
| C10 | C07 | sing | 1.52Å | 1.42Å | |
| C09 | O05 | sing | 1.47Å | 1.32Å | |
| C01 | N02 | sing | 1.48Å | 1.46Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| N02 | O04 | doub | 1.22Å | 1.41Å | |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| O05 | C07 | sing | 1.36Å | 1.32Å | |
| C07 | O06 | doub | 1.21Å | 1.41Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| O02 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.1° | 120.3° |
| C16 | C15 | C14 | 119.9° | 120.3° |
| C16 | C15 | H2 | 120.1° | 119.8° |
| C15 | C16 | H3 | 120.0° | 119.8° |
| C16 | C17 | C12 | 120.1° | 120.0° |
| C17 | C16 | H3 | 120.0° | 119.9° |
| C16 | C17 | H4 | 120.0° | 120.0° |
| C15 | C14 | O01 | 119.5° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H2 | 120.1° | 119.9° |
| C17 | C12 | C13 | 119.9° | 119.7° |
| C17 | C12 | C11 | 119.2° | 120.2° |
| C12 | C17 | H4 | 119.9° | 120.0° |
| O01 | C14 | C13 | 120.3° | 120.0° |
| C14 | O01 | H13 | 109.5° | 114.0° |
| C14 | C13 | C12 | 119.8° | 119.6° |
| C14 | C13 | O02 | 120.1° | 120.2° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C12 | C13 | O02 | 120.0° | 120.2° |
| C12 | C11 | N01 | 120.3° | 120.0° |
| C12 | C11 | O07 | 119.3° | 120.1° |
| C13 | O02 | H14 | 109.5° | 114.0° |
| C02 | C03 | C04 | 120.3° | 120.0° |
| C03 | C02 | C01 | 120.7° | 120.0° |
| C03 | C02 | H5 | 119.7° | 120.0° |
| C02 | C03 | H6 | 119.9° | 120.0° |
| C03 | C04 | C08 | 118.4° | 120.0° |
| C03 | C04 | C05 | 118.7° | 120.0° |
| C04 | C03 | H6 | 119.8° | 120.0° |
| C11 | N01 | C10 | 119.9° | 120.0° |
| N01 | C11 | O07 | 120.3° | 120.0° |
| C11 | N01 | H12 | 120.0° | 120.0° |
| N01 | C10 | C09 | 118.2° | 114.0° |
| N01 | C10 | C07 | 118.1° | 114.0° |
| N01 | C10 | H1 | 110.8° | 113.2° |
| C10 | N01 | H12 | 120.1° | 120.0° |
| C02 | C01 | N02 | 119.8° | 120.0° |
| C02 | C01 | C06 | 119.5° | 120.0° |
| C01 | C02 | H5 | 119.7° | 120.0° |
| C04 | C08 | C09 | 114.1° | 109.5° |
| C08 | C04 | C05 | 122.9° | 120.0° |
| C04 | C08 | H9 | 108.3° | 109.5° |
| C04 | C08 | H10 | 108.3° | 109.5° |
| C08 | C09 | C10 | 115.3° | 114.1° |
| C08 | C09 | O05 | 113.8° | 114.0° |
| C09 | C08 | H9 | 108.3° | 109.5° |
| C09 | C08 | H10 | 108.3° | 109.4° |
| C08 | C09 | H11 | 110.1° | 113.1° |
| C04 | C05 | C06 | 121.0° | 120.0° |
| C04 | C05 | H7 | 119.5° | 120.0° |
| O03 | N02 | C01 | 119.7° | 120.0° |
| O03 | N02 | O04 | 120.0° | 120.0° |
| C09 | C10 | C07 | 84.6° | 84.6° |
| C10 | C09 | O05 | 90.9° | 84.4° |
| C09 | C10 | H1 | 111.4° | 114.1° |
| C10 | C09 | H11 | 111.9° | 114.1° |
| C10 | C07 | O05 | 91.5° | 89.0° |
| C10 | C07 | O06 | 134.0° | 135.5° |
| C07 | C10 | H1 | 111.6° | 114.0° |
| C09 | O05 | C07 | 93.0° | 93.5° |
| O05 | C09 | H11 | 113.8° | 114.2° |
| N02 | C01 | C06 | 120.7° | 120.0° |
| C01 | N02 | O04 | 120.4° | 120.0° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C01 | C06 | H8 | 120.1° | 120.0° |
| C06 | C05 | H7 | 119.5° | 120.0° |
| C05 | C06 | H8 | 120.1° | 120.0° |
| O05 | C07 | O06 | 134.4° | 135.5° |
| H9 | C08 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H3 | 180.0° | 179.7° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | O01 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C12 | H4 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.9° | 0.5° |
| C16 | C17 | C12 | C11 | 179.1° | 179.7° |
| C17 | C16 | C15 | H2 | 179.5° | 179.8° |
| C15 | C14 | O01 | C13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C15 | C14 | C13 | O02 | 179.8° | 180.0° |
| C14 | C15 | C16 | H3 | 179.5° | 180.0° |
| C15 | C14 | O01 | H13 | 180.0° | 90.1° |
| C17 | C12 | C13 | C14 | 1.3° | 0.2° |
| C17 | C12 | C13 | C11 | 178.2° | 179.8° |
| C17 | C12 | C13 | O02 | 179.7° | 179.8° |
| C17 | C12 | C11 | N01 | 55.4° | 0.2° |
| C17 | C12 | C11 | O07 | 123.2° | 179.7° |
| C12 | C17 | C16 | H3 | 180.0° | 179.7° |
| O01 | C14 | C13 | C12 | 179.1° | 180.0° |
| O01 | C14 | C13 | O02 | 0.2° | 0.0° |
| O01 | C14 | C15 | H2 | 0.0° | 0.1° |
| C14 | C13 | C12 | O02 | 179.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | O01 | H13 | 0.0° | 89.9° |
| C14 | C13 | O02 | H14 | 162.9° | 90.0° |
| C13 | C12 | C11 | N01 | 126.4° | 180.0° |
| C13 | C12 | C11 | O07 | 54.9° | 0.1° |
| C13 | C12 | C17 | H4 | 179.1° | 180.0° |
| C12 | C13 | O02 | H14 | 18.2° | 90.0° |
| C11 | C12 | C13 | O02 | 1.6° | 0.0° |
| C12 | C11 | N01 | O07 | 178.7° | 179.9° |
| C12 | C11 | N01 | C10 | 179.1° | 180.0° |
| C11 | C12 | C17 | H4 | 0.9° | 0.2° |
| C12 | C11 | N01 | H12 | 0.9° | 0.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | C08 | 179.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.7° | 0.1° |
| C03 | C02 | C01 | N02 | 179.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.3° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C03 | C04 | C08 | C05 | 178.5° | 179.9° |
| C03 | C04 | C08 | C09 | 167.3° | 90.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.3° |
| C04 | C03 | C02 | H5 | 179.9° | 180.0° |
| C03 | C04 | C05 | H7 | 179.2° | 180.0° |
| C03 | C04 | C08 | H9 | 72.0° | 150.0° |
| C03 | C04 | C08 | H10 | 46.6° | 30.0° |
| C11 | N01 | C10 | H12 | 180.0° | 180.0° |
| C11 | N01 | C10 | C09 | 154.8° | 155.0° |
| C11 | N01 | C10 | C07 | 55.3° | 110.1° |
| C11 | N01 | C10 | H1 | 75.0° | 22.4° |
| N01 | C10 | C09 | C08 | 2.4° | 20.1° |
| C10 | N01 | C11 | O07 | 0.4° | 0.0° |
| N01 | C10 | C09 | C07 | 119.0° | 113.9° |
| N01 | C10 | C09 | H1 | 129.9° | 132.2° |
| N01 | C10 | C07 | H1 | 130.0° | 132.1° |
| N01 | C10 | C09 | O05 | 119.4° | 93.8° |
| N01 | C10 | C07 | O05 | 119.6° | 92.2° |
| N01 | C10 | C07 | O06 | 61.2° | 87.8° |
| N01 | C10 | C09 | H11 | 124.5° | 152.2° |
| C02 | C01 | N02 | O03 | 27.9° | 0.2° |
| C02 | C01 | N02 | C06 | 179.6° | 179.8° |
| C02 | C01 | N02 | O04 | 152.5° | 179.8° |
| C02 | C01 | C06 | C05 | 0.1° | 0.5° |
| C01 | C02 | C03 | H6 | 179.9° | 180.0° |
| C02 | C01 | C06 | H8 | 179.9° | 179.8° |
| C04 | C08 | C09 | H9 | 120.7° | 120.0° |
| C04 | C08 | C09 | H10 | 120.7° | 120.1° |
| C04 | C08 | C09 | C10 | 159.0° | 175.0° |
| C04 | C08 | C09 | O05 | 55.9° | 90.3° |
| C08 | C04 | C05 | C06 | 179.3° | 179.7° |
| C08 | C04 | C03 | H6 | 0.8° | 0.0° |
| C08 | C04 | C05 | H7 | 0.6° | 0.0° |
| C04 | C08 | H9 | H10 | 117.9° | 120.1° |
| C04 | C08 | C09 | H11 | 73.2° | 42.4° |
| C09 | C08 | C04 | C05 | 11.2° | 90.0° |
| C08 | C09 | C10 | O05 | 117.0° | 113.9° |
| C08 | C09 | C10 | H11 | 126.8° | 132.1° |
| C08 | C09 | C10 | C07 | 116.6° | 134.0° |
| C08 | C09 | O05 | H11 | 127.3° | 132.2° |
| C08 | C09 | O05 | C07 | 117.9° | 136.5° |
| C08 | C09 | C10 | H1 | 132.3° | 112.1° |
| C09 | C08 | H9 | H10 | 117.9° | 119.9° |
| O07 | C11 | N01 | H12 | 179.6° | 179.9° |
| C04 | C05 | C06 | C01 | 0.5° | 0.6° |
| C04 | C05 | C06 | H7 | 180.0° | 179.7° |
| C05 | C04 | C03 | H6 | 179.3° | 179.9° |
| C04 | C05 | C06 | H8 | 179.5° | 179.7° |
| C05 | C04 | C08 | H9 | 109.5° | 30.0° |
| C05 | C04 | C08 | H10 | 131.9° | 150.0° |
| O03 | N02 | C01 | O04 | 179.6° | 179.9° |
| O03 | N02 | C01 | C06 | 151.7° | 180.0° |
| C09 | C10 | C07 | H1 | 110.8° | 114.0° |
| C10 | C09 | O05 | H11 | 114.5° | 113.9° |
| C09 | C10 | C07 | O05 | 0.4° | 21.7° |
| C09 | C10 | C07 | O06 | 179.6° | 158.4° |
| C10 | C09 | C08 | H9 | 38.3° | 65.0° |
| C10 | C09 | C08 | H10 | 80.3° | 54.9° |
| C09 | C10 | N01 | H12 | 25.2° | 25.0° |
| C10 | C07 | O05 | O06 | 179.3° | 179.9° |
| C07 | C10 | C09 | H11 | 116.5° | 93.9° |
| C07 | C10 | N01 | H12 | 124.7° | 69.9° |
| C09 | O05 | C07 | O06 | 179.7° | 157.3° |
| O05 | C09 | C10 | H1 | 110.7° | 134.1° |
| O05 | C09 | C08 | H9 | 64.8° | 29.7° |
| O05 | C09 | C08 | H10 | 176.6° | 149.7° |
| N02 | C01 | C06 | C05 | 179.7° | 179.7° |
| N02 | C01 | C02 | H5 | 0.1° | 0.0° |
| N02 | C01 | C06 | H8 | 0.3° | 0.0° |
| C06 | C01 | N02 | O04 | 27.9° | 0.0° |
| C01 | C06 | C05 | H8 | 180.0° | 179.7° |
| C06 | C01 | C02 | H5 | 179.7° | 179.7° |
| C01 | C06 | C05 | H7 | 179.5° | 179.7° |
| O05 | C07 | C10 | H1 | 110.5° | 135.7° |
| C07 | O05 | C09 | H11 | 114.9° | 91.3° |
| O06 | C07 | C10 | H1 | 68.8° | 44.4° |
| H1 | C10 | C09 | H11 | 5.5° | 20.1° |
| H1 | C10 | N01 | H12 | 105.0° | 157.6° |
| H2 | C15 | C16 | H3 | 0.4° | 0.1° |
| H3 | C16 | C17 | H4 | 0.0° | 0.2° |
| H5 | C02 | C03 | H6 | 0.1° | 0.1° |
| H7 | C05 | C06 | H8 | 0.5° | 0.1° |
| H9 | C08 | C09 | H11 | 166.1° | 162.4° |
| H10 | C08 | C09 | H11 | 47.4° | 77.6° |
