XSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.49Å | 1.57Å | |
| C2 | C23 | sing | 1.49Å | 1.50Å | |
| C2 | C19 | sing | 1.58Å | 1.56Å | |
| C3 | N4 | sing | 1.49Å | 1.49Å | |
| N4 | C5 | sing | 1.35Å | 1.39Å | |
| N4 | C18 | sing | 1.50Å | 1.51Å | |
| C5 | O6 | doub | 1.22Å | 1.29Å | |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | F17 | sing | 1.35Å | 1.44Å | |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | S13 | sing | 1.76Å | 1.75Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| S13 | N14 | sing | 1.66Å | 1.64Å | |
| S13 | O15 | doub | 1.42Å | 1.47Å | |
| S13 | O16 | doub | 1.42Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | N22 | sing | 1.50Å | 1.50Å | |
| N22 | C23 | sing | 1.49Å | 1.50Å | |
| N22 | C24 | sing | 1.35Å | 1.36Å | |
| C24 | O25 | doub | 1.22Å | 1.25Å | |
| C24 | C26 | sing | 1.46Å | 1.49Å | |
| C26 | C27 | doub | 1.35Å | 1.30Å | |
| C27 | C28 | sing | 1.47Å | 1.45Å | |
| C28 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.40Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C41 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.50Å | |
| C34 | N35 | sing | 1.47Å | 1.41Å | |
| N35 | N36 | sing | 1.29Å | 1.35Å | Aromatic |
| N35 | N39 | sing | 1.29Å | 1.38Å | Aromatic |
| N36 | N37 | doub | 1.29Å | 1.31Å | Aromatic |
| N37 | C38 | sing | 1.33Å | 1.43Å | Aromatic |
| C38 | N39 | doub | 1.31Å | 1.39Å | Aromatic |
| C38 | C40 | sing | 1.51Å | 1.50Å | |
| C41 | F42 | sing | 1.40Å | 1.31Å | |
| C41 | F43 | sing | 1.40Å | 1.31Å | |
| C41 | F44 | sing | 1.40Å | 1.34Å | |
| C11 | H48 | sing | 1.08Å | 1.08Å | |
| C18 | H53 | sing | 1.09Å | 1.10Å | |
| C18 | H52 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H55 | sing | 1.09Å | 1.10Å | |
| C21 | H54 | sing | 1.09Å | 1.10Å | |
| C23 | H56 | sing | 1.09Å | 1.10Å | |
| C23 | H57 | sing | 1.09Å | 1.10Å | |
| C26 | H58 | sing | 1.08Å | 1.08Å | |
| C27 | H59 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H46 | sing | 1.09Å | 1.10Å | |
| C3 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H47 | sing | 1.08Å | 1.08Å | |
| C12 | H49 | sing | 1.08Å | 1.08Å | |
| N14 | H51 | sing | 0.97Å | 1.00Å | |
| N14 | H50 | sing | 0.97Å | 1.00Å | |
| C29 | H60 | sing | 1.08Å | 1.08Å | |
| C30 | H61 | sing | 1.08Å | 1.08Å | |
| C32 | H62 | sing | 1.08Å | 1.08Å | |
| C34 | H64 | sing | 1.09Å | 1.10Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H65 | sing | 1.09Å | 1.10Å | |
| C40 | H67 | sing | 1.09Å | 1.10Å | |
| C40 | H66 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C23 | 125.8° | 129.3° |
| C3 | C2 | C19 | 96.4° | 100.7° |
| C2 | C3 | N4 | 96.9° | 104.6° |
| C3 | C2 | H1 | 110.2° | 108.6° |
| C2 | C3 | H46 | 112.5° | 110.5° |
| C2 | C3 | H45 | 112.5° | 110.4° |
| C23 | C2 | C19 | 100.6° | 100.6° |
| C2 | C23 | N22 | 100.5° | 104.6° |
| C2 | C23 | H56 | 111.7° | 110.4° |
| C2 | C23 | H57 | 111.7° | 110.4° |
| C23 | C2 | H1 | 111.2° | 108.5° |
| C2 | C19 | C18 | 100.1° | 97.8° |
| C2 | C19 | C21 | 103.3° | 97.8° |
| C2 | C19 | H20 | 109.5° | 112.5° |
| C19 | C2 | H1 | 110.2° | 106.4° |
| C3 | N4 | C5 | 122.5° | 126.2° |
| C3 | N4 | C18 | 110.7° | 107.7° |
| N4 | C3 | H46 | 112.5° | 110.4° |
| N4 | C3 | H45 | 112.5° | 110.4° |
| C5 | N4 | C18 | 126.6° | 126.1° |
| N4 | C5 | O6 | 121.6° | 119.9° |
| N4 | C5 | C7 | 117.0° | 120.0° |
| N4 | C18 | C19 | 101.2° | 102.4° |
| N4 | C18 | H53 | 111.5° | 110.8° |
| N4 | C18 | H52 | 111.5° | 111.0° |
| O6 | C5 | C7 | 121.4° | 120.0° |
| C5 | C7 | C8 | 117.3° | 120.2° |
| C5 | C7 | C12 | 122.3° | 120.1° |
| C8 | C7 | C12 | 120.4° | 119.7° |
| C7 | C8 | C9 | 119.7° | 119.8° |
| C7 | C8 | F17 | 119.6° | 120.1° |
| C7 | C12 | C11 | 119.8° | 119.9° |
| C7 | C12 | H49 | 120.1° | 120.1° |
| C9 | C8 | F17 | 120.6° | 120.1° |
| C8 | C9 | C10 | 118.5° | 120.2° |
| C8 | C9 | H47 | 120.7° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.3° |
| C9 | C10 | S13 | 121.2° | 119.9° |
| C10 | C9 | H47 | 120.7° | 119.9° |
| C11 | C10 | S13 | 118.6° | 119.8° |
| C10 | C11 | C12 | 121.4° | 120.2° |
| C10 | C11 | H48 | 119.3° | 119.9° |
| C10 | S13 | N14 | 109.1° | 107.2° |
| C10 | S13 | O15 | 102.2° | 106.4° |
| C10 | S13 | O16 | 107.0° | 106.4° |
| C12 | C11 | H48 | 119.4° | 119.9° |
| C11 | C12 | H49 | 120.1° | 120.1° |
| N14 | S13 | O15 | 106.4° | 106.4° |
| N14 | S13 | O16 | 113.0° | 106.4° |
| S13 | N14 | H51 | 109.5° | 120.0° |
| S13 | N14 | H50 | 109.5° | 120.0° |
| O15 | S13 | O16 | 118.4° | 123.1° |
| C18 | C19 | C21 | 122.4° | 124.1° |
| C19 | C18 | H53 | 111.5° | 110.8° |
| C19 | C18 | H52 | 111.5° | 110.8° |
| C18 | C19 | H20 | 109.8° | 111.2° |
| C19 | C21 | N22 | 99.4° | 102.4° |
| C21 | C19 | H20 | 110.4° | 111.3° |
| C19 | C21 | H55 | 111.9° | 110.8° |
| C19 | C21 | H54 | 111.9° | 110.8° |
| C21 | N22 | C23 | 113.0° | 107.8° |
| C21 | N22 | C24 | 120.7° | 126.1° |
| N22 | C21 | H55 | 111.9° | 110.8° |
| N22 | C21 | H54 | 111.9° | 110.8° |
| C23 | N22 | C24 | 126.3° | 126.1° |
| N22 | C23 | H56 | 111.6° | 110.4° |
| N22 | C23 | H57 | 111.6° | 110.5° |
| N22 | C24 | O25 | 119.5° | 120.0° |
| N22 | C24 | C26 | 117.0° | 120.0° |
| O25 | C24 | C26 | 123.4° | 120.0° |
| C24 | C26 | C27 | 120.5° | 120.0° |
| C24 | C26 | H58 | 119.7° | 120.0° |
| C26 | C27 | C28 | 124.3° | 120.0° |
| C27 | C26 | H58 | 119.7° | 120.0° |
| C26 | C27 | H59 | 117.8° | 120.0° |
| C27 | C28 | C29 | 118.4° | 120.1° |
| C27 | C28 | C33 | 121.7° | 120.2° |
| C28 | C27 | H59 | 117.8° | 120.0° |
| C29 | C28 | C33 | 119.9° | 119.7° |
| C28 | C29 | C30 | 120.6° | 119.8° |
| C28 | C29 | H60 | 119.7° | 120.1° |
| C28 | C33 | C32 | 120.9° | 119.8° |
| C28 | C33 | C34 | 121.5° | 120.1° |
| C29 | C30 | C31 | 118.8° | 120.2° |
| C30 | C29 | H60 | 119.7° | 120.1° |
| C29 | C30 | H61 | 120.6° | 119.9° |
| C30 | C31 | C32 | 121.8° | 120.4° |
| C30 | C31 | C41 | 119.3° | 119.8° |
| C31 | C30 | H61 | 120.6° | 119.9° |
| C32 | C31 | C41 | 118.9° | 119.8° |
| C31 | C32 | C33 | 118.0° | 120.2° |
| C31 | C32 | H62 | 121.0° | 119.9° |
| C31 | C41 | F42 | 115.6° | 109.5° |
| C31 | C41 | F43 | 115.1° | 109.5° |
| C31 | C41 | F44 | 115.3° | 109.5° |
| C32 | C33 | C34 | 117.4° | 120.1° |
| C33 | C32 | H62 | 121.0° | 120.0° |
| C33 | C34 | N35 | 110.0° | 109.5° |
| C33 | C34 | H64 | 109.3° | 109.5° |
| C33 | C34 | H63 | 109.3° | 109.5° |
| C34 | N35 | N36 | 124.9° | 125.4° |
| C34 | N35 | N39 | 121.1° | 125.5° |
| N35 | C34 | H64 | 109.3° | 109.5° |
| N35 | C34 | H63 | 109.3° | 109.4° |
| N36 | N35 | N39 | 113.9° | 109.1° |
| N35 | N36 | N37 | 106.4° | 108.7° |
| N35 | N39 | C38 | 102.7° | 107.9° |
| N36 | N37 | C38 | 109.2° | 107.4° |
| N37 | C38 | N39 | 107.8° | 106.9° |
| N37 | C38 | C40 | 124.7° | 126.5° |
| N39 | C38 | C40 | 127.5° | 126.5° |
| C38 | C40 | H65 | 109.5° | 109.5° |
| C38 | C40 | H67 | 109.5° | 109.5° |
| C38 | C40 | H66 | 109.5° | 109.5° |
| F42 | C41 | F43 | 105.8° | 109.5° |
| F42 | C41 | F44 | 99.2° | 109.5° |
| F43 | C41 | F44 | 104.0° | 109.4° |
| H53 | C18 | H52 | 109.4° | 110.8° |
| H55 | C21 | H54 | 109.5° | 110.9° |
| H56 | C23 | H57 | 109.5° | 110.4° |
| H46 | C3 | H45 | 109.5° | 110.4° |
| H51 | N14 | H50 | 109.5° | 120.0° |
| H64 | C34 | H63 | 109.5° | 109.4° |
| H65 | C40 | H67 | 109.4° | 109.5° |
| H65 | C40 | H66 | 109.5° | 109.4° |
| H67 | C40 | H66 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C23 | C19 | 106.0° | 113.4° |
| C3 | C2 | C23 | H1 | 137.3° | 135.2° |
| C3 | C2 | C19 | H1 | 114.3° | 113.2° |
| C2 | C3 | N4 | H46 | 117.9° | 118.9° |
| C2 | C3 | N4 | H45 | 117.9° | 118.8° |
| C2 | C3 | N4 | C5 | 151.4° | 173.2° |
| C2 | C3 | N4 | C18 | 34.0° | 6.8° |
| C3 | C2 | C19 | C18 | 55.3° | 50.1° |
| C3 | C2 | C19 | C21 | 177.7° | 176.3° |
| C3 | C2 | C23 | N22 | 144.7° | 148.3° |
| C3 | C2 | C19 | H20 | 60.0° | 66.8° |
| C3 | C2 | C23 | H56 | 96.8° | 92.9° |
| C3 | C2 | C23 | H57 | 26.2° | 29.5° |
| C2 | C3 | H46 | H45 | 125.9° | 122.4° |
| C23 | C2 | C19 | H1 | 117.4° | 113.1° |
| C23 | C2 | C3 | N4 | 161.2° | 148.4° |
| C23 | C2 | C19 | C18 | 176.4° | 176.2° |
| C23 | C2 | C19 | C21 | 49.4° | 50.1° |
| C2 | C23 | N22 | C21 | 17.5° | 6.7° |
| C2 | C23 | N22 | H56 | 118.5° | 118.8° |
| C2 | C23 | N22 | H57 | 118.6° | 118.8° |
| C2 | C23 | N22 | C24 | 161.5° | 173.2° |
| C23 | C2 | C19 | H20 | 68.3° | 66.9° |
| C2 | C23 | H56 | H57 | 124.2° | 122.3° |
| C23 | C2 | C3 | H46 | 43.4° | 29.6° |
| C23 | C2 | C3 | H45 | 80.9° | 92.8° |
| C19 | C2 | C3 | N4 | 53.2° | 35.1° |
| C2 | C19 | C18 | N4 | 34.5° | 45.6° |
| C2 | C19 | C18 | C21 | 112.9° | 105.0° |
| C2 | C19 | C18 | H20 | 115.2° | 117.9° |
| C2 | C19 | C21 | H20 | 117.0° | 118.0° |
| C2 | C19 | C21 | N22 | 36.6° | 45.6° |
| C19 | C2 | C23 | N22 | 38.7° | 35.0° |
| C2 | C19 | C18 | H53 | 153.2° | 72.6° |
| C2 | C19 | C18 | H52 | 84.1° | 164.0° |
| C2 | C19 | C21 | H55 | 154.9° | 163.9° |
| C2 | C19 | C21 | H54 | 81.7° | 72.6° |
| C19 | C2 | C23 | H56 | 157.2° | 153.8° |
| C19 | C2 | C23 | H57 | 79.8° | 83.9° |
| C19 | C2 | C3 | H46 | 64.7° | 83.8° |
| C19 | C2 | C3 | H45 | 171.1° | 153.8° |
| C3 | N4 | C5 | C18 | 173.8° | 180.0° |
| C3 | N4 | C5 | O6 | 8.8° | 5.3° |
| C3 | N4 | C5 | C7 | 173.6° | 174.7° |
| C3 | N4 | C18 | C19 | 0.0° | 25.8° |
| C3 | N4 | C18 | H53 | 118.6° | 92.4° |
| C3 | N4 | C18 | H52 | 118.7° | 144.0° |
| N4 | C3 | C2 | H1 | 61.1° | 76.5° |
| N4 | C3 | H46 | H45 | 125.9° | 122.4° |
| N4 | C5 | O6 | C7 | 177.5° | 180.0° |
| N4 | C5 | C7 | C8 | 77.7° | 145.3° |
| N4 | C5 | C7 | C12 | 103.8° | 35.5° |
| C5 | N4 | C18 | C19 | 174.4° | 154.2° |
| C5 | N4 | C18 | H53 | 55.8° | 87.6° |
| C5 | N4 | C18 | H52 | 66.9° | 36.0° |
| C5 | N4 | C3 | H46 | 90.8° | 67.9° |
| C5 | N4 | C3 | H45 | 33.5° | 54.4° |
| C18 | N4 | C5 | O6 | 165.0° | 174.7° |
| C18 | N4 | C5 | C7 | 12.6° | 5.3° |
| N4 | C18 | C19 | H53 | 118.6° | 118.2° |
| N4 | C18 | C19 | H52 | 118.7° | 118.4° |
| N4 | C18 | C19 | C21 | 147.4° | 150.6° |
| N4 | C18 | H53 | H52 | 123.8° | 123.7° |
| N4 | C18 | C19 | H20 | 80.7° | 72.3° |
| C18 | N4 | C3 | H46 | 83.9° | 112.1° |
| C18 | N4 | C3 | H45 | 151.9° | 125.6° |
| O6 | C5 | C7 | C8 | 104.7° | 34.7° |
| O6 | C5 | C7 | C12 | 73.9° | 144.5° |
| C5 | C7 | C8 | C12 | 178.5° | 179.2° |
| C5 | C7 | C8 | C9 | 177.4° | 180.0° |
| C5 | C7 | C8 | F17 | 4.5° | 0.0° |
| C5 | C7 | C12 | C11 | 177.3° | 179.7° |
| C5 | C7 | C12 | H49 | 2.6° | 0.4° |
| C7 | C8 | C9 | F17 | 178.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C7 | C12 | C11 | 1.1° | 0.5° |
| C7 | C8 | C9 | H47 | 179.8° | 179.5° |
| C8 | C7 | C12 | H49 | 178.9° | 179.5° |
| C12 | C7 | C8 | C9 | 1.1° | 0.8° |
| C12 | C7 | C8 | F17 | 176.9° | 179.2° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | H49 | 180.0° | 179.9° |
| C7 | C12 | C11 | H48 | 179.8° | 180.0° |
| C8 | C9 | C10 | H47 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.5° | 0.0° |
| C8 | C9 | C10 | S13 | 179.0° | 179.7° |
| F17 | C8 | C9 | C10 | 178.2° | 179.5° |
| F17 | C8 | C9 | H47 | 1.8° | 0.5° |
| C9 | C10 | C11 | S13 | 179.6° | 179.7° |
| C9 | C10 | C11 | C12 | 1.5° | 0.3° |
| C9 | C10 | S13 | N14 | 92.6° | 90.3° |
| C9 | C10 | S13 | O15 | 19.7° | 23.3° |
| C9 | C10 | S13 | O16 | 144.8° | 156.2° |
| C9 | C10 | C11 | H48 | 178.4° | 179.7° |
| C10 | C11 | C12 | H48 | 180.0° | 180.0° |
| C11 | C10 | S13 | N14 | 87.8° | 90.0° |
| C11 | C10 | S13 | O15 | 159.9° | 156.4° |
| C11 | C10 | S13 | O16 | 34.7° | 23.5° |
| C11 | C10 | C9 | H47 | 178.5° | 179.9° |
| C10 | C11 | C12 | H49 | 179.8° | 179.9° |
| S13 | C10 | C11 | C12 | 178.9° | 180.0° |
| C10 | S13 | N14 | O15 | 109.5° | 113.6° |
| C10 | S13 | N14 | O16 | 118.9° | 113.6° |
| C10 | S13 | O15 | O16 | 117.2° | 123.0° |
| S13 | C10 | C11 | H48 | 1.1° | 0.0° |
| S13 | C10 | C9 | H47 | 1.1° | 0.2° |
| C10 | S13 | N14 | H51 | 180.0° | 150.0° |
| C10 | S13 | N14 | H50 | 60.0° | 30.0° |
| N14 | S13 | O15 | O16 | 128.5° | 122.9° |
| S13 | N14 | H51 | H50 | 120.0° | 180.0° |
| O15 | S13 | N14 | H51 | 70.5° | 36.4° |
| O15 | S13 | N14 | H50 | 169.5° | 143.6° |
| O16 | S13 | N14 | H51 | 61.1° | 96.4° |
| O16 | S13 | N14 | H50 | 58.9° | 83.5° |
| C18 | C19 | C21 | H20 | 131.7° | 137.1° |
| C18 | C19 | C21 | N22 | 147.9° | 150.6° |
| C19 | C18 | H53 | H52 | 123.9° | 123.4° |
| C18 | C19 | C21 | H55 | 93.8° | 91.2° |
| C18 | C19 | C21 | H54 | 29.6° | 32.4° |
| C18 | C19 | C2 | H1 | 58.9° | 63.2° |
| C19 | C21 | N22 | H55 | 118.3° | 118.2° |
| C19 | C21 | N22 | H54 | 118.3° | 118.2° |
| C19 | C21 | N22 | C23 | 12.5° | 25.9° |
| C19 | C21 | N22 | C24 | 168.4° | 154.2° |
| C21 | C19 | C18 | H53 | 93.9° | 32.4° |
| C21 | C19 | C18 | H52 | 28.8° | 91.0° |
| C19 | C21 | H55 | H54 | 124.7° | 123.5° |
| C21 | C19 | C2 | H1 | 68.0° | 63.0° |
| C21 | N22 | C23 | C24 | 179.0° | 179.9° |
| C21 | N22 | C24 | O25 | 174.5° | 0.1° |
| C21 | N22 | C24 | C26 | 1.8° | 180.0° |
| N22 | C21 | C19 | H20 | 80.4° | 72.3° |
| N22 | C21 | H55 | H54 | 124.7° | 123.6° |
| C21 | N22 | C23 | H56 | 136.0° | 125.5° |
| C21 | N22 | C23 | H57 | 101.0° | 112.1° |
| C23 | N22 | C24 | O25 | 4.5° | 180.0° |
| C23 | N22 | C24 | C26 | 179.3° | 0.1° |
| C23 | N22 | C21 | H55 | 130.9° | 144.1° |
| C23 | N22 | C21 | H54 | 105.8° | 92.3° |
| N22 | C23 | H56 | H57 | 124.1° | 122.5° |
| N22 | C23 | C2 | H1 | 78.0° | 76.5° |
| N22 | C24 | O25 | C26 | 176.0° | 179.9° |
| N22 | C24 | C26 | C27 | 158.7° | 179.9° |
| C24 | N22 | C21 | H55 | 50.0° | 36.0° |
| C24 | N22 | C21 | H54 | 73.3° | 87.6° |
| C24 | N22 | C23 | H56 | 43.0° | 54.4° |
| C24 | N22 | C23 | H57 | 79.9° | 68.0° |
| N22 | C24 | C26 | H58 | 21.3° | 0.1° |
| O25 | C24 | C26 | C27 | 25.2° | 0.0° |
| O25 | C24 | C26 | H58 | 154.7° | 180.0° |
| C24 | C26 | C27 | H58 | 180.0° | 180.0° |
| C24 | C26 | C27 | C28 | 179.2° | 179.9° |
| C24 | C26 | C27 | H59 | 0.8° | 0.0° |
| C26 | C27 | C28 | H59 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 84.3° | 0.1° |
| C26 | C27 | C28 | C33 | 96.8° | 179.7° |
| C27 | C28 | C29 | C33 | 178.9° | 179.7° |
| C27 | C28 | C29 | C30 | 179.6° | 179.9° |
| C27 | C28 | C33 | C32 | 179.0° | 179.8° |
| C27 | C28 | C33 | C34 | 7.4° | 0.0° |
| C28 | C27 | C26 | H58 | 0.8° | 0.1° |
| C27 | C28 | C29 | H60 | 0.4° | 0.0° |
| C28 | C29 | C30 | H60 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.5° | 0.0° |
| C29 | C28 | C33 | C32 | 2.2° | 0.6° |
| C29 | C28 | C33 | C34 | 171.4° | 179.7° |
| C29 | C28 | C27 | H59 | 95.7° | 180.0° |
| C28 | C29 | C30 | H61 | 179.5° | 180.0° |
| C33 | C28 | C29 | C30 | 1.6° | 0.3° |
| C28 | C33 | C32 | C31 | 1.7° | 0.5° |
| C28 | C33 | C32 | C34 | 173.8° | 179.7° |
| C28 | C33 | C34 | N35 | 113.1° | 85.0° |
| C33 | C28 | C27 | H59 | 83.2° | 0.3° |
| C33 | C28 | C29 | H60 | 178.5° | 179.7° |
| C28 | C33 | C32 | H62 | 178.3° | 179.7° |
| C28 | C33 | C34 | H64 | 126.9° | 155.0° |
| C28 | C33 | C34 | H63 | 7.0° | 35.0° |
| C29 | C30 | C31 | H61 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C29 | C30 | C31 | C41 | 178.1° | 180.0° |
| C30 | C31 | C32 | C41 | 178.2° | 180.0° |
| C30 | C31 | C32 | C33 | 0.7° | 0.2° |
| C30 | C31 | C41 | F42 | 69.8° | 0.0° |
| C30 | C31 | C41 | F43 | 166.3° | 120.0° |
| C30 | C31 | C41 | F44 | 45.2° | 120.0° |
| C31 | C30 | C29 | H60 | 179.5° | 180.0° |
| C30 | C31 | C32 | H62 | 179.3° | 180.0° |
| C31 | C32 | C33 | H62 | 180.0° | 179.8° |
| C31 | C32 | C33 | C34 | 172.1° | 179.7° |
| C32 | C31 | C41 | F42 | 108.5° | 180.0° |
| C32 | C31 | C41 | F43 | 15.5° | 60.0° |
| C32 | C31 | C41 | F44 | 136.5° | 60.0° |
| C32 | C31 | C30 | H61 | 179.9° | 180.0° |
| C41 | C31 | C32 | C33 | 177.5° | 179.8° |
| C31 | C41 | F42 | F43 | 128.7° | 120.0° |
| C31 | C41 | F42 | F44 | 123.9° | 120.0° |
| C31 | C41 | F43 | F44 | 127.0° | 120.0° |
| C41 | C31 | C30 | H61 | 1.9° | 0.0° |
| C41 | C31 | C32 | H62 | 2.4° | 0.1° |
| C32 | C33 | C34 | N35 | 73.1° | 94.8° |
| C32 | C33 | C34 | H64 | 46.9° | 25.3° |
| C32 | C33 | C34 | H63 | 166.8° | 145.3° |
| C33 | C34 | N35 | H64 | 120.1° | 120.0° |
| C33 | C34 | N35 | H63 | 120.1° | 120.0° |
| C33 | C34 | N35 | N36 | 100.3° | 90.0° |
| C33 | C34 | N35 | N39 | 82.4° | 90.2° |
| C34 | C33 | C32 | H62 | 7.8° | 0.1° |
| C33 | C34 | H64 | H63 | 119.8° | 120.0° |
| C34 | N35 | N36 | N39 | 177.5° | 179.8° |
| C34 | N35 | N36 | N37 | 176.7° | 180.0° |
| C34 | N35 | N39 | C38 | 176.7° | 179.9° |
| N35 | C34 | H64 | H63 | 119.7° | 119.9° |
| N35 | N36 | N37 | C38 | 0.3° | 0.0° |
| N36 | N35 | N39 | C38 | 0.9° | 0.3° |
| N36 | N35 | C34 | H64 | 19.8° | 30.1° |
| N36 | N35 | C34 | H63 | 139.6° | 150.0° |
| N39 | N35 | N36 | N37 | 0.8° | 0.2° |
| N35 | N39 | C38 | N37 | 0.6° | 0.3° |
| N35 | N39 | C38 | C40 | 179.0° | 179.8° |
| N39 | N35 | C34 | H64 | 157.6° | 149.7° |
| N39 | N35 | C34 | H63 | 37.7° | 29.8° |
| N36 | N37 | C38 | N39 | 0.2° | 0.2° |
| N36 | N37 | C38 | C40 | 179.4° | 180.0° |
| N37 | C38 | N39 | C40 | 179.6° | 179.8° |
| N37 | C38 | C40 | H65 | 0.0° | 90.0° |
| N37 | C38 | C40 | H67 | 120.0° | 150.0° |
| N37 | C38 | C40 | H66 | 120.0° | 29.9° |
| N39 | C38 | C40 | H65 | 179.5° | 89.8° |
| N39 | C38 | C40 | H67 | 59.6° | 30.2° |
| N39 | C38 | C40 | H66 | 60.5° | 150.3° |
| C38 | C40 | H65 | H67 | 120.0° | 120.0° |
| C38 | C40 | H65 | H66 | 120.0° | 120.0° |
| C38 | C40 | H67 | H66 | 120.0° | 120.1° |
| F42 | C41 | F43 | F44 | 104.0° | 120.0° |
| H48 | C11 | C12 | H49 | 0.2° | 0.0° |
| H53 | C18 | C19 | H20 | 38.0° | 169.5° |
| H52 | C18 | C19 | H20 | 160.7° | 46.1° |
| H20 | C19 | C21 | H55 | 37.9° | 45.9° |
| H20 | C19 | C21 | H54 | 161.2° | 169.5° |
| H20 | C19 | C2 | H1 | 174.3° | 180.0° |
| H56 | C23 | C2 | H1 | 40.5° | 42.3° |
| H57 | C23 | C2 | H1 | 163.4° | 164.6° |
| H58 | C26 | C27 | H59 | 179.2° | 180.0° |
| H1 | C2 | C3 | H46 | 179.0° | 164.7° |
| H1 | C2 | C3 | H45 | 56.7° | 42.3° |
| H60 | C29 | C30 | H61 | 0.5° | 0.1° |
| H65 | C40 | H67 | H66 | 120.0° | 119.9° |
