QWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | sing | 1.50Å | 1.51Å | |
| C25 | C24 | sing | 1.54Å | 1.52Å | |
| C26 | C27 | sing | 1.54Å | 1.51Å | |
| C27 | C28 | sing | 1.54Å | 1.51Å | |
| C24 | C23 | sing | 1.45Å | 1.50Å | |
| N1 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N1 | N | sing | 1.41Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| N | C19 | sing | 1.36Å | 1.32Å | Aromatic |
| C28 | C29 | sing | 1.50Å | 1.51Å | |
| N3 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C29 | C23 | sing | 1.54Å | 1.47Å | |
| C23 | N5 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.48Å | 1.46Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C18 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C | sing | 1.35Å | 1.34Å | |
| N5 | N4 | sing | 1.39Å | 1.33Å | |
| C | C1 | sing | 1.52Å | 1.51Å | |
| C21 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C14 | sing | 1.43Å | 1.41Å | |
| N4 | C4 | doub | 1.29Å | 1.26Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C1 | C4 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C22 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| N | H30 | sing | 0.97Å | 1.00Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.08Å | 1.08Å | |
| C20 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 115.5° | 108.5° |
| C25 | C26 | C27 | 118.7° | 112.5° |
| C26 | C25 | H24 | 107.9° | 109.7° |
| C26 | C25 | H25 | 107.9° | 109.7° |
| C25 | C26 | H26 | 107.1° | 108.9° |
| C25 | C26 | H27 | 107.1° | 108.9° |
| C25 | C24 | C23 | 114.9° | 112.4° |
| C25 | C24 | H22 | 108.1° | 108.9° |
| C25 | C24 | H23 | 108.1° | 108.8° |
| C24 | C25 | H24 | 107.9° | 109.6° |
| C24 | C25 | H25 | 107.9° | 109.6° |
| C26 | C27 | C28 | 116.9° | 112.8° |
| C27 | C26 | H26 | 107.1° | 108.9° |
| C27 | C26 | H27 | 107.1° | 108.9° |
| C26 | C27 | H35 | 107.6° | 108.9° |
| C26 | C27 | H36 | 107.6° | 108.8° |
| C27 | C28 | C29 | 115.4° | 112.6° |
| C28 | C27 | H35 | 107.6° | 108.9° |
| C28 | C27 | H36 | 107.6° | 108.7° |
| C27 | C28 | H37 | 108.0° | 108.8° |
| C27 | C28 | H38 | 108.0° | 108.8° |
| C24 | C23 | C29 | 118.1° | 112.3° |
| C24 | C23 | N5 | 116.6° | 108.9° |
| C24 | C23 | H21 | 101.9° | 108.9° |
| C23 | C24 | H22 | 108.1° | 108.9° |
| C23 | C24 | H23 | 108.1° | 108.9° |
| N2 | N1 | N | 110.9° | 106.9° |
| N1 | N2 | N3 | 106.2° | 110.4° |
| N1 | N | C19 | 106.0° | 105.2° |
| N1 | N | H30 | 127.0° | 127.4° |
| N2 | N3 | C19 | 108.9° | 110.5° |
| N | C19 | N3 | 107.9° | 107.0° |
| N | C19 | C18 | 125.9° | 126.4° |
| C19 | N | H30 | 127.0° | 127.4° |
| C28 | C29 | C23 | 114.6° | 108.5° |
| C28 | C29 | H28 | 108.2° | 109.6° |
| C28 | C29 | H29 | 108.1° | 109.8° |
| C29 | C28 | H37 | 108.0° | 108.9° |
| C29 | C28 | H38 | 108.0° | 108.9° |
| N3 | C19 | C18 | 126.1° | 126.5° |
| C29 | C23 | N5 | 112.5° | 108.9° |
| C29 | C23 | H21 | 102.1° | 108.9° |
| C23 | C29 | H28 | 108.2° | 109.6° |
| C23 | C29 | H29 | 108.2° | 109.6° |
| C23 | N5 | C | 129.3° | 124.4° |
| C23 | N5 | N4 | 113.6° | 124.3° |
| N5 | C23 | H21 | 102.2° | 108.9° |
| C19 | C18 | C20 | 121.3° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.1° |
| O | C | N5 | 128.7° | 127.3° |
| O | C | C1 | 128.2° | 127.3° |
| C20 | C18 | C17 | 118.8° | 119.8° |
| C18 | C20 | C21 | 120.8° | 119.9° |
| C18 | C20 | H34 | 119.6° | 120.1° |
| C18 | C17 | C16 | 120.6° | 119.9° |
| C18 | C17 | H33 | 119.7° | 120.0° |
| C20 | C21 | C15 | 119.6° | 120.1° |
| C20 | C21 | H19 | 120.2° | 120.0° |
| C21 | C20 | H34 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C17 | C16 | H18 | 120.0° | 120.0° |
| C16 | C17 | H33 | 119.7° | 120.0° |
| C | N5 | N4 | 117.1° | 111.3° |
| N5 | C | C1 | 103.2° | 105.3° |
| N5 | N4 | C4 | 107.7° | 112.7° |
| C | C1 | C2 | 112.1° | 110.7° |
| C | C1 | C4 | 99.7° | 103.7° |
| C | C1 | C3 | 109.2° | 110.6° |
| C21 | C15 | C16 | 120.3° | 120.1° |
| C21 | C15 | O3 | 132.5° | 120.0° |
| C15 | C21 | H19 | 120.2° | 119.9° |
| C16 | C15 | O3 | 107.2° | 119.9° |
| C15 | C16 | H18 | 120.1° | 119.9° |
| C15 | O3 | C14 | 118.9° | 116.9° |
| O3 | C14 | C13 | 105.0° | 109.4° |
| O3 | C14 | H16 | 110.6° | 109.5° |
| O3 | C14 | H17 | 110.6° | 109.5° |
| N4 | C4 | C1 | 112.0° | 107.0° |
| N4 | C4 | C5 | 117.9° | 126.5° |
| C14 | C13 | C12 | 109.8° | 109.4° |
| C14 | C13 | H14 | 109.4° | 109.5° |
| C14 | C13 | H15 | 109.4° | 109.5° |
| C13 | C14 | H16 | 110.6° | 109.4° |
| C13 | C14 | H17 | 110.6° | 109.5° |
| C2 | C1 | C4 | 112.1° | 110.6° |
| C2 | C1 | C3 | 111.2° | 110.5° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C13 | C12 | C11 | 110.8° | 109.4° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | H14 | 109.4° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C4 | C1 | C3 | 112.0° | 110.6° |
| C1 | C4 | C5 | 130.2° | 126.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.4° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C4 | C5 | C22 | 119.0° | 120.1° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C12 | C11 | O2 | 109.5° | 109.4° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| C12 | C11 | H31 | 109.5° | 109.4° |
| C12 | C11 | H32 | 109.5° | 109.5° |
| C5 | C22 | C10 | 120.8° | 119.9° |
| C22 | C5 | C6 | 119.2° | 119.8° |
| C5 | C22 | H20 | 119.6° | 120.1° |
| C22 | C10 | O2 | 121.8° | 120.0° |
| C22 | C10 | C8 | 119.9° | 120.0° |
| C10 | C22 | H20 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | C6 | H7 | 119.7° | 120.0° |
| C11 | O2 | C10 | 115.8° | 117.0° |
| O2 | C11 | H31 | 109.5° | 109.5° |
| O2 | C11 | H32 | 109.5° | 109.5° |
| O2 | C10 | C8 | 118.3° | 120.0° |
| C10 | C8 | C7 | 119.7° | 120.2° |
| C10 | C8 | O1 | 115.4° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | H7 | 119.7° | 120.0° |
| C6 | C7 | H8 | 120.1° | 120.0° |
| C7 | C8 | O1 | 124.8° | 119.9° |
| C8 | C7 | H8 | 120.1° | 119.9° |
| C8 | O1 | C9 | 117.6° | 117.0° |
| O1 | C9 | H9 | 109.5° | 109.5° |
| O1 | C9 | H10 | 109.5° | 109.5° |
| O1 | C9 | H11 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 108.9° |
| H24 | C25 | H25 | 109.4° | 109.8° |
| H26 | C26 | H27 | 109.5° | 108.8° |
| H28 | C29 | H29 | 109.4° | 109.7° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 108.7° |
| H37 | C28 | H38 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H24 | 120.9° | 119.7° |
| C26 | C25 | C24 | H25 | 120.9° | 119.7° |
| C25 | C26 | C27 | H26 | 121.3° | 120.7° |
| C25 | C26 | C27 | H27 | 121.3° | 120.8° |
| C25 | C26 | C27 | C28 | 73.9° | 41.8° |
| C26 | C25 | C24 | C23 | 17.3° | 80.0° |
| C26 | C25 | C24 | H22 | 138.0° | 159.2° |
| C26 | C25 | C24 | H23 | 103.5° | 40.7° |
| C26 | C25 | H24 | H25 | 117.2° | 120.6° |
| C25 | C26 | H26 | H27 | 115.8° | 118.5° |
| C25 | C26 | C27 | H35 | 165.0° | 79.2° |
| C25 | C26 | C27 | H36 | 47.1° | 162.5° |
| C24 | C25 | C26 | C27 | 76.4° | 94.2° |
| C25 | C24 | C23 | H22 | 120.8° | 120.8° |
| C25 | C24 | C23 | H23 | 120.8° | 120.6° |
| C25 | C24 | C23 | C29 | 57.9° | 62.0° |
| C25 | C24 | C23 | N5 | 163.3° | 177.3° |
| C25 | C24 | C23 | H21 | 53.0° | 58.7° |
| C25 | C24 | H22 | H23 | 117.5° | 118.5° |
| C24 | C25 | H24 | H25 | 117.2° | 120.4° |
| C24 | C25 | C26 | H26 | 44.9° | 145.1° |
| C24 | C25 | C26 | H27 | 162.2° | 26.6° |
| C26 | C27 | C28 | H35 | 121.1° | 121.0° |
| C26 | C27 | C28 | H36 | 121.1° | 120.8° |
| C26 | C27 | C28 | C29 | 48.3° | 41.6° |
| C27 | C26 | C25 | H24 | 44.5° | 25.5° |
| C27 | C26 | C25 | H25 | 162.7° | 146.1° |
| C27 | C26 | H26 | H27 | 115.8° | 118.6° |
| C26 | C27 | H35 | H36 | 116.6° | 118.4° |
| C26 | C27 | C28 | H37 | 72.6° | 162.4° |
| C26 | C27 | C28 | H38 | 169.1° | 79.1° |
| C27 | C28 | C29 | H37 | 120.9° | 120.8° |
| C27 | C28 | C29 | H38 | 120.9° | 120.7° |
| C27 | C28 | C29 | C23 | 60.3° | 94.2° |
| C28 | C27 | C26 | H26 | 47.4° | 162.5° |
| C28 | C27 | C26 | H27 | 164.7° | 79.0° |
| C27 | C28 | C29 | H28 | 178.9° | 25.5° |
| C27 | C28 | C29 | H29 | 60.4° | 146.0° |
| C28 | C27 | H35 | H36 | 116.6° | 118.3° |
| C27 | C28 | H37 | H38 | 117.3° | 118.4° |
| C24 | C23 | C29 | C28 | 90.0° | 80.0° |
| C24 | C23 | C29 | N5 | 140.4° | 120.7° |
| C24 | C23 | C29 | H21 | 110.7° | 120.7° |
| C24 | C23 | N5 | H21 | 110.1° | 118.6° |
| C24 | C23 | N5 | C | 79.7° | 118.6° |
| C24 | C23 | N5 | N4 | 97.7° | 61.3° |
| C23 | C24 | H22 | H23 | 117.5° | 118.6° |
| C23 | C24 | C25 | H24 | 103.6° | 39.7° |
| C23 | C24 | C25 | H25 | 138.2° | 160.3° |
| C24 | C23 | C29 | H28 | 149.2° | 39.7° |
| C24 | C23 | C29 | H29 | 30.7° | 160.1° |
| N2 | N1 | N | C19 | 0.4° | 0.0° |
| N1 | N2 | N3 | C19 | 0.5° | 0.4° |
| N2 | N1 | N | H30 | 179.6° | 179.7° |
| N | N1 | N2 | N3 | 0.1° | 0.3° |
| N1 | N | C19 | H30 | 180.0° | 179.7° |
| N1 | N | C19 | N3 | 0.7° | 0.2° |
| N1 | N | C19 | C18 | 179.9° | 179.7° |
| N2 | N3 | C19 | N | 0.8° | 0.4° |
| N2 | N3 | C19 | C18 | 179.8° | 179.6° |
| N | C19 | N3 | C18 | 179.4° | 180.0° |
| N | C19 | C18 | C20 | 172.5° | 180.0° |
| N | C19 | C18 | C17 | 2.6° | 0.1° |
| C28 | C29 | C23 | H28 | 120.8° | 119.7° |
| C28 | C29 | C23 | H29 | 120.7° | 119.9° |
| C28 | C29 | C23 | N5 | 129.6° | 159.2° |
| C28 | C29 | C23 | H21 | 20.7° | 40.7° |
| C28 | C29 | H28 | H29 | 117.6° | 120.6° |
| C29 | C28 | C27 | H35 | 169.3° | 162.6° |
| C29 | C28 | C27 | H36 | 72.8° | 79.1° |
| C29 | C28 | H37 | H38 | 117.3° | 118.5° |
| N3 | C19 | C18 | C20 | 6.8° | 0.0° |
| N3 | C19 | C18 | C17 | 178.1° | 179.8° |
| N3 | C19 | N | H30 | 179.3° | 180.0° |
| C29 | C23 | N5 | H21 | 108.8° | 118.6° |
| C29 | C23 | N5 | C | 61.4° | 118.7° |
| C29 | C23 | N5 | N4 | 121.3° | 61.5° |
| C29 | C23 | C24 | H22 | 62.9° | 177.3° |
| C29 | C23 | C24 | H23 | 178.7° | 58.7° |
| C23 | C29 | H28 | H29 | 117.7° | 120.4° |
| C23 | C29 | C28 | H37 | 60.5° | 145.0° |
| C23 | C29 | C28 | H38 | 178.8° | 26.5° |
| C23 | N5 | C | O | 2.0° | 0.1° |
| C23 | N5 | C | N4 | 177.3° | 179.9° |
| C23 | N5 | C | C1 | 177.4° | 179.9° |
| C23 | N5 | N4 | C4 | 179.2° | 179.9° |
| N5 | C23 | C24 | H22 | 75.9° | 56.6° |
| N5 | C23 | C24 | H23 | 42.5° | 62.0° |
| N5 | C23 | C29 | H28 | 8.8° | 81.0° |
| N5 | C23 | C29 | H29 | 109.7° | 39.4° |
| C19 | C18 | C20 | C17 | 175.1° | 179.9° |
| C19 | C18 | C20 | C21 | 174.7° | 180.0° |
| C19 | C18 | C17 | C16 | 174.1° | 179.8° |
| C18 | C19 | N | H30 | 0.2° | 0.0° |
| C19 | C18 | C17 | H33 | 5.9° | 0.1° |
| C19 | C18 | C20 | H34 | 5.4° | 0.1° |
| O | C | N5 | C1 | 179.4° | 180.0° |
| O | C | N5 | N4 | 175.2° | 180.0° |
| O | C | C1 | C2 | 56.9° | 61.4° |
| O | C | C1 | C4 | 175.7° | 180.0° |
| O | C | C1 | C3 | 66.8° | 61.4° |
| C18 | C20 | C21 | H34 | 180.0° | 179.8° |
| C20 | C18 | C17 | C16 | 1.2° | 0.1° |
| C18 | C20 | C21 | C15 | 0.4° | 0.5° |
| C18 | C20 | C21 | H19 | 179.6° | 179.9° |
| C20 | C18 | C17 | H33 | 178.8° | 180.0° |
| C17 | C18 | C20 | C21 | 0.5° | 0.1° |
| C18 | C17 | C16 | H33 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 1.0° | 0.1° |
| C18 | C17 | C16 | H18 | 179.0° | 179.7° |
| C17 | C18 | C20 | H34 | 179.5° | 180.0° |
| C20 | C21 | C15 | H19 | 180.0° | 179.5° |
| C20 | C21 | C15 | C16 | 0.6° | 0.5° |
| C20 | C21 | C15 | O3 | 177.2° | 179.5° |
| C17 | C16 | C15 | C21 | 0.0° | 0.2° |
| C17 | C16 | C15 | H18 | 180.0° | 179.8° |
| C17 | C16 | C15 | O3 | 178.4° | 179.8° |
| C | N5 | N4 | C4 | 3.1° | 0.0° |
| N5 | C | C1 | C2 | 123.7° | 118.6° |
| N5 | C | C1 | C4 | 4.8° | 0.0° |
| N5 | C | C1 | C3 | 112.7° | 118.6° |
| C | N5 | C23 | H21 | 170.2° | 0.1° |
| N4 | N5 | C | C1 | 5.3° | 0.0° |
| N5 | N4 | C4 | C1 | 0.7° | 0.0° |
| N5 | N4 | C4 | C5 | 179.6° | 180.0° |
| N4 | N5 | C23 | H21 | 12.5° | 180.0° |
| C | C1 | C4 | N4 | 3.6° | 0.0° |
| C | C1 | C2 | C4 | 111.2° | 114.3° |
| C | C1 | C2 | C3 | 122.6° | 122.8° |
| C | C1 | C4 | C3 | 115.4° | 118.6° |
| C | C1 | C4 | C5 | 176.7° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 174.3° |
| C | C1 | C2 | H2 | 60.0° | 65.6° |
| C | C1 | C2 | H3 | 60.0° | 54.4° |
| C | C1 | C3 | H4 | 180.0° | 54.3° |
| C | C1 | C3 | H5 | 60.0° | 65.7° |
| C | C1 | C3 | H6 | 60.0° | 174.3° |
| C21 | C15 | C16 | O3 | 178.3° | 180.0° |
| C21 | C15 | O3 | C14 | 3.4° | 0.0° |
| C21 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C21 | C20 | H34 | 179.6° | 179.7° |
| C16 | C15 | O3 | C14 | 178.5° | 180.0° |
| C16 | C15 | C21 | H19 | 179.3° | 180.0° |
| C15 | C16 | C17 | H33 | 179.1° | 180.0° |
| C15 | O3 | C14 | C13 | 178.4° | 179.9° |
| C15 | O3 | C14 | H16 | 59.1° | 60.0° |
| C15 | O3 | C14 | H17 | 62.3° | 60.0° |
| O3 | C15 | C16 | H18 | 1.6° | 0.0° |
| O3 | C15 | C21 | H19 | 2.8° | 0.0° |
| O3 | C14 | C13 | H16 | 119.3° | 120.0° |
| O3 | C14 | C13 | H17 | 119.3° | 120.1° |
| O3 | C14 | C13 | C12 | 158.2° | 180.0° |
| O3 | C14 | C13 | H14 | 81.8° | 60.0° |
| O3 | C14 | C13 | H15 | 38.1° | 60.0° |
| O3 | C14 | H16 | H17 | 122.1° | 120.1° |
| N4 | C4 | C1 | C2 | 122.4° | 118.7° |
| N4 | C4 | C1 | C5 | 179.7° | 180.0° |
| N4 | C4 | C1 | C3 | 111.8° | 118.5° |
| N4 | C4 | C5 | C22 | 16.4° | 0.3° |
| N4 | C4 | C5 | C6 | 161.8° | 180.0° |
| C14 | C13 | C12 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | H15 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 30.0° | 180.0° |
| C14 | C13 | C12 | H12 | 90.2° | 60.0° |
| C14 | C13 | C12 | H13 | 150.2° | 60.0° |
| C14 | C13 | H14 | H15 | 119.8° | 120.0° |
| C13 | C14 | H16 | H17 | 122.1° | 120.0° |
| C2 | C1 | C4 | C3 | 125.8° | 122.8° |
| C2 | C1 | C4 | C5 | 57.9° | 61.3° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 55.8° | 177.2° |
| C2 | C1 | C3 | H5 | 175.8° | 57.2° |
| C2 | C1 | C3 | H6 | 64.2° | 62.8° |
| C13 | C12 | C11 | H12 | 120.2° | 120.0° |
| C13 | C12 | C11 | H13 | 120.2° | 120.0° |
| C13 | C12 | C11 | O2 | 171.7° | 180.0° |
| C13 | C12 | H12 | H13 | 119.4° | 120.0° |
| C12 | C13 | H14 | H15 | 119.9° | 120.0° |
| C12 | C13 | C14 | H16 | 38.9° | 60.0° |
| C12 | C13 | C14 | H17 | 82.5° | 59.9° |
| C13 | C12 | C11 | H31 | 51.7° | 60.0° |
| C13 | C12 | C11 | H32 | 68.3° | 60.0° |
| C1 | C4 | C5 | C22 | 163.9° | 179.7° |
| C1 | C4 | C5 | C6 | 17.9° | 0.0° |
| C4 | C1 | C2 | H1 | 68.8° | 60.0° |
| C4 | C1 | C2 | H2 | 171.2° | 180.0° |
| C4 | C1 | C2 | H3 | 51.2° | 60.0° |
| C4 | C1 | C3 | H4 | 70.5° | 60.0° |
| C4 | C1 | C3 | H5 | 49.5° | 180.0° |
| C4 | C1 | C3 | H6 | 169.5° | 60.0° |
| C3 | C1 | C4 | C5 | 67.8° | 61.5° |
| C3 | C1 | C2 | H1 | 57.5° | 62.8° |
| C3 | C1 | C2 | H2 | 62.6° | 57.2° |
| C3 | C1 | C2 | H3 | 177.5° | 177.2° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | C22 | C6 | 178.3° | 179.7° |
| C4 | C5 | C22 | C10 | 178.0° | 179.7° |
| C4 | C5 | C6 | C7 | 176.8° | 180.0° |
| C4 | C5 | C6 | H7 | 3.2° | 0.1° |
| C4 | C5 | C22 | H20 | 2.0° | 0.1° |
| C12 | C11 | O2 | H31 | 120.0° | 120.0° |
| C12 | C11 | O2 | H32 | 120.0° | 120.0° |
| C12 | C11 | O2 | C10 | 138.7° | 180.0° |
| C11 | C12 | H12 | H13 | 119.4° | 120.0° |
| C11 | C12 | C13 | H14 | 150.0° | 60.0° |
| C11 | C12 | C13 | H15 | 90.0° | 60.0° |
| C12 | C11 | H31 | H32 | 120.0° | 120.0° |
| C5 | C22 | C10 | H20 | 180.0° | 179.6° |
| C5 | C22 | C10 | O2 | 177.6° | 180.0° |
| C5 | C22 | C10 | C8 | 1.5° | 0.6° |
| C22 | C5 | C6 | C7 | 1.4° | 0.3° |
| C22 | C5 | C6 | H7 | 178.6° | 179.8° |
| C10 | C22 | C5 | C6 | 0.3° | 0.6° |
| C22 | C10 | O2 | C11 | 29.8° | 0.1° |
| C22 | C10 | O2 | C8 | 179.1° | 179.4° |
| C22 | C10 | C8 | C7 | 2.3° | 0.3° |
| C22 | C10 | C8 | O1 | 175.8° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C5 | C6 | C7 | H8 | 179.3° | 179.9° |
| C6 | C5 | C22 | H20 | 179.7° | 179.8° |
| C11 | O2 | C10 | C8 | 151.1° | 179.4° |
| O2 | C11 | C12 | H12 | 68.1° | 60.0° |
| O2 | C11 | C12 | H13 | 51.5° | 60.0° |
| O2 | C11 | H31 | H32 | 120.0° | 120.0° |
| O2 | C10 | C8 | C7 | 176.9° | 179.7° |
| O2 | C10 | C8 | O1 | 5.1° | 0.3° |
| O2 | C10 | C22 | H20 | 2.4° | 0.4° |
| C10 | O2 | C11 | H31 | 101.3° | 60.0° |
| C10 | O2 | C11 | H32 | 18.7° | 60.0° |
| C10 | C8 | C7 | C6 | 1.2° | 0.0° |
| C10 | C8 | C7 | O1 | 177.9° | 180.0° |
| C10 | C8 | O1 | C9 | 161.6° | 180.0° |
| C10 | C8 | C7 | H8 | 178.8° | 179.9° |
| C8 | C10 | C22 | H20 | 178.4° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | O1 | 176.7° | 180.0° |
| C7 | C8 | O1 | C9 | 20.5° | 0.0° |
| C8 | C7 | C6 | H7 | 179.3° | 179.9° |
| O1 | C8 | C7 | H8 | 3.3° | 0.0° |
| C8 | O1 | C9 | H9 | 180.0° | 60.0° |
| C8 | O1 | C9 | H10 | 60.0° | 60.0° |
| C8 | O1 | C9 | H11 | 60.0° | 180.0° |
| O1 | C9 | H9 | H10 | 120.0° | 120.1° |
| O1 | C9 | H9 | H11 | 120.0° | 120.0° |
| O1 | C9 | H10 | H11 | 120.0° | 120.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C6 | C7 | H8 | 0.7° | 0.0° |
| H9 | C9 | H10 | H11 | 120.0° | 119.9° |
| H12 | C12 | C13 | H14 | 29.8° | 60.0° |
| H12 | C12 | C13 | H15 | 149.7° | 180.0° |
| H12 | C12 | C11 | H31 | 171.9° | 180.0° |
| H12 | C12 | C11 | H32 | 51.9° | 60.0° |
| H13 | C12 | C13 | H14 | 89.8° | 180.0° |
| H13 | C12 | C13 | H15 | 30.2° | 60.0° |
| H13 | C12 | C11 | H31 | 68.5° | 60.0° |
| H13 | C12 | C11 | H32 | 171.5° | 180.0° |
| H14 | C13 | C14 | H16 | 159.0° | 180.0° |
| H14 | C13 | C14 | H17 | 37.6° | 60.0° |
| H15 | C13 | C14 | H16 | 81.2° | 60.0° |
| H15 | C13 | C14 | H17 | 157.4° | 179.9° |
| H18 | C16 | C17 | H33 | 1.0° | 0.2° |
| H19 | C21 | C20 | H34 | 0.4° | 0.2° |
| H21 | C23 | C24 | H22 | 173.7° | 62.0° |
| H21 | C23 | C24 | H23 | 67.8° | 179.4° |
| H21 | C23 | C29 | H28 | 100.1° | 160.4° |
| H21 | C23 | C29 | H29 | 141.4° | 79.2° |
| H22 | C24 | C25 | H24 | 17.2° | 81.1° |
| H22 | C24 | C25 | H25 | 101.1° | 39.5° |
| H23 | C24 | C25 | H24 | 135.6° | 160.4° |
| H23 | C24 | C25 | H25 | 17.4° | 79.0° |
| H24 | C25 | C26 | H26 | 165.8° | 95.2° |
| H24 | C25 | C26 | H27 | 76.9° | 146.3° |
| H25 | C25 | C26 | H26 | 76.0° | 25.4° |
| H25 | C25 | C26 | H27 | 41.3° | 93.1° |
| H26 | C26 | C27 | H35 | 73.7° | 41.6° |
| H26 | C26 | C27 | H36 | 168.4° | 76.7° |
| H27 | C26 | C27 | H35 | 43.7° | 160.1° |
| H27 | C26 | C27 | H36 | 74.2° | 41.8° |
| H28 | C29 | C28 | H37 | 60.3° | 95.3° |
| H28 | C29 | C28 | H38 | 58.0° | 146.3° |
| H29 | C29 | C28 | H37 | 178.7° | 25.2° |
| H29 | C29 | C28 | H38 | 60.4° | 93.2° |
| H35 | C27 | C28 | H37 | 48.5° | 76.6° |
| H35 | C27 | C28 | H38 | 69.8° | 41.8° |
| H36 | C27 | C28 | H37 | 166.3° | 41.7° |
| H36 | C27 | C28 | H38 | 48.0° | 160.1° |
