IQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | O4 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| O4 | C16 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | doub | 1.33Å | 1.32Å | |
| C13 | C12 | sing | 1.47Å | 1.31Å | |
| C12 | C11 | doub | 1.33Å | 1.32Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| O3 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| O5 | C8 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.34Å | 1.40Å | |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C7 | sing | 1.40Å | 1.34Å | |
| C7 | C1 | sing | 1.47Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.46Å | 1.44Å | |
| C1 | O2 | sing | 1.35Å | 1.36Å | |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| N1 | H26 | sing | 0.97Å | 1.00Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| O3 | H30 | sing | 0.97Å | 0.95Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 115.1° | 109.5° |
| C19 | C20 | C21 | 116.8° | 109.5° |
| C20 | C19 | H11 | 108.1° | 109.5° |
| C20 | C19 | H12 | 108.0° | 109.5° |
| C19 | C20 | H13 | 107.6° | 109.5° |
| C19 | C20 | H14 | 107.6° | 109.5° |
| C19 | C18 | C17 | 112.8° | 109.5° |
| C19 | C18 | H9 | 108.6° | 109.5° |
| C19 | C18 | H10 | 108.6° | 109.4° |
| C18 | C19 | H11 | 108.0° | 109.5° |
| C18 | C19 | H12 | 108.1° | 109.5° |
| O4 | C17 | C16 | 59.4° | 57.6° |
| O4 | C17 | C18 | 117.5° | 117.7° |
| C17 | O4 | C16 | 60.8° | 64.6° |
| O4 | C17 | H8 | 116.2° | 117.7° |
| C16 | C17 | C18 | 121.3° | 117.8° |
| C17 | C16 | O4 | 59.8° | 57.7° |
| C17 | C16 | C15 | 148.2° | 117.8° |
| C17 | C16 | H7 | 105.8° | 117.8° |
| C16 | C17 | H8 | 115.9° | 117.8° |
| C18 | C17 | H8 | 115.1° | 115.8° |
| C17 | C18 | H9 | 108.6° | 109.5° |
| C17 | C18 | H10 | 108.6° | 109.5° |
| O4 | C16 | C15 | 116.3° | 117.7° |
| O4 | C16 | H7 | 106.0° | 117.8° |
| C20 | C21 | C22 | 115.0° | 109.4° |
| C21 | C20 | H13 | 107.6° | 109.5° |
| C21 | C20 | H14 | 107.6° | 109.5° |
| C20 | C21 | H33 | 108.1° | 109.5° |
| C20 | C21 | H34 | 108.1° | 109.5° |
| C16 | C15 | C14 | 111.3° | 109.5° |
| C16 | C15 | H5 | 109.0° | 109.4° |
| C16 | C15 | H6 | 109.0° | 109.5° |
| C15 | C16 | H7 | 105.4° | 115.7° |
| C22 | C23 | C24 | 116.0° | 109.5° |
| C23 | C22 | C21 | 115.5° | 109.5° |
| C23 | C22 | H35 | 107.9° | 109.5° |
| C23 | C22 | H36 | 107.9° | 109.4° |
| C22 | C23 | H37 | 107.8° | 109.5° |
| C22 | C23 | H38 | 107.8° | 109.4° |
| C23 | C24 | C25 | 113.6° | 109.5° |
| C24 | C23 | H37 | 107.8° | 109.5° |
| C24 | C23 | H38 | 107.8° | 109.5° |
| C23 | C24 | H39 | 108.4° | 109.4° |
| C23 | C24 | H40 | 108.4° | 109.5° |
| C25 | C24 | H39 | 108.4° | 109.5° |
| C25 | C24 | H40 | 108.4° | 109.5° |
| C24 | C25 | H41 | 109.5° | 109.4° |
| C24 | C25 | H42 | 109.4° | 109.5° |
| C24 | C25 | H43 | 109.4° | 109.5° |
| C22 | C21 | H33 | 108.1° | 109.5° |
| C22 | C21 | H34 | 108.0° | 109.5° |
| C21 | C22 | H35 | 108.0° | 109.5° |
| C21 | C22 | H36 | 107.9° | 109.5° |
| C15 | C14 | C13 | 124.8° | 120.0° |
| C15 | C14 | H3 | 117.6° | 120.0° |
| C14 | C15 | H5 | 109.0° | 109.5° |
| C14 | C15 | H6 | 109.0° | 109.5° |
| C14 | C13 | C12 | 125.2° | 120.0° |
| C14 | C13 | H2 | 117.4° | 120.0° |
| C13 | C14 | H3 | 117.6° | 120.0° |
| C13 | C12 | C11 | 126.9° | 120.0° |
| C13 | C12 | H1 | 116.6° | 120.0° |
| C12 | C13 | H2 | 117.4° | 120.0° |
| C12 | C11 | C10 | 125.4° | 120.0° |
| C11 | C12 | H1 | 116.6° | 120.0° |
| C12 | C11 | H31 | 117.3° | 120.0° |
| C11 | C10 | O3 | 110.8° | 109.5° |
| C11 | C10 | C9 | 112.4° | 109.5° |
| C11 | C10 | H29 | 108.1° | 109.5° |
| C10 | C11 | H31 | 117.3° | 120.0° |
| O3 | C10 | C9 | 108.7° | 109.5° |
| O3 | C10 | H29 | 109.2° | 109.4° |
| C10 | O3 | H30 | 109.5° | 114.0° |
| C10 | C9 | C8 | 112.6° | 109.5° |
| C10 | C9 | H27 | 108.7° | 109.5° |
| C10 | C9 | H28 | 108.7° | 109.5° |
| C9 | C10 | H29 | 107.5° | 109.5° |
| O5 | C8 | C9 | 122.2° | 120.0° |
| O5 | C8 | N1 | 121.0° | 119.9° |
| C9 | C8 | N1 | 116.8° | 120.0° |
| C8 | C9 | H27 | 108.7° | 109.4° |
| C8 | C9 | H28 | 108.7° | 109.5° |
| C8 | N1 | C7 | 124.1° | 120.0° |
| C8 | N1 | H26 | 117.9° | 120.0° |
| C7 | C6 | C2 | 109.3° | 106.9° |
| C6 | C7 | N1 | 128.6° | 125.3° |
| C6 | C7 | C1 | 105.2° | 109.4° |
| C7 | C6 | H23 | 125.4° | 126.5° |
| C6 | C2 | C3 | 110.7° | 110.2° |
| C6 | C2 | C4 | 115.7° | 110.1° |
| C6 | C2 | O2 | 100.1° | 106.1° |
| C2 | C6 | H23 | 125.4° | 126.6° |
| N1 | C7 | C1 | 126.1° | 125.3° |
| C7 | N1 | H26 | 117.9° | 120.0° |
| C7 | C1 | O2 | 108.5° | 109.9° |
| C7 | C1 | O1 | 131.1° | 125.1° |
| C3 | C2 | C4 | 113.7° | 110.1° |
| C3 | C2 | O2 | 107.2° | 110.1° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.5° |
| C2 | C3 | H17 | 109.5° | 109.5° |
| C5 | C4 | C2 | 117.2° | 109.5° |
| C5 | C4 | H18 | 107.5° | 109.5° |
| C5 | C4 | H19 | 107.5° | 109.4° |
| C4 | C5 | H20 | 109.5° | 109.5° |
| C4 | C5 | H21 | 109.5° | 109.5° |
| C4 | C5 | H22 | 109.5° | 109.5° |
| C4 | C2 | O2 | 108.2° | 110.1° |
| C2 | C4 | H18 | 107.5° | 109.5° |
| C2 | C4 | H19 | 107.5° | 109.4° |
| C2 | O2 | C1 | 109.0° | 107.7° |
| O2 | C1 | O1 | 120.4° | 125.0° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.4° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H17 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.5° | 109.4° |
| H20 | C5 | H22 | 109.4° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.5° |
| H27 | C9 | H28 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.4° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| H41 | C25 | H42 | 109.5° | 109.5° |
| H41 | C25 | H43 | 109.5° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H11 | 120.8° | 120.0° |
| C20 | C19 | C18 | H12 | 120.8° | 120.0° |
| C20 | C19 | C18 | C17 | 162.7° | 180.0° |
| C19 | C20 | C21 | H13 | 121.1° | 120.0° |
| C19 | C20 | C21 | H14 | 121.1° | 120.0° |
| C19 | C20 | C21 | C22 | 84.6° | 180.0° |
| C20 | C19 | C18 | H9 | 42.2° | 60.0° |
| C20 | C19 | C18 | H10 | 76.8° | 60.0° |
| C20 | C19 | H11 | H12 | 117.4° | 120.0° |
| C19 | C20 | H13 | H14 | 116.7° | 120.0° |
| C19 | C20 | C21 | H33 | 36.3° | 60.0° |
| C19 | C20 | C21 | H34 | 154.6° | 60.0° |
| C19 | C18 | C17 | O4 | 119.1° | 116.4° |
| C19 | C18 | C17 | C16 | 171.7° | 177.6° |
| C19 | C18 | C17 | H9 | 120.5° | 120.0° |
| C19 | C18 | C17 | H10 | 120.5° | 120.0° |
| C18 | C19 | C20 | C21 | 62.0° | 180.0° |
| C19 | C18 | C17 | H8 | 23.4° | 30.5° |
| C19 | C18 | H9 | H10 | 118.5° | 119.9° |
| C18 | C19 | H11 | H12 | 117.5° | 120.0° |
| C18 | C19 | C20 | H13 | 59.0° | 60.0° |
| C18 | C19 | C20 | H14 | 176.9° | 60.0° |
| O4 | C17 | C16 | C18 | 105.5° | 106.8° |
| O4 | C17 | C16 | H8 | 106.4° | 106.8° |
| O4 | C17 | C18 | H8 | 142.5° | 146.9° |
| O4 | C17 | C16 | C15 | 91.9° | 106.8° |
| O4 | C17 | C16 | H7 | 99.6° | 106.9° |
| O4 | C17 | C18 | H9 | 1.4° | 123.6° |
| O4 | C17 | C18 | H10 | 120.4° | 3.6° |
| C16 | C17 | C18 | H8 | 148.3° | 147.1° |
| C17 | C16 | C15 | H7 | 168.5° | 147.0° |
| C17 | C16 | C15 | C14 | 80.6° | 176.4° |
| C17 | C16 | C15 | H5 | 159.1° | 56.3° |
| C17 | C16 | C15 | H6 | 39.6° | 63.6° |
| C16 | C17 | C18 | H9 | 67.8° | 57.6° |
| C16 | C17 | C18 | H10 | 51.2° | 62.4° |
| C18 | C17 | C16 | C15 | 13.6° | 0.0° |
| C18 | C17 | C16 | H7 | 154.9° | 146.4° |
| C17 | C18 | H9 | H10 | 118.5° | 120.1° |
| C17 | C18 | C19 | H11 | 76.5° | 60.0° |
| C17 | C18 | C19 | H12 | 41.9° | 60.0° |
| O4 | C16 | C15 | H7 | 117.1° | 146.9° |
| O4 | C16 | C15 | C14 | 155.1° | 117.5° |
| O4 | C16 | C15 | H5 | 84.7° | 122.5° |
| O4 | C16 | C15 | H6 | 34.8° | 2.5° |
| C20 | C21 | C22 | C23 | 90.1° | 180.0° |
| C20 | C21 | C22 | H33 | 120.8° | 120.0° |
| C20 | C21 | C22 | H34 | 120.8° | 120.0° |
| C21 | C20 | C19 | H11 | 58.8° | 60.0° |
| C21 | C20 | C19 | H12 | 177.1° | 60.0° |
| C21 | C20 | H13 | H14 | 116.7° | 120.0° |
| C20 | C21 | H33 | H34 | 117.5° | 120.0° |
| C20 | C21 | C22 | H35 | 149.0° | 60.0° |
| C20 | C21 | C22 | H36 | 30.7° | 60.0° |
| C16 | C15 | C14 | H5 | 120.3° | 120.0° |
| C16 | C15 | C14 | H6 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 122.1° | 125.0° |
| C16 | C15 | C14 | H3 | 57.9° | 55.1° |
| C16 | C15 | H5 | H6 | 119.1° | 119.9° |
| C15 | C16 | C17 | H8 | 161.7° | 146.4° |
| C22 | C23 | C24 | H37 | 120.9° | 120.0° |
| C22 | C23 | C24 | H38 | 120.9° | 120.0° |
| C22 | C23 | C24 | C25 | 79.0° | 180.0° |
| C23 | C22 | C21 | H35 | 120.9° | 120.0° |
| C23 | C22 | C21 | H36 | 120.9° | 119.9° |
| C23 | C22 | C21 | H33 | 149.1° | 60.0° |
| C23 | C22 | C21 | H34 | 30.7° | 60.0° |
| C23 | C22 | H35 | H36 | 117.2° | 119.9° |
| C22 | C23 | H37 | H38 | 117.0° | 119.9° |
| C22 | C23 | C24 | H39 | 41.6° | 60.0° |
| C22 | C23 | C24 | H40 | 160.4° | 60.0° |
| C23 | C24 | C25 | H39 | 120.6° | 119.9° |
| C23 | C24 | C25 | H40 | 120.6° | 120.0° |
| C24 | C23 | C22 | C21 | 116.6° | 180.0° |
| C24 | C23 | C22 | H35 | 4.3° | 60.0° |
| C24 | C23 | C22 | H36 | 122.5° | 60.0° |
| C24 | C23 | H37 | H38 | 117.0° | 120.1° |
| C23 | C24 | H39 | H40 | 118.1° | 120.0° |
| C23 | C24 | C25 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | H42 | 60.0° | 60.0° |
| C23 | C24 | C25 | H43 | 60.0° | 60.0° |
| C25 | C24 | C23 | H37 | 160.0° | 60.0° |
| C25 | C24 | C23 | H38 | 41.9° | 60.0° |
| C25 | C24 | H39 | H40 | 118.1° | 120.0° |
| C24 | C25 | H41 | H42 | 120.0° | 120.0° |
| C24 | C25 | H41 | H43 | 120.0° | 120.0° |
| C24 | C25 | H42 | H43 | 119.9° | 120.0° |
| C22 | C21 | C20 | H13 | 154.4° | 60.0° |
| C22 | C21 | C20 | H14 | 36.5° | 60.0° |
| C22 | C21 | H33 | H34 | 117.4° | 120.0° |
| C21 | C22 | H35 | H36 | 117.3° | 120.1° |
| C21 | C22 | C23 | H37 | 4.3° | 60.0° |
| C21 | C22 | C23 | H38 | 122.4° | 60.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 139.6° | 179.9° |
| C15 | C14 | C13 | H2 | 40.4° | 0.1° |
| C14 | C15 | H5 | H6 | 119.2° | 120.0° |
| C14 | C15 | C16 | H7 | 87.9° | 29.4° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 174.5° | 174.9° |
| C14 | C13 | C12 | H1 | 5.5° | 4.9° |
| C13 | C14 | C15 | H5 | 1.8° | 115.0° |
| C13 | C14 | C15 | H6 | 117.7° | 5.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 64.6° | 5.5° |
| C12 | C13 | C14 | H3 | 40.4° | 0.1° |
| C13 | C12 | C11 | H31 | 115.4° | 174.6° |
| C12 | C11 | C10 | H31 | 180.0° | 180.0° |
| C12 | C11 | C10 | O3 | 163.8° | 114.8° |
| C12 | C11 | C10 | C9 | 74.3° | 125.2° |
| C11 | C12 | C13 | H2 | 5.5° | 5.1° |
| C12 | C11 | C10 | H29 | 44.2° | 5.2° |
| C11 | C10 | O3 | C9 | 124.0° | 120.0° |
| C11 | C10 | O3 | H29 | 119.0° | 120.0° |
| C11 | C10 | C9 | H29 | 118.8° | 120.0° |
| C11 | C10 | C9 | C8 | 155.3° | 175.0° |
| C10 | C11 | C12 | H1 | 115.4° | 174.8° |
| C11 | C10 | C9 | H27 | 34.8° | 65.0° |
| C11 | C10 | C9 | H28 | 84.3° | 55.0° |
| C11 | C10 | O3 | H30 | 180.0° | 60.1° |
| O3 | C10 | C9 | H29 | 118.1° | 120.0° |
| O3 | C10 | C9 | C8 | 81.7° | 65.0° |
| O3 | C10 | C9 | H27 | 157.8° | 55.0° |
| O3 | C10 | C9 | H28 | 38.8° | 175.0° |
| O3 | C10 | C11 | H31 | 16.2° | 65.2° |
| C10 | C9 | C8 | O5 | 46.5° | 0.0° |
| C10 | C9 | C8 | H27 | 120.4° | 120.0° |
| C10 | C9 | C8 | H28 | 120.5° | 120.0° |
| C10 | C9 | C8 | N1 | 136.1° | 180.0° |
| C10 | C9 | H27 | H28 | 118.5° | 120.1° |
| C9 | C10 | O3 | H30 | 56.0° | 59.9° |
| C9 | C10 | C11 | H31 | 105.7° | 54.9° |
| O5 | C8 | C9 | N1 | 177.4° | 180.0° |
| O5 | C8 | N1 | C7 | 2.5° | 5.3° |
| O5 | C8 | N1 | H26 | 177.5° | 174.7° |
| O5 | C8 | C9 | H27 | 74.0° | 120.0° |
| O5 | C8 | C9 | H28 | 167.0° | 120.0° |
| C9 | C8 | N1 | C7 | 174.9° | 174.8° |
| C9 | C8 | N1 | H26 | 5.0° | 5.2° |
| C8 | C9 | H27 | H28 | 118.6° | 120.0° |
| C8 | C9 | C10 | H29 | 36.4° | 55.0° |
| C8 | N1 | C7 | C6 | 53.8° | 5.5° |
| C8 | N1 | C7 | H26 | 180.0° | 180.0° |
| C8 | N1 | C7 | C1 | 128.8° | 174.9° |
| N1 | C8 | C9 | H27 | 103.5° | 60.0° |
| N1 | C8 | C9 | H28 | 15.6° | 60.0° |
| C7 | C6 | C2 | H23 | 180.0° | 179.7° |
| C6 | C7 | N1 | C1 | 177.4° | 179.6° |
| C7 | C6 | C2 | C3 | 109.0° | 119.4° |
| C7 | C6 | C2 | C4 | 119.8° | 118.9° |
| C7 | C6 | C2 | O2 | 3.8° | 0.3° |
| C6 | C7 | C1 | O2 | 25.9° | 0.4° |
| C6 | C7 | C1 | O1 | 153.1° | 179.8° |
| C6 | C7 | N1 | H26 | 126.2° | 174.5° |
| C2 | C6 | C7 | N1 | 165.0° | 180.0° |
| C2 | C6 | C7 | C1 | 12.8° | 0.4° |
| C6 | C2 | C3 | C4 | 132.2° | 121.7° |
| C6 | C2 | C3 | O2 | 108.3° | 116.7° |
| C6 | C2 | C4 | C5 | 40.4° | 178.2° |
| C6 | C2 | C4 | O2 | 111.3° | 116.7° |
| C6 | C2 | O2 | C1 | 19.7° | 0.0° |
| C6 | C2 | C3 | H15 | 180.0° | 61.6° |
| C6 | C2 | C3 | H16 | 60.0° | 58.3° |
| C6 | C2 | C3 | H17 | 60.0° | 178.4° |
| C6 | C2 | C4 | H18 | 161.5° | 58.1° |
| C6 | C2 | C4 | H19 | 80.8° | 61.9° |
| N1 | C7 | C1 | O2 | 151.9° | 180.0° |
| N1 | C7 | C1 | O1 | 29.1° | 0.2° |
| N1 | C7 | C6 | H23 | 15.0° | 0.3° |
| C7 | C1 | O2 | C2 | 29.7° | 0.2° |
| C7 | C1 | O2 | O1 | 179.1° | 179.8° |
| C1 | C7 | C6 | H23 | 167.2° | 180.0° |
| C1 | C7 | N1 | H26 | 51.2° | 5.1° |
| C3 | C2 | C4 | C5 | 170.1° | 60.1° |
| C3 | C2 | C4 | O2 | 119.0° | 121.6° |
| C3 | C2 | O2 | C1 | 95.8° | 119.3° |
| C2 | C3 | H15 | H16 | 120.0° | 120.0° |
| C2 | C3 | H15 | H17 | 120.0° | 120.1° |
| C2 | C3 | H16 | H17 | 120.0° | 120.1° |
| C3 | C2 | C4 | H18 | 68.8° | 179.9° |
| C3 | C2 | C4 | H19 | 48.9° | 59.8° |
| C3 | C2 | C6 | H23 | 70.9° | 60.9° |
| C5 | C4 | C2 | H18 | 121.1° | 120.0° |
| C5 | C4 | C2 | H19 | 121.1° | 119.9° |
| C5 | C4 | C2 | O2 | 70.9° | 61.5° |
| C5 | C4 | H18 | H19 | 116.5° | 120.0° |
| C4 | C5 | H20 | H21 | 120.0° | 120.0° |
| C4 | C5 | H20 | H22 | 120.0° | 120.0° |
| C4 | C5 | H21 | H22 | 120.0° | 120.0° |
| C4 | C2 | O2 | C1 | 141.2° | 119.1° |
| C4 | C2 | C3 | H15 | 47.8° | 60.1° |
| C4 | C2 | C3 | H16 | 72.2° | 180.0° |
| C4 | C2 | C3 | H17 | 167.8° | 60.0° |
| C2 | C4 | H18 | H19 | 116.5° | 120.0° |
| C2 | C4 | C5 | H20 | 180.0° | 179.9° |
| C2 | C4 | C5 | H21 | 60.0° | 60.0° |
| C2 | C4 | C5 | H22 | 60.0° | 60.0° |
| C4 | C2 | C6 | H23 | 60.2° | 60.8° |
| C2 | O2 | C1 | O1 | 149.4° | 180.0° |
| O2 | C2 | C3 | H15 | 71.7° | 178.3° |
| O2 | C2 | C3 | H16 | 168.3° | 58.4° |
| O2 | C2 | C3 | H17 | 48.3° | 61.6° |
| O2 | C2 | C4 | H18 | 50.2° | 58.6° |
| O2 | C2 | C4 | H19 | 167.9° | 178.6° |
| O2 | C2 | C6 | H23 | 176.2° | 179.9° |
| H1 | C12 | C13 | H2 | 174.5° | 175.1° |
| H1 | C12 | C11 | H31 | 64.6° | 5.2° |
| H2 | C13 | C14 | H3 | 139.6° | 179.9° |
| H3 | C14 | C15 | H5 | 178.2° | 64.9° |
| H3 | C14 | C15 | H6 | 62.3° | 175.1° |
| H5 | C15 | C16 | H7 | 32.4° | 90.7° |
| H6 | C15 | C16 | H7 | 151.9° | 149.4° |
| H7 | C16 | C17 | H8 | 6.8° | 0.1° |
| H8 | C17 | C18 | H9 | 143.9° | 89.4° |
| H8 | C17 | C18 | H10 | 97.1° | 150.5° |
| H9 | C18 | C19 | H11 | 163.0° | 180.0° |
| H9 | C18 | C19 | H12 | 78.6° | 60.0° |
| H10 | C18 | C19 | H11 | 44.0° | 60.0° |
| H10 | C18 | C19 | H12 | 162.4° | 180.0° |
| H11 | C19 | C20 | H13 | 179.9° | 180.0° |
| H11 | C19 | C20 | H14 | 62.3° | 60.0° |
| H12 | C19 | C20 | H13 | 61.8° | 60.0° |
| H12 | C19 | C20 | H14 | 56.0° | 180.0° |
| H13 | C20 | C21 | H33 | 84.8° | 180.0° |
| H13 | C20 | C21 | H34 | 33.5° | 60.0° |
| H14 | C20 | C21 | H33 | 157.3° | 60.0° |
| H14 | C20 | C21 | H34 | 84.3° | NaN° |
| H15 | C3 | H16 | H17 | 120.0° | 120.0° |
| H18 | C4 | C5 | H20 | 58.9° | 60.0° |
| H18 | C4 | C5 | H21 | 61.1° | 180.0° |
| H18 | C4 | C5 | H22 | 178.9° | 60.0° |
| H19 | C4 | C5 | H20 | 58.9° | 60.0° |
| H19 | C4 | C5 | H21 | 178.9° | 60.0° |
| H19 | C4 | C5 | H22 | 61.1° | 180.0° |
| H20 | C5 | H21 | H22 | 120.0° | 120.0° |
| H27 | C9 | C10 | H29 | 84.1° | 175.0° |
| H28 | C9 | C10 | H29 | 156.9° | 65.0° |
| H29 | C10 | O3 | H30 | 61.1° | 180.0° |
| H29 | C10 | C11 | H31 | 135.8° | 174.9° |
| H33 | C21 | C22 | H35 | 28.2° | 180.0° |
| H33 | C21 | C22 | H36 | 90.1° | 60.0° |
| H34 | C21 | C22 | H35 | 90.2° | 60.0° |
| H34 | C21 | C22 | H36 | 151.6° | 180.0° |
| H35 | C22 | C23 | H37 | 125.2° | NaN° |
| H35 | C22 | C23 | H38 | 116.7° | 60.0° |
| H36 | C22 | C23 | H37 | 116.5° | 60.0° |
| H36 | C22 | C23 | H38 | 1.6° | 180.0° |
| H37 | C23 | C24 | H39 | 79.4° | 180.0° |
| H37 | C23 | C24 | H40 | 39.4° | 60.0° |
| H38 | C23 | C24 | H39 | 162.5° | 60.0° |
| H38 | C23 | C24 | H40 | 78.7° | 180.0° |
| H39 | C24 | C25 | H41 | 59.4° | 60.0° |
| H39 | C24 | C25 | H42 | 179.4° | 179.9° |
| H39 | C24 | C25 | H43 | 60.6° | 59.9° |
| H40 | C24 | C25 | H41 | 59.4° | 60.0° |
| H40 | C24 | C25 | H42 | 60.6° | 60.0° |
| H40 | C24 | C25 | H43 | 179.4° | NaN° |
| H41 | C25 | H42 | H43 | 120.0° | 120.0° |
