1IW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C1 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.40Å | |
| C2 | O18 | doub | 1.22Å | 1.23Å | |
| C3 | N7 | sing | 1.35Å | 1.40Å | |
| C3 | C8 | sing | 1.47Å | 1.47Å | |
| C3 | O22 | doub | 1.22Å | 1.22Å | |
| C4 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | N10 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C25 | sing | 1.32Å | 1.35Å | Aromatic |
| N6 | C16 | sing | 1.40Å | 1.44Å | |
| N7 | C17 | sing | 1.40Å | 1.43Å | |
| C8 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C21 | sing | 1.46Å | 1.44Å | Aromatic |
| N10 | C15 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | CL28 | sing | 1.74Å | 1.73Å | |
| C13 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | CL30 | sing | 1.74Å | 1.74Å | |
| C14 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| C16 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | N27 | sing | 1.39Å | 1.39Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| N27 | C32 | sing | 1.47Å | 1.45Å | |
| O31 | C33 | sing | 1.43Å | 1.42Å | |
| C32 | C33 | sing | 1.53Å | 1.50Å | |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C26 | H45 | sing | 1.08Å | 1.08Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| N10 | H36 | sing | 0.97Å | 1.00Å | |
| C12 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| N27 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| O31 | H48 | sing | 0.97Å | 0.95Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| C32 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 124.9° | 120.1° |
| C2 | C1 | C14 | 115.0° | 120.1° |
| C1 | C2 | N6 | 117.1° | 120.0° |
| C1 | C2 | O18 | 118.6° | 120.0° |
| C13 | C1 | C14 | 120.0° | 119.8° |
| C1 | C13 | C26 | 119.6° | 120.0° |
| C1 | C13 | CL30 | 123.1° | 120.0° |
| C1 | C14 | C17 | 119.3° | 119.8° |
| C1 | C14 | H38 | 120.4° | 120.1° |
| N6 | C2 | O18 | 124.3° | 120.0° |
| C2 | N6 | C16 | 122.1° | 120.0° |
| C2 | N6 | H34 | 118.9° | 120.0° |
| N7 | C3 | C8 | 114.9° | 120.0° |
| N7 | C3 | O22 | 122.1° | 120.0° |
| C3 | N7 | C17 | 127.4° | 120.0° |
| C3 | N7 | H35 | 116.3° | 120.0° |
| C8 | C3 | O22 | 123.0° | 120.0° |
| C3 | C8 | C12 | 116.6° | 120.1° |
| C3 | C8 | C23 | 123.2° | 120.1° |
| N5 | C4 | C9 | 125.4° | 120.0° |
| N5 | C4 | N10 | 126.3° | 133.1° |
| C4 | N5 | C25 | 114.6° | 121.7° |
| C9 | C4 | N10 | 108.3° | 106.9° |
| C4 | C9 | C20 | 118.2° | 119.5° |
| C4 | C9 | C21 | 107.0° | 106.3° |
| C4 | N10 | C15 | 108.1° | 110.1° |
| C4 | N10 | H36 | 125.9° | 125.0° |
| N5 | C25 | C16 | 124.5° | 121.5° |
| N5 | C25 | H44 | 117.8° | 119.3° |
| N6 | C16 | C25 | 118.1° | 120.4° |
| N6 | C16 | C20 | 122.7° | 120.4° |
| C16 | N6 | H34 | 119.0° | 120.0° |
| N7 | C17 | C14 | 121.7° | 120.0° |
| N7 | C17 | C29 | 118.8° | 120.0° |
| C17 | N7 | H35 | 116.3° | 120.0° |
| C12 | C8 | C23 | 120.2° | 119.8° |
| C8 | C12 | C11 | 119.1° | 120.0° |
| C8 | C12 | H37 | 120.5° | 120.0° |
| C8 | C23 | C24 | 120.7° | 120.0° |
| C8 | C23 | H42 | 119.6° | 120.0° |
| C20 | C9 | C21 | 134.8° | 134.2° |
| C9 | C20 | C16 | 118.2° | 118.0° |
| C9 | C20 | H40 | 120.9° | 121.0° |
| C9 | C21 | C15 | 107.1° | 106.9° |
| C9 | C21 | H41 | 126.5° | 126.6° |
| N10 | C15 | C21 | 109.5° | 109.9° |
| N10 | C15 | H39 | 125.2° | 125.1° |
| C15 | N10 | H36 | 126.0° | 125.0° |
| C12 | C11 | C19 | 122.9° | 120.0° |
| C12 | C11 | CL28 | 116.5° | 120.0° |
| C11 | C12 | H37 | 120.5° | 120.0° |
| C19 | C11 | CL28 | 120.5° | 119.9° |
| C11 | C19 | C24 | 117.1° | 120.1° |
| C11 | C19 | N27 | 120.6° | 119.9° |
| C26 | C13 | CL30 | 117.3° | 120.1° |
| C13 | C26 | C29 | 120.9° | 120.2° |
| C13 | C26 | H45 | 119.6° | 119.9° |
| C14 | C17 | C29 | 119.5° | 120.0° |
| C17 | C14 | H38 | 120.4° | 120.1° |
| C21 | C15 | H39 | 125.3° | 125.1° |
| C15 | C21 | H41 | 126.4° | 126.5° |
| C25 | C16 | C20 | 119.2° | 119.3° |
| C16 | C25 | H44 | 117.8° | 119.2° |
| C16 | C20 | H40 | 120.9° | 121.0° |
| C17 | C29 | C26 | 120.7° | 120.3° |
| C17 | C29 | H47 | 119.6° | 119.8° |
| C24 | C19 | N27 | 122.3° | 120.0° |
| C19 | C24 | C23 | 119.9° | 120.1° |
| C19 | C24 | H43 | 120.0° | 119.9° |
| C19 | N27 | C32 | 118.7° | 120.0° |
| C19 | N27 | H46 | 107.1° | 120.0° |
| C24 | C23 | H42 | 119.7° | 120.0° |
| C23 | C24 | H43 | 120.0° | 120.0° |
| C29 | C26 | H45 | 119.6° | 119.9° |
| C26 | C29 | H47 | 119.7° | 119.9° |
| N27 | C32 | C33 | 111.6° | 109.5° |
| C32 | N27 | H46 | 107.1° | 120.0° |
| N27 | C32 | H49 | 108.9° | 109.4° |
| N27 | C32 | H50 | 108.9° | 109.5° |
| O31 | C33 | C32 | 111.7° | 109.5° |
| C33 | O31 | H48 | 109.5° | 114.0° |
| O31 | C33 | H52 | 108.9° | 109.5° |
| O31 | C33 | H51 | 108.9° | 109.5° |
| C33 | C32 | H49 | 108.9° | 109.5° |
| C33 | C32 | H50 | 108.9° | 109.5° |
| C32 | C33 | H52 | 108.9° | 109.4° |
| C32 | C33 | H51 | 108.9° | 109.5° |
| H49 | C32 | H50 | 109.5° | 109.5° |
| H52 | C33 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | C14 | 176.8° | 180.0° |
| C1 | C2 | N6 | O18 | 178.0° | 180.0° |
| C1 | C2 | N6 | C16 | 179.3° | 175.3° |
| C2 | C1 | C13 | C26 | 178.3° | 180.0° |
| C2 | C1 | C13 | CL30 | 2.1° | 0.3° |
| C2 | C1 | C14 | C17 | 178.7° | 180.0° |
| C1 | C2 | N6 | H34 | 0.7° | 4.7° |
| C2 | C1 | C14 | H38 | 1.3° | 0.1° |
| C13 | C1 | C2 | N6 | 49.9° | 180.0° |
| C13 | C1 | C2 | O18 | 132.0° | 0.0° |
| C1 | C13 | C26 | CL30 | 179.6° | 179.8° |
| C13 | C1 | C14 | C17 | 1.6° | 0.0° |
| C1 | C13 | C26 | C29 | 1.1° | 0.2° |
| C1 | C13 | C26 | H45 | 178.9° | 179.7° |
| C13 | C1 | C14 | H38 | 178.4° | 180.0° |
| C14 | C1 | C2 | N6 | 133.2° | 0.0° |
| C14 | C1 | C2 | O18 | 44.9° | 179.9° |
| C1 | C14 | C17 | N7 | 179.0° | 179.7° |
| C14 | C1 | C13 | C26 | 1.5° | 0.0° |
| C14 | C1 | C13 | CL30 | 178.9° | 179.8° |
| C1 | C14 | C17 | H38 | 180.0° | 179.9° |
| C1 | C14 | C17 | C29 | 1.2° | 0.3° |
| C2 | N6 | C16 | H34 | 180.0° | 180.0° |
| C2 | N6 | C16 | C25 | 155.6° | 145.3° |
| C2 | N6 | C16 | C20 | 25.2° | 34.7° |
| O18 | C2 | N6 | C16 | 2.7° | 4.7° |
| O18 | C2 | N6 | H34 | 177.3° | 175.3° |
| N7 | C3 | C8 | O22 | 179.4° | 179.9° |
| C3 | N7 | C17 | H35 | 180.0° | 179.9° |
| N7 | C3 | C8 | C12 | 147.4° | 180.0° |
| N7 | C3 | C8 | C23 | 31.5° | 0.0° |
| C3 | N7 | C17 | C14 | 25.2° | 146.1° |
| C3 | N7 | C17 | C29 | 155.0° | 33.3° |
| C8 | C3 | N7 | C17 | 178.7° | 174.9° |
| C3 | C8 | C12 | C23 | 179.0° | 180.0° |
| C3 | C8 | C12 | C11 | 179.8° | 180.0° |
| C3 | C8 | C23 | C24 | 179.2° | 180.0° |
| C3 | C8 | C23 | H42 | 0.8° | 0.0° |
| C8 | C3 | N7 | H35 | 1.3° | 5.0° |
| C3 | C8 | C12 | H37 | 0.2° | 0.0° |
| O22 | C3 | N7 | C17 | 0.7° | 5.1° |
| O22 | C3 | C8 | C12 | 32.0° | 0.0° |
| O22 | C3 | C8 | C23 | 149.0° | 180.0° |
| O22 | C3 | N7 | H35 | 179.3° | 174.9° |
| N5 | C4 | C9 | N10 | 178.9° | 179.9° |
| N5 | C4 | C9 | C20 | 0.9° | 0.1° |
| N5 | C4 | C9 | C21 | 179.3° | 179.7° |
| N5 | C4 | N10 | C15 | 179.4° | 179.5° |
| C4 | N5 | C25 | C16 | 0.8° | 0.1° |
| C4 | N5 | C25 | H44 | 179.2° | 180.0° |
| N5 | C4 | N10 | H36 | 0.6° | 0.1° |
| C9 | C4 | N5 | C25 | 1.3° | 0.1° |
| C4 | C9 | C20 | C21 | 179.8° | 179.7° |
| C9 | C4 | N10 | C15 | 0.5° | 0.4° |
| C4 | C9 | C21 | C15 | 0.1° | 0.0° |
| C4 | C9 | C20 | C16 | 0.1° | 0.0° |
| C4 | C9 | C20 | H40 | 179.9° | 179.9° |
| C4 | C9 | C21 | H41 | 179.8° | 180.0° |
| C9 | C4 | N10 | H36 | 179.5° | 180.0° |
| N10 | C4 | N5 | C25 | 179.9° | 180.0° |
| N10 | C4 | C9 | C20 | 179.7° | 180.0° |
| N10 | C4 | C9 | C21 | 0.4° | 0.2° |
| C4 | N10 | C15 | H36 | 180.0° | 179.6° |
| C4 | N10 | C15 | C21 | 0.4° | 0.4° |
| C4 | N10 | C15 | H39 | 179.6° | 179.9° |
| N5 | C25 | C16 | N6 | 179.2° | 180.0° |
| N5 | C25 | C16 | H44 | 180.0° | 179.9° |
| N5 | C25 | C16 | C20 | 0.0° | 0.1° |
| N6 | C16 | C20 | C9 | 179.6° | 180.0° |
| N6 | C16 | C25 | C20 | 179.2° | 180.0° |
| N6 | C16 | C20 | H40 | 0.3° | 0.0° |
| N6 | C16 | C25 | H44 | 0.8° | 0.1° |
| N7 | C17 | C14 | C29 | 179.8° | 179.4° |
| N7 | C17 | C29 | C26 | 179.4° | 180.0° |
| N7 | C17 | C14 | H38 | 1.0° | 0.3° |
| N7 | C17 | C29 | H47 | 0.6° | 0.6° |
| C8 | C12 | C11 | H37 | 180.0° | 179.9° |
| C8 | C12 | C11 | C19 | 0.9° | 0.0° |
| C8 | C12 | C11 | CL28 | 179.5° | 179.7° |
| C12 | C8 | C23 | C24 | 0.3° | 0.0° |
| C12 | C8 | C23 | H42 | 179.7° | 180.0° |
| C23 | C8 | C12 | C11 | 0.8° | 0.0° |
| C8 | C23 | C24 | C19 | 0.2° | 0.0° |
| C8 | C23 | C24 | H42 | 180.0° | 180.0° |
| C8 | C23 | C24 | H43 | 179.8° | 180.0° |
| C23 | C8 | C12 | H37 | 179.2° | 180.0° |
| C20 | C9 | C21 | C15 | 180.0° | 179.7° |
| C9 | C20 | C16 | C25 | 0.4° | 0.0° |
| C9 | C20 | C16 | H40 | 180.0° | 179.9° |
| C20 | C9 | C21 | H41 | 0.0° | 0.3° |
| C9 | C21 | C15 | N10 | 0.2° | 0.3° |
| C9 | C21 | C15 | H41 | 180.0° | 179.9° |
| C21 | C9 | C20 | C16 | 179.8° | 179.6° |
| C9 | C21 | C15 | H39 | 179.8° | 180.0° |
| C21 | C9 | C20 | H40 | 0.3° | 0.4° |
| N10 | C15 | C21 | H39 | 180.0° | 179.7° |
| N10 | C15 | C21 | H41 | 179.8° | 179.8° |
| C12 | C11 | C19 | CL28 | 179.6° | 179.7° |
| C12 | C11 | C19 | C24 | 0.4° | 0.0° |
| C12 | C11 | C19 | N27 | 179.7° | 180.0° |
| C11 | C19 | C24 | N27 | 179.4° | 180.0° |
| C11 | C19 | C24 | C23 | 0.2° | 0.0° |
| C11 | C19 | N27 | C32 | 177.0° | 180.0° |
| C11 | C19 | C24 | H43 | 179.8° | 180.0° |
| C19 | C11 | C12 | H37 | 179.1° | 180.0° |
| C11 | C19 | N27 | H46 | 61.6° | 0.0° |
| CL28 | C11 | C19 | C24 | 179.9° | 179.7° |
| CL28 | C11 | C19 | N27 | 0.7° | 0.3° |
| CL28 | C11 | C12 | H37 | 0.5° | 0.2° |
| C13 | C26 | C29 | C17 | 0.7° | 0.5° |
| C13 | C26 | C29 | H45 | 180.0° | 180.0° |
| C13 | C26 | C29 | H47 | 179.3° | 180.0° |
| CL30 | C13 | C26 | C29 | 179.3° | 180.0° |
| CL30 | C13 | C26 | H45 | 0.7° | 0.0° |
| C14 | C17 | C29 | C26 | 0.7° | 0.6° |
| C14 | C17 | N7 | H35 | 154.8° | 34.0° |
| C14 | C17 | C29 | H47 | 179.3° | 180.0° |
| C21 | C15 | N10 | H36 | 179.6° | 180.0° |
| C25 | C16 | C20 | H40 | 179.5° | 179.9° |
| C25 | C16 | N6 | H34 | 24.5° | 34.7° |
| C20 | C16 | C25 | H44 | 180.0° | 179.9° |
| C20 | C16 | N6 | H34 | 154.7° | 145.3° |
| C17 | C29 | C26 | H47 | 180.0° | 179.4° |
| C17 | C29 | C26 | H45 | 179.3° | 179.4° |
| C29 | C17 | N7 | H35 | 25.1° | 146.6° |
| C29 | C17 | C14 | H38 | 178.8° | 179.7° |
| C19 | C24 | C23 | H43 | 180.0° | 180.0° |
| C24 | C19 | N27 | C32 | 3.7° | 0.0° |
| C19 | C24 | C23 | H42 | 179.8° | 180.0° |
| C24 | C19 | N27 | H46 | 117.7° | 180.0° |
| N27 | C19 | C24 | C23 | 179.2° | 180.0° |
| C19 | N27 | C32 | H46 | 121.3° | 180.0° |
| C19 | N27 | C32 | C33 | 111.8° | 180.0° |
| N27 | C19 | C24 | H43 | 0.8° | 0.0° |
| C19 | N27 | C32 | H49 | 127.9° | 60.0° |
| C19 | N27 | C32 | H50 | 8.5° | 60.0° |
| N27 | C32 | C33 | O31 | 71.3° | 65.0° |
| N27 | C32 | C33 | H49 | 120.3° | 120.0° |
| N27 | C32 | C33 | H50 | 120.3° | 120.0° |
| N27 | C32 | H49 | H50 | 119.0° | 120.0° |
| N27 | C32 | C33 | H52 | 49.1° | 55.0° |
| N27 | C32 | C33 | H51 | 168.4° | 175.0° |
| O31 | C33 | C32 | H52 | 120.3° | 120.0° |
| O31 | C33 | C32 | H51 | 120.3° | 120.0° |
| O31 | C33 | C32 | H49 | 49.1° | 55.0° |
| O31 | C33 | C32 | H50 | 168.4° | 175.0° |
| O31 | C33 | H52 | H51 | 119.0° | 120.1° |
| C33 | C32 | N27 | H46 | 9.5° | 0.0° |
| C32 | C33 | O31 | H48 | 180.0° | 179.9° |
| C33 | C32 | H49 | H50 | 119.0° | 120.0° |
| C32 | C33 | H52 | H51 | 119.0° | 120.0° |
| H39 | C15 | C21 | H41 | 0.2° | 0.1° |
| H39 | C15 | N10 | H36 | 0.4° | 0.3° |
| H42 | C23 | C24 | H43 | 0.2° | 0.1° |
| H45 | C26 | C29 | H47 | 0.7° | 0.0° |
| H46 | N27 | C32 | H49 | 110.8° | 120.0° |
| H46 | N27 | C32 | H50 | 129.8° | 120.0° |
| H48 | O31 | C33 | H52 | 59.7° | 60.0° |
| H48 | O31 | C33 | H51 | 59.7° | 60.0° |
| H49 | C32 | C33 | H52 | 169.4° | 175.0° |
| H49 | C32 | C33 | H51 | 71.3° | 65.1° |
| H50 | C32 | C33 | H52 | 71.2° | 65.0° |
| H50 | C32 | C33 | H51 | 48.1° | 54.9° |
