PXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | sing | 1.45Å | 1.47Å | |
| C3 | C24 | sing | 1.53Å | 1.63Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | C4 | sing | 1.34Å | 1.36Å | |
| C4 | O2 | doub | 1.21Å | 1.20Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | C7 | sing | 1.53Å | 1.59Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C3 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | sing | 1.43Å | 1.48Å | |
| C7 | C16 | sing | 1.52Å | 1.63Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | O4 | sing | 1.43Å | 1.44Å | |
| C8 | C15 | sing | 1.53Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | C9 | sing | 1.43Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N1 | sing | 1.47Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.60Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| N1 | C14 | sing | 1.47Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | sing | 1.43Å | 1.43Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| O5 | HA | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.52Å | 1.57Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.54Å | 1.52Å | |
| C19 | C21 | sing | 1.51Å | 1.61Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | doub | 1.33Å | 1.33Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.50Å | 1.54Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.5° | 109.4° |
| C2 | C1 | H1C2 | 109.4° | 109.5° |
| C2 | C1 | H1C3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | H2C1 | 107.9° | 109.5° |
| C1 | C2 | H2C2 | 108.6° | 109.4° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| C3 | C2 | H2C1 | 108.0° | 109.5° |
| C3 | C2 | H2C2 | 108.6° | 109.5° |
| C2 | C3 | O1 | 112.7° | 109.5° |
| C2 | C3 | C24 | 113.5° | 109.2° |
| C2 | C3 | H3 | 103.4° | 109.1° |
| H2C1 | C2 | H2C2 | 111.7° | 109.5° |
| O1 | C3 | C24 | 106.5° | 109.5° |
| O1 | C3 | H3 | 110.8° | 110.3° |
| C3 | O1 | C4 | 129.2° | 121.8° |
| C24 | C3 | H3 | 110.0° | 109.2° |
| C3 | C24 | C23 | 111.9° | 109.8° |
| C3 | C24 | C25 | 113.1° | 109.6° |
| C3 | C24 | H24 | 103.5° | 109.0° |
| O1 | C4 | O2 | 123.4° | 121.5° |
| O1 | C4 | C5 | 112.0° | 118.9° |
| O2 | C4 | C5 | 124.7° | 119.5° |
| C4 | C5 | C6 | 106.3° | 109.1° |
| C4 | C5 | C7 | 115.7° | 108.3° |
| C4 | C5 | H5 | 106.8° | 109.5° |
| C6 | C5 | C7 | 107.3° | 108.9° |
| C6 | C5 | H5 | 115.3° | 108.8° |
| C5 | C6 | H6C1 | 109.4° | 109.4° |
| C5 | C6 | H6C2 | 109.5° | 109.5° |
| C5 | C6 | H6C3 | 109.5° | 109.5° |
| C7 | C5 | H5 | 105.8° | 112.3° |
| C5 | C7 | O3 | 99.0° | 109.1° |
| C5 | C7 | C16 | 113.2° | 112.5° |
| C5 | C7 | H7 | 114.2° | 108.3° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.5° | 109.5° |
| H6C2 | C6 | H6C3 | 109.4° | 109.5° |
| O3 | C7 | C16 | 110.5° | 109.2° |
| O3 | C7 | H7 | 116.8° | 107.9° |
| C7 | O3 | C8 | 125.7° | 106.8° |
| C16 | C7 | H7 | 103.5° | 109.8° |
| C7 | C16 | C17 | 115.5° | 112.2° |
| C7 | C16 | C18 | 111.7° | 109.9° |
| C7 | C16 | H16 | 103.7° | 108.3° |
| O3 | C8 | O4 | 116.6° | 109.4° |
| O3 | C8 | C15 | 107.0° | 109.4° |
| O3 | C8 | H8 | 107.7° | 109.4° |
| O4 | C8 | C15 | 113.0° | 109.7° |
| O4 | C8 | H8 | 100.8° | 109.4° |
| C8 | O4 | C9 | 112.1° | 107.6° |
| C15 | C8 | H8 | 111.6° | 109.4° |
| C8 | C15 | C12 | 110.3° | 109.0° |
| C8 | C15 | O5 | 109.3° | 109.5° |
| C8 | C15 | H15 | 109.5° | 109.6° |
| O4 | C9 | C10 | 108.8° | 109.4° |
| O4 | C9 | C11 | 112.0° | 109.8° |
| O4 | C9 | H9 | 107.9° | 109.5° |
| C10 | C9 | C11 | 108.1° | 109.4° |
| C10 | C9 | H9 | 111.7° | 109.4° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C11 | C9 | H9 | 108.5° | 109.4° |
| C9 | C11 | C12 | 108.3° | 109.0° |
| C9 | C11 | H111 | 110.1° | 109.5° |
| C9 | C11 | H112 | 109.9° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| C12 | C11 | H111 | 110.1° | 109.6° |
| C12 | C11 | H112 | 109.9° | 109.6° |
| C11 | C12 | N1 | 117.1° | 109.6° |
| C11 | C12 | C15 | 109.3° | 108.6° |
| C11 | C12 | H12 | 104.2° | 109.6° |
| H111 | C11 | H112 | 108.6° | 109.6° |
| N1 | C12 | C15 | 109.4° | 109.7° |
| N1 | C12 | H12 | 104.1° | 109.7° |
| C12 | N1 | C13 | 104.9° | 106.7° |
| C12 | N1 | C14 | 115.1° | 106.7° |
| C15 | C12 | H12 | 112.6° | 109.6° |
| C12 | C15 | O5 | 110.9° | 109.5° |
| C12 | C15 | H15 | 107.9° | 109.6° |
| C13 | N1 | C14 | 106.3° | 106.7° |
| N1 | C13 | H131 | 109.5° | 109.5° |
| N1 | C13 | H132 | 109.5° | 109.5° |
| N1 | C13 | H133 | 109.5° | 109.5° |
| N1 | C14 | H141 | 109.4° | 109.5° |
| N1 | C14 | H142 | 109.4° | 109.5° |
| N1 | C14 | H143 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| O5 | C15 | H15 | 108.9° | 109.6° |
| C15 | O5 | HA | 109.5° | 106.8° |
| C17 | C16 | C18 | 110.1° | 110.4° |
| C17 | C16 | H16 | 105.5° | 107.9° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| C18 | C16 | H16 | 109.9° | 107.9° |
| C16 | C18 | C19 | 121.9° | 112.6° |
| C16 | C18 | H181 | 102.6° | 108.9° |
| C16 | C18 | H182 | 105.5° | 109.1° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| C19 | C18 | H181 | 102.6° | 108.9° |
| C19 | C18 | H182 | 105.5° | 109.3° |
| C18 | C19 | C20 | 110.9° | 108.6° |
| C18 | C19 | C21 | 114.0° | 110.9° |
| C18 | C19 | H19 | 105.4° | 111.7° |
| H181 | C18 | H182 | 119.9° | 107.9° |
| C20 | C19 | C21 | 109.7° | 108.2° |
| C20 | C19 | H19 | 110.0° | 107.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C21 | C19 | H19 | 106.6° | 109.8° |
| C19 | C21 | O6 | 121.3° | 120.0° |
| C19 | C21 | C22 | 121.0° | 120.0° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| O6 | C21 | C22 | 117.7° | 120.0° |
| C21 | C22 | C23 | 123.9° | 120.2° |
| C21 | C22 | H22 | 118.1° | 119.2° |
| C23 | C22 | H22 | 118.0° | 120.6° |
| C22 | C23 | C24 | 122.1° | 121.3° |
| C22 | C23 | H23 | 119.0° | 119.5° |
| C24 | C23 | H23 | 118.9° | 119.2° |
| C23 | C24 | C25 | 103.2° | 110.2° |
| C23 | C24 | H24 | 113.3° | 109.3° |
| C25 | C24 | H24 | 112.2° | 108.9° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2C1 | 118.8° | 120.0° |
| C1 | C2 | C3 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | H2C1 | H2C2 | 119.2° | 120.0° |
| C1 | C2 | C3 | O1 | 59.1° | 65.9° |
| C1 | C2 | C3 | C24 | 179.7° | 174.2° |
| C1 | C2 | C3 | H3 | 60.5° | 55.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | C3 | 80.4° | 60.0° |
| H1C1 | C1 | C2 | H2C1 | 38.4° | 60.0° |
| H1C1 | C1 | C2 | H2C2 | 159.6° | 180.0° |
| H1C2 | C1 | C2 | C3 | 39.6° | 60.0° |
| H1C2 | C1 | C2 | H2C1 | 158.5° | 180.0° |
| H1C2 | C1 | C2 | H2C2 | 80.4° | 60.0° |
| H1C3 | C1 | C2 | C3 | 159.6° | 180.0° |
| H1C3 | C1 | C2 | H2C1 | 81.5° | 59.9° |
| H1C3 | C1 | C2 | H2C2 | 39.6° | 60.1° |
| C3 | C2 | H2C1 | H2C2 | 119.3° | 120.0° |
| C2 | C3 | O1 | C24 | 125.1° | 119.7° |
| C2 | C3 | O1 | H3 | 115.3° | 120.1° |
| C2 | C3 | C24 | H3 | 115.2° | 119.2° |
| C2 | C3 | O1 | C4 | 110.0° | 115.2° |
| C2 | C3 | C24 | C23 | 153.7° | 152.3° |
| C2 | C3 | C24 | C25 | 37.7° | 31.2° |
| C2 | C3 | C24 | H24 | 83.9° | 88.0° |
| H2C1 | C2 | C3 | O1 | 177.9° | 54.2° |
| H2C1 | C2 | C3 | C24 | 60.9° | 65.8° |
| H2C1 | C2 | C3 | H3 | 58.3° | 175.0° |
| H2C2 | C2 | C3 | O1 | 60.9° | 174.2° |
| H2C2 | C2 | C3 | C24 | 60.3° | 54.2° |
| H2C2 | C2 | C3 | H3 | 179.5° | 65.0° |
| O1 | C3 | C24 | H3 | 120.1° | 120.9° |
| C3 | O1 | C4 | O2 | 0.2° | 8.5° |
| C3 | O1 | C4 | C5 | 178.5° | 170.3° |
| O1 | C3 | C24 | C23 | 29.0° | 32.4° |
| O1 | C3 | C24 | C25 | 86.9° | 88.7° |
| O1 | C3 | C24 | H24 | 151.4° | 152.1° |
| C24 | C3 | O1 | C4 | 124.9° | 125.1° |
| C3 | C24 | C23 | C22 | 58.7° | 76.6° |
| C3 | C24 | C23 | C25 | 121.8° | 120.9° |
| C3 | C24 | C23 | H24 | 116.6° | 119.5° |
| C3 | C24 | C23 | H23 | 121.3° | 103.5° |
| C3 | C24 | C25 | H24 | 116.6° | 119.2° |
| C3 | C24 | C25 | H251 | 56.0° | 61.0° |
| C3 | C24 | C25 | H252 | 64.0° | 59.0° |
| C3 | C24 | C25 | H253 | 176.0° | 179.0° |
| H3 | C3 | O1 | C4 | 5.3° | 4.9° |
| H3 | C3 | C24 | C23 | 91.1° | 88.5° |
| H3 | C3 | C24 | C25 | 152.9° | 150.3° |
| H3 | C3 | C24 | H24 | 31.3° | 31.2° |
| O1 | C4 | O2 | C5 | 178.6° | 178.8° |
| O1 | C4 | C5 | C6 | 98.5° | 175.2° |
| O1 | C4 | C5 | C7 | 142.6° | 66.4° |
| O1 | C4 | C5 | H5 | 25.1° | 56.3° |
| O2 | C4 | C5 | C6 | 82.8° | 6.0° |
| O2 | C4 | C5 | C7 | 36.2° | 112.4° |
| O2 | C4 | C5 | H5 | 153.6° | 124.9° |
| C4 | C5 | C6 | C7 | 124.3° | 118.0° |
| C4 | C5 | C6 | H5 | 118.1° | 119.3° |
| C4 | C5 | C7 | H5 | 118.0° | 121.0° |
| C4 | C5 | C6 | H6C1 | 39.0° | 57.1° |
| C4 | C5 | C6 | H6C2 | 159.0° | 177.1° |
| C4 | C5 | C6 | H6C3 | 81.0° | 62.9° |
| C4 | C5 | C7 | O3 | 178.8° | 108.4° |
| C4 | C5 | C7 | C16 | 61.9° | 130.3° |
| C4 | C5 | C7 | H7 | 56.3° | 8.8° |
| C6 | C5 | C7 | H5 | 123.6° | 120.5° |
| C5 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C5 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C5 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| C6 | C5 | C7 | O3 | 62.7° | 10.1° |
| C6 | C5 | C7 | C16 | 179.7° | 111.2° |
| C6 | C5 | C7 | H7 | 62.2° | 127.3° |
| C7 | C5 | C6 | H6C1 | 85.4° | 175.2° |
| C7 | C5 | C6 | H6C2 | 34.6° | 64.8° |
| C7 | C5 | C6 | H6C3 | 154.6° | 55.2° |
| C5 | C7 | O3 | C16 | 119.0° | 123.3° |
| C5 | C7 | O3 | H7 | 123.1° | 117.4° |
| C5 | C7 | C16 | H7 | 124.2° | 120.7° |
| C5 | C7 | O3 | C8 | 162.5° | 103.4° |
| C5 | C7 | C16 | C17 | 168.7° | 50.1° |
| C5 | C7 | C16 | C18 | 64.5° | 173.4° |
| C5 | C7 | C16 | H16 | 53.7° | 69.0° |
| H5 | C5 | C6 | H6C1 | 157.1° | 62.2° |
| H5 | C5 | C6 | H6C2 | 82.9° | 57.8° |
| H5 | C5 | C6 | H6C3 | 37.1° | 177.8° |
| H5 | C5 | C7 | O3 | 60.9° | 130.6° |
| H5 | C5 | C7 | C16 | 56.1° | 9.3° |
| H5 | C5 | C7 | H7 | 174.3° | 112.2° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| O3 | C7 | C16 | H7 | 125.8° | 118.1° |
| C7 | O3 | C8 | O4 | 1.3° | 72.0° |
| C7 | O3 | C8 | C15 | 128.9° | 167.8° |
| C7 | O3 | C8 | H8 | 111.0° | 47.8° |
| O3 | C7 | C16 | C17 | 81.4° | 171.3° |
| O3 | C7 | C16 | C18 | 45.5° | 65.4° |
| O3 | C7 | C16 | H16 | 163.7° | 52.3° |
| C16 | C7 | O3 | C8 | 78.5° | 133.3° |
| C7 | C16 | C17 | C18 | 127.6° | 123.0° |
| C7 | C16 | C17 | H16 | 113.8° | 119.3° |
| C7 | C16 | C18 | H16 | 114.5° | 117.9° |
| C7 | C16 | C17 | H171 | 125.8° | 60.0° |
| C7 | C16 | C17 | H172 | 114.2° | 180.0° |
| C7 | C16 | C17 | H173 | 5.8° | 60.0° |
| C7 | C16 | C18 | C19 | 127.7° | 78.2° |
| C7 | C16 | C18 | H181 | 14.0° | 42.7° |
| C7 | C16 | C18 | H182 | 112.3° | 160.2° |
| H7 | C7 | O3 | C8 | 39.4° | 14.0° |
| H7 | C7 | C16 | C17 | 44.4° | 70.6° |
| H7 | C7 | C16 | C18 | 171.3° | 52.7° |
| H7 | C7 | C16 | H16 | 70.5° | 170.4° |
| O3 | C8 | O4 | C15 | 124.6° | 120.1° |
| O3 | C8 | O4 | H8 | 116.2° | 119.8° |
| O3 | C8 | C15 | H8 | 117.6° | 119.9° |
| O3 | C8 | O4 | C9 | 178.8° | 172.3° |
| O3 | C8 | C15 | C12 | 177.6° | 178.6° |
| O3 | C8 | C15 | O5 | 55.4° | 58.7° |
| O3 | C8 | C15 | H15 | 63.8° | 61.5° |
| O4 | C8 | C15 | H8 | 112.8° | 120.1° |
| C8 | O4 | C9 | C10 | 179.8° | 172.4° |
| C8 | O4 | C9 | C11 | 60.8° | 67.6° |
| C8 | O4 | C9 | H9 | 58.5° | 52.5° |
| O4 | C8 | C15 | C12 | 52.8° | 61.4° |
| O4 | C8 | C15 | O5 | 175.0° | 178.8° |
| O4 | C8 | C15 | H15 | 65.8° | 58.6° |
| C15 | C8 | O4 | C9 | 56.6° | 67.6° |
| C8 | C15 | C12 | C11 | 52.4° | 53.8° |
| C8 | C15 | C12 | N1 | 178.1° | 173.6° |
| C8 | C15 | C12 | O5 | 121.3° | 119.8° |
| C8 | C15 | C12 | H15 | 119.6° | 120.0° |
| C8 | C15 | C12 | H12 | 62.9° | 65.9° |
| C8 | C15 | O5 | H15 | 119.6° | 120.2° |
| C8 | C15 | O5 | HA | 15.2° | 60.5° |
| H8 | C8 | O4 | C9 | 62.6° | 52.5° |
| H8 | C8 | C15 | C12 | 60.0° | 58.7° |
| H8 | C8 | C15 | O5 | 62.2° | 61.1° |
| H8 | C8 | C15 | H15 | 178.6° | 178.6° |
| O4 | C9 | C10 | C11 | 121.8° | 120.3° |
| O4 | C9 | C10 | H9 | 118.9° | 119.9° |
| O4 | C9 | C11 | H9 | 118.9° | 120.1° |
| O4 | C9 | C10 | H101 | 11.5° | 60.0° |
| O4 | C9 | C10 | H102 | 131.5° | 180.0° |
| O4 | C9 | C10 | H103 | 108.5° | 60.0° |
| O4 | C9 | C11 | C12 | 60.2° | 61.2° |
| O4 | C9 | C11 | H111 | 60.3° | 178.9° |
| O4 | C9 | C11 | H112 | 179.8° | 58.6° |
| C10 | C9 | C11 | H9 | 121.3° | 119.8° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.1° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | C11 | C12 | 180.0° | 178.7° |
| C10 | C9 | C11 | H111 | 59.5° | 58.8° |
| C10 | C9 | C11 | H112 | 60.0° | 61.5° |
| C11 | C9 | C10 | H101 | 133.3° | 60.3° |
| C11 | C9 | C10 | H102 | 106.7° | 59.7° |
| C11 | C9 | C10 | H103 | 13.3° | 179.7° |
| C9 | C11 | C12 | H111 | 120.5° | 119.8° |
| C9 | C11 | C12 | H112 | 120.0° | 119.8° |
| C9 | C11 | H111 | H112 | 120.3° | 120.2° |
| C9 | C11 | C12 | N1 | 179.2° | 173.6° |
| C9 | C11 | C12 | C15 | 55.7° | 53.8° |
| C9 | C11 | C12 | H12 | 64.9° | 66.0° |
| H9 | C9 | C10 | H101 | 107.4° | 179.9° |
| H9 | C9 | C10 | H102 | 12.6° | 60.1° |
| H9 | C9 | C10 | H103 | 132.6° | 59.9° |
| H9 | C9 | C11 | C12 | 58.7° | 58.9° |
| H9 | C9 | C11 | H111 | 179.2° | 61.0° |
| H9 | C9 | C11 | H112 | 61.3° | 178.7° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C12 | C11 | H111 | H112 | 120.3° | 120.3° |
| C11 | C12 | N1 | C15 | 125.1° | 119.2° |
| C11 | C12 | N1 | H12 | 114.3° | 120.4° |
| C11 | C12 | C15 | H12 | 115.3° | 119.8° |
| C11 | C12 | N1 | C13 | 124.3° | 68.8° |
| C11 | C12 | N1 | C14 | 7.8° | 45.0° |
| C11 | C12 | C15 | O5 | 173.7° | 173.7° |
| C11 | C12 | C15 | H15 | 67.1° | 66.1° |
| H111 | C11 | C12 | N1 | 60.3° | 66.6° |
| H111 | C11 | C12 | C15 | 64.8° | 173.6° |
| H111 | C11 | C12 | H12 | 174.6° | 53.8° |
| H112 | C11 | C12 | N1 | 59.2° | 53.8° |
| H112 | C11 | C12 | C15 | 175.7° | 66.1° |
| H112 | C11 | C12 | H12 | 55.1° | 174.1° |
| N1 | C12 | C15 | H12 | 115.2° | 120.5° |
| C12 | N1 | C13 | C14 | 122.4° | 113.8° |
| C12 | N1 | C13 | H131 | 63.1° | 180.0° |
| C12 | N1 | C13 | H132 | 56.9° | 60.0° |
| C12 | N1 | C13 | H133 | 176.9° | 60.0° |
| C12 | N1 | C14 | H141 | 38.8° | 51.8° |
| C12 | N1 | C14 | H142 | 81.2° | 171.8° |
| C12 | N1 | C14 | H143 | 158.8° | 68.3° |
| N1 | C12 | C15 | O5 | 56.9° | 66.6° |
| N1 | C12 | C15 | H15 | 62.3° | 53.6° |
| C15 | C12 | N1 | C13 | 110.7° | 172.0° |
| C15 | C12 | N1 | C14 | 132.9° | 74.2° |
| C12 | C15 | O5 | H15 | 118.6° | 120.2° |
| C12 | C15 | O5 | HA | 106.6° | 180.0° |
| H12 | C12 | N1 | C13 | 9.9° | 51.5° |
| H12 | C12 | N1 | C14 | 106.5° | 165.3° |
| H12 | C12 | C15 | O5 | 58.4° | 53.9° |
| H12 | C12 | C15 | H15 | 177.5° | 174.1° |
| N1 | C13 | H131 | H132 | 120.0° | 120.1° |
| N1 | C13 | H131 | H133 | 120.0° | 120.0° |
| N1 | C13 | H132 | H133 | 120.0° | 120.1° |
| C13 | N1 | C14 | H141 | 154.5° | 165.5° |
| C13 | N1 | C14 | H142 | 34.5° | 74.5° |
| C13 | N1 | C14 | H143 | 85.5° | 45.5° |
| C14 | N1 | C13 | H131 | 59.3° | 66.2° |
| C14 | N1 | C13 | H132 | 179.3° | 173.7° |
| C14 | N1 | C13 | H133 | 60.7° | 53.7° |
| N1 | C14 | H141 | H142 | 120.0° | 120.0° |
| N1 | C14 | H141 | H143 | 120.0° | 120.0° |
| N1 | C14 | H142 | H143 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H15 | C15 | O5 | HA | 134.8° | 59.7° |
| C17 | C16 | C18 | H16 | 115.8° | 117.7° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C16 | C18 | C19 | 102.6° | 46.1° |
| C17 | C16 | C18 | H181 | 143.7° | 167.0° |
| C17 | C16 | C18 | H182 | 17.4° | 75.5° |
| C18 | C16 | C17 | H171 | 106.6° | 63.0° |
| C18 | C16 | C17 | H172 | 13.4° | 56.9° |
| C18 | C16 | C17 | H173 | 133.4° | 176.9° |
| C16 | C18 | C19 | H181 | 113.7° | 120.9° |
| C16 | C18 | C19 | H182 | 120.0° | 121.4° |
| C16 | C18 | H181 | H182 | 116.4° | 118.3° |
| C16 | C18 | C19 | C20 | 123.4° | 176.8° |
| C16 | C18 | C19 | C21 | 1.0° | 64.4° |
| C16 | C18 | C19 | H19 | 117.5° | 58.4° |
| H16 | C16 | C17 | H171 | 11.9° | 179.3° |
| H16 | C16 | C17 | H172 | 131.9° | 60.8° |
| H16 | C16 | C17 | H173 | 108.0° | 59.2° |
| H16 | C16 | C18 | C19 | 13.2° | 163.8° |
| H16 | C16 | C18 | H181 | 100.5° | 75.3° |
| H16 | C16 | C18 | H182 | 133.2° | 42.3° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| C19 | C18 | H181 | H182 | 116.4° | 118.6° |
| C18 | C19 | C20 | C21 | 126.8° | 120.5° |
| C18 | C19 | C20 | H19 | 116.2° | 121.0° |
| C18 | C19 | C21 | H19 | 115.8° | 123.9° |
| C18 | C19 | C20 | H201 | 75.3° | 60.0° |
| C18 | C19 | C20 | H202 | 164.6° | 180.0° |
| C18 | C19 | C20 | H203 | 44.7° | 60.0° |
| C18 | C19 | C21 | O6 | 89.9° | 76.2° |
| C18 | C19 | C21 | C22 | 88.2° | 103.4° |
| H181 | C18 | C19 | C20 | 122.8° | 62.3° |
| H181 | C18 | C19 | C21 | 112.8° | 56.5° |
| H181 | C18 | C19 | H19 | 3.8° | 179.3° |
| H182 | C18 | C19 | C20 | 3.5° | 55.4° |
| H182 | C18 | C19 | C21 | 121.0° | 174.2° |
| H182 | C18 | C19 | H19 | 122.5° | 63.0° |
| C20 | C19 | C21 | H19 | 119.1° | 117.1° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.1° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | O6 | 35.1° | 42.8° |
| C20 | C19 | C21 | C22 | 146.7° | 137.6° |
| C21 | C19 | C20 | H201 | 51.5° | 179.5° |
| C21 | C19 | C20 | H202 | 68.5° | 59.5° |
| C21 | C19 | C20 | H203 | 171.5° | 60.5° |
| C19 | C21 | O6 | C22 | 178.2° | 179.6° |
| C19 | C21 | C22 | C23 | 38.4° | 179.5° |
| C19 | C21 | C22 | H22 | 141.6° | 1.7° |
| H19 | C19 | C20 | H201 | 168.5° | 61.0° |
| H19 | C19 | C20 | H202 | 48.5° | 59.0° |
| H19 | C19 | C20 | H203 | 71.5° | 179.0° |
| H19 | C19 | C21 | O6 | 154.2° | 159.9° |
| H19 | C19 | C21 | C22 | 27.6° | 20.5° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| O6 | C21 | C22 | C23 | 143.4° | 0.9° |
| O6 | C21 | C22 | H22 | 36.6° | 177.9° |
| C21 | C22 | C23 | H22 | 180.0° | 178.7° |
| C21 | C22 | C23 | C24 | 176.8° | 179.1° |
| C21 | C22 | C23 | H23 | 3.2° | 1.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 179.5° | 44.3° |
| C22 | C23 | C24 | H24 | 57.9° | 163.9° |
| H22 | C22 | C23 | C24 | 3.1° | 0.3° |
| H22 | C22 | C23 | H23 | 176.9° | 179.8° |
| C23 | C24 | C25 | H24 | 122.3° | 119.8° |
| C23 | C24 | C25 | H251 | 177.1° | 60.0° |
| C23 | C24 | C25 | H252 | 57.1° | 180.0° |
| C23 | C24 | C25 | H253 | 62.9° | 60.0° |
| H23 | C23 | C24 | C25 | 0.5° | 135.7° |
| H23 | C23 | C24 | H24 | 122.1° | 16.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| H24 | C24 | C25 | H251 | 60.5° | 179.8° |
| H24 | C24 | C25 | H252 | 179.5° | 60.2° |
| H24 | C24 | C25 | H253 | 59.5° | 59.8° |
| H251 | C25 | H252 | H253 | 120.0° | 119.9° |
