WIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O15 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | BR16 | sing | 1.89Å | 1.90Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C23 | sing | 1.51Å | 1.51Å | |
| O15 | C20 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C41 | sing | 1.48Å | 1.49Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.46Å | 1.47Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| N24 | C26 | sing | 1.35Å | 1.34Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | N30 | sing | 1.35Å | 1.34Å | |
| C29 | O31 | doub | 1.21Å | 1.23Å | |
| N30 | C32 | sing | 1.40Å | 1.40Å | |
| C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | C38 | sing | 1.48Å | 1.47Å | |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C38 | N39 | sing | 1.38Å | 1.33Å | |
| C38 | N40 | doub | 1.30Å | 1.29Å | |
| C41 | O42 | doub | 1.21Å | 1.23Å | |
| C41 | O43 | sing | 1.35Å | 1.30Å | |
| C9 | H44 | sing | 1.08Å | 1.08Å | |
| C12 | H45 | sing | 1.08Å | 1.08Å | |
| C14 | H46 | sing | 1.08Å | 1.08Å | |
| C19 | H48 | sing | 1.08Å | 1.08Å | |
| C21 | H49 | sing | 1.08Å | 1.08Å | |
| C22 | H50 | sing | 1.08Å | 1.08Å | |
| C27 | H56 | sing | 1.09Å | 1.10Å | |
| C27 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.08Å | 1.08Å | |
| C34 | H60 | sing | 1.08Å | 1.08Å | |
| C17 | H47 | sing | 1.08Å | 1.08Å | |
| C23 | H51 | sing | 1.09Å | 1.10Å | |
| N24 | H52 | sing | 0.97Å | 1.00Å | |
| C25 | H54 | sing | 1.09Å | 1.10Å | |
| C25 | H53 | sing | 1.09Å | 1.10Å | |
| C25 | H55 | sing | 1.09Å | 1.10Å | |
| N30 | H58 | sing | 0.97Å | 1.00Å | |
| C36 | H61 | sing | 1.08Å | 1.08Å | |
| C37 | H62 | sing | 1.08Å | 1.08Å | |
| N39 | H63 | sing | 0.97Å | 1.00Å | |
| N39 | H64 | sing | 0.97Å | 1.00Å | |
| N40 | H65 | sing | 0.97Å | 1.00Å | |
| O43 | H66 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C14 | 119.9° | 119.9° |
| C9 | C10 | C11 | 119.1° | 119.9° |
| C9 | C10 | O15 | 121.9° | 120.1° |
| C10 | C9 | H44 | 120.1° | 120.0° |
| C9 | C14 | C13 | 121.2° | 120.1° |
| C14 | C9 | H44 | 120.1° | 120.0° |
| C9 | C14 | H46 | 119.4° | 120.0° |
| C11 | C10 | O15 | 119.0° | 120.1° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C10 | C11 | BR16 | 119.6° | 120.0° |
| C10 | O15 | C20 | 118.6° | 118.0° |
| C12 | C11 | BR16 | 119.3° | 120.1° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H45 | 120.1° | 119.9° |
| C12 | C13 | C14 | 118.8° | 120.2° |
| C12 | C13 | C23 | 121.5° | 119.9° |
| C13 | C12 | H45 | 120.1° | 120.0° |
| C14 | C13 | C23 | 119.6° | 119.9° |
| C13 | C14 | H46 | 119.4° | 120.0° |
| C13 | C23 | N24 | 112.7° | 109.5° |
| C13 | C23 | C25 | 111.3° | 109.5° |
| C13 | C23 | H51 | 107.4° | 109.5° |
| O15 | C20 | C19 | 120.7° | 120.0° |
| O15 | C20 | C21 | 118.3° | 120.0° |
| C18 | C17 | C22 | 120.3° | 119.9° |
| C17 | C18 | C19 | 119.4° | 119.7° |
| C17 | C18 | C41 | 120.0° | 120.1° |
| C18 | C17 | H47 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.5° | 120.2° |
| C17 | C22 | H50 | 119.8° | 119.8° |
| C22 | C17 | H47 | 119.8° | 120.0° |
| C19 | C18 | C41 | 120.7° | 120.1° |
| C18 | C19 | C20 | 119.8° | 119.8° |
| C18 | C19 | H48 | 120.1° | 120.1° |
| C18 | C41 | O42 | 121.4° | 120.0° |
| C18 | C41 | O43 | 115.4° | 120.0° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C20 | C19 | H48 | 120.1° | 120.1° |
| C20 | C21 | C22 | 119.1° | 120.3° |
| C20 | C21 | H49 | 120.4° | 119.9° |
| C22 | C21 | H49 | 120.4° | 119.9° |
| C21 | C22 | H50 | 119.8° | 119.9° |
| N24 | C23 | C25 | 109.9° | 109.5° |
| C23 | N24 | C26 | 123.0° | 120.0° |
| N24 | C23 | H51 | 108.0° | 109.5° |
| C23 | N24 | H52 | 118.5° | 120.0° |
| C25 | C23 | H51 | 107.3° | 109.4° |
| C23 | C25 | H54 | 109.5° | 109.5° |
| C23 | C25 | H53 | 109.5° | 109.5° |
| C23 | C25 | H55 | 109.5° | 109.5° |
| N24 | C26 | C27 | 116.5° | 120.0° |
| N24 | C26 | O28 | 122.8° | 120.0° |
| C26 | N24 | H52 | 118.5° | 119.9° |
| C27 | C26 | O28 | 120.7° | 120.0° |
| C26 | C27 | C29 | 111.5° | 109.5° |
| C26 | C27 | H56 | 109.0° | 109.5° |
| C26 | C27 | H57 | 108.9° | 109.4° |
| C27 | C29 | N30 | 114.7° | 120.0° |
| C27 | C29 | O31 | 121.5° | 120.0° |
| C29 | C27 | H56 | 108.9° | 109.5° |
| C29 | C27 | H57 | 109.0° | 109.5° |
| N30 | C29 | O31 | 123.8° | 120.0° |
| C29 | N30 | C32 | 126.9° | 120.0° |
| C29 | N30 | H58 | 116.6° | 120.0° |
| N30 | C32 | C33 | 119.1° | 119.9° |
| N30 | C32 | C37 | 121.3° | 119.9° |
| C32 | N30 | H58 | 116.5° | 120.0° |
| C33 | C32 | C37 | 119.4° | 120.1° |
| C32 | C33 | C34 | 120.1° | 120.0° |
| C32 | C33 | H59 | 119.9° | 120.0° |
| C32 | C37 | C36 | 120.3° | 120.1° |
| C32 | C37 | H62 | 119.9° | 120.0° |
| C33 | C34 | C35 | 120.8° | 119.9° |
| C34 | C33 | H59 | 119.9° | 120.0° |
| C33 | C34 | H60 | 119.6° | 120.0° |
| C34 | C35 | C36 | 118.6° | 119.9° |
| C34 | C35 | C38 | 120.7° | 120.0° |
| C35 | C34 | H60 | 119.6° | 120.1° |
| C36 | C35 | C38 | 120.6° | 120.1° |
| C35 | C36 | C37 | 120.7° | 119.9° |
| C35 | C36 | H61 | 119.7° | 120.0° |
| C35 | C38 | N39 | 117.6° | 120.0° |
| C35 | C38 | N40 | 120.3° | 120.0° |
| C37 | C36 | H61 | 119.7° | 120.1° |
| C36 | C37 | H62 | 119.9° | 120.0° |
| N39 | C38 | N40 | 122.1° | 120.0° |
| C38 | N39 | H63 | 120.0° | 120.0° |
| C38 | N39 | H64 | 120.0° | 120.1° |
| C38 | N40 | H65 | 112.0° | 120.0° |
| O42 | C41 | O43 | 123.2° | 120.0° |
| C41 | O43 | H66 | 109.5° | 117.0° |
| H56 | C27 | H57 | 109.5° | 109.5° |
| H54 | C25 | H53 | 109.5° | 109.5° |
| H54 | C25 | H55 | 109.4° | 109.5° |
| H53 | C25 | H55 | 109.5° | 109.4° |
| H63 | N39 | H64 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C14 | H44 | 180.0° | 179.7° |
| C9 | C10 | C11 | O15 | 177.7° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | BR16 | 179.1° | 180.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.1° |
| C9 | C10 | O15 | C20 | 28.4° | 4.8° |
| C10 | C9 | C14 | H46 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 1.2° | 0.0° |
| C14 | C9 | C10 | O15 | 176.3° | 180.0° |
| C9 | C14 | C13 | C12 | 1.4° | 0.1° |
| C9 | C14 | C13 | H46 | 180.0° | 179.9° |
| C9 | C14 | C13 | C23 | 175.0° | 179.9° |
| C10 | C11 | C12 | BR16 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | O15 | C20 | 149.2° | 175.2° |
| C11 | C10 | C9 | H44 | 178.8° | 179.7° |
| C10 | C11 | C12 | H45 | 179.7° | 179.9° |
| O15 | C10 | C11 | C12 | 176.5° | 180.0° |
| O15 | C10 | C11 | BR16 | 3.3° | 0.1° |
| C10 | O15 | C20 | C19 | 60.9° | 75.6° |
| C10 | O15 | C20 | C21 | 120.7° | 104.5° |
| O15 | C10 | C9 | H44 | 3.7° | 0.3° |
| C11 | C12 | C13 | H45 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.5° | 0.0° |
| C11 | C12 | C13 | C23 | 174.8° | 180.0° |
| BR16 | C11 | C12 | C13 | 179.6° | 180.0° |
| BR16 | C11 | C12 | H45 | 0.5° | 0.0° |
| C12 | C13 | C14 | C23 | 176.4° | 180.0° |
| C12 | C13 | C23 | N24 | 35.4° | 140.0° |
| C12 | C13 | C23 | C25 | 88.6° | 100.0° |
| C12 | C13 | C14 | H46 | 178.6° | 180.0° |
| C12 | C13 | C23 | H51 | 154.2° | 20.0° |
| C14 | C13 | C23 | N24 | 148.3° | 40.0° |
| C14 | C13 | C23 | C25 | 87.7° | 80.0° |
| C13 | C14 | C9 | H44 | 180.0° | 179.7° |
| C14 | C13 | C12 | H45 | 178.5° | 180.0° |
| C14 | C13 | C23 | H51 | 29.5° | 160.0° |
| C13 | C23 | N24 | C25 | 124.8° | 120.0° |
| C13 | C23 | N24 | H51 | 118.5° | 120.0° |
| C13 | C23 | C25 | H51 | 117.2° | 120.0° |
| C13 | C23 | N24 | C26 | 68.4° | 155.1° |
| C23 | C13 | C12 | H45 | 5.2° | 0.1° |
| C23 | C13 | C14 | H46 | 5.0° | 0.0° |
| C13 | C23 | N24 | H52 | 111.6° | 25.0° |
| C13 | C23 | C25 | H54 | 180.0° | 60.0° |
| C13 | C23 | C25 | H53 | 60.0° | 180.0° |
| C13 | C23 | C25 | H55 | 60.0° | 60.0° |
| O15 | C20 | C19 | C18 | 177.8° | 179.8° |
| O15 | C20 | C19 | C21 | 178.4° | 180.0° |
| O15 | C20 | C21 | C22 | 177.9° | 179.9° |
| O15 | C20 | C19 | H48 | 2.2° | 0.0° |
| O15 | C20 | C21 | H49 | 2.1° | 0.0° |
| C18 | C17 | C22 | H47 | 180.0° | 179.5° |
| C17 | C18 | C19 | C41 | 179.3° | 179.5° |
| C17 | C18 | C19 | C20 | 0.3° | 0.5° |
| C18 | C17 | C22 | C21 | 0.3° | 0.2° |
| C17 | C18 | C41 | O42 | 17.6° | 180.0° |
| C17 | C18 | C41 | O43 | 162.0° | 0.0° |
| C17 | C18 | C19 | H48 | 179.8° | 179.7° |
| C18 | C17 | C22 | H50 | 179.7° | 179.7° |
| C22 | C17 | C18 | C19 | 0.2° | 0.5° |
| C22 | C17 | C18 | C41 | 179.1° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.1° |
| C17 | C22 | C21 | H50 | 180.0° | 179.9° |
| C17 | C22 | C21 | H49 | 179.9° | 180.0° |
| C18 | C19 | C20 | H48 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.6° | 0.3° |
| C19 | C18 | C41 | O42 | 163.1° | 0.5° |
| C19 | C18 | C41 | O43 | 17.3° | 179.5° |
| C19 | C18 | C17 | H47 | 179.8° | 180.0° |
| C41 | C18 | C19 | C20 | 179.6° | 180.0° |
| C18 | C41 | O42 | O43 | 179.6° | 180.0° |
| C41 | C18 | C19 | H48 | 0.4° | 0.2° |
| C41 | C18 | C17 | H47 | 0.9° | 0.5° |
| C18 | C41 | O43 | H66 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H49 | 179.5° | 180.0° |
| C20 | C21 | C22 | H49 | 180.0° | 179.9° |
| C21 | C20 | C19 | H48 | 179.4° | 180.0° |
| C20 | C21 | C22 | H50 | 179.9° | 180.0° |
| C21 | C22 | C17 | H47 | 179.7° | 179.7° |
| N24 | C23 | C25 | H51 | 117.1° | 120.0° |
| C23 | N24 | C26 | H52 | 180.0° | 179.9° |
| C23 | N24 | C26 | C27 | 177.8° | 180.0° |
| C23 | N24 | C26 | O28 | 1.9° | 0.1° |
| N24 | C23 | C25 | H54 | 54.4° | 180.0° |
| N24 | C23 | C25 | H53 | 65.6° | 60.0° |
| N24 | C23 | C25 | H55 | 174.4° | 60.0° |
| C25 | C23 | N24 | C26 | 166.8° | 84.9° |
| C25 | C23 | N24 | H52 | 13.2° | 95.0° |
| C23 | C25 | H54 | H53 | 120.0° | 120.0° |
| C23 | C25 | H54 | H55 | 120.0° | 120.0° |
| C23 | C25 | H53 | H55 | 120.0° | 120.0° |
| N24 | C26 | C27 | O28 | 179.7° | 179.9° |
| N24 | C26 | C27 | C29 | 62.4° | 180.0° |
| N24 | C26 | C27 | H56 | 57.8° | 59.9° |
| N24 | C26 | C27 | H57 | 177.2° | 60.1° |
| C26 | N24 | C23 | H51 | 50.1° | 35.0° |
| C26 | C27 | C29 | H56 | 120.3° | 120.0° |
| C26 | C27 | C29 | H57 | 120.3° | 119.9° |
| C26 | C27 | C29 | N30 | 152.0° | 180.0° |
| C26 | C27 | C29 | O31 | 26.0° | 0.0° |
| C26 | C27 | H56 | H57 | 119.1° | 119.9° |
| C27 | C26 | N24 | H52 | 2.3° | 0.1° |
| O28 | C26 | C27 | C29 | 117.8° | 0.0° |
| O28 | C26 | C27 | H56 | 121.9° | 120.0° |
| O28 | C26 | C27 | H57 | 2.5° | 120.0° |
| O28 | C26 | N24 | H52 | 178.0° | 180.0° |
| C27 | C29 | N30 | O31 | 178.0° | 180.0° |
| C27 | C29 | N30 | C32 | 178.9° | 175.7° |
| C29 | C27 | H56 | H57 | 119.1° | 120.0° |
| C27 | C29 | N30 | H58 | 1.1° | 4.4° |
| C29 | N30 | C32 | H58 | 180.0° | 180.0° |
| C29 | N30 | C32 | C33 | 140.0° | 144.8° |
| C29 | N30 | C32 | C37 | 35.7° | 35.4° |
| N30 | C29 | C27 | H56 | 31.7° | 60.0° |
| N30 | C29 | C27 | H57 | 87.7° | 60.1° |
| O31 | C29 | N30 | C32 | 0.9° | 4.3° |
| O31 | C29 | C27 | H56 | 146.3° | 120.0° |
| O31 | C29 | C27 | H57 | 94.3° | 120.0° |
| O31 | C29 | N30 | H58 | 179.1° | 175.6° |
| N30 | C32 | C33 | C37 | 175.8° | 179.8° |
| N30 | C32 | C33 | C34 | 173.8° | 179.7° |
| N30 | C32 | C37 | C36 | 173.9° | 179.7° |
| N30 | C32 | C33 | H59 | 6.2° | 0.2° |
| N30 | C32 | C37 | H62 | 6.1° | 0.2° |
| C32 | C33 | C34 | H59 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.2° | 0.1° |
| C33 | C32 | C37 | C36 | 1.8° | 0.0° |
| C32 | C33 | C34 | H60 | 179.8° | 180.0° |
| C33 | C32 | N30 | H58 | 40.0° | 35.3° |
| C33 | C32 | C37 | H62 | 178.2° | 180.0° |
| C37 | C32 | C33 | C34 | 2.0° | 0.1° |
| C32 | C37 | C36 | C35 | 0.2° | 0.0° |
| C32 | C37 | C36 | H62 | 180.0° | 180.0° |
| C37 | C32 | C33 | H59 | 178.0° | 180.0° |
| C37 | C32 | N30 | H58 | 144.3° | 144.5° |
| C32 | C37 | C36 | H61 | 179.8° | 179.9° |
| C33 | C34 | C35 | H60 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 1.8° | 0.1° |
| C33 | C34 | C35 | C38 | 176.6° | 180.0° |
| C34 | C35 | C36 | C38 | 178.4° | 179.9° |
| C34 | C35 | C36 | C37 | 2.0° | 0.1° |
| C34 | C35 | C38 | N39 | 12.0° | 180.0° |
| C34 | C35 | C38 | N40 | 168.3° | 0.1° |
| C35 | C34 | C33 | H59 | 179.8° | 180.0° |
| C34 | C35 | C36 | H61 | 178.0° | 179.9° |
| C35 | C36 | C37 | H61 | 180.0° | 180.0° |
| C36 | C35 | C38 | N39 | 166.3° | 0.1° |
| C36 | C35 | C38 | N40 | 13.4° | 180.0° |
| C36 | C35 | C34 | H60 | 178.2° | 180.0° |
| C35 | C36 | C37 | H62 | 179.8° | 180.0° |
| C38 | C35 | C36 | C37 | 176.3° | 180.0° |
| C35 | C38 | N39 | N40 | 179.7° | 179.9° |
| C38 | C35 | C34 | H60 | 3.4° | 0.1° |
| C38 | C35 | C36 | H61 | 3.7° | 0.0° |
| C35 | C38 | N39 | H63 | 179.7° | 0.1° |
| C35 | C38 | N39 | H64 | 0.3° | 180.0° |
| C35 | C38 | N40 | H65 | 179.7° | 180.0° |
| C38 | N39 | H63 | H64 | 180.0° | 179.9° |
| N39 | C38 | N40 | H65 | 0.0° | 0.0° |
| N40 | C38 | N39 | H63 | 0.0° | 180.0° |
| N40 | C38 | N39 | H64 | 180.0° | 0.1° |
| O42 | C41 | O43 | H66 | 0.0° | 0.0° |
| H44 | C9 | C14 | H46 | 0.0° | 0.4° |
| H49 | C21 | C22 | H50 | 0.1° | 0.1° |
| H50 | C22 | C17 | H47 | 0.3° | 0.3° |
| H59 | C33 | C34 | H60 | 0.2° | 0.0° |
| H51 | C23 | N24 | H52 | 129.9° | 145.1° |
| H51 | C23 | C25 | H54 | 62.7° | 60.0° |
| H51 | C23 | C25 | H53 | 177.2° | 60.0° |
| H51 | C23 | C25 | H55 | 57.2° | 179.9° |
| H54 | C25 | H53 | H55 | 120.0° | 120.0° |
| H61 | C36 | C37 | H62 | 0.2° | 0.0° |
