WAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C23 | doub | 1.38Å | 1.54Å | Aromatic |
| C25 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
| C23 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C21 | C17 | doub | 1.39Å | 1.54Å | Aromatic |
| O02 | C14 | doub | 1.21Å | 1.26Å | |
| C19 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.51Å | Aromatic |
| C17 | O05 | sing | 1.35Å | 1.49Å | |
| C15 | C13 | sing | 1.50Å | 1.47Å | |
| C14 | O04 | sing | 1.34Å | 1.26Å | |
| C14 | C10 | sing | 1.51Å | 1.52Å | |
| O05 | C18 | sing | 1.35Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.60Å | |
| N06 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C07 | sing | 1.53Å | 1.54Å | |
| C13 | C16 | sing | 1.50Å | 1.50Å | |
| C18 | C16 | doub | 1.38Å | 1.51Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.54Å | Aromatic |
| C16 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C07 | C09 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C22 | C26 | doub | 1.38Å | 1.54Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| O03 | C12 | doub | 1.21Å | 1.26Å | |
| C20 | C24 | doub | 1.38Å | 1.53Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O01 | sing | 1.34Å | 1.26Å | |
| C26 | C24 | sing | 1.38Å | 1.54Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| O04 | H7 | sing | 0.97Å | 0.95Å | |
| N06 | H8 | sing | 1.01Å | 1.00Å | |
| N06 | H10 | sing | 1.01Å | 1.00Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C25 | C21 | 120.0° | 120.0° |
| C25 | C23 | C19 | 119.3° | 120.0° |
| C25 | C23 | H17 | 120.4° | 119.9° |
| C23 | C25 | H19 | 120.0° | 120.0° |
| C25 | C21 | C17 | 120.2° | 120.1° |
| C25 | C21 | H15 | 119.9° | 119.9° |
| C21 | C25 | H19 | 120.0° | 120.0° |
| C23 | C19 | C15 | 120.0° | 120.2° |
| C23 | C19 | H4 | 120.0° | 119.9° |
| C19 | C23 | H17 | 120.4° | 120.0° |
| C21 | C17 | C15 | 119.1° | 119.7° |
| C21 | C17 | O05 | 127.7° | 119.3° |
| C17 | C21 | H15 | 119.9° | 120.0° |
| O02 | C14 | O04 | 119.1° | 120.0° |
| O02 | C14 | C10 | 120.9° | 120.0° |
| C19 | C15 | C17 | 121.5° | 119.9° |
| C19 | C15 | C13 | 125.6° | 119.3° |
| C15 | C19 | H4 | 120.0° | 119.9° |
| C15 | C17 | O05 | 113.2° | 121.0° |
| C17 | C15 | C13 | 112.9° | 120.8° |
| C17 | O05 | C18 | 118.2° | 120.0° |
| C15 | C13 | C11 | 105.2° | 109.2° |
| C15 | C13 | C16 | 118.2° | 110.5° |
| C15 | C13 | H3 | 109.4° | 109.2° |
| O04 | C14 | C10 | 120.0° | 120.0° |
| C14 | O04 | H7 | 109.5° | 116.9° |
| C14 | C10 | C11 | 107.3° | 109.5° |
| C14 | C10 | N06 | 108.7° | 109.5° |
| C14 | C10 | C07 | 108.5° | 109.4° |
| O05 | C18 | C16 | 112.8° | 121.0° |
| O05 | C18 | C22 | 127.5° | 119.2° |
| C10 | C11 | C13 | 107.7° | 109.4° |
| C11 | C10 | N06 | 108.3° | 109.5° |
| C11 | C10 | C07 | 111.4° | 109.4° |
| C10 | C11 | H1 | 109.9° | 109.5° |
| C10 | C11 | H2 | 109.9° | 109.5° |
| C11 | C13 | C16 | 106.7° | 109.3° |
| C13 | C11 | H1 | 109.9° | 109.5° |
| C13 | C11 | H2 | 109.9° | 109.5° |
| C11 | C13 | H3 | 107.7° | 109.3° |
| N06 | C10 | C07 | 112.6° | 109.5° |
| C10 | N06 | H8 | 109.5° | 111.0° |
| C10 | N06 | H10 | 109.5° | 111.0° |
| C10 | C07 | C09 | 118.4° | 117.6° |
| C10 | C07 | C08 | 120.7° | 117.5° |
| C10 | C07 | H11 | 115.4° | 115.6° |
| C13 | C16 | C18 | 113.2° | 120.8° |
| C13 | C16 | C20 | 126.3° | 119.3° |
| C16 | C13 | H3 | 109.1° | 109.3° |
| C16 | C18 | C22 | 119.8° | 119.8° |
| C18 | C16 | C20 | 120.5° | 119.9° |
| C18 | C22 | C26 | 120.3° | 120.1° |
| C18 | C22 | H16 | 119.9° | 120.0° |
| C16 | C20 | C24 | 120.3° | 120.2° |
| C16 | C20 | H5 | 119.9° | 119.9° |
| C09 | C07 | C08 | 60.1° | 60.0° |
| C07 | C09 | C08 | 60.2° | 60.0° |
| C09 | C07 | H11 | 115.6° | 117.5° |
| C07 | C09 | H13 | 120.0° | 117.5° |
| C07 | C09 | H14 | 120.0° | 117.5° |
| C07 | C08 | C09 | 59.8° | 60.0° |
| C07 | C08 | C12 | 121.5° | 117.5° |
| C08 | C07 | H11 | 115.4° | 117.5° |
| C07 | C08 | H12 | 116.1° | 117.6° |
| C22 | C26 | C24 | 119.7° | 120.0° |
| C26 | C22 | H16 | 119.8° | 119.9° |
| C22 | C26 | H20 | 120.1° | 120.0° |
| C09 | C08 | C12 | 115.1° | 117.5° |
| C09 | C08 | H12 | 116.1° | 117.5° |
| C08 | C09 | H13 | 120.0° | 117.5° |
| C08 | C09 | H14 | 120.0° | 117.5° |
| O03 | C12 | C08 | 120.9° | 120.0° |
| O03 | C12 | O01 | 119.8° | 120.0° |
| C20 | C24 | C26 | 119.5° | 120.1° |
| C24 | C20 | H5 | 119.9° | 119.9° |
| C20 | C24 | H18 | 120.3° | 119.9° |
| C08 | C12 | O01 | 119.3° | 120.0° |
| C12 | C08 | H12 | 116.1° | 115.5° |
| C12 | O01 | H6 | 109.5° | 117.0° |
| C26 | C24 | H18 | 120.3° | 120.0° |
| C24 | C26 | H20 | 120.2° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H8 | N06 | H10 | 109.4° | 110.9° |
| H13 | C09 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C25 | C21 | H19 | 180.0° | 179.9° |
| C25 | C23 | C19 | H17 | 180.0° | 179.9° |
| C23 | C25 | C21 | C17 | 0.4° | 0.1° |
| C25 | C23 | C19 | C15 | 0.3° | 0.1° |
| C25 | C23 | C19 | H4 | 179.7° | 179.9° |
| C23 | C25 | C21 | H15 | 179.6° | 179.9° |
| C21 | C25 | C23 | C19 | 0.2° | 0.1° |
| C25 | C21 | C17 | H15 | 180.0° | 179.9° |
| C25 | C21 | C17 | C15 | 0.2° | 0.0° |
| C25 | C21 | C17 | O05 | 179.3° | 180.0° |
| C21 | C25 | C23 | H17 | 179.9° | 180.0° |
| C23 | C19 | C15 | H4 | 180.0° | 180.0° |
| C23 | C19 | C15 | C17 | 0.5° | 0.1° |
| C23 | C19 | C15 | C13 | 179.2° | 180.0° |
| C19 | C23 | C25 | H19 | 179.8° | 180.0° |
| C21 | C17 | C15 | C19 | 0.2° | 0.1° |
| C21 | C17 | C15 | O05 | 179.2° | 180.0° |
| C21 | C17 | C15 | C13 | 179.0° | 180.0° |
| C21 | C17 | O05 | C18 | 136.2° | 159.4° |
| C17 | C21 | C25 | H19 | 179.6° | 180.0° |
| O02 | C14 | O04 | C10 | 179.6° | 180.0° |
| O02 | C14 | C10 | C11 | 40.5° | 36.4° |
| O02 | C14 | C10 | N06 | 76.4° | 156.5° |
| O02 | C14 | C10 | C07 | 161.0° | 83.5° |
| O02 | C14 | O04 | H7 | 0.0° | 4.6° |
| C19 | C15 | C17 | C13 | 178.8° | 179.9° |
| C19 | C15 | C17 | O05 | 179.0° | 179.9° |
| C19 | C15 | C13 | C11 | 104.7° | 77.9° |
| C19 | C15 | C13 | C16 | 136.3° | 161.9° |
| C19 | C15 | C13 | H3 | 10.8° | 41.7° |
| C15 | C19 | C23 | H17 | 179.7° | 180.0° |
| C15 | C17 | O05 | C18 | 44.7° | 20.6° |
| C17 | C15 | C13 | C11 | 74.0° | 102.3° |
| C17 | C15 | C13 | C16 | 44.9° | 18.0° |
| C17 | C15 | C13 | H3 | 170.5° | 138.2° |
| C17 | C15 | C19 | H4 | 179.5° | 179.9° |
| C15 | C17 | C21 | H15 | 179.8° | 179.9° |
| O05 | C17 | C15 | C13 | 0.2° | 0.0° |
| C17 | O05 | C18 | C16 | 44.3° | 20.6° |
| C17 | O05 | C18 | C22 | 136.2° | 159.4° |
| O05 | C17 | C21 | H15 | 0.7° | 0.1° |
| C15 | C13 | C11 | C10 | 108.0° | 162.8° |
| C15 | C13 | C11 | C16 | 126.4° | 121.0° |
| C15 | C13 | C11 | H3 | 116.6° | 119.5° |
| C15 | C13 | C16 | H3 | 125.7° | 120.2° |
| C15 | C13 | C16 | C18 | 45.2° | 18.0° |
| C15 | C13 | C16 | C20 | 135.6° | 162.0° |
| C15 | C13 | C11 | H1 | 11.7° | 42.8° |
| C15 | C13 | C11 | H2 | 132.3° | 77.2° |
| C13 | C15 | C19 | H4 | 0.8° | 0.0° |
| O04 | C14 | C10 | C11 | 139.1° | 143.6° |
| O04 | C14 | C10 | N06 | 104.0° | 23.5° |
| O04 | C14 | C10 | C07 | 18.6° | 96.5° |
| C14 | C10 | C11 | N06 | 117.2° | 120.0° |
| C14 | C10 | C11 | C07 | 118.5° | 119.9° |
| C14 | C10 | C11 | C13 | 67.5° | 75.4° |
| C14 | C10 | N06 | C07 | 120.2° | 120.0° |
| C14 | C10 | C07 | C09 | 118.4° | 49.0° |
| C14 | C10 | C07 | C08 | 171.4° | 19.7° |
| C14 | C10 | C11 | H1 | 52.3° | 164.6° |
| C14 | C10 | C11 | H2 | 172.8° | 44.6° |
| C10 | C14 | O04 | H7 | 179.6° | 175.4° |
| C14 | C10 | N06 | H8 | 180.0° | 173.7° |
| C14 | C10 | N06 | H10 | 60.0° | 62.4° |
| C14 | C10 | C07 | H11 | 24.7° | 165.3° |
| O05 | C18 | C16 | C13 | 0.2° | 0.0° |
| O05 | C18 | C16 | C22 | 179.5° | 180.0° |
| O05 | C18 | C16 | C20 | 179.4° | 180.0° |
| O05 | C18 | C22 | C26 | 179.6° | 180.0° |
| O05 | C18 | C22 | H16 | 0.4° | 0.0° |
| C10 | C11 | C13 | H1 | 119.7° | 120.0° |
| C10 | C11 | C13 | H2 | 119.7° | 120.0° |
| C11 | C10 | N06 | C07 | 123.6° | 120.0° |
| C10 | C11 | C13 | C16 | 125.6° | 76.3° |
| C11 | C10 | C07 | C09 | 123.8° | 70.9° |
| C11 | C10 | C07 | C08 | 53.5° | 139.6° |
| C10 | C11 | H1 | H2 | 120.9° | 120.0° |
| C10 | C11 | C13 | H3 | 8.6° | 43.3° |
| C11 | C10 | N06 | H8 | 63.8° | 66.3° |
| C11 | C10 | N06 | H10 | 56.3° | 57.6° |
| C11 | C10 | C07 | H11 | 93.1° | 74.7° |
| C13 | C11 | C10 | N06 | 175.4° | 44.7° |
| C13 | C11 | C10 | C07 | 51.1° | 164.7° |
| C11 | C13 | C16 | H3 | 116.1° | 119.6° |
| C11 | C13 | C16 | C18 | 72.9° | 102.2° |
| C11 | C13 | C16 | C20 | 106.2° | 77.8° |
| C13 | C11 | H1 | H2 | 120.8° | 120.0° |
| N06 | C10 | C07 | C09 | 1.9° | 169.0° |
| N06 | C10 | C07 | C08 | 68.3° | 100.3° |
| N06 | C10 | C11 | H1 | 64.9° | 75.3° |
| N06 | C10 | C11 | H2 | 55.7° | 164.7° |
| C10 | N06 | H8 | H10 | 120.0° | 123.9° |
| N06 | C10 | C07 | H11 | 145.1° | 45.3° |
| C10 | C07 | C09 | C08 | 111.0° | 107.5° |
| C10 | C07 | C09 | H11 | 143.1° | 145.0° |
| C10 | C07 | C08 | H11 | 146.6° | 145.0° |
| C10 | C07 | C08 | C12 | 4.7° | 0.1° |
| C07 | C10 | C11 | H1 | 170.8° | 44.7° |
| C07 | C10 | C11 | H2 | 68.6° | 75.3° |
| C07 | C10 | N06 | H8 | 59.8° | 53.7° |
| C07 | C10 | N06 | H10 | 179.9° | 177.6° |
| C10 | C07 | C08 | H12 | 146.3° | 145.0° |
| C10 | C07 | C09 | H13 | 1.5° | 0.0° |
| C10 | C07 | C09 | H14 | 139.5° | 145.1° |
| C13 | C16 | C18 | C20 | 179.2° | 180.0° |
| C13 | C16 | C18 | C22 | 179.3° | 180.0° |
| C13 | C16 | C20 | C24 | 179.3° | 180.0° |
| C16 | C13 | C11 | H1 | 114.7° | 163.7° |
| C16 | C13 | C11 | H2 | 5.9° | 43.7° |
| C13 | C16 | C20 | H5 | 0.6° | 0.0° |
| C16 | C18 | C22 | C26 | 0.2° | 0.0° |
| C18 | C16 | C20 | C24 | 0.3° | 0.0° |
| C18 | C16 | C13 | H3 | 171.0° | 138.2° |
| C18 | C16 | C20 | H5 | 179.7° | 180.0° |
| C16 | C18 | C22 | H16 | 179.8° | 180.0° |
| C22 | C18 | C16 | C20 | 0.1° | 0.1° |
| C18 | C22 | C26 | H16 | 180.0° | 180.0° |
| C18 | C22 | C26 | C24 | 0.3° | 0.1° |
| C18 | C22 | C26 | H20 | 179.8° | 180.0° |
| C16 | C20 | C24 | H5 | 180.0° | 180.0° |
| C16 | C20 | C24 | C26 | 0.2° | 0.1° |
| C20 | C16 | C13 | H3 | 9.9° | 41.8° |
| C16 | C20 | C24 | H18 | 179.8° | 180.0° |
| C09 | C07 | C08 | H11 | 106.1° | 107.5° |
| C07 | C09 | C08 | H13 | 109.5° | 107.5° |
| C07 | C09 | C08 | H14 | 109.5° | 107.6° |
| C09 | C07 | C08 | C12 | 102.6° | 107.5° |
| C09 | C07 | C08 | H12 | 106.4° | 107.5° |
| C07 | C09 | H13 | H14 | 144.6° | 145.8° |
| C07 | C08 | C12 | O03 | 56.7° | 84.3° |
| C07 | C08 | C12 | H12 | 151.0° | 145.7° |
| C07 | C08 | C12 | O01 | 124.4° | 95.7° |
| C22 | C26 | C24 | C20 | 0.1° | 0.1° |
| C22 | C26 | C24 | H20 | 180.0° | 179.9° |
| C22 | C26 | C24 | H18 | 179.9° | 180.0° |
| C09 | C08 | C12 | O03 | 11.9° | 15.7° |
| C09 | C08 | C12 | H12 | 140.4° | 145.7° |
| C09 | C08 | C12 | O01 | 167.1° | 164.3° |
| C08 | C09 | H13 | H14 | 144.7° | 145.6° |
| O03 | C12 | C08 | O01 | 179.0° | 180.0° |
| O03 | C12 | O01 | H6 | 0.0° | 0.0° |
| O03 | C12 | C08 | H12 | 152.3° | 130.0° |
| C20 | C24 | C26 | H18 | 180.0° | 179.9° |
| C20 | C24 | C26 | H20 | 179.9° | 180.0° |
| C08 | C12 | O01 | H6 | 179.0° | 180.0° |
| C12 | C08 | C07 | H11 | 151.3° | 145.0° |
| C12 | C08 | C09 | H13 | 3.8° | 0.0° |
| C12 | C08 | C09 | H14 | 137.2° | 145.0° |
| O01 | C12 | C08 | H12 | 26.7° | 50.0° |
| C26 | C24 | C20 | H5 | 179.8° | 180.0° |
| C24 | C26 | C22 | H16 | 179.7° | 179.9° |
| H1 | C11 | C13 | H3 | 128.3° | 76.7° |
| H2 | C11 | C13 | H3 | 111.1° | 163.3° |
| H4 | C19 | C23 | H17 | 0.3° | 0.0° |
| H5 | C20 | C24 | H18 | 0.2° | 0.0° |
| H11 | C07 | C08 | H12 | 0.3° | 0.0° |
| H11 | C07 | C09 | H13 | 144.6° | 145.1° |
| H11 | C07 | C09 | H14 | 3.6° | 0.0° |
| H12 | C08 | C09 | H13 | 144.2° | 145.0° |
| H12 | C08 | C09 | H14 | 3.1° | 0.0° |
| H15 | C21 | C25 | H19 | 0.4° | 0.0° |
| H16 | C22 | C26 | H20 | 0.2° | 0.0° |
| H17 | C23 | C25 | H19 | 0.1° | 0.1° |
| H18 | C24 | C26 | H20 | 0.1° | 0.0° |
