WBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C29 | sing | 1.53Å | 1.48Å | |
| C18 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C28 | H51 | sing | 1.08Å | 1.08Å | |
| N01 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C15 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.49Å | |
| C09 | C08 | doub | 1.41Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C02 | sing | 1.48Å | 1.50Å | |
| C07 | C11 | sing | 1.51Å | 1.51Å | |
| C02 | N01 | sing | 1.36Å | 1.36Å | Aromatic |
| C02 | N03 | doub | 1.32Å | 1.33Å | Aromatic |
| N01 | N05 | sing | 1.40Å | 1.34Å | Aromatic |
| N03 | N04 | sing | 1.28Å | 1.37Å | Aromatic |
| N04 | N05 | doub | 1.29Å | 1.33Å | Aromatic |
| C16 | N06 | sing | 1.32Å | 1.36Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C10 | C23 | 117.7° | 119.7° |
| C10 | C19 | C20 | 120.6° | 119.9° |
| C10 | C19 | H42 | 119.7° | 120.1° |
| C19 | C10 | C09 | 120.2° | 120.1° |
| C10 | C23 | C22 | 120.8° | 119.8° |
| C10 | C23 | H46 | 119.6° | 120.1° |
| C23 | C10 | C09 | 122.0° | 120.1° |
| C12 | C11 | C13 | 104.1° | 109.5° |
| C12 | C11 | C14 | 109.4° | 109.5° |
| C11 | C12 | H33 | 109.5° | 109.5° |
| C11 | C12 | H31 | 109.5° | 109.4° |
| C11 | C12 | H32 | 109.5° | 109.4° |
| C12 | C11 | C07 | 110.4° | 109.5° |
| C13 | C11 | C14 | 111.6° | 109.5° |
| C11 | C13 | H36 | 109.5° | 109.5° |
| C11 | C13 | H34 | 109.5° | 109.4° |
| C11 | C13 | H35 | 109.4° | 109.5° |
| C13 | C11 | C07 | 111.2° | 109.5° |
| C11 | C14 | H37 | 109.5° | 109.5° |
| C11 | C14 | H39 | 109.4° | 109.4° |
| C11 | C14 | H38 | 109.5° | 109.5° |
| C14 | C11 | C07 | 110.0° | 109.4° |
| C16 | C15 | C18 | 117.6° | 120.5° |
| C15 | C16 | C17 | 123.8° | 119.5° |
| C16 | C15 | C09 | 118.9° | 118.9° |
| C15 | C16 | N06 | 119.9° | 121.0° |
| C15 | C18 | C24 | 120.9° | 120.2° |
| C15 | C18 | C28 | 121.4° | 120.1° |
| C18 | C15 | C09 | 123.4° | 120.6° |
| C16 | C17 | C29 | 113.4° | 109.4° |
| C16 | C17 | H40 | 108.5° | 109.5° |
| C16 | C17 | H41 | 108.5° | 109.5° |
| C17 | C16 | N06 | 116.1° | 119.5° |
| C29 | C17 | H40 | 108.5° | 109.5° |
| C29 | C17 | H41 | 108.5° | 109.5° |
| C17 | C29 | H52 | 109.5° | 109.5° |
| C17 | C29 | H54 | 109.5° | 109.5° |
| C17 | C29 | H53 | 109.5° | 109.5° |
| C24 | C18 | C28 | 117.7° | 119.8° |
| C18 | C24 | C25 | 122.4° | 119.9° |
| C18 | C24 | H47 | 118.9° | 120.1° |
| C18 | C28 | C27 | 120.2° | 119.8° |
| C18 | C28 | H51 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.5° | 120.2° |
| C20 | C19 | H42 | 119.7° | 120.1° |
| C19 | C20 | H43 | 119.8° | 119.9° |
| C20 | C21 | C22 | 120.7° | 120.3° |
| C21 | C20 | H43 | 119.7° | 120.0° |
| C20 | C21 | H44 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.5° | 120.2° |
| C22 | C21 | H44 | 119.6° | 119.9° |
| C21 | C22 | H45 | 120.2° | 119.9° |
| C23 | C22 | H45 | 120.3° | 119.9° |
| C22 | C23 | H46 | 119.6° | 120.1° |
| C24 | C25 | C26 | 117.9° | 120.1° |
| C25 | C24 | H47 | 118.8° | 120.0° |
| C24 | C25 | H48 | 121.0° | 119.9° |
| C25 | C26 | C27 | 120.6° | 120.3° |
| C26 | C25 | H48 | 121.0° | 120.0° |
| C25 | C26 | H49 | 119.7° | 119.8° |
| C26 | C27 | C28 | 121.2° | 120.1° |
| C27 | C26 | H49 | 119.7° | 119.9° |
| C26 | C27 | H50 | 119.4° | 120.0° |
| C28 | C27 | H50 | 119.4° | 119.9° |
| C27 | C28 | H51 | 119.9° | 120.1° |
| H36 | C13 | H34 | 109.5° | 109.5° |
| H36 | C13 | H35 | 109.5° | 109.5° |
| H34 | C13 | H35 | 109.4° | 109.5° |
| H40 | C17 | H41 | 109.5° | 109.4° |
| H17 | N01 | C02 | 126.8° | 127.4° |
| H17 | N01 | N05 | 126.7° | 127.4° |
| H33 | C12 | H31 | 109.4° | 109.5° |
| H33 | C12 | H32 | 109.4° | 109.5° |
| H31 | C12 | H32 | 109.5° | 109.5° |
| H37 | C14 | H39 | 109.4° | 109.5° |
| H37 | C14 | H38 | 109.5° | 109.5° |
| H39 | C14 | H38 | 109.5° | 109.4° |
| H52 | C29 | H54 | 109.5° | 109.5° |
| H52 | C29 | H53 | 109.5° | 109.4° |
| H54 | C29 | H53 | 109.5° | 109.4° |
| C15 | C09 | C10 | 117.7° | 121.0° |
| C15 | C09 | C08 | 120.4° | 117.9° |
| C10 | C09 | C08 | 121.9° | 121.0° |
| C09 | C08 | C07 | 119.7° | 118.9° |
| C09 | C08 | C02 | 116.1° | 120.6° |
| C07 | C08 | C02 | 124.1° | 120.6° |
| C08 | C07 | C11 | 126.5° | 119.5° |
| C08 | C07 | N06 | 119.9° | 121.0° |
| C08 | C02 | N01 | 121.9° | 126.5° |
| C08 | C02 | N03 | 128.4° | 126.4° |
| C11 | C07 | N06 | 113.5° | 119.5° |
| N01 | C02 | N03 | 109.7° | 107.1° |
| C02 | N01 | N05 | 106.5° | 105.2° |
| C02 | N03 | N04 | 106.4° | 110.5° |
| N01 | N05 | N04 | 109.2° | 106.9° |
| N03 | N04 | N05 | 108.1° | 110.4° |
| C16 | N06 | C07 | 121.0° | 122.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C10 | C23 | C09 | 178.4° | 179.7° |
| C10 | C19 | C20 | H42 | 180.0° | 180.0° |
| C10 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C10 | C23 | C22 | 0.8° | 0.0° |
| C10 | C19 | C20 | H43 | 179.5° | 180.0° |
| C19 | C10 | C23 | H46 | 179.2° | 180.0° |
| C19 | C10 | C09 | C15 | 70.7° | 92.8° |
| C19 | C10 | C09 | C08 | 108.8° | 87.5° |
| C23 | C10 | C19 | C20 | 1.5° | 0.0° |
| C10 | C23 | C22 | C21 | 0.8° | 0.0° |
| C10 | C23 | C22 | H46 | 180.0° | 180.0° |
| C23 | C10 | C19 | H42 | 178.5° | 180.0° |
| C10 | C23 | C22 | H45 | 179.2° | 179.9° |
| C23 | C10 | C09 | C15 | 107.6° | 87.4° |
| C23 | C10 | C09 | C08 | 72.9° | 92.3° |
| C12 | C11 | C13 | C14 | 117.9° | 120.0° |
| C12 | C11 | C13 | C07 | 118.9° | 120.0° |
| C12 | C11 | C14 | C07 | 121.3° | 120.0° |
| C12 | C11 | C13 | H36 | 180.0° | 37.6° |
| C12 | C11 | C13 | H34 | 60.0° | 82.4° |
| C12 | C11 | C13 | H35 | 60.0° | 157.6° |
| C11 | C12 | H33 | H31 | 120.0° | 120.0° |
| C11 | C12 | H33 | H32 | 120.0° | 120.0° |
| C11 | C12 | H31 | H32 | 120.0° | 120.0° |
| C12 | C11 | C14 | H37 | 180.0° | 153.1° |
| C12 | C11 | C14 | H39 | 60.0° | 86.9° |
| C12 | C11 | C14 | H38 | 60.0° | 33.0° |
| C12 | C11 | C07 | C08 | 159.5° | 176.1° |
| C12 | C11 | C07 | N06 | 24.6° | 4.2° |
| C13 | C11 | C14 | C07 | 124.0° | 120.0° |
| C11 | C13 | H36 | H34 | 120.0° | 120.0° |
| C11 | C13 | H36 | H35 | 120.0° | 120.1° |
| C11 | C13 | H34 | H35 | 119.9° | 120.0° |
| C13 | C11 | C12 | H33 | 180.0° | 180.0° |
| C13 | C11 | C12 | H31 | 60.0° | 60.0° |
| C13 | C11 | C12 | H32 | 60.0° | 60.0° |
| C13 | C11 | C14 | H37 | 65.3° | 86.8° |
| C13 | C11 | C14 | H39 | 174.7° | 33.2° |
| C13 | C11 | C14 | H38 | 54.7° | 153.1° |
| C13 | C11 | C07 | C08 | 44.5° | 63.8° |
| C13 | C11 | C07 | N06 | 139.6° | 115.9° |
| C14 | C11 | C13 | H36 | 62.1° | 157.7° |
| C14 | C11 | C13 | H34 | 57.9° | 37.7° |
| C14 | C11 | C13 | H35 | 177.9° | 82.3° |
| C14 | C11 | C12 | H33 | 60.6° | 60.0° |
| C14 | C11 | C12 | H31 | 179.4° | 60.0° |
| C14 | C11 | C12 | H32 | 59.4° | 180.0° |
| C11 | C14 | H37 | H39 | 120.0° | 119.9° |
| C11 | C14 | H37 | H38 | 120.0° | 120.1° |
| C11 | C14 | H39 | H38 | 120.0° | 120.0° |
| C14 | C11 | C07 | C08 | 79.7° | 56.2° |
| C14 | C11 | C07 | N06 | 96.2° | 124.1° |
| C16 | C15 | C18 | C09 | 177.2° | 179.6° |
| C15 | C16 | C17 | N06 | 174.4° | 180.0° |
| C15 | C16 | C17 | C29 | 111.2° | 90.0° |
| C16 | C15 | C18 | C24 | 67.0° | 65.0° |
| C16 | C15 | C18 | C28 | 114.8° | 115.3° |
| C15 | C16 | C17 | H40 | 128.3° | 150.0° |
| C15 | C16 | C17 | H41 | 9.4° | 30.0° |
| C16 | C15 | C09 | C10 | 177.4° | 180.0° |
| C16 | C15 | C09 | C08 | 3.1° | 0.3° |
| C15 | C16 | N06 | C07 | 1.2° | 0.0° |
| C18 | C15 | C16 | C17 | 5.8° | 0.1° |
| C15 | C18 | C24 | C28 | 178.3° | 179.7° |
| C15 | C18 | C24 | C25 | 179.5° | 179.9° |
| C15 | C18 | C28 | C27 | 180.0° | 179.8° |
| C15 | C18 | C24 | H47 | 0.5° | 0.0° |
| C15 | C18 | C28 | H51 | 0.0° | 0.0° |
| C18 | C15 | C09 | C10 | 0.2° | 0.3° |
| C18 | C15 | C09 | C08 | 179.7° | 179.9° |
| C18 | C15 | C16 | N06 | 180.0° | 180.0° |
| C16 | C17 | C29 | H40 | 120.6° | 120.0° |
| C16 | C17 | C29 | H41 | 120.6° | 120.0° |
| C16 | C17 | H40 | H41 | 118.2° | 120.0° |
| C16 | C17 | C29 | H52 | 180.0° | 60.1° |
| C16 | C17 | C29 | H54 | 60.0° | 60.0° |
| C16 | C17 | C29 | H53 | 60.0° | 180.0° |
| C17 | C16 | C15 | C09 | 171.6° | 179.7° |
| C17 | C16 | N06 | C07 | 175.8° | 180.0° |
| C29 | C17 | H40 | H41 | 118.2° | 120.0° |
| C17 | C29 | H52 | H54 | 120.0° | 120.1° |
| C17 | C29 | H52 | H53 | 120.0° | 120.0° |
| C17 | C29 | H54 | H53 | 120.0° | 120.0° |
| C29 | C17 | C16 | N06 | 74.4° | 90.0° |
| C18 | C24 | C25 | H47 | 180.0° | 179.9° |
| C18 | C24 | C25 | C26 | 1.9° | 0.1° |
| C24 | C18 | C28 | C27 | 1.7° | 0.5° |
| C18 | C24 | C25 | H48 | 178.0° | 180.0° |
| C24 | C18 | C28 | H51 | 178.3° | 179.8° |
| C24 | C18 | C15 | C09 | 115.8° | 114.7° |
| C28 | C18 | C24 | C25 | 2.2° | 0.2° |
| C18 | C28 | C27 | C26 | 1.1° | 0.5° |
| C18 | C28 | C27 | H51 | 180.0° | 179.8° |
| C28 | C18 | C24 | H47 | 177.8° | 179.7° |
| C18 | C28 | C27 | H50 | 178.9° | 179.7° |
| C28 | C18 | C15 | C09 | 62.4° | 65.1° |
| C19 | C20 | C21 | H43 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C19 | C20 | C21 | H44 | 178.8° | 180.0° |
| C20 | C19 | C10 | C09 | 177.0° | 179.7° |
| C20 | C21 | C22 | H44 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.8° | 0.0° |
| C21 | C20 | C19 | H42 | 179.4° | 180.0° |
| C20 | C21 | C22 | H45 | 178.2° | 179.9° |
| C21 | C22 | C23 | H45 | 180.0° | 179.9° |
| C22 | C21 | C20 | H43 | 178.9° | 180.0° |
| C21 | C22 | C23 | H46 | 179.2° | 180.0° |
| C23 | C22 | C21 | H44 | 178.2° | 180.0° |
| C22 | C23 | C10 | C09 | 177.6° | 179.7° |
| C24 | C25 | C26 | H48 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.2° | 0.1° |
| C24 | C25 | C26 | H49 | 178.8° | 179.9° |
| C25 | C26 | C27 | H49 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.2° |
| C26 | C25 | C24 | H47 | 178.1° | 180.0° |
| C25 | C26 | C27 | H50 | 179.2° | 180.0° |
| C26 | C27 | C28 | H50 | 180.0° | 179.9° |
| C27 | C26 | C25 | H48 | 178.8° | 180.0° |
| C26 | C27 | C28 | H51 | 178.9° | 179.8° |
| C28 | C27 | C26 | H49 | 179.2° | 179.8° |
| H36 | C13 | H34 | H35 | 120.0° | 120.0° |
| H36 | C13 | C11 | C07 | 61.1° | 82.4° |
| H34 | C13 | C11 | C07 | 178.8° | 157.6° |
| H35 | C13 | C11 | C07 | 58.9° | 37.6° |
| H40 | C17 | C29 | H52 | 59.4° | 179.9° |
| H40 | C17 | C29 | H54 | 179.4° | 60.0° |
| H40 | C17 | C29 | H53 | 60.6° | 60.0° |
| H40 | C17 | C16 | N06 | 46.1° | 30.0° |
| H41 | C17 | C29 | H52 | 59.4° | 60.0° |
| H41 | C17 | C29 | H54 | 60.6° | 180.0° |
| H41 | C17 | C29 | H53 | 179.5° | 60.0° |
| H41 | C17 | C16 | N06 | 165.0° | 150.0° |
| H42 | C19 | C20 | H43 | 0.6° | 0.0° |
| H42 | C19 | C10 | C09 | 3.1° | 0.2° |
| H43 | C20 | C21 | H44 | 1.2° | 0.0° |
| H44 | C21 | C22 | H45 | 1.9° | 0.1° |
| H45 | C22 | C23 | H46 | 0.8° | 0.1° |
| H46 | C23 | C10 | C09 | 2.4° | 0.3° |
| H47 | C24 | C25 | H48 | 2.0° | 0.1° |
| H48 | C25 | C26 | H49 | 1.2° | 0.0° |
| H49 | C26 | C27 | H50 | 0.8° | 0.1° |
| H50 | C27 | C28 | H51 | 1.1° | 0.1° |
| H17 | N01 | C02 | C08 | 1.8° | 0.3° |
| H17 | N01 | C02 | N05 | 180.0° | 180.0° |
| H17 | N01 | C02 | N03 | 178.5° | 180.0° |
| H17 | N01 | N05 | N04 | 179.2° | 180.0° |
| H33 | C12 | H31 | H32 | 119.9° | 120.0° |
| H33 | C12 | C11 | C07 | 60.5° | 60.0° |
| H31 | C12 | C11 | C07 | 59.5° | 180.0° |
| H32 | C12 | C11 | C07 | 179.5° | 60.0° |
| H37 | C14 | H39 | H38 | 120.0° | 120.0° |
| H37 | C14 | C11 | C07 | 58.6° | 33.1° |
| H39 | C14 | C11 | C07 | 61.3° | 153.1° |
| H38 | C14 | C11 | C07 | 178.7° | 86.9° |
| H52 | C29 | H54 | H53 | 120.0° | 119.9° |
| C15 | C09 | C10 | C08 | 179.5° | 179.7° |
| C15 | C09 | C08 | C07 | 0.1° | 0.0° |
| C15 | C09 | C08 | C02 | 177.0° | 180.0° |
| C09 | C15 | C16 | N06 | 2.6° | 0.3° |
| C10 | C09 | C08 | C07 | 179.4° | 179.7° |
| C10 | C09 | C08 | C02 | 3.5° | 0.3° |
| C09 | C08 | C07 | C02 | 176.9° | 180.0° |
| C09 | C08 | C07 | C11 | 179.5° | 180.0° |
| C09 | C08 | C02 | N01 | 93.5° | 6.4° |
| C09 | C08 | C02 | N03 | 82.5° | 174.0° |
| C09 | C08 | C07 | N06 | 3.9° | 0.3° |
| C08 | C07 | C11 | N06 | 175.9° | 179.7° |
| C07 | C08 | C02 | N01 | 83.5° | 173.6° |
| C07 | C08 | C02 | N03 | 100.5° | 6.0° |
| C08 | C07 | N06 | C16 | 4.4° | 0.3° |
| C02 | C08 | C07 | C11 | 2.7° | 0.0° |
| C08 | C02 | N01 | N03 | 176.6° | 179.7° |
| C08 | C02 | N01 | N05 | 178.2° | 179.7° |
| C08 | C02 | N03 | N04 | 179.5° | 179.8° |
| C02 | C08 | C07 | N06 | 173.0° | 179.7° |
| C11 | C07 | N06 | C16 | 179.4° | 180.0° |
| N01 | C02 | N03 | N04 | 3.2° | 0.1° |
| C02 | N01 | N05 | N04 | 0.8° | 0.0° |
| N03 | C02 | N01 | N05 | 1.5° | 0.0° |
| C02 | N03 | N04 | N05 | 3.6° | 0.1° |
| N01 | N05 | N04 | N03 | 2.7° | 0.0° |
