1QU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.50Å | |
| C9 | C10 | sing | 1.55Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C6 | sing | 1.54Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.54Å | 1.56Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| C20 | C31 | sing | 1.51Å | 1.55Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C27 | sing | 1.53Å | 1.55Å | |
| N2 | C11 | sing | 1.35Å | 1.37Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | |
| O4 | C5 | doub | 1.22Å | 1.22Å | |
| N3 | C27 | sing | 1.46Å | 1.47Å | |
| N3 | C26 | sing | 1.35Å | 1.34Å | |
| C27 | C28 | sing | 1.53Å | 1.50Å | |
| C5 | C33 | sing | 1.41Å | 1.39Å | |
| O3 | C28 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C12 | C26 | sing | 1.47Å | 1.55Å | |
| C12 | C13 | sing | 1.42Å | 1.40Å | |
| C26 | O2 | doub | 1.22Å | 1.22Å | |
| C33 | C13 | doub | 1.36Å | 1.41Å | |
| C33 | N1 | sing | 1.40Å | 1.31Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C29 | N4 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N4 | C30 | sing | 1.47Å | 1.50Å | |
| F1 | C32 | sing | 1.40Å | 1.31Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| F3 | C32 | sing | 1.40Å | 1.33Å | |
| C2 | C3 | sing | 1.55Å | 1.56Å | |
| C32 | F2 | sing | 1.40Å | 1.32Å | |
| C32 | C16 | sing | 1.51Å | 1.59Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C14 | sing | 1.51Å | 1.57Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| O3 | H28 | sing | 0.97Å | 0.95Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| N4 | H31 | sing | 1.01Å | 1.00Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 103.8° | 104.1° |
| C8 | C9 | C10 | 105.3° | 102.8° |
| C9 | C8 | H11 | 110.8° | 110.5° |
| C9 | C8 | H12 | 110.8° | 110.5° |
| C8 | C9 | H13 | 110.5° | 110.8° |
| C8 | C9 | H14 | 110.5° | 110.7° |
| C8 | C7 | C6 | 105.0° | 106.7° |
| C8 | C7 | H9 | 110.6° | 110.0° |
| C8 | C7 | H10 | 110.6° | 110.1° |
| C7 | C8 | H11 | 110.8° | 110.5° |
| C7 | C8 | H12 | 110.9° | 110.5° |
| C9 | C10 | C6 | 101.9° | 104.2° |
| C10 | C9 | H13 | 110.5° | 110.8° |
| C10 | C9 | H14 | 110.5° | 110.7° |
| C9 | C10 | H15 | 111.3° | 110.5° |
| C9 | C10 | H16 | 111.3° | 110.5° |
| C25 | C24 | C23 | 120.6° | 120.0° |
| C24 | C25 | C20 | 121.5° | 120.0° |
| C25 | C24 | H25 | 119.7° | 120.0° |
| C24 | C25 | H26 | 119.2° | 120.0° |
| C24 | C23 | C22 | 119.0° | 120.0° |
| C24 | C23 | H24 | 120.5° | 120.0° |
| C23 | C24 | H25 | 119.7° | 120.0° |
| C25 | C20 | C31 | 120.2° | 120.0° |
| C25 | C20 | C21 | 118.0° | 120.0° |
| C20 | C25 | H26 | 119.3° | 120.0° |
| C10 | C6 | C7 | 107.4° | 106.6° |
| C10 | C6 | N2 | 112.0° | 110.0° |
| C10 | C6 | H8 | 108.7° | 110.0° |
| C6 | C10 | H15 | 111.3° | 110.5° |
| C6 | C10 | H16 | 111.3° | 110.5° |
| C23 | C22 | C21 | 120.3° | 120.0° |
| C23 | C22 | H23 | 119.8° | 120.0° |
| C22 | C23 | H24 | 120.5° | 120.0° |
| C7 | C6 | N2 | 110.5° | 110.1° |
| C7 | C6 | H8 | 108.4° | 110.1° |
| C6 | C7 | H9 | 110.6° | 110.0° |
| C6 | C7 | H10 | 110.5° | 110.0° |
| C6 | N2 | C11 | 122.7° | 119.5° |
| C6 | N2 | C5 | 116.5° | 119.4° |
| N2 | C6 | H8 | 109.7° | 110.1° |
| C31 | C20 | C21 | 121.8° | 120.0° |
| C20 | C31 | C27 | 111.7° | 109.4° |
| C20 | C31 | H20 | 108.9° | 109.5° |
| C20 | C31 | H21 | 108.9° | 109.4° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | H22 | 119.7° | 120.0° |
| C22 | C21 | H22 | 119.7° | 120.0° |
| C21 | C22 | H23 | 119.9° | 120.0° |
| C31 | C27 | N3 | 108.3° | 109.5° |
| C31 | C27 | C28 | 109.9° | 109.4° |
| C31 | C27 | H19 | 106.2° | 109.5° |
| C27 | C31 | H20 | 108.9° | 109.5° |
| C27 | C31 | H21 | 108.9° | 109.5° |
| C11 | N2 | C5 | 120.8° | 121.1° |
| N2 | C11 | C12 | 121.5° | 120.6° |
| N2 | C11 | H17 | 119.3° | 119.7° |
| N2 | C5 | O4 | 117.4° | 119.8° |
| N2 | C5 | C33 | 120.0° | 120.4° |
| C11 | C12 | C26 | 118.7° | 120.2° |
| C11 | C12 | C13 | 118.8° | 119.5° |
| C12 | C11 | H17 | 119.2° | 119.7° |
| O4 | C5 | C33 | 122.6° | 119.8° |
| C27 | N3 | C26 | 122.7° | 120.0° |
| N3 | C27 | C28 | 117.9° | 109.4° |
| C27 | N3 | H18 | 118.6° | 120.0° |
| N3 | C27 | H19 | 107.1° | 109.5° |
| N3 | C26 | C12 | 116.0° | 120.0° |
| N3 | C26 | O2 | 122.9° | 120.0° |
| C26 | N3 | H18 | 118.7° | 119.9° |
| C27 | C28 | O3 | 108.4° | 109.5° |
| C27 | C28 | C29 | 112.4° | 109.4° |
| C28 | C27 | H19 | 106.8° | 109.5° |
| C27 | C28 | H27 | 109.4° | 109.5° |
| C5 | C33 | C13 | 120.5° | 119.3° |
| C5 | C33 | N1 | 116.1° | 120.3° |
| O3 | C28 | C29 | 107.4° | 109.5° |
| O3 | C28 | H27 | 110.4° | 109.5° |
| C28 | O3 | H28 | 109.5° | 114.0° |
| C28 | C29 | N4 | 108.0° | 109.5° |
| C29 | C28 | H27 | 109.0° | 109.5° |
| C28 | C29 | H29 | 109.8° | 109.5° |
| C28 | C29 | H30 | 109.8° | 109.5° |
| C26 | C12 | C13 | 122.4° | 120.2° |
| C12 | C26 | O2 | 119.0° | 120.0° |
| C12 | C13 | C33 | 118.4° | 119.0° |
| C12 | C13 | H7 | 120.8° | 120.5° |
| C13 | C33 | N1 | 123.4° | 120.3° |
| C33 | C13 | H7 | 120.8° | 120.5° |
| C33 | N1 | C1 | 123.3° | 124.4° |
| C33 | N1 | C4 | 123.6° | 124.3° |
| O1 | C1 | N1 | 127.6° | 125.0° |
| O1 | C1 | C2 | 122.0° | 124.9° |
| C29 | N4 | C30 | 111.2° | 111.0° |
| N4 | C29 | H29 | 109.9° | 109.5° |
| N4 | C29 | H30 | 109.8° | 109.5° |
| C29 | N4 | H31 | 109.0° | 111.0° |
| C1 | N1 | C4 | 113.0° | 111.4° |
| N1 | C1 | C2 | 110.4° | 110.1° |
| N1 | C4 | C3 | 104.7° | 105.5° |
| N1 | C4 | H5 | 110.7° | 110.4° |
| N1 | C4 | H6 | 110.7° | 110.1° |
| C1 | C2 | C3 | 104.0° | 104.2° |
| C1 | C2 | H1 | 110.8° | 110.5° |
| C1 | C2 | H2 | 110.8° | 110.5° |
| N4 | C30 | C14 | 108.0° | 109.5° |
| C30 | N4 | H31 | 109.0° | 111.0° |
| N4 | C30 | H33 | 109.8° | 109.5° |
| N4 | C30 | H34 | 109.9° | 109.5° |
| F1 | C32 | F3 | 108.2° | 109.5° |
| F1 | C32 | F2 | 107.9° | 109.5° |
| F1 | C32 | C16 | 105.2° | 109.5° |
| C4 | C3 | C2 | 106.3° | 101.8° |
| C4 | C3 | H3 | 110.2° | 111.0° |
| C4 | C3 | H4 | 110.3° | 111.0° |
| C3 | C4 | H5 | 110.6° | 110.2° |
| C3 | C4 | H6 | 110.6° | 110.2° |
| F3 | C32 | F2 | 105.2° | 109.5° |
| F3 | C32 | C16 | 114.6° | 109.5° |
| C3 | C2 | H1 | 110.8° | 110.5° |
| C3 | C2 | H2 | 110.8° | 110.5° |
| C2 | C3 | H3 | 110.3° | 110.9° |
| C2 | C3 | H4 | 110.3° | 110.9° |
| F2 | C32 | C16 | 115.4° | 109.5° |
| C32 | C16 | C15 | 121.6° | 120.0° |
| C32 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | C14 | 122.3° | 120.0° |
| C15 | C16 | C17 | 117.2° | 120.0° |
| C16 | C15 | H35 | 118.9° | 120.0° |
| C15 | C14 | C30 | 121.9° | 120.0° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C14 | C15 | H35 | 118.8° | 120.0° |
| C30 | C14 | C19 | 118.4° | 120.0° |
| C14 | C30 | H33 | 109.8° | 109.4° |
| C14 | C30 | H34 | 109.8° | 109.5° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | H38 | 119.4° | 120.0° |
| C14 | C19 | C18 | 117.8° | 120.0° |
| C14 | C19 | H36 | 121.1° | 120.0° |
| C17 | C18 | C19 | 121.9° | 120.0° |
| C17 | C18 | H37 | 119.1° | 120.0° |
| C18 | C17 | H38 | 119.5° | 120.0° |
| C18 | C19 | H36 | 121.1° | 120.0° |
| C19 | C18 | H37 | 119.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 110.6° |
| H3 | C3 | H4 | 109.5° | 110.9° |
| H5 | C4 | H6 | 109.5° | 110.3° |
| H9 | C7 | H10 | 109.5° | 110.0° |
| H11 | C8 | H12 | 109.5° | 110.6° |
| H13 | C9 | H14 | 109.5° | 110.8° |
| H15 | C10 | H16 | 109.5° | 110.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H33 | C30 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H11 | 119.1° | 118.6° |
| C9 | C8 | C7 | H12 | 119.1° | 118.6° |
| C8 | C9 | C10 | H13 | 119.3° | 118.4° |
| C8 | C9 | C10 | H14 | 119.3° | 118.3° |
| C8 | C9 | C10 | C6 | 38.1° | 38.0° |
| C9 | C8 | C7 | C6 | 25.6° | 23.6° |
| C9 | C8 | C7 | H9 | 144.8° | 95.7° |
| C9 | C8 | C7 | H10 | 93.7° | 143.0° |
| C9 | C8 | H11 | H12 | 122.6° | 122.6° |
| C8 | C9 | H13 | H14 | 121.9° | 123.3° |
| C8 | C9 | C10 | H15 | 156.8° | 80.7° |
| C8 | C9 | C10 | H16 | 80.7° | 156.7° |
| C7 | C8 | C9 | C10 | 40.6° | 38.0° |
| C8 | C7 | C6 | C10 | 2.4° | 0.0° |
| C8 | C7 | C6 | H9 | 119.3° | 119.3° |
| C8 | C7 | C6 | H10 | 119.3° | 119.3° |
| C8 | C7 | C6 | N2 | 124.9° | 119.2° |
| C8 | C7 | C6 | H8 | 114.9° | 119.3° |
| C8 | C7 | H9 | H10 | 122.1° | 121.4° |
| C7 | C8 | H11 | H12 | 122.6° | 122.7° |
| C7 | C8 | C9 | H13 | 78.7° | 80.4° |
| C7 | C8 | C9 | H14 | 160.0° | 156.2° |
| C9 | C10 | C6 | H15 | 118.8° | 118.7° |
| C9 | C10 | C6 | H16 | 118.8° | 118.7° |
| C9 | C10 | C6 | C7 | 21.7° | 23.6° |
| C9 | C10 | C6 | N2 | 99.9° | 95.6° |
| C9 | C10 | C6 | H8 | 138.7° | 143.0° |
| C10 | C9 | C8 | H11 | 78.4° | 156.6° |
| C10 | C9 | C8 | H12 | 159.7° | 80.7° |
| C10 | C9 | H13 | H14 | 121.9° | 123.3° |
| C9 | C10 | H15 | H16 | 123.5° | 122.6° |
| C25 | C24 | C23 | H25 | 180.0° | 179.5° |
| C24 | C25 | C20 | H26 | 180.0° | 179.5° |
| C25 | C24 | C23 | C22 | 1.1° | 0.2° |
| C24 | C25 | C20 | C31 | 178.8° | 179.7° |
| C24 | C25 | C20 | C21 | 1.4° | 0.5° |
| C25 | C24 | C23 | H24 | 178.9° | 179.8° |
| C23 | C24 | C25 | C20 | 2.5° | 0.5° |
| C24 | C23 | C22 | H24 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 1.4° | 0.1° |
| C24 | C23 | C22 | H23 | 178.6° | 180.0° |
| C23 | C24 | C25 | H26 | 177.4° | 180.0° |
| C25 | C20 | C31 | C21 | 179.8° | 179.8° |
| C25 | C20 | C21 | C22 | 1.1° | 0.2° |
| C25 | C20 | C31 | C27 | 134.8° | 90.2° |
| C25 | C20 | C31 | H20 | 104.9° | 149.8° |
| C25 | C20 | C31 | H21 | 14.4° | 29.7° |
| C25 | C20 | C21 | H22 | 178.8° | 179.7° |
| C20 | C25 | C24 | H25 | 177.5° | 180.0° |
| C10 | C6 | C7 | N2 | 122.5° | 119.2° |
| C10 | C6 | C7 | H8 | 117.3° | 119.3° |
| C10 | C6 | N2 | H8 | 120.8° | 121.4° |
| C10 | C6 | N2 | C11 | 64.2° | 57.9° |
| C10 | C6 | N2 | C5 | 115.2° | 122.4° |
| C10 | C6 | C7 | H9 | 121.7° | 119.3° |
| C10 | C6 | C7 | H10 | 116.9° | 119.3° |
| C6 | C10 | C9 | H13 | 81.3° | 80.4° |
| C6 | C10 | C9 | H14 | 157.4° | 156.2° |
| C6 | C10 | H15 | H16 | 123.5° | 122.6° |
| C23 | C22 | C21 | C20 | 2.6° | 0.0° |
| C23 | C22 | C21 | H23 | 180.0° | 180.0° |
| C23 | C22 | C21 | H22 | 177.4° | 180.0° |
| C22 | C23 | C24 | H25 | 178.9° | 179.7° |
| C7 | C6 | N2 | H8 | 119.4° | 121.5° |
| C7 | C6 | N2 | C11 | 55.5° | 59.2° |
| C7 | C6 | N2 | C5 | 125.0° | 120.4° |
| C6 | C7 | H9 | H10 | 122.0° | 121.4° |
| C6 | C7 | C8 | H11 | 93.5° | 142.3° |
| C6 | C7 | C8 | H12 | 144.6° | 95.0° |
| C7 | C6 | C10 | H15 | 140.4° | 95.1° |
| C7 | C6 | C10 | H16 | 97.1° | 142.3° |
| C6 | N2 | C11 | C5 | 179.4° | 179.6° |
| C6 | N2 | C11 | C12 | 177.6° | 180.0° |
| C6 | N2 | C5 | O4 | 2.4° | 0.3° |
| C6 | N2 | C5 | C33 | 179.2° | 179.8° |
| N2 | C6 | C7 | H9 | 115.8° | 0.1° |
| N2 | C6 | C7 | H10 | 5.6° | 121.4° |
| N2 | C6 | C10 | H15 | 18.9° | 145.6° |
| N2 | C6 | C10 | H16 | 141.3° | 23.0° |
| C6 | N2 | C11 | H17 | 2.4° | 0.3° |
| C31 | C20 | C21 | C22 | 178.7° | 180.0° |
| C20 | C31 | C27 | H20 | 120.3° | 120.0° |
| C20 | C31 | C27 | H21 | 120.3° | 119.9° |
| C20 | C31 | C27 | N3 | 43.3° | 65.0° |
| C20 | C31 | C27 | C28 | 173.3° | 175.0° |
| C20 | C31 | C27 | H19 | 71.5° | 55.0° |
| C20 | C31 | H20 | H21 | 119.0° | 120.0° |
| C31 | C20 | C21 | H22 | 1.4° | 0.0° |
| C31 | C20 | C25 | H26 | 1.2° | 0.3° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C31 | C27 | 45.1° | 90.0° |
| C21 | C20 | C31 | H20 | 75.3° | 30.0° |
| C21 | C20 | C31 | H21 | 165.4° | 150.0° |
| C20 | C21 | C22 | H23 | 177.4° | 180.0° |
| C21 | C20 | C25 | H26 | 178.6° | 180.0° |
| C21 | C22 | C23 | H24 | 178.5° | 180.0° |
| C31 | C27 | N3 | C28 | 125.5° | 119.9° |
| C31 | C27 | N3 | H19 | 114.2° | 120.0° |
| C31 | C27 | N3 | C26 | 127.2° | 85.0° |
| C31 | C27 | C28 | H19 | 114.8° | 120.0° |
| C31 | C27 | C28 | O3 | 49.9° | 55.0° |
| C31 | C27 | C28 | C29 | 168.4° | 65.0° |
| C31 | C27 | N3 | H18 | 52.8° | 95.0° |
| C27 | C31 | H20 | H21 | 119.0° | 120.0° |
| C31 | C27 | C28 | H27 | 70.5° | 175.0° |
| N2 | C11 | C12 | H17 | 180.0° | 179.7° |
| C11 | N2 | C5 | O4 | 177.0° | 180.0° |
| C11 | N2 | C5 | C33 | 1.4° | 0.1° |
| N2 | C11 | C12 | C26 | 179.5° | 180.0° |
| N2 | C11 | C12 | C13 | 3.9° | 0.6° |
| C11 | N2 | C6 | H8 | 175.0° | 179.3° |
| C5 | N2 | C11 | C12 | 3.0° | 0.4° |
| N2 | C5 | O4 | C33 | 178.4° | 179.9° |
| N2 | C5 | C33 | C13 | 0.8° | 0.1° |
| N2 | C5 | C33 | N1 | 177.7° | 179.8° |
| C5 | N2 | C6 | H8 | 5.6° | 1.1° |
| C5 | N2 | C11 | H17 | 177.0° | 179.9° |
| C11 | C12 | C26 | N3 | 40.0° | 180.0° |
| C11 | C12 | C26 | C13 | 175.4° | 179.4° |
| C11 | C12 | C26 | O2 | 155.7° | 0.0° |
| C11 | C12 | C13 | C33 | 3.2° | 0.6° |
| C11 | C12 | C13 | H7 | 176.7° | 179.5° |
| O4 | C5 | C33 | C13 | 177.5° | 180.0° |
| O4 | C5 | C33 | N1 | 0.6° | 0.3° |
| C27 | N3 | C26 | H18 | 180.0° | 180.0° |
| N3 | C27 | C28 | H19 | 120.5° | 120.1° |
| N3 | C27 | C28 | O3 | 174.6° | 65.0° |
| N3 | C27 | C28 | C29 | 66.9° | 175.0° |
| C27 | N3 | C26 | C12 | 175.9° | 180.0° |
| C27 | N3 | C26 | O2 | 20.5° | 0.0° |
| N3 | C27 | C31 | H20 | 163.6° | 55.0° |
| N3 | C27 | C31 | H21 | 77.1° | 175.0° |
| N3 | C27 | C28 | H27 | 54.2° | 55.1° |
| C26 | N3 | C27 | C28 | 107.3° | 155.0° |
| N3 | C26 | C12 | O2 | 164.3° | 180.0° |
| N3 | C26 | C12 | C13 | 135.4° | 0.6° |
| C26 | N3 | C27 | H19 | 13.0° | 35.0° |
| C27 | C28 | O3 | C29 | 121.6° | 120.0° |
| C27 | C28 | O3 | H27 | 119.8° | 120.0° |
| C27 | C28 | C29 | H27 | 121.4° | 119.9° |
| C27 | C28 | C29 | N4 | 167.5° | 175.0° |
| C28 | C27 | N3 | H18 | 72.7° | 24.9° |
| C28 | C27 | C31 | H20 | 66.4° | 65.0° |
| C28 | C27 | C31 | H21 | 53.0° | 55.1° |
| C27 | C28 | O3 | H28 | 180.0° | 60.0° |
| C27 | C28 | C29 | H29 | 72.7° | 55.0° |
| C27 | C28 | C29 | H30 | 47.8° | 65.0° |
| C5 | C33 | C13 | C12 | 1.8° | 0.4° |
| C5 | C33 | C13 | N1 | 176.6° | 179.7° |
| C5 | C33 | N1 | C1 | 64.1° | 173.4° |
| C5 | C33 | N1 | C4 | 112.8° | 6.8° |
| C5 | C33 | C13 | H7 | 178.2° | 179.8° |
| O3 | C28 | C29 | H27 | 119.5° | 120.0° |
| O3 | C28 | C29 | N4 | 48.5° | 65.0° |
| O3 | C28 | C27 | H19 | 64.9° | 175.0° |
| O3 | C28 | C29 | H29 | 168.2° | 175.0° |
| O3 | C28 | C29 | H30 | 71.3° | 55.0° |
| C28 | C29 | N4 | H29 | 119.7° | 120.0° |
| C28 | C29 | N4 | H30 | 119.7° | 120.0° |
| C28 | C29 | N4 | C30 | 165.6° | 180.0° |
| C29 | C28 | C27 | H19 | 53.6° | 55.0° |
| C29 | C28 | O3 | H28 | 58.5° | 60.0° |
| C28 | C29 | H29 | H30 | 120.7° | 120.0° |
| C28 | C29 | N4 | H31 | 45.4° | 56.0° |
| C26 | C12 | C13 | C33 | 178.6° | 180.0° |
| C26 | C12 | C13 | H7 | 1.3° | 0.1° |
| C26 | C12 | C11 | H17 | 0.5° | 0.3° |
| C12 | C26 | N3 | H18 | 4.1° | 0.0° |
| C13 | C12 | C26 | O2 | 28.9° | 179.4° |
| C12 | C13 | C33 | H7 | 180.0° | 179.9° |
| C12 | C13 | C33 | N1 | 178.4° | 180.0° |
| C13 | C12 | C11 | H17 | 176.1° | 179.7° |
| O2 | C26 | N3 | H18 | 159.5° | 180.0° |
| C13 | C33 | N1 | C1 | 112.7° | 6.9° |
| C13 | C33 | N1 | C4 | 70.4° | 172.9° |
| C33 | N1 | C1 | O1 | 0.7° | 0.5° |
| C33 | N1 | C1 | C4 | 177.2° | 179.8° |
| C33 | N1 | C1 | C2 | 177.4° | 179.8° |
| C33 | N1 | C4 | C3 | 174.6° | 163.2° |
| C33 | N1 | C4 | H5 | 66.1° | 44.1° |
| C33 | N1 | C4 | H6 | 55.4° | 77.9° |
| N1 | C33 | C13 | H7 | 1.6° | 0.1° |
| O1 | C1 | N1 | C2 | 178.1° | 179.7° |
| O1 | C1 | N1 | C4 | 177.9° | 179.7° |
| O1 | C1 | C2 | C3 | 174.1° | 163.8° |
| O1 | C1 | C2 | H1 | 55.0° | 45.1° |
| O1 | C1 | C2 | H2 | 66.8° | 77.5° |
| C29 | N4 | C30 | H31 | 120.2° | 124.0° |
| C29 | N4 | C30 | C14 | 78.9° | 180.0° |
| N4 | C29 | C28 | H27 | 71.1° | 55.0° |
| N4 | C29 | H29 | H30 | 120.7° | 120.0° |
| C29 | N4 | C30 | H33 | 161.4° | 60.1° |
| C29 | N4 | C30 | H34 | 40.9° | 60.0° |
| C1 | N1 | C4 | C3 | 8.2° | 16.6° |
| N1 | C1 | C2 | C3 | 7.7° | 16.5° |
| N1 | C1 | C2 | H1 | 126.8° | 135.2° |
| N1 | C1 | C2 | H2 | 111.5° | 102.2° |
| C1 | N1 | C4 | H5 | 111.0° | 135.7° |
| C1 | N1 | C4 | H6 | 127.4° | 102.3° |
| C4 | N1 | C1 | C2 | 0.2° | 0.0° |
| N1 | C4 | C3 | H5 | 119.2° | 119.2° |
| N1 | C4 | C3 | H6 | 119.2° | 118.8° |
| N1 | C4 | C3 | C2 | 12.4° | 25.2° |
| N1 | C4 | C3 | H3 | 131.9° | 92.9° |
| N1 | C4 | C3 | H4 | 107.1° | 143.3° |
| N1 | C4 | H5 | H6 | 122.3° | 121.9° |
| C1 | C2 | C3 | C4 | 12.3° | 24.8° |
| C1 | C2 | C3 | H1 | 119.1° | 118.7° |
| C1 | C2 | C3 | H2 | 119.1° | 118.7° |
| C1 | C2 | H1 | H2 | 122.5° | 122.6° |
| C1 | C2 | C3 | H3 | 131.7° | 93.3° |
| C1 | C2 | C3 | H4 | 107.3° | 143.0° |
| N4 | C30 | C14 | C15 | 48.0° | 89.7° |
| N4 | C30 | C14 | H33 | 119.8° | 119.9° |
| N4 | C30 | C14 | H34 | 119.8° | 120.0° |
| N4 | C30 | C14 | C19 | 131.5° | 89.9° |
| C30 | N4 | C29 | H29 | 74.6° | 60.0° |
| C30 | N4 | C29 | H30 | 45.9° | 60.0° |
| N4 | C30 | H33 | H34 | 120.7° | 120.0° |
| F1 | C32 | F3 | F2 | 115.1° | 120.0° |
| F1 | C32 | F3 | C16 | 117.1° | 120.0° |
| F1 | C32 | F2 | C16 | 117.3° | 120.0° |
| F1 | C32 | C16 | C15 | 70.8° | 30.0° |
| F1 | C32 | C16 | C17 | 106.4° | 150.0° |
| C4 | C3 | C2 | H3 | 119.5° | 118.1° |
| C4 | C3 | C2 | H4 | 119.5° | 118.2° |
| C4 | C3 | C2 | H1 | 131.4° | 143.5° |
| C4 | C3 | C2 | H2 | 106.8° | 93.9° |
| C4 | C3 | H3 | H4 | 121.5° | 123.9° |
| C3 | C4 | H5 | H6 | 122.2° | 121.9° |
| F3 | C32 | F2 | C16 | 127.3° | 120.0° |
| F3 | C32 | C16 | C15 | 48.0° | 150.0° |
| F3 | C32 | C16 | C17 | 134.8° | 30.0° |
| C3 | C2 | H1 | H2 | 122.6° | 122.7° |
| C2 | C3 | H3 | H4 | 121.5° | 123.7° |
| C2 | C3 | C4 | H5 | 106.8° | 144.4° |
| C2 | C3 | C4 | H6 | 131.6° | 93.6° |
| F2 | C32 | C16 | C15 | 170.4° | 90.0° |
| F2 | C32 | C16 | C17 | 12.4° | 90.0° |
| C32 | C16 | C15 | C17 | 177.4° | 180.0° |
| C32 | C16 | C15 | C14 | 179.9° | 180.0° |
| C32 | C16 | C17 | C18 | 180.0° | 179.8° |
| C32 | C16 | C15 | H35 | 0.1° | 0.0° |
| C32 | C16 | C17 | H38 | 0.0° | 0.0° |
| C16 | C15 | C14 | H35 | 180.0° | 180.0° |
| C16 | C15 | C14 | C30 | 179.2° | 180.0° |
| C16 | C15 | C14 | C19 | 1.3° | 0.3° |
| C15 | C16 | C17 | C18 | 2.7° | 0.3° |
| C15 | C16 | C17 | H38 | 177.3° | 180.0° |
| C15 | C14 | C30 | C19 | 179.4° | 179.6° |
| C14 | C15 | C16 | C17 | 2.7° | 0.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C15 | C14 | C30 | H33 | 71.8° | 150.3° |
| C15 | C14 | C30 | H34 | 167.8° | 30.3° |
| C15 | C14 | C19 | H36 | 179.8° | 179.7° |
| C30 | C14 | C19 | C18 | 179.2° | 180.0° |
| C14 | C30 | N4 | H31 | 41.4° | 56.1° |
| C14 | C30 | H33 | H34 | 120.6° | 120.0° |
| C30 | C14 | C15 | H35 | 0.8° | 0.0° |
| C30 | C14 | C19 | H36 | 0.7° | 0.0° |
| C16 | C17 | C18 | H38 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 1.2° | 0.2° |
| C17 | C16 | C15 | H35 | 177.3° | 180.0° |
| C16 | C17 | C18 | H37 | 178.8° | 179.8° |
| C14 | C19 | C18 | C17 | 0.3° | 0.1° |
| C14 | C19 | C18 | H36 | 180.0° | 180.0° |
| C19 | C14 | C30 | H33 | 108.8° | 30.0° |
| C19 | C14 | C30 | H34 | 11.7° | 150.1° |
| C19 | C14 | C15 | H35 | 178.7° | 179.7° |
| C14 | C19 | C18 | H37 | 179.7° | 179.9° |
| C17 | C18 | C19 | H37 | 180.0° | 180.0° |
| C17 | C18 | C19 | H36 | 179.8° | 180.0° |
| C19 | C18 | C17 | H38 | 178.8° | 180.0° |
| H1 | C2 | C3 | H3 | 109.2° | 25.3° |
| H1 | C2 | C3 | H4 | 11.8° | 98.4° |
| H2 | C2 | C3 | H3 | 12.6° | 148.0° |
| H2 | C2 | C3 | H4 | 133.6° | 24.3° |
| H3 | C3 | C4 | H5 | 12.6° | 26.3° |
| H3 | C3 | C4 | H6 | 108.9° | 148.3° |
| H4 | C3 | C4 | H5 | 133.6° | 97.5° |
| H4 | C3 | C4 | H6 | 12.1° | 24.5° |
| H8 | C6 | C7 | H9 | 4.4° | 121.4° |
| H8 | C6 | C7 | H10 | 125.8° | 0.1° |
| H8 | C6 | C10 | H15 | 102.5° | 24.2° |
| H8 | C6 | C10 | H16 | 20.0° | 98.4° |
| H9 | C7 | C8 | H11 | 25.8° | 22.9° |
| H9 | C7 | C8 | H12 | 96.1° | 145.6° |
| H10 | C7 | C8 | H11 | 147.2° | 98.4° |
| H10 | C7 | C8 | H12 | 25.4° | 24.3° |
| H11 | C8 | C9 | H13 | 162.2° | 38.2° |
| H11 | C8 | C9 | H14 | 40.9° | 85.1° |
| H12 | C8 | C9 | H13 | 40.4° | 160.9° |
| H12 | C8 | C9 | H14 | 80.9° | 37.6° |
| H13 | C9 | C10 | H15 | 37.5° | 160.9° |
| H13 | C9 | C10 | H16 | 159.9° | 38.3° |
| H14 | C9 | C10 | H15 | 83.9° | 37.5° |
| H14 | C9 | C10 | H16 | 38.6° | 85.1° |
| H18 | N3 | C27 | H19 | 167.0° | 145.0° |
| H19 | C27 | C31 | H20 | 48.8° | 175.0° |
| H19 | C27 | C31 | H21 | 168.2° | 64.9° |
| H19 | C27 | C28 | H27 | 174.7° | 65.0° |
| H22 | C21 | C22 | H23 | 2.6° | 0.0° |
| H23 | C22 | C23 | H24 | 1.4° | 0.0° |
| H24 | C23 | C24 | H25 | 1.1° | 0.2° |
| H25 | C24 | C25 | H26 | 2.6° | 0.5° |
| H27 | C28 | O3 | H28 | 60.2° | 180.0° |
| H27 | C28 | C29 | H29 | 48.7° | 65.0° |
| H27 | C28 | C29 | H30 | 169.2° | 175.0° |
| H29 | C29 | N4 | H31 | 165.1° | 176.0° |
| H30 | C29 | N4 | H31 | 74.4° | 64.0° |
| H31 | N4 | C30 | H33 | 78.4° | 176.0° |
| H31 | N4 | C30 | H34 | 161.1° | 64.0° |
| H36 | C19 | C18 | H37 | 0.3° | 0.0° |
| H37 | C18 | C17 | H38 | 1.2° | 0.0° |
