XUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.40Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | O5 | doub | 1.21Å | 1.24Å | |
| C4 | N6 | sing | 1.35Å | 1.38Å | |
| N6 | C7 | sing | 1.47Å | 1.51Å | |
| N6 | C11 | sing | 1.47Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C12 | sing | 1.51Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.44Å | |
| C14 | C35 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.27Å | |
| C15 | N17 | sing | 1.35Å | 1.39Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | C33 | sing | 1.46Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.57Å | |
| C19 | O20 | doub | 1.21Å | 1.25Å | |
| C19 | N21 | sing | 1.35Å | 1.39Å | |
| N21 | C22 | sing | 1.46Å | 1.50Å | |
| N21 | C23 | sing | 1.47Å | 1.44Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C32 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.43Å | 1.42Å | |
| C27 | C30 | sing | 1.40Å | 1.44Å | Aromatic |
| C28 | N29 | trip | 1.14Å | 1.13Å | |
| C30 | CL31 | sing | 1.74Å | 1.75Å | |
| C30 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | C34 | sing | 1.53Å | 1.56Å | |
| C34 | C35 | sing | 1.51Å | 1.50Å | |
| C35 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | H49 | sing | 1.09Å | 1.10Å | |
| C10 | H48 | sing | 1.09Å | 1.10Å | |
| C11 | H50 | sing | 1.09Å | 1.10Å | |
| C11 | H51 | sing | 1.09Å | 1.10Å | |
| C13 | H52 | sing | 1.08Å | 1.08Å | |
| C18 | H54 | sing | 1.09Å | 1.10Å | |
| C18 | H53 | sing | 1.09Å | 1.10Å | |
| C22 | H56 | sing | 1.09Å | 1.10Å | |
| C22 | H55 | sing | 1.09Å | 1.10Å | |
| C22 | H57 | sing | 1.09Å | 1.10Å | |
| C23 | H59 | sing | 1.09Å | 1.10Å | |
| C23 | H58 | sing | 1.09Å | 1.10Å | |
| C25 | H60 | sing | 1.08Å | 1.08Å | |
| C26 | H61 | sing | 1.08Å | 1.08Å | |
| C1 | H38 | sing | 1.09Å | 1.10Å | |
| C1 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H39 | sing | 1.09Å | 1.10Å | |
| C3 | H41 | sing | 1.09Å | 1.10Å | |
| C3 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H44 | sing | 1.09Å | 1.10Å | |
| C7 | H43 | sing | 1.09Å | 1.10Å | |
| C8 | H46 | sing | 1.09Å | 1.10Å | |
| C8 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | H62 | sing | 1.08Å | 1.08Å | |
| C33 | H64 | sing | 1.09Å | 1.10Å | |
| C33 | H63 | sing | 1.09Å | 1.10Å | |
| C34 | H66 | sing | 1.09Å | 1.10Å | |
| C34 | H65 | sing | 1.09Å | 1.10Å | |
| C36 | H67 | sing | 1.08Å | 1.08Å | |
| C37 | H68 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 112.1° | 114.0° |
| O2 | C1 | H38 | 109.5° | 109.5° |
| O2 | C1 | H40 | 109.5° | 109.4° |
| O2 | C1 | H39 | 109.5° | 109.4° |
| O2 | C3 | C4 | 104.7° | 109.5° |
| O2 | C3 | H41 | 110.7° | 109.4° |
| O2 | C3 | H42 | 110.7° | 109.5° |
| C3 | C4 | O5 | 122.4° | 120.0° |
| C3 | C4 | N6 | 116.2° | 120.0° |
| C4 | C3 | H41 | 110.6° | 109.5° |
| C4 | C3 | H42 | 110.7° | 109.5° |
| O5 | C4 | N6 | 121.4° | 120.1° |
| C4 | N6 | C7 | 122.1° | 120.6° |
| C4 | N6 | C11 | 123.3° | 120.7° |
| C7 | N6 | C11 | 114.1° | 118.8° |
| N6 | C7 | C8 | 107.8° | 108.8° |
| N6 | C7 | H44 | 109.9° | 109.7° |
| N6 | C7 | H43 | 109.9° | 109.6° |
| N6 | C11 | C10 | 105.8° | 108.8° |
| N6 | C11 | H50 | 110.4° | 109.6° |
| N6 | C11 | H51 | 110.4° | 109.7° |
| C7 | C8 | C9 | 109.6° | 109.3° |
| C8 | C7 | H44 | 109.9° | 109.6° |
| C8 | C7 | H43 | 109.9° | 109.5° |
| C7 | C8 | H46 | 109.4° | 109.5° |
| C7 | C8 | H45 | 109.5° | 109.5° |
| C8 | C9 | C10 | 113.1° | 109.6° |
| C8 | C9 | C12 | 114.5° | 109.4° |
| C9 | C8 | H46 | 109.4° | 109.5° |
| C9 | C8 | H45 | 109.4° | 109.5° |
| C8 | C9 | H47 | 107.0° | 109.5° |
| C10 | C9 | C12 | 106.4° | 109.4° |
| C9 | C10 | C11 | 106.0° | 109.3° |
| C9 | C10 | H49 | 110.3° | 109.5° |
| C9 | C10 | H48 | 110.3° | 109.5° |
| C10 | C9 | H47 | 107.3° | 109.4° |
| C9 | C12 | C13 | 123.2° | 119.9° |
| C9 | C12 | C37 | 116.9° | 119.9° |
| C12 | C9 | H47 | 108.2° | 109.5° |
| C11 | C10 | H49 | 110.3° | 109.5° |
| C11 | C10 | H48 | 110.3° | 109.5° |
| C10 | C11 | H50 | 110.4° | 109.6° |
| C10 | C11 | H51 | 110.3° | 109.6° |
| C13 | C12 | C37 | 119.8° | 120.2° |
| C12 | C13 | C14 | 120.4° | 119.6° |
| C12 | C13 | H52 | 119.8° | 120.2° |
| C12 | C37 | C36 | 119.5° | 120.4° |
| C12 | C37 | H68 | 120.3° | 119.8° |
| C13 | C14 | C15 | 120.2° | 121.2° |
| C13 | C14 | C35 | 120.4° | 120.0° |
| C14 | C13 | H52 | 119.8° | 120.2° |
| C15 | C14 | C35 | 119.4° | 118.8° |
| C14 | C15 | O16 | 120.2° | 120.5° |
| C14 | C15 | N17 | 117.0° | 119.1° |
| C14 | C35 | C34 | 121.0° | 119.2° |
| C14 | C35 | C36 | 117.0° | 119.8° |
| O16 | C15 | N17 | 122.7° | 120.4° |
| C15 | N17 | C18 | 119.3° | 119.5° |
| C15 | N17 | C33 | 124.4° | 121.2° |
| C18 | N17 | C33 | 115.5° | 119.4° |
| N17 | C18 | C19 | 107.2° | 109.4° |
| N17 | C18 | H54 | 110.0° | 109.4° |
| N17 | C18 | H53 | 110.0° | 109.5° |
| N17 | C33 | C34 | 107.0° | 111.1° |
| N17 | C33 | H64 | 110.0° | 109.2° |
| N17 | C33 | H63 | 110.1° | 109.2° |
| C18 | C19 | O20 | 122.4° | 120.0° |
| C18 | C19 | N21 | 117.3° | 119.9° |
| C19 | C18 | H54 | 110.0° | 109.5° |
| C19 | C18 | H53 | 110.0° | 109.5° |
| O20 | C19 | N21 | 120.3° | 120.0° |
| C19 | N21 | C22 | 123.9° | 120.1° |
| C19 | N21 | C23 | 118.6° | 120.0° |
| C22 | N21 | C23 | 117.5° | 120.0° |
| N21 | C22 | H56 | 109.5° | 109.4° |
| N21 | C22 | H55 | 109.5° | 109.5° |
| N21 | C22 | H57 | 109.4° | 109.5° |
| N21 | C23 | C24 | 112.5° | 109.5° |
| N21 | C23 | H59 | 108.7° | 109.4° |
| N21 | C23 | H58 | 108.7° | 109.5° |
| C23 | C24 | C25 | 118.3° | 119.9° |
| C23 | C24 | C32 | 119.2° | 119.8° |
| C24 | C23 | H59 | 108.7° | 109.5° |
| C24 | C23 | H58 | 108.7° | 109.5° |
| C25 | C24 | C32 | 122.1° | 120.3° |
| C24 | C25 | C26 | 123.0° | 120.2° |
| C24 | C25 | H60 | 118.5° | 119.9° |
| C24 | C32 | C30 | 115.1° | 120.1° |
| C24 | C32 | H62 | 122.5° | 120.0° |
| C25 | C26 | C27 | 115.7° | 119.8° |
| C26 | C25 | H60 | 118.5° | 119.9° |
| C25 | C26 | H61 | 122.1° | 120.1° |
| C26 | C27 | C28 | 118.7° | 120.2° |
| C26 | C27 | C30 | 122.2° | 119.7° |
| C27 | C26 | H61 | 122.1° | 120.1° |
| C28 | C27 | C30 | 119.1° | 120.1° |
| C27 | C28 | N29 | 178.4° | 179.9° |
| C27 | C30 | CL31 | 120.3° | 120.1° |
| C27 | C30 | C32 | 121.8° | 119.8° |
| CL31 | C30 | C32 | 117.8° | 120.1° |
| C30 | C32 | H62 | 122.4° | 120.0° |
| C33 | C34 | C35 | 110.3° | 109.9° |
| C34 | C33 | H64 | 110.1° | 109.2° |
| C34 | C33 | H63 | 110.1° | 109.2° |
| C33 | C34 | H66 | 109.3° | 109.4° |
| C33 | C34 | H65 | 109.3° | 109.4° |
| C34 | C35 | C36 | 122.0° | 121.0° |
| C35 | C34 | H66 | 109.3° | 109.4° |
| C35 | C34 | H65 | 109.3° | 109.4° |
| C35 | C36 | C37 | 122.9° | 120.0° |
| C35 | C36 | H67 | 118.6° | 120.0° |
| C37 | C36 | H67 | 118.6° | 120.0° |
| C36 | C37 | H68 | 120.2° | 119.8° |
| H49 | C10 | H48 | 109.4° | 109.5° |
| H50 | C11 | H51 | 109.5° | 109.6° |
| H54 | C18 | H53 | 109.5° | 109.5° |
| H56 | C22 | H55 | 109.5° | 109.5° |
| H56 | C22 | H57 | 109.5° | 109.4° |
| H55 | C22 | H57 | 109.5° | 109.5° |
| H59 | C23 | H58 | 109.5° | 109.5° |
| H38 | C1 | H40 | 109.5° | 109.5° |
| H38 | C1 | H39 | 109.5° | 109.5° |
| H40 | C1 | H39 | 109.5° | 109.5° |
| H41 | C3 | H42 | 109.5° | 109.5° |
| H44 | C7 | H43 | 109.4° | 109.7° |
| H46 | C8 | H45 | 109.5° | 109.5° |
| H64 | C33 | H63 | 109.5° | 109.1° |
| H66 | C34 | H65 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 130.6° | 180.0° |
| O2 | C1 | H38 | H40 | 120.0° | 120.0° |
| O2 | C1 | H38 | H39 | 120.0° | 120.0° |
| O2 | C1 | H40 | H39 | 120.0° | 119.9° |
| C1 | O2 | C3 | H41 | 110.1° | 60.0° |
| C1 | O2 | C3 | H42 | 11.4° | 60.0° |
| O2 | C3 | C4 | H41 | 119.2° | 120.0° |
| O2 | C3 | C4 | H42 | 119.3° | 120.0° |
| O2 | C3 | C4 | O5 | 14.8° | 0.0° |
| O2 | C3 | C4 | N6 | 166.8° | 180.0° |
| C3 | O2 | C1 | H38 | 180.0° | 60.0° |
| C3 | O2 | C1 | H40 | 60.0° | 60.1° |
| C3 | O2 | C1 | H39 | 60.0° | 180.0° |
| O2 | C3 | H41 | H42 | 122.2° | 120.0° |
| C3 | C4 | O5 | N6 | 178.4° | 180.0° |
| C3 | C4 | N6 | C7 | 7.8° | 180.0° |
| C3 | C4 | N6 | C11 | 179.6° | 0.0° |
| C4 | C3 | H41 | H42 | 122.2° | 120.0° |
| O5 | C4 | N6 | C7 | 170.7° | 0.0° |
| O5 | C4 | N6 | C11 | 1.2° | 180.0° |
| O5 | C4 | C3 | H41 | 134.0° | 120.0° |
| O5 | C4 | C3 | H42 | 104.5° | 120.0° |
| C4 | N6 | C7 | C11 | 172.5° | 180.0° |
| C4 | N6 | C7 | C8 | 126.5° | 126.4° |
| C4 | N6 | C11 | C10 | 119.7° | 126.4° |
| C4 | N6 | C11 | H50 | 120.9° | 6.6° |
| C4 | N6 | C11 | H51 | 0.3° | 113.7° |
| N6 | C4 | C3 | H41 | 47.5° | 60.0° |
| N6 | C4 | C3 | H42 | 74.0° | 60.0° |
| C4 | N6 | C7 | H44 | 6.8° | 6.6° |
| C4 | N6 | C7 | H43 | 113.7° | 113.9° |
| N6 | C7 | C8 | H44 | 119.8° | 119.9° |
| N6 | C7 | C8 | H43 | 119.7° | 119.7° |
| N6 | C7 | C8 | C9 | 51.3° | 54.6° |
| C7 | N6 | C11 | C10 | 67.9° | 53.6° |
| C7 | N6 | C11 | H50 | 51.6° | 173.4° |
| C7 | N6 | C11 | H51 | 172.7° | 66.3° |
| N6 | C7 | H44 | H43 | 120.8° | 120.4° |
| N6 | C7 | C8 | H46 | 68.7° | 65.4° |
| N6 | C7 | C8 | H45 | 171.3° | 174.5° |
| C11 | N6 | C7 | C8 | 60.9° | 53.6° |
| N6 | C11 | C10 | C9 | 63.1° | 54.6° |
| N6 | C11 | C10 | H50 | 119.4° | 119.8° |
| N6 | C11 | C10 | H51 | 119.4° | 119.9° |
| N6 | C11 | C10 | H49 | 56.4° | 174.6° |
| N6 | C11 | C10 | H48 | 177.4° | 65.4° |
| N6 | C11 | H50 | H51 | 121.7° | 120.4° |
| C11 | N6 | C7 | H44 | 179.3° | 173.4° |
| C11 | N6 | C7 | H43 | 58.8° | 66.1° |
| C7 | C8 | C9 | H46 | 120.0° | 119.9° |
| C7 | C8 | C9 | H45 | 120.0° | 119.9° |
| C7 | C8 | C9 | C10 | 55.1° | 61.4° |
| C7 | C8 | C9 | C12 | 177.3° | 178.6° |
| C8 | C7 | H44 | H43 | 120.8° | 120.3° |
| C7 | C8 | H46 | H45 | 120.0° | 120.0° |
| C7 | C8 | C9 | H47 | 62.8° | 58.7° |
| C8 | C9 | C10 | C12 | 126.6° | 120.0° |
| C8 | C9 | C10 | H47 | 117.8° | 120.1° |
| C8 | C9 | C12 | H47 | 119.2° | 120.0° |
| C8 | C9 | C10 | C11 | 61.0° | 61.4° |
| C8 | C9 | C12 | C13 | 20.7° | 120.0° |
| C8 | C9 | C12 | C37 | 160.0° | 60.0° |
| C8 | C9 | C10 | H49 | 58.5° | 178.6° |
| C8 | C9 | C10 | H48 | 179.6° | 58.6° |
| C9 | C8 | C7 | H44 | 171.0° | 174.4° |
| C9 | C8 | C7 | H43 | 68.5° | 65.2° |
| C9 | C8 | H46 | H45 | 119.9° | 120.1° |
| C10 | C9 | C12 | H47 | 115.0° | 119.9° |
| C9 | C10 | C11 | H49 | 119.5° | 120.0° |
| C9 | C10 | C11 | H48 | 119.5° | 120.0° |
| C10 | C9 | C12 | C13 | 105.0° | 119.9° |
| C10 | C9 | C12 | C37 | 74.2° | 60.1° |
| C9 | C10 | H49 | H48 | 121.6° | 120.1° |
| C9 | C10 | C11 | H50 | 56.3° | 174.4° |
| C9 | C10 | C11 | H51 | 177.5° | 65.3° |
| C10 | C9 | C8 | H46 | 64.9° | 58.5° |
| C10 | C9 | C8 | H45 | 175.1° | 178.7° |
| C12 | C9 | C10 | C11 | 172.5° | 178.6° |
| C9 | C12 | C13 | C37 | 179.2° | 180.0° |
| C9 | C12 | C13 | C14 | 177.8° | 180.0° |
| C9 | C12 | C37 | C36 | 177.5° | 179.4° |
| C12 | C9 | C10 | H49 | 68.1° | 58.6° |
| C12 | C9 | C10 | H48 | 53.0° | 61.5° |
| C9 | C12 | C13 | H52 | 2.2° | 0.4° |
| C12 | C9 | C8 | H46 | 57.3° | 61.5° |
| C12 | C9 | C8 | H45 | 62.7° | 58.7° |
| C9 | C12 | C37 | H68 | 2.5° | 0.1° |
| C11 | C10 | H49 | H48 | 121.6° | 120.0° |
| C10 | C11 | H50 | H51 | 121.6° | 120.3° |
| C11 | C10 | C9 | H47 | 56.8° | 58.7° |
| C12 | C13 | C14 | H52 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 179.4° | 179.6° |
| C12 | C13 | C14 | C35 | 0.6° | 0.3° |
| C13 | C12 | C37 | C36 | 1.8° | 0.5° |
| C13 | C12 | C9 | H47 | 139.9° | 0.0° |
| C13 | C12 | C37 | H68 | 178.3° | 179.9° |
| C37 | C12 | C13 | C14 | 1.4° | 0.0° |
| C12 | C37 | C36 | C35 | 1.2° | 0.8° |
| C12 | C37 | C36 | H68 | 180.0° | 179.4° |
| C37 | C12 | C13 | H52 | 178.5° | 179.7° |
| C37 | C12 | C9 | H47 | 40.8° | 180.0° |
| C12 | C37 | C36 | H67 | 178.8° | 179.7° |
| C13 | C14 | C15 | C35 | 178.9° | 179.9° |
| C13 | C14 | C15 | O16 | 18.0° | 17.8° |
| C13 | C14 | C15 | N17 | 165.5° | 162.4° |
| C13 | C14 | C35 | C34 | 178.3° | 179.9° |
| C13 | C14 | C35 | C36 | 0.0° | 0.0° |
| C14 | C15 | O16 | N17 | 176.2° | 179.8° |
| C14 | C15 | N17 | C18 | 175.6° | 177.2° |
| C14 | C15 | N17 | C33 | 6.1° | 2.9° |
| C15 | C14 | C35 | C34 | 0.5° | 0.2° |
| C15 | C14 | C35 | C36 | 178.8° | 179.9° |
| C15 | C14 | C13 | H52 | 0.6° | 0.0° |
| C35 | C14 | C15 | O16 | 160.8° | 162.3° |
| C35 | C14 | C15 | N17 | 15.6° | 17.5° |
| C14 | C35 | C34 | C33 | 34.9° | 34.0° |
| C14 | C35 | C34 | C36 | 178.2° | 179.9° |
| C14 | C35 | C36 | C37 | 0.3° | 0.5° |
| C35 | C14 | C13 | H52 | 179.4° | 179.9° |
| C14 | C35 | C34 | H66 | 155.0° | 154.1° |
| C14 | C35 | C34 | H65 | 85.2° | 86.1° |
| C14 | C35 | C36 | H67 | 179.7° | 180.0° |
| O16 | C15 | N17 | C18 | 8.1° | 2.7° |
| O16 | C15 | N17 | C33 | 177.5° | 177.3° |
| C15 | N17 | C18 | C33 | 170.4° | 180.0° |
| C15 | N17 | C18 | C19 | 81.0° | 90.0° |
| C15 | N17 | C33 | C34 | 39.3° | 37.8° |
| C15 | N17 | C18 | H54 | 38.6° | 29.9° |
| C15 | N17 | C18 | H53 | 159.3° | 149.9° |
| C15 | N17 | C33 | H64 | 80.4° | 82.6° |
| C15 | N17 | C33 | H63 | 158.9° | 158.2° |
| N17 | C18 | C19 | H54 | 119.7° | 119.9° |
| N17 | C18 | C19 | H53 | 119.6° | 120.0° |
| N17 | C18 | C19 | O20 | 14.7° | 0.0° |
| N17 | C18 | C19 | N21 | 167.7° | 179.9° |
| C18 | N17 | C33 | C34 | 150.9° | 142.2° |
| N17 | C18 | H54 | H53 | 121.0° | 120.0° |
| C18 | N17 | C33 | H64 | 89.5° | 97.3° |
| C18 | N17 | C33 | H63 | 31.3° | 21.8° |
| C33 | N17 | C18 | C19 | 89.3° | 90.0° |
| N17 | C33 | C34 | H64 | 119.6° | 120.4° |
| N17 | C33 | C34 | H63 | 119.6° | 120.4° |
| N17 | C33 | C34 | C35 | 49.9° | 51.2° |
| C33 | N17 | C18 | H54 | 151.0° | 150.0° |
| C33 | N17 | C18 | H53 | 30.3° | 30.0° |
| N17 | C33 | H64 | H63 | 121.1° | 119.2° |
| N17 | C33 | C34 | H66 | 170.0° | 171.3° |
| N17 | C33 | C34 | H65 | 70.3° | 69.0° |
| C18 | C19 | O20 | N21 | 177.6° | 180.0° |
| C18 | C19 | N21 | C22 | 0.5° | 0.1° |
| C18 | C19 | N21 | C23 | 179.1° | 180.0° |
| C19 | C18 | H54 | H53 | 121.1° | 120.0° |
| O20 | C19 | N21 | C22 | 177.2° | 180.0° |
| O20 | C19 | N21 | C23 | 3.2° | 0.1° |
| O20 | C19 | C18 | H54 | 134.3° | 119.9° |
| O20 | C19 | C18 | H53 | 105.0° | 120.0° |
| C19 | N21 | C22 | C23 | 179.6° | 179.9° |
| C19 | N21 | C23 | C24 | 67.5° | 90.0° |
| N21 | C19 | C18 | H54 | 48.0° | 60.0° |
| N21 | C19 | C18 | H53 | 72.7° | 60.0° |
| C19 | N21 | C22 | H56 | 180.0° | 90.0° |
| C19 | N21 | C22 | H55 | 60.0° | 150.0° |
| C19 | N21 | C22 | H57 | 60.0° | 29.9° |
| C19 | N21 | C23 | H59 | 172.1° | 30.0° |
| C19 | N21 | C23 | H58 | 53.0° | 150.0° |
| C22 | N21 | C23 | C24 | 112.2° | 89.9° |
| N21 | C22 | H56 | H55 | 120.0° | 120.0° |
| N21 | C22 | H56 | H57 | 120.0° | 120.0° |
| N21 | C22 | H55 | H57 | 120.0° | 120.1° |
| C22 | N21 | C23 | H59 | 8.3° | 150.1° |
| C22 | N21 | C23 | H58 | 127.4° | 30.1° |
| N21 | C23 | C24 | H59 | 120.5° | 120.0° |
| N21 | C23 | C24 | H58 | 120.5° | 120.0° |
| N21 | C23 | C24 | C25 | 146.1° | 90.1° |
| N21 | C23 | C24 | C32 | 41.2° | 90.3° |
| C23 | N21 | C22 | H56 | 0.4° | 90.1° |
| C23 | N21 | C22 | H55 | 119.6° | 29.9° |
| C23 | N21 | C22 | H57 | 120.4° | 150.0° |
| N21 | C23 | H59 | H58 | 118.6° | 120.0° |
| C23 | C24 | C25 | C32 | 172.4° | 179.6° |
| C23 | C24 | C25 | C26 | 170.3° | 179.9° |
| C23 | C24 | C32 | C30 | 170.0° | 179.8° |
| C24 | C23 | H59 | H58 | 118.6° | 120.0° |
| C23 | C24 | C25 | H60 | 9.7° | 0.2° |
| C23 | C24 | C32 | H62 | 10.0° | 0.1° |
| C24 | C25 | C26 | H60 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.0° | 0.0° |
| C25 | C24 | C32 | C30 | 2.4° | 0.5° |
| C25 | C24 | C23 | H59 | 93.4° | 150.0° |
| C25 | C24 | C23 | H58 | 25.7° | 29.9° |
| C24 | C25 | C26 | H61 | 179.0° | 179.9° |
| C25 | C24 | C32 | H62 | 177.6° | 179.7° |
| C32 | C24 | C25 | C26 | 2.2° | 0.3° |
| C24 | C32 | C30 | C27 | 1.7° | 0.5° |
| C24 | C32 | C30 | CL31 | 174.9° | 179.7° |
| C24 | C32 | C30 | H62 | 180.0° | 179.8° |
| C32 | C24 | C23 | H59 | 79.3° | 29.6° |
| C32 | C24 | C23 | H58 | 161.7° | 149.7° |
| C32 | C24 | C25 | H60 | 177.9° | 179.8° |
| C25 | C26 | C27 | H61 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 178.1° | 180.0° |
| C25 | C26 | C27 | C30 | 0.4° | 0.0° |
| C26 | C27 | C28 | C30 | 177.8° | 180.0° |
| C26 | C27 | C28 | N29 | 132.7° | 125.1° |
| C26 | C27 | C30 | CL31 | 175.8° | 180.0° |
| C26 | C27 | C30 | C32 | 0.8° | 0.2° |
| C27 | C26 | C25 | H60 | 179.0° | 179.9° |
| C28 | C27 | C30 | CL31 | 2.0° | 0.1° |
| C28 | C27 | C30 | C32 | 178.6° | 179.8° |
| C28 | C27 | C26 | H61 | 1.9° | 0.0° |
| C30 | C27 | C28 | N29 | 49.4° | 54.9° |
| C27 | C30 | CL31 | C32 | 176.7° | 179.8° |
| C30 | C27 | C26 | H61 | 179.7° | 180.0° |
| C27 | C30 | C32 | H62 | 178.2° | 179.8° |
| CL31 | C30 | C32 | H62 | 5.1° | 0.1° |
| C33 | C34 | C35 | H66 | 120.1° | 120.1° |
| C33 | C34 | C35 | H65 | 120.1° | 120.2° |
| C33 | C34 | C35 | C36 | 146.9° | 146.0° |
| C34 | C33 | H64 | H63 | 121.2° | 119.2° |
| C33 | C34 | H66 | H65 | 119.7° | 119.8° |
| C34 | C35 | C36 | C37 | 178.0° | 179.5° |
| C35 | C34 | C33 | H64 | 69.7° | 69.3° |
| C35 | C34 | C33 | H63 | 169.5° | 171.6° |
| C35 | C34 | H66 | H65 | 119.6° | 119.8° |
| C34 | C35 | C36 | H67 | 2.0° | 0.1° |
| C35 | C36 | C37 | H67 | 180.0° | 179.4° |
| C36 | C35 | C34 | H66 | 26.8° | 25.9° |
| C36 | C35 | C34 | H65 | 93.0° | 93.8° |
| C35 | C36 | C37 | H68 | 178.8° | 179.8° |
| H49 | C10 | C11 | H50 | 175.8° | 65.6° |
| H49 | C10 | C11 | H51 | 63.1° | 54.7° |
| H49 | C10 | C9 | H47 | 176.3° | 61.3° |
| H48 | C10 | C11 | H50 | 63.1° | 54.4° |
| H48 | C10 | C11 | H51 | 58.0° | 174.7° |
| H48 | C10 | C9 | H47 | 62.7° | 178.6° |
| H56 | C22 | H55 | H57 | 120.0° | 119.9° |
| H60 | C25 | C26 | H61 | 1.0° | 0.1° |
| H38 | C1 | H40 | H39 | 120.0° | 120.0° |
| H44 | C7 | C8 | H46 | 51.0° | 54.5° |
| H44 | C7 | C8 | H45 | 69.0° | 65.6° |
| H43 | C7 | C8 | H46 | 171.5° | 174.9° |
| H43 | C7 | C8 | H45 | 51.5° | 54.8° |
| H46 | C8 | C9 | H47 | 177.2° | 178.6° |
| H45 | C8 | C9 | H47 | 57.2° | 61.3° |
| H64 | C33 | C34 | H66 | 50.4° | 50.9° |
| H64 | C33 | C34 | H65 | 170.2° | 170.6° |
| H63 | C33 | C34 | H66 | 70.4° | 68.3° |
| H63 | C33 | C34 | H65 | 49.4° | 51.4° |
| H67 | C36 | C37 | H68 | 1.2° | 0.4° |
