A1JNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C5 | doub | 1.21Å | 1.21Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | N4 | sing | 1.46Å | 1.45Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.39Å | |
| C19 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C17 | CL18 | sing | 1.74Å | 1.75Å | |
| C2 | C22 | sing | 1.51Å | 1.53Å | |
| C44 | C41 | sing | 1.53Å | 1.53Å | |
| C22 | N30 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| N30 | C31 | sing | 1.35Å | 1.32Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C43 | C41 | sing | 1.53Å | 1.53Å | |
| O45 | C31 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C41 | C32 | sing | 1.53Å | 1.55Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C32 | N33 | sing | 1.47Å | 1.45Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| N33 | C34 | sing | 1.35Å | 1.36Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | O40 | doub | 1.22Å | 1.23Å | |
| C34 | C35 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C35 | C36 | doub | 1.37Å | 1.34Å | Aromatic |
| C35 | S39 | sing | 1.76Å | 1.72Å | Aromatic |
| C36 | C37 | sing | 1.37Å | 1.45Å | Aromatic |
| S39 | C38 | sing | 1.71Å | 1.68Å | Aromatic |
| C37 | C38 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C42 | H42C | sing | 1.09Å | 1.10Å | |
| C43 | H43C | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| C44 | H44C | sing | 1.09Å | 1.10Å | |
| N30 | H30 | sing | 0.97Å | 1.00Å | |
| N33 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C5 | N4 | 122.4° | 120.0° |
| O13 | C5 | C6 | 119.5° | 120.0° |
| C20 | C21 | C15 | 120.5° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C20 | C21 | H21 | 119.7° | 119.9° |
| C21 | C15 | C14 | 120.4° | 119.9° |
| C21 | C15 | C16 | 119.5° | 120.1° |
| C15 | C21 | H21 | 119.8° | 120.0° |
| N4 | C5 | C6 | 117.7° | 120.0° |
| C5 | N4 | C14 | 124.2° | 120.0° |
| C5 | N4 | N3 | 115.8° | 120.0° |
| C5 | C6 | H6B | 109.5° | 109.4° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C15 | C14 | N4 | 113.7° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H14A | 108.4° | 109.5° |
| C15 | C14 | H14B | 108.4° | 109.5° |
| C14 | N4 | N3 | 119.5° | 120.0° |
| N4 | C14 | H14A | 108.4° | 109.4° |
| N4 | C14 | H14B | 108.4° | 109.5° |
| C20 | C19 | C17 | 118.2° | 120.0° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C15 | C16 | C17 | 118.5° | 119.9° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| N4 | N3 | C2 | 124.3° | 120.0° |
| N4 | N3 | H3 | 117.9° | 120.0° |
| C19 | C17 | C16 | 122.7° | 120.0° |
| C19 | C17 | CL18 | 119.1° | 120.0° |
| C17 | C19 | H19 | 120.9° | 120.0° |
| C16 | C17 | CL18 | 118.2° | 120.0° |
| C17 | C16 | H16 | 120.7° | 120.0° |
| N3 | C2 | O1 | 122.8° | 120.0° |
| N3 | C2 | C22 | 115.1° | 120.0° |
| C2 | N3 | H3 | 117.8° | 120.0° |
| O1 | C2 | C22 | 122.0° | 120.0° |
| C2 | C22 | N30 | 112.3° | 109.5° |
| C2 | C22 | C23 | 113.0° | 109.5° |
| C2 | C22 | H22 | 107.2° | 109.5° |
| C44 | C41 | C43 | 108.8° | 109.5° |
| C44 | C41 | C32 | 109.0° | 109.5° |
| C44 | C41 | C42 | 109.2° | 109.5° |
| C41 | C44 | H44A | 109.5° | 109.5° |
| C41 | C44 | H44B | 109.4° | 109.5° |
| C41 | C44 | H44C | 109.4° | 109.5° |
| N30 | C22 | C23 | 109.0° | 109.5° |
| C22 | N30 | C31 | 122.9° | 120.0° |
| N30 | C22 | H22 | 108.2° | 109.4° |
| C22 | N30 | H30 | 118.5° | 120.0° |
| C22 | C23 | C24 | 113.6° | 109.5° |
| C23 | C22 | H22 | 107.0° | 109.5° |
| C22 | C23 | H23A | 108.4° | 109.5° |
| C22 | C23 | H23B | 108.4° | 109.5° |
| N30 | C31 | O45 | 123.8° | 119.9° |
| N30 | C31 | C32 | 113.8° | 120.0° |
| C31 | N30 | H30 | 118.6° | 119.9° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C23 | C24 | C29 | 120.6° | 120.0° |
| C24 | C23 | H23A | 108.4° | 109.5° |
| C24 | C23 | H23B | 108.5° | 109.5° |
| C43 | C41 | C32 | 110.6° | 109.5° |
| C43 | C41 | C42 | 109.3° | 109.5° |
| C41 | C43 | H43C | 109.5° | 109.5° |
| C41 | C43 | H43A | 109.4° | 109.5° |
| C41 | C43 | H43B | 109.5° | 109.5° |
| O45 | C31 | C32 | 122.4° | 120.0° |
| C31 | C32 | C41 | 116.1° | 109.4° |
| C31 | C32 | N33 | 106.7° | 109.5° |
| C31 | C32 | H32 | 105.8° | 109.5° |
| C32 | C41 | C42 | 110.0° | 109.5° |
| C41 | C32 | N33 | 115.0° | 109.5° |
| C41 | C32 | H32 | 105.7° | 109.5° |
| C41 | C42 | H42A | 109.5° | 109.5° |
| C41 | C42 | H42B | 109.5° | 109.5° |
| C41 | C42 | H42C | 109.5° | 109.5° |
| C32 | N33 | C34 | 121.3° | 120.0° |
| N33 | C32 | H32 | 106.8° | 109.5° |
| C32 | N33 | H33 | 119.3° | 119.9° |
| C25 | C24 | C29 | 118.1° | 120.0° |
| C24 | C25 | C26 | 121.1° | 120.0° |
| C24 | C25 | H25 | 119.4° | 120.0° |
| C24 | C29 | C28 | 121.1° | 120.0° |
| C24 | C29 | H29 | 119.4° | 120.1° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C29 | C28 | C27 | 120.1° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | H29 | 119.5° | 120.0° |
| N33 | C34 | O40 | 123.1° | 120.0° |
| N33 | C34 | C35 | 116.8° | 120.0° |
| C34 | N33 | H33 | 119.4° | 120.1° |
| C26 | C27 | C28 | 119.8° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.1° | 119.9° |
| O40 | C34 | C35 | 120.1° | 120.0° |
| C34 | C35 | C36 | 132.2° | 125.5° |
| C34 | C35 | S39 | 117.9° | 125.4° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C36 | C35 | S39 | 109.8° | 109.1° |
| C35 | C36 | C37 | 113.5° | 113.3° |
| C35 | C36 | H36 | 123.3° | 123.3° |
| C35 | S39 | C38 | 93.1° | 91.5° |
| C36 | C37 | C38 | 111.2° | 115.1° |
| C37 | C36 | H36 | 123.3° | 123.4° |
| C36 | C37 | H37 | 124.4° | 122.5° |
| S39 | C38 | C37 | 112.4° | 111.0° |
| S39 | C38 | H38 | 123.8° | 124.5° |
| C38 | C37 | H37 | 124.4° | 122.5° |
| C37 | C38 | H38 | 123.8° | 124.5° |
| H6B | C6 | H1 | 109.5° | 109.5° |
| H6B | C6 | H6A | 109.5° | 109.5° |
| H1 | C6 | H6A | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H42A | C42 | H42B | 109.5° | 109.4° |
| H42A | C42 | H42C | 109.5° | 109.5° |
| H42B | C42 | H42C | 109.5° | 109.5° |
| H43C | C43 | H43A | 109.5° | 109.5° |
| H43C | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.4° |
| H44A | C44 | H44B | 109.5° | 109.4° |
| H44A | C44 | H44C | 109.5° | 109.5° |
| H44B | C44 | H44C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C5 | N4 | C6 | 173.2° | 180.0° |
| O13 | C5 | N4 | C14 | 10.2° | 0.1° |
| O13 | C5 | N4 | N3 | 177.7° | 180.0° |
| O13 | C5 | C6 | H6B | 0.0° | 180.0° |
| O13 | C5 | C6 | H1 | 120.0° | 60.0° |
| O13 | C5 | C6 | H6A | 120.0° | 60.0° |
| C20 | C21 | C15 | H21 | 180.0° | 179.9° |
| C20 | C21 | C15 | C14 | 175.6° | 179.7° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C15 | C16 | 0.4° | 0.1° |
| C21 | C20 | C19 | C17 | 0.2° | 0.1° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| C21 | C15 | C14 | C16 | 176.0° | 179.8° |
| C21 | C15 | C14 | N4 | 101.7° | 90.2° |
| C15 | C21 | C20 | C19 | 0.3° | 0.1° |
| C21 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C15 | C14 | H14A | 137.7° | 29.8° |
| C21 | C15 | C14 | H14B | 19.0° | 149.8° |
| C21 | C15 | C16 | H16 | 179.7° | 179.9° |
| C5 | N4 | C14 | C15 | 136.3° | 84.9° |
| C5 | N4 | C14 | N3 | 171.8° | 180.0° |
| C5 | N4 | N3 | C2 | 78.2° | 75.0° |
| C5 | N4 | N3 | H3 | 101.7° | 104.8° |
| N4 | C5 | C6 | H6B | 173.4° | 0.0° |
| N4 | C5 | C6 | H1 | 66.6° | 120.0° |
| N4 | C5 | C6 | H6A | 53.4° | 120.0° |
| C5 | N4 | C14 | H14A | 103.1° | 155.0° |
| C5 | N4 | C14 | H14B | 15.7° | 35.1° |
| C6 | C5 | N4 | C14 | 163.0° | 180.0° |
| C6 | C5 | N4 | N3 | 9.1° | 0.0° |
| C5 | C6 | H6B | H1 | 120.0° | 120.0° |
| C5 | C6 | H6B | H6A | 120.0° | 120.0° |
| C5 | C6 | H1 | H6A | 120.0° | 120.0° |
| C15 | C14 | N4 | H14A | 120.6° | 120.1° |
| C15 | C14 | N4 | H14B | 120.6° | 120.0° |
| C15 | C14 | N4 | N3 | 51.8° | 95.0° |
| C14 | C15 | C16 | C17 | 175.7° | 179.8° |
| C14 | C15 | C21 | H21 | 4.4° | 0.2° |
| C15 | C14 | H14A | H14B | 118.0° | 120.0° |
| C14 | C15 | C16 | H16 | 4.3° | 0.3° |
| N4 | C14 | C15 | C16 | 82.4° | 90.0° |
| C14 | N4 | N3 | C2 | 109.3° | 104.9° |
| C14 | N4 | N3 | H3 | 70.8° | 75.3° |
| N4 | C14 | H14A | H14B | 118.1° | 120.0° |
| C20 | C19 | C17 | H19 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 0.1° | 0.0° |
| C20 | C19 | C17 | CL18 | 179.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C15 | C16 | C17 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL18 | 179.1° | 180.0° |
| C16 | C15 | C21 | H21 | 179.6° | 180.0° |
| C16 | C15 | C14 | H14A | 38.2° | 150.0° |
| C16 | C15 | C14 | H14B | 157.0° | 30.1° |
| N4 | N3 | C2 | H3 | 180.0° | 179.8° |
| N4 | N3 | C2 | O1 | 1.6° | 0.2° |
| N4 | N3 | C2 | C22 | 174.7° | 179.7° |
| N3 | N4 | C14 | H14A | 68.8° | 25.0° |
| N3 | N4 | C14 | H14B | 172.5° | 145.0° |
| C19 | C17 | C16 | CL18 | 179.0° | 180.0° |
| C17 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C17 | C16 | H16 | 179.8° | 180.0° |
| C16 | C17 | C19 | H19 | 179.9° | 180.0° |
| N3 | C2 | O1 | C22 | 176.0° | 180.0° |
| N3 | C2 | C22 | N30 | 178.6° | 180.0° |
| N3 | C2 | C22 | C23 | 54.9° | 60.0° |
| N3 | C2 | C22 | H22 | 62.7° | 60.0° |
| O1 | C2 | C22 | N30 | 5.1° | 0.0° |
| O1 | C2 | C22 | C23 | 128.8° | 120.0° |
| O1 | C2 | N3 | H3 | 178.4° | 180.0° |
| O1 | C2 | C22 | H22 | 113.6° | 120.0° |
| CL18 | C17 | C16 | H16 | 0.8° | 0.0° |
| CL18 | C17 | C19 | H19 | 0.9° | 0.0° |
| C2 | C22 | N30 | C23 | 125.9° | 120.0° |
| C2 | C22 | N30 | H22 | 118.1° | 120.0° |
| C2 | C22 | C23 | H22 | 117.7° | 120.0° |
| C2 | C22 | N30 | C31 | 114.6° | 155.0° |
| C2 | C22 | C23 | C24 | 175.8° | 175.0° |
| C22 | C2 | N3 | H3 | 5.3° | 0.1° |
| C2 | C22 | C23 | H23A | 63.6° | 65.0° |
| C2 | C22 | C23 | H23B | 55.2° | 55.0° |
| C2 | C22 | N30 | H30 | 65.4° | 25.0° |
| C44 | C41 | C43 | C32 | 119.7° | 120.0° |
| C44 | C41 | C43 | C42 | 119.1° | 120.0° |
| C44 | C41 | C32 | C31 | 57.7° | 64.6° |
| C44 | C41 | C32 | C42 | 119.6° | 120.0° |
| C44 | C41 | C32 | N33 | 176.6° | 55.4° |
| C44 | C41 | C32 | H32 | 59.1° | 175.4° |
| C44 | C41 | C42 | H42A | 180.0° | 175.5° |
| C44 | C41 | C42 | H42B | 60.0° | 55.5° |
| C44 | C41 | C42 | H42C | 60.0° | 64.5° |
| C44 | C41 | C43 | H43C | 180.0° | 60.0° |
| C44 | C41 | C43 | H43A | 60.0° | 60.0° |
| C44 | C41 | C43 | H43B | 60.0° | 180.0° |
| C41 | C44 | H44A | H44B | 120.0° | 120.0° |
| C41 | C44 | H44A | H44C | 120.0° | 120.0° |
| C41 | C44 | H44B | H44C | 120.0° | 120.1° |
| N30 | C22 | C23 | H22 | 116.8° | 120.0° |
| C22 | N30 | C31 | H30 | 180.0° | 179.9° |
| N30 | C22 | C23 | C24 | 58.7° | 65.0° |
| C22 | N30 | C31 | O45 | 9.1° | 5.3° |
| C22 | N30 | C31 | C32 | 171.4° | 174.7° |
| N30 | C22 | C23 | H23A | 61.9° | 55.0° |
| N30 | C22 | C23 | H23B | 179.3° | 175.0° |
| C23 | C22 | N30 | C31 | 119.4° | 84.9° |
| C22 | C23 | C24 | H23A | 120.6° | 120.0° |
| C22 | C23 | C24 | H23B | 120.6° | 120.0° |
| C22 | C23 | C24 | C25 | 84.7° | 90.0° |
| C22 | C23 | C24 | C29 | 89.5° | 90.3° |
| C22 | C23 | H23A | H23B | 118.1° | 120.0° |
| C23 | C22 | N30 | H30 | 60.6° | 95.0° |
| N30 | C31 | O45 | C32 | 179.5° | 180.0° |
| N30 | C31 | C32 | C41 | 97.8° | 86.0° |
| N30 | C31 | C32 | N33 | 132.5° | 154.0° |
| C31 | N30 | C22 | H22 | 3.5° | 35.0° |
| N30 | C31 | C32 | H32 | 19.0° | 34.0° |
| C23 | C24 | C25 | C29 | 174.3° | 179.7° |
| C23 | C24 | C25 | C26 | 174.0° | 179.7° |
| C23 | C24 | C29 | C28 | 174.0° | 179.7° |
| C24 | C23 | C22 | H22 | 58.1° | 55.0° |
| C24 | C23 | H23A | H23B | 118.1° | 120.0° |
| C23 | C24 | C25 | H25 | 6.0° | 0.3° |
| C23 | C24 | C29 | H29 | 6.0° | 0.3° |
| C43 | C41 | C32 | C31 | 61.8° | 175.4° |
| C43 | C41 | C32 | C42 | 120.8° | 120.0° |
| C43 | C41 | C32 | N33 | 63.8° | 64.6° |
| C43 | C41 | C32 | H32 | 178.7° | 55.4° |
| C43 | C41 | C42 | H42A | 61.1° | 55.5° |
| C43 | C41 | C42 | H42B | 58.9° | 64.5° |
| C43 | C41 | C42 | H42C | 178.9° | 175.5° |
| C41 | C43 | H43C | H43A | 120.0° | 120.0° |
| C41 | C43 | H43C | H43B | 120.0° | 120.0° |
| C41 | C43 | H43A | H43B | 120.0° | 119.9° |
| C43 | C41 | C44 | H44A | 180.0° | 180.0° |
| C43 | C41 | C44 | H44B | 60.0° | 60.0° |
| C43 | C41 | C44 | H44C | 60.0° | 60.0° |
| O45 | C31 | C32 | C41 | 81.7° | 94.0° |
| O45 | C31 | C32 | N33 | 48.0° | 26.0° |
| O45 | C31 | C32 | H32 | 161.4° | 146.1° |
| O45 | C31 | N30 | H30 | 170.9° | 174.8° |
| C31 | C32 | C41 | N33 | 125.7° | 120.0° |
| C31 | C32 | C41 | H32 | 116.9° | 120.0° |
| C31 | C32 | C41 | C42 | 177.4° | 55.4° |
| C31 | C32 | N33 | H32 | 112.7° | 120.0° |
| C31 | C32 | N33 | C34 | 123.8° | 155.0° |
| C32 | C31 | N30 | H30 | 8.6° | 5.2° |
| C31 | C32 | N33 | H33 | 56.2° | 25.0° |
| C41 | C32 | N33 | H32 | 116.9° | 120.0° |
| C41 | C32 | N33 | C34 | 105.8° | 85.0° |
| C32 | C41 | C42 | H42A | 60.5° | 64.5° |
| C32 | C41 | C42 | H42B | 179.5° | 175.5° |
| C32 | C41 | C42 | H42C | 59.5° | 55.5° |
| C32 | C41 | C43 | H43C | 60.3° | 60.0° |
| C32 | C41 | C43 | H43A | 59.7° | 180.0° |
| C32 | C41 | C43 | H43B | 179.6° | 60.1° |
| C32 | C41 | C44 | H44A | 59.3° | 60.0° |
| C32 | C41 | C44 | H44B | 179.3° | 180.0° |
| C32 | C41 | C44 | H44C | 60.7° | 60.0° |
| C41 | C32 | N33 | H33 | 74.2° | 95.0° |
| C42 | C41 | C32 | N33 | 57.0° | 175.4° |
| C42 | C41 | C32 | H32 | 60.5° | 64.6° |
| C41 | C42 | H42A | H42B | 120.0° | 120.0° |
| C41 | C42 | H42A | H42C | 120.0° | 120.0° |
| C41 | C42 | H42B | H42C | 120.0° | 120.0° |
| C42 | C41 | C43 | H43C | 60.9° | 180.0° |
| C42 | C41 | C43 | H43A | 179.1° | 60.0° |
| C42 | C41 | C43 | H43B | 59.1° | 59.9° |
| C42 | C41 | C44 | H44A | 60.8° | 60.0° |
| C42 | C41 | C44 | H44B | 59.2° | 60.0° |
| C42 | C41 | C44 | H44C | 179.2° | 180.0° |
| C32 | N33 | C34 | H33 | 180.0° | 180.0° |
| C32 | N33 | C34 | O40 | 5.2° | 0.0° |
| C32 | N33 | C34 | C35 | 173.5° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C25 | C24 | C29 | C28 | 0.3° | 0.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C24 | C23 | H23A | 154.7° | 30.0° |
| C25 | C24 | C23 | H23B | 35.9° | 150.0° |
| C25 | C24 | C29 | H29 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 0.3° | 0.0° |
| C24 | C29 | C28 | H29 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 0.3° | 0.1° |
| C24 | C29 | C28 | H28 | 179.7° | 180.0° |
| C29 | C24 | C23 | H23A | 31.2° | 149.7° |
| C29 | C24 | C23 | H23B | 149.9° | 29.7° |
| C29 | C24 | C25 | H25 | 179.7° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 179.9° |
| C29 | C28 | C27 | C26 | 0.1° | 0.1° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | H27 | 179.9° | 179.9° |
| N33 | C34 | O40 | C35 | 178.6° | 180.0° |
| N33 | C34 | C35 | C36 | 9.2° | 180.0° |
| N33 | C34 | C35 | S39 | 171.1° | 0.3° |
| C34 | N33 | C32 | H32 | 11.1° | 35.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| O40 | C34 | C35 | C36 | 169.5° | 0.1° |
| O40 | C34 | C35 | S39 | 10.1° | 179.7° |
| O40 | C34 | N33 | H33 | 174.8° | 180.0° |
| C34 | C35 | C36 | S39 | 179.6° | 179.7° |
| C34 | C35 | C36 | C37 | 179.9° | 180.0° |
| C34 | C35 | S39 | C38 | 179.9° | 179.9° |
| C34 | C35 | C36 | H36 | 0.1° | 0.1° |
| C35 | C34 | N33 | H33 | 6.5° | 0.0° |
| C28 | C27 | C26 | H26 | 179.9° | 180.0° |
| C27 | C28 | C29 | H29 | 179.7° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C36 | C35 | S39 | C38 | 0.2° | 0.4° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C35 | C36 | C37 | H37 | 179.9° | 180.0° |
| S39 | C35 | C36 | C37 | 0.2° | 0.3° |
| C35 | S39 | C38 | C37 | 0.2° | 0.4° |
| S39 | C35 | C36 | H36 | 179.7° | 179.8° |
| C35 | S39 | C38 | H38 | 179.8° | 179.9° |
| C36 | C37 | C38 | S39 | 0.1° | 0.3° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | H38 | 179.9° | 180.0° |
| S39 | C38 | C37 | H38 | 180.0° | 179.7° |
| S39 | C38 | C37 | H37 | 179.9° | 179.7° |
| C38 | C37 | C36 | H36 | 179.9° | 180.0° |
| H6B | C6 | H1 | H6A | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23A | 178.7° | 175.0° |
| H22 | C22 | C23 | H23B | 62.6° | 65.1° |
| H22 | C22 | N30 | H30 | 176.6° | 145.0° |
| H26 | C26 | C25 | H25 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H28 | C28 | C27 | H27 | 0.1° | 0.0° |
| H28 | C28 | C29 | H29 | 0.3° | 0.0° |
| H32 | C32 | N33 | H33 | 168.9° | 145.0° |
| H36 | C36 | C37 | H37 | 0.2° | 0.0° |
| H37 | C37 | C38 | H38 | 0.0° | 0.0° |
| H42A | C42 | H42B | H42C | 120.0° | 119.9° |
| H43C | C43 | H43A | H43B | 120.0° | 120.0° |
| H44A | C44 | H44B | H44C | 120.0° | 120.0° |
