22X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | C25 | sing | 1.53Å | 1.54Å | |
| N1 | C10 | sing | 1.47Å | 1.50Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | |
| CL1 | C6 | sing | 1.74Å | 1.76Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C14 | sing | 1.47Å | 1.46Å | |
| N2 | C28 | sing | 1.47Å | 1.45Å | |
| O2 | C22 | doub | 1.22Å | 1.23Å | |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| N3 | C22 | sing | 1.35Å | 1.35Å | |
| O3 | C11 | doub | 1.21Å | 1.26Å | |
| C4 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C22 | sing | 1.35Å | 1.36Å | |
| N4 | C26 | sing | 1.47Å | 1.47Å | |
| N4 | C27 | sing | 1.47Å | 1.45Å | |
| C5 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C20 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C27 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.8° | 109.5° |
| O1 | C1 | C8 | 105.2° | 109.5° |
| O1 | C1 | C25 | 103.8° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C8 | 117.2° | 109.5° |
| C2 | C1 | C25 | 105.8° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C4 | 120.5° | 120.0° |
| C8 | C1 | C25 | 111.4° | 109.4° |
| C1 | C8 | C9 | 112.6° | 109.4° |
| C1 | C8 | H8 | 108.5° | 109.5° |
| C1 | C8 | H8A | 108.5° | 109.5° |
| C1 | C25 | C24 | 110.7° | 109.5° |
| C1 | C25 | C26 | 109.9° | 109.3° |
| C1 | C25 | H25 | 108.3° | 109.5° |
| C10 | N1 | C11 | 130.3° | 120.0° |
| N1 | C10 | C9 | 115.4° | 109.5° |
| C10 | N1 | HN1 | 114.8° | 119.9° |
| N1 | C10 | H10 | 107.5° | 109.4° |
| N1 | C10 | H10A | 107.5° | 109.5° |
| N1 | C11 | O3 | 127.4° | 120.0° |
| N1 | C11 | C12 | 115.4° | 120.0° |
| C11 | N1 | HN1 | 114.9° | 120.1° |
| CL1 | C6 | C4 | 116.1° | 120.0° |
| CL1 | C6 | C7 | 118.6° | 120.0° |
| C3 | C2 | C4 | 118.0° | 120.0° |
| C2 | C3 | C5 | 124.7° | 120.0° |
| C2 | C3 | H3 | 117.7° | 120.0° |
| C2 | C4 | C6 | 116.3° | 120.0° |
| C2 | C4 | H4 | 121.8° | 119.9° |
| C14 | N2 | C28 | 115.3° | 111.0° |
| N2 | C14 | C13 | 110.8° | 109.5° |
| C14 | N2 | HN2 | 107.6° | 111.1° |
| N2 | C14 | H14 | 109.0° | 109.4° |
| N2 | C14 | H14A | 109.0° | 109.5° |
| C28 | N2 | HN2 | 107.6° | 111.0° |
| N2 | C28 | H28 | 109.5° | 109.5° |
| N2 | C28 | H28A | 109.5° | 109.5° |
| N2 | C28 | H28B | 109.4° | 109.5° |
| O2 | C22 | N3 | 119.4° | 120.0° |
| O2 | C22 | N4 | 121.4° | 120.0° |
| C3 | C5 | C7 | 117.1° | 120.0° |
| C5 | C3 | H3 | 117.6° | 120.0° |
| C3 | C5 | H5 | 121.4° | 120.0° |
| C13 | N3 | C22 | 128.1° | 119.9° |
| N3 | C13 | C14 | 112.0° | 109.5° |
| N3 | C13 | C15 | 105.3° | 109.4° |
| C13 | N3 | HN3 | 116.0° | 120.1° |
| N3 | C13 | H13 | 110.0° | 109.5° |
| N3 | C22 | N4 | 119.2° | 120.0° |
| C22 | N3 | HN3 | 116.0° | 120.0° |
| O3 | C11 | C12 | 117.2° | 119.9° |
| C4 | C6 | C7 | 125.4° | 120.0° |
| C6 | C4 | H4 | 121.8° | 120.0° |
| C22 | N4 | C26 | 120.1° | 120.6° |
| C22 | N4 | C27 | 124.4° | 120.6° |
| C26 | N4 | C27 | 115.5° | 118.8° |
| N4 | C26 | C25 | 110.3° | 108.8° |
| N4 | C26 | H26 | 109.2° | 109.5° |
| N4 | C26 | H26A | 109.2° | 109.6° |
| N4 | C27 | C23 | 109.8° | 108.8° |
| N4 | C27 | H27 | 109.4° | 109.6° |
| N4 | C27 | H27A | 109.3° | 109.6° |
| C5 | C7 | C6 | 118.5° | 120.0° |
| C7 | C5 | H5 | 121.5° | 120.0° |
| C5 | C7 | H7 | 120.8° | 120.0° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| C8 | C9 | C10 | 106.5° | 109.4° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H8A | 108.4° | 109.5° |
| C8 | C9 | H9 | 110.5° | 109.5° |
| C8 | C9 | H9A | 110.5° | 109.5° |
| C10 | C9 | H9 | 110.4° | 109.5° |
| C10 | C9 | H9A | 110.4° | 109.5° |
| C9 | C10 | H10 | 107.5° | 109.5° |
| C9 | C10 | H10A | 107.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| C14 | C13 | C15 | 107.5° | 109.5° |
| C14 | C13 | H13 | 107.9° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C13 | C14 | H14A | 109.0° | 109.5° |
| C13 | C15 | C16 | 105.7° | 109.5° |
| C15 | C13 | H13 | 114.3° | 109.5° |
| C13 | C15 | H15 | 110.7° | 109.5° |
| C13 | C15 | H15A | 110.7° | 109.4° |
| C15 | C16 | C17 | 110.5° | 109.5° |
| C15 | C16 | C20 | 108.5° | 109.5° |
| C16 | C15 | H15 | 110.7° | 109.5° |
| C16 | C15 | H15A | 110.8° | 109.5° |
| C15 | C16 | H16 | 110.8° | 109.5° |
| C17 | C16 | C20 | 113.2° | 109.5° |
| C16 | C17 | C18 | 110.1° | 109.5° |
| C17 | C16 | H16 | 105.8° | 109.5° |
| C16 | C17 | H17 | 109.3° | 109.4° |
| C16 | C17 | H17A | 109.2° | 109.5° |
| C16 | C20 | C21 | 112.4° | 109.5° |
| C20 | C16 | H16 | 108.0° | 109.4° |
| C16 | C20 | H20 | 108.5° | 109.5° |
| C16 | C20 | H20A | 108.5° | 109.5° |
| C17 | C18 | C19 | 110.3° | 109.4° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | H18 | 109.2° | 109.5° |
| C17 | C18 | H18A | 109.2° | 109.5° |
| C18 | C19 | C21 | 112.7° | 109.5° |
| C19 | C18 | H18 | 109.2° | 109.4° |
| C19 | C18 | H18A | 109.2° | 109.5° |
| C18 | C19 | H19 | 108.4° | 109.5° |
| C18 | C19 | H19A | 108.4° | 109.5° |
| C19 | C21 | C20 | 114.1° | 109.5° |
| C21 | C19 | H19 | 108.4° | 109.4° |
| C21 | C19 | H19A | 108.4° | 109.4° |
| C19 | C21 | H21 | 107.9° | 109.5° |
| C19 | C21 | H21A | 108.0° | 109.5° |
| C21 | C20 | H20 | 108.5° | 109.5° |
| C21 | C20 | H20A | 108.5° | 109.4° |
| C20 | C21 | H21 | 108.0° | 109.5° |
| C20 | C21 | H21A | 108.0° | 109.5° |
| C24 | C23 | C27 | 110.2° | 109.3° |
| C23 | C24 | C25 | 108.9° | 109.4° |
| C24 | C23 | H23 | 109.2° | 109.5° |
| C24 | C23 | H23A | 109.2° | 109.5° |
| C23 | C24 | H24 | 109.6° | 109.4° |
| C23 | C24 | H24A | 109.7° | 109.4° |
| C27 | C23 | H23 | 109.2° | 109.4° |
| C27 | C23 | H23A | 109.2° | 109.7° |
| C23 | C27 | H27 | 109.3° | 109.6° |
| C23 | C27 | H27A | 109.4° | 109.6° |
| C24 | C25 | C26 | 109.3° | 109.4° |
| C25 | C24 | H24 | 109.7° | 109.4° |
| C25 | C24 | H24A | 109.6° | 109.7° |
| C24 | C25 | H25 | 108.9° | 109.5° |
| C26 | C25 | H25 | 109.7° | 109.7° |
| C25 | C26 | H26 | 109.2° | 109.6° |
| C25 | C26 | H26A | 109.2° | 109.6° |
| H8 | C8 | H8A | 110.4° | 109.5° |
| H9 | C9 | H9A | 108.5° | 109.5° |
| H10 | C10 | H10A | 111.3° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.9° | 109.5° |
| H15 | C15 | H15A | 108.2° | 109.5° |
| H17 | C17 | H17A | 109.7° | 109.5° |
| H18 | C18 | H18A | 109.8° | 109.5° |
| H19 | C19 | H19A | 110.5° | 109.5° |
| H20 | C20 | H20A | 110.5° | 109.5° |
| H21 | C21 | H21A | 110.9° | 109.5° |
| H23 | C23 | H23A | 109.7° | 109.5° |
| H24 | C24 | H24A | 109.3° | 109.4° |
| H26 | C26 | H26A | 109.7° | 109.7° |
| H27 | C27 | H27A | 109.6° | 109.7° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.4° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C8 | 122.4° | 120.0° |
| O1 | C1 | C2 | C25 | 112.8° | 120.0° |
| O1 | C1 | C8 | C25 | 111.8° | 120.0° |
| O1 | C1 | C2 | C3 | 171.5° | 30.0° |
| O1 | C1 | C2 | C4 | 3.1° | 150.3° |
| O1 | C1 | C8 | C9 | 73.6° | 60.0° |
| O1 | C1 | C25 | C24 | 64.3° | 60.0° |
| O1 | C1 | C25 | C26 | 56.5° | 59.8° |
| O1 | C1 | C8 | H8 | 46.4° | 60.0° |
| O1 | C1 | C8 | H8A | 166.3° | 180.0° |
| O1 | C1 | C25 | H25 | 176.4° | 179.9° |
| C2 | C1 | C8 | C25 | 122.0° | 120.0° |
| C1 | C2 | C3 | C4 | 174.7° | 179.8° |
| C1 | C2 | C3 | C5 | 175.3° | 180.0° |
| C1 | C2 | C4 | C6 | 176.4° | 180.0° |
| C2 | C1 | C8 | C9 | 52.6° | 60.0° |
| C2 | C1 | C25 | C24 | 54.6° | 60.0° |
| C2 | C1 | C25 | C26 | 175.4° | 179.8° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 4.7° | 0.0° |
| C1 | C2 | C4 | H4 | 3.6° | 0.1° |
| C2 | C1 | C8 | H8 | 172.6° | 180.0° |
| C2 | C1 | C8 | H8A | 67.4° | 60.0° |
| C2 | C1 | C25 | H25 | 64.7° | 60.0° |
| C8 | C1 | C2 | C3 | 66.1° | 90.0° |
| C8 | C1 | C2 | C4 | 119.3° | 89.7° |
| C1 | C8 | C9 | H8 | 120.0° | 120.0° |
| C1 | C8 | C9 | H8A | 120.0° | 120.0° |
| C1 | C8 | C9 | C10 | 165.5° | NaN° |
| C8 | C1 | C25 | C24 | 177.0° | 180.0° |
| C8 | C1 | C25 | C26 | 56.2° | 60.2° |
| C8 | C1 | O1 | HO1 | 51.1° | 60.0° |
| C1 | C8 | H8 | H8A | 118.7° | 120.0° |
| C1 | C8 | C9 | H9 | 45.5° | 60.0° |
| C1 | C8 | C9 | H9A | 74.5° | 60.0° |
| C8 | C1 | C25 | H25 | 63.7° | 59.9° |
| C25 | C1 | C2 | C3 | 58.7° | 150.0° |
| C25 | C1 | C2 | C4 | 115.8° | 30.2° |
| C1 | C25 | C26 | N4 | 178.1° | 174.5° |
| C25 | C1 | C8 | C9 | 174.6° | 180.0° |
| C1 | C25 | C24 | C23 | 179.6° | 178.7° |
| C1 | C25 | C24 | C26 | 121.2° | 119.7° |
| C1 | C25 | C24 | H25 | 118.9° | 120.1° |
| C1 | C25 | C26 | H25 | 119.0° | 120.0° |
| C25 | C1 | O1 | HO1 | 66.0° | 59.9° |
| C25 | C1 | C8 | H8 | 65.4° | 60.0° |
| C25 | C1 | C8 | H8A | 54.6° | 60.0° |
| C1 | C25 | C24 | H24 | 59.7° | 58.8° |
| C1 | C25 | C24 | H24A | 60.4° | 61.3° |
| C1 | C25 | C26 | H26 | 58.1° | 54.8° |
| C1 | C25 | C26 | H26A | 61.9° | 65.6° |
| C10 | N1 | C11 | HN1 | 180.0° | 179.9° |
| C10 | N1 | C11 | O3 | 179.9° | 0.1° |
| N1 | C10 | C9 | C8 | 179.2° | 180.0° |
| N1 | C10 | C9 | H10 | 120.0° | 120.0° |
| N1 | C10 | C9 | H10A | 120.0° | 120.0° |
| C10 | N1 | C11 | C12 | 2.1° | 180.0° |
| N1 | C10 | C9 | H9 | 59.2° | 60.0° |
| N1 | C10 | C9 | H9A | 60.8° | 60.0° |
| N1 | C10 | H10 | H10A | 117.5° | 120.0° |
| N1 | C11 | O3 | C12 | 177.8° | 179.9° |
| C11 | N1 | C10 | C9 | 74.5° | 180.0° |
| C11 | N1 | C10 | H10 | 165.5° | 60.0° |
| C11 | N1 | C10 | H10A | 45.5° | 60.0° |
| N1 | C11 | C12 | H12 | 178.0° | 60.0° |
| N1 | C11 | C12 | H12A | 58.1° | 180.0° |
| N1 | C11 | C12 | H12B | 62.0° | 59.9° |
| CL1 | C6 | C4 | C2 | 178.3° | 180.0° |
| CL1 | C6 | C4 | C7 | 179.8° | 180.0° |
| CL1 | C6 | C7 | C5 | 179.3° | 179.7° |
| CL1 | C6 | C4 | H4 | 1.7° | 0.0° |
| CL1 | C6 | C7 | H7 | 0.7° | 0.0° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C2 | C4 | C6 | 1.7° | 0.3° |
| C2 | C3 | C5 | C7 | 0.4° | 0.0° |
| C3 | C2 | C4 | H4 | 178.3° | 179.7° |
| C2 | C3 | C5 | H5 | 179.6° | 180.0° |
| C4 | C2 | C3 | C5 | 0.6° | 0.3° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C7 | 1.9° | 0.0° |
| C4 | C2 | C3 | H3 | 179.4° | 179.7° |
| C14 | N2 | C28 | HN2 | 120.0° | 124.0° |
| N2 | C14 | C13 | N3 | 63.8° | 55.0° |
| N2 | C14 | C13 | H14 | 120.0° | 120.0° |
| N2 | C14 | C13 | H14A | 120.0° | 120.0° |
| N2 | C14 | C13 | C15 | 179.0° | 175.0° |
| N2 | C14 | C13 | H13 | 57.3° | 65.0° |
| N2 | C14 | H14 | H14A | 119.5° | 120.0° |
| C14 | N2 | C28 | H28 | 180.0° | 59.9° |
| C14 | N2 | C28 | H28A | 60.0° | 60.0° |
| C14 | N2 | C28 | H28B | 60.0° | 180.0° |
| C28 | N2 | C14 | C13 | 178.8° | 180.0° |
| C28 | N2 | C14 | H14 | 58.8° | 60.1° |
| C28 | N2 | C14 | H14A | 61.2° | 60.0° |
| N2 | C28 | H28 | H28A | 120.0° | 120.0° |
| N2 | C28 | H28 | H28B | 120.0° | 120.1° |
| N2 | C28 | H28A | H28B | 120.0° | 120.0° |
| O2 | C22 | N3 | C13 | 2.6° | 5.2° |
| O2 | C22 | N3 | N4 | 179.6° | 180.0° |
| O2 | C22 | N4 | C26 | 0.7° | 5.1° |
| O2 | C22 | N4 | C27 | 179.5° | 175.2° |
| O2 | C22 | N3 | HN3 | 177.4° | 174.8° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C6 | 0.3° | 0.3° |
| C3 | C5 | C7 | H7 | 179.7° | 180.0° |
| C13 | N3 | C22 | HN3 | 180.0° | 180.0° |
| C13 | N3 | C22 | N4 | 177.1° | 174.8° |
| N3 | C13 | C14 | C15 | 115.2° | 119.9° |
| N3 | C13 | C14 | H13 | 121.1° | 120.1° |
| N3 | C13 | C15 | H13 | 120.8° | 120.0° |
| N3 | C13 | C15 | C16 | 54.2° | 65.0° |
| N3 | C13 | C14 | H14 | 56.2° | 64.9° |
| N3 | C13 | C14 | H14A | 176.2° | 175.0° |
| N3 | C13 | C15 | H15 | 65.8° | 55.0° |
| N3 | C13 | C15 | H15A | 174.3° | 175.0° |
| N3 | C22 | N4 | C26 | 178.9° | 175.0° |
| N3 | C22 | N4 | C27 | 0.9° | 4.7° |
| C22 | N3 | C13 | C14 | 60.6° | 85.0° |
| C22 | N3 | C13 | C15 | 55.9° | 155.0° |
| C22 | N3 | C13 | H13 | 179.5° | 35.0° |
| O3 | C11 | N1 | HN1 | 0.1° | 180.0° |
| O3 | C11 | C12 | H12 | 0.0° | 120.1° |
| O3 | C11 | C12 | H12A | 120.0° | 0.0° |
| O3 | C11 | C12 | H12B | 120.0° | 120.0° |
| C4 | C6 | C7 | C5 | 0.9° | 0.3° |
| C4 | C6 | C7 | H7 | 179.1° | 180.0° |
| C22 | N4 | C26 | C27 | 179.8° | 179.7° |
| C22 | N4 | C27 | C23 | 124.8° | 126.4° |
| C22 | N4 | C26 | C25 | 123.7° | 126.4° |
| N4 | C22 | N3 | HN3 | 3.0° | 5.2° |
| C22 | N4 | C26 | H26 | 116.3° | 113.9° |
| C22 | N4 | C26 | H26A | 3.7° | 6.5° |
| C22 | N4 | C27 | H27 | 4.8° | 6.6° |
| C22 | N4 | C27 | H27A | 115.2° | 113.9° |
| C26 | N4 | C27 | C23 | 55.0° | 53.4° |
| N4 | C26 | C25 | C24 | 56.5° | 54.7° |
| N4 | C26 | C25 | H26 | 120.0° | 119.7° |
| N4 | C26 | C25 | H26A | 120.0° | 119.8° |
| N4 | C26 | C25 | H25 | 62.9° | 65.4° |
| N4 | C26 | H26 | H26A | 119.6° | 120.4° |
| C26 | N4 | C27 | H27 | 175.0° | 173.1° |
| C26 | N4 | C27 | H27A | 65.0° | 66.4° |
| N4 | C27 | C23 | C24 | 55.5° | 54.6° |
| N4 | C27 | C23 | H27 | 120.0° | 119.8° |
| N4 | C27 | C23 | H27A | 120.0° | 119.8° |
| C27 | N4 | C26 | C25 | 56.1° | 53.4° |
| N4 | C27 | C23 | H23 | 175.5° | 174.5° |
| N4 | C27 | C23 | H23A | 64.5° | 65.4° |
| C27 | N4 | C26 | H26 | 63.9° | 66.4° |
| C27 | N4 | C26 | H26A | 176.1° | 173.2° |
| N4 | C27 | H27 | H27A | 119.9° | 120.4° |
| C5 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C5 | C3 | H3 | 179.6° | 180.0° |
| C7 | C6 | C4 | H4 | 178.1° | 180.0° |
| C6 | C7 | C5 | H5 | 179.7° | 179.7° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C9 | C8 | H8 | H8A | 118.7° | 120.0° |
| C8 | C9 | H9 | H9A | 121.2° | 120.0° |
| C8 | C9 | C10 | H10 | 59.2° | 60.0° |
| C8 | C9 | C10 | H10A | 60.8° | 60.0° |
| C9 | C10 | N1 | HN1 | 105.5° | 0.1° |
| C10 | C9 | C8 | H8 | 74.5° | 60.0° |
| C10 | C9 | C8 | H8A | 45.5° | 60.0° |
| C10 | C9 | H9 | H9A | 121.2° | 120.0° |
| C9 | C10 | H10 | H10A | 117.6° | 120.0° |
| C12 | C11 | N1 | HN1 | 177.9° | 0.1° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 119.9° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C14 | C13 | C15 | H13 | 119.7° | 120.0° |
| C14 | C13 | C15 | C16 | 173.8° | 175.0° |
| C13 | C14 | N2 | HN2 | 58.8° | 56.0° |
| C14 | C13 | N3 | HN3 | 119.3° | 95.0° |
| C13 | C14 | H14 | H14A | 119.4° | 120.0° |
| C14 | C13 | C15 | H15 | 53.8° | 65.0° |
| C14 | C13 | C15 | H15A | 66.2° | 55.0° |
| C13 | C15 | C16 | H15 | 120.0° | 120.0° |
| C13 | C15 | C16 | H15A | 120.0° | 120.0° |
| C13 | C15 | C16 | C17 | 139.2° | 175.0° |
| C13 | C15 | C16 | C20 | 96.2° | 65.0° |
| C15 | C13 | N3 | HN3 | 124.1° | 25.0° |
| C15 | C13 | C14 | H14 | 59.0° | 55.0° |
| C15 | C13 | C14 | H14A | 61.0° | 65.0° |
| C13 | C15 | H15 | H15A | 121.5° | 119.9° |
| C13 | C15 | C16 | H16 | 22.2° | 55.0° |
| C15 | C16 | C17 | C20 | 121.9° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C20 | H16 | 120.1° | 120.0° |
| C15 | C16 | C17 | C18 | 170.6° | 180.0° |
| C15 | C16 | C20 | C21 | 114.5° | 180.0° |
| C16 | C15 | C13 | H13 | 66.5° | 55.0° |
| C16 | C15 | H15 | H15A | 121.5° | 120.0° |
| C15 | C16 | C17 | H17 | 69.4° | 60.0° |
| C15 | C16 | C17 | H17A | 50.6° | 60.0° |
| C15 | C16 | C20 | H20 | 5.4° | 60.0° |
| C15 | C16 | C20 | H20A | 125.5° | 60.0° |
| C17 | C16 | C20 | H16 | 116.8° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 64.6° | 60.0° |
| C17 | C16 | C20 | C21 | 8.5° | 60.0° |
| C17 | C16 | C15 | H15 | 19.2° | 55.0° |
| C17 | C16 | C15 | H15A | 100.8° | 65.0° |
| C16 | C17 | H17 | H17A | 119.7° | 120.0° |
| C16 | C17 | C18 | H18 | 55.3° | 59.9° |
| C16 | C17 | C18 | H18A | 175.4° | 180.0° |
| C17 | C16 | C20 | H20 | 128.5° | 60.0° |
| C17 | C16 | C20 | H20A | 111.4° | 180.0° |
| C20 | C16 | C17 | C18 | 48.7° | 60.0° |
| C16 | C20 | C21 | C19 | 52.5° | 60.0° |
| C16 | C20 | C21 | H20 | 120.0° | 120.0° |
| C16 | C20 | C21 | H20A | 120.0° | 120.0° |
| C20 | C16 | C15 | H15 | 143.8° | 175.0° |
| C20 | C16 | C15 | H15A | 23.8° | 55.0° |
| C20 | C16 | C17 | H17 | 168.7° | 180.0° |
| C20 | C16 | C17 | H17A | 71.3° | 60.0° |
| C16 | C20 | H20 | H20A | 118.8° | 120.1° |
| C16 | C20 | C21 | H21 | 172.5° | 60.0° |
| C16 | C20 | C21 | H21A | 67.4° | 180.0° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 120.0° | 120.1° |
| C17 | C18 | C19 | C21 | 20.7° | 60.0° |
| C18 | C17 | C16 | H16 | 69.4° | 59.9° |
| C18 | C17 | H17 | H17A | 119.7° | 120.0° |
| C17 | C18 | H18 | H18A | 119.7° | 120.1° |
| C17 | C18 | C19 | H19 | 140.7° | 180.0° |
| C17 | C18 | C19 | H19A | 99.3° | 60.0° |
| C18 | C19 | C21 | H19 | 120.0° | 120.0° |
| C18 | C19 | C21 | H19A | 120.0° | 120.0° |
| C18 | C19 | C21 | C20 | 36.3° | 60.0° |
| C19 | C18 | C17 | H17 | 175.3° | 180.0° |
| C19 | C18 | C17 | H17A | 55.4° | 60.0° |
| C19 | C18 | H18 | H18A | 119.6° | 120.0° |
| C18 | C19 | H19 | H19A | 118.6° | 120.0° |
| C18 | C19 | C21 | H21 | 156.3° | 60.0° |
| C18 | C19 | C21 | H21A | 83.7° | 180.0° |
| C19 | C21 | C20 | H21 | 120.0° | 120.0° |
| C19 | C21 | C20 | H21A | 120.0° | 120.0° |
| C21 | C19 | C18 | H18 | 99.3° | 60.0° |
| C21 | C19 | C18 | H18A | 140.7° | 180.0° |
| C21 | C19 | H19 | H19A | 118.7° | 119.9° |
| C19 | C21 | C20 | H20 | 172.5° | 60.0° |
| C19 | C21 | C20 | H20A | 67.4° | 180.0° |
| C19 | C21 | H21 | H21A | 118.1° | 120.0° |
| C21 | C20 | C16 | H16 | 125.3° | 60.0° |
| C20 | C21 | C19 | H19 | 83.7° | 180.0° |
| C20 | C21 | C19 | H19A | 156.3° | 60.0° |
| C21 | C20 | H20 | H20A | 118.8° | 120.0° |
| C20 | C21 | H21 | H21A | 118.1° | 120.0° |
| C24 | C23 | C27 | H23 | 120.0° | 119.9° |
| C24 | C23 | C27 | H23A | 120.0° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 119.9° |
| C23 | C24 | C25 | H24A | 120.0° | 120.0° |
| C23 | C24 | C25 | C26 | 59.2° | 61.6° |
| C24 | C23 | H23 | H23A | 119.7° | 120.0° |
| C23 | C24 | H24 | H24A | 120.2° | 119.8° |
| C23 | C24 | C25 | H25 | 60.7° | 58.6° |
| C24 | C23 | C27 | H27 | 175.5° | 174.4° |
| C24 | C23 | C27 | H27A | 64.5° | 65.2° |
| C27 | C23 | C24 | C25 | 58.9° | 61.5° |
| C27 | C23 | H23 | H23A | 119.7° | 120.2° |
| C27 | C23 | C24 | H24 | 178.9° | 178.6° |
| C27 | C23 | C24 | H24A | 61.1° | 58.7° |
| C23 | C27 | H27 | H27A | 119.9° | 120.3° |
| C24 | C25 | C26 | H25 | 119.4° | 120.1° |
| C25 | C24 | C23 | H23 | 178.9° | 178.7° |
| C25 | C24 | C23 | H23A | 61.1° | 58.6° |
| C25 | C24 | H24 | H24A | 120.2° | 120.2° |
| C24 | C25 | C26 | H26 | 63.6° | 65.0° |
| C24 | C25 | C26 | H26A | 176.5° | 174.5° |
| C26 | C25 | C24 | H24 | 179.2° | 178.5° |
| C26 | C25 | C24 | H24A | 60.8° | 58.5° |
| C25 | C26 | H26 | H26A | 119.7° | 120.4° |
| HN1 | N1 | C10 | H10 | 14.5° | 120.1° |
| HN1 | N1 | C10 | H10A | 134.5° | 119.9° |
| HN2 | N2 | C14 | H14 | 61.2° | 64.0° |
| HN2 | N2 | C14 | H14A | 178.8° | 176.0° |
| HN2 | N2 | C28 | H28 | 60.0° | 176.0° |
| HN2 | N2 | C28 | H28A | 180.0° | 64.0° |
| HN2 | N2 | C28 | H28B | 60.0° | 56.0° |
| H3 | C3 | C5 | H5 | 0.4° | 0.0° |
| HN3 | N3 | C13 | H13 | 0.6° | 145.0° |
| H5 | C5 | C7 | H7 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 165.5° | 180.0° |
| H8 | C8 | C9 | H9A | 45.5° | 60.0° |
| H8A | C8 | C9 | H9 | 74.5° | 60.0° |
| H8A | C8 | C9 | H9A | 165.4° | 180.0° |
| H9 | C9 | C10 | H10 | 60.8° | 60.0° |
| H9 | C9 | C10 | H10A | 179.2° | 180.0° |
| H9A | C9 | C10 | H10 | 179.1° | 180.0° |
| H9A | C9 | C10 | H10A | 59.2° | 60.0° |
| H12 | C12 | H12A | H12B | 119.9° | 120.0° |
| H13 | C13 | C14 | H14 | 177.3° | 175.0° |
| H13 | C13 | C14 | H14A | 62.7° | 55.0° |
| H13 | C13 | C15 | H15 | 173.5° | 175.0° |
| H13 | C13 | C15 | H15A | 53.5° | 65.0° |
| H15 | C15 | C16 | H16 | 97.8° | 65.0° |
| H15A | C15 | C16 | H16 | 142.2° | 175.0° |
| H16 | C16 | C17 | H17 | 50.6° | 60.0° |
| H16 | C16 | C17 | H17A | 170.6° | NaN° |
| H16 | C16 | C20 | H20 | 114.7° | 180.0° |
| H16 | C16 | C20 | H20A | 5.4° | 60.0° |
| H17 | C17 | C18 | H18 | 64.7° | 60.0° |
| H17 | C17 | C18 | H18A | 55.4° | 60.0° |
| H17A | C17 | C18 | H18 | 175.3° | 180.0° |
| H17A | C17 | C18 | H18A | 64.6° | 60.0° |
| H18 | C18 | C19 | H19 | 20.7° | 60.0° |
| H18 | C18 | C19 | H19A | 140.7° | 180.0° |
| H18A | C18 | C19 | H19 | 99.3° | 60.0° |
| H18A | C18 | C19 | H19A | 20.7° | 60.0° |
| H19 | C19 | C21 | H21 | 36.3° | 60.0° |
| H19 | C19 | C21 | H21A | 156.3° | 60.0° |
| H19A | C19 | C21 | H21 | 83.7° | 180.0° |
| H19A | C19 | C21 | H21A | 36.3° | 60.0° |
| H20 | C20 | C21 | H21 | 67.5° | 180.0° |
| H20 | C20 | C21 | H21A | 52.5° | 60.0° |
| H20A | C20 | C21 | H21 | 52.5° | 60.0° |
| H20A | C20 | C21 | H21A | 172.6° | 60.0° |
| H23 | C23 | C24 | H24 | 61.1° | 58.8° |
| H23 | C23 | C24 | H24A | 58.9° | 61.1° |
| H23 | C23 | C27 | H27 | 64.5° | 65.8° |
| H23 | C23 | C27 | H27A | 55.5° | 54.7° |
| H23A | C23 | C24 | H24 | 58.9° | 61.3° |
| H23A | C23 | C24 | H24A | 178.9° | 178.9° |
| H23A | C23 | C27 | H27 | 55.5° | 54.3° |
| H23A | C23 | C27 | H27A | 175.5° | 174.8° |
| H24 | C24 | C25 | H25 | 59.3° | 61.3° |
| H24A | C24 | C25 | H25 | 179.3° | 178.7° |
| H25 | C25 | C26 | H26 | 177.1° | 174.9° |
| H25 | C25 | C26 | H26A | 57.1° | 54.4° |
| H28 | C28 | H28A | H28B | 120.0° | 119.9° |
