UX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | C3 | sing | 1.51Å | 1.52Å | |
| C1 | N6 | sing | 1.34Å | 1.34Å | |
| C3 | C4 | sing | 1.55Å | 1.56Å | |
| C3 | C18 | sing | 1.53Å | 1.58Å | |
| C3 | C21 | sing | 1.53Å | 1.64Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | O17 | sing | 1.43Å | 1.45Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| N6 | C7 | sing | 1.47Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C11 | sing | 1.54Å | 1.60Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C13 | sing | 1.38Å | 1.54Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | O12 | sing | 1.43Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.55Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C19 | N36 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.51Å | 1.61Å | |
| C22 | C23 | doub | 1.38Å | 1.48Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.48Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.46Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.47Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.46Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.46Å | Aromatic |
| C28 | C29 | sing | 1.48Å | 1.54Å | |
| C28 | C50 | doub | 1.40Å | 1.49Å | Aromatic |
| C28 | C54 | sing | 1.40Å | 1.45Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.48Å | Aromatic |
| C29 | C34 | sing | 1.39Å | 1.48Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.46Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.47Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.46Å | Aromatic |
| C32 | C35 | sing | 1.51Å | 1.53Å | |
| C33 | C34 | doub | 1.38Å | 1.46Å | Aromatic |
| C35 | N36 | sing | 1.47Å | 1.52Å | |
| N36 | N37 | sing | 1.37Å | 1.40Å | |
| N37 | C38 | sing | 1.35Å | 1.40Å | |
| C38 | C39 | sing | 1.51Å | 1.54Å | |
| C38 | O49 | doub | 1.21Å | 1.24Å | |
| C39 | N40 | sing | 1.47Å | 1.50Å | |
| C39 | C45 | sing | 1.53Å | 1.62Å | |
| N40 | C41 | sing | 1.35Å | 1.39Å | |
| C41 | O42 | sing | 1.35Å | 1.39Å | |
| C41 | O44 | doub | 1.22Å | 1.26Å | |
| O42 | C43 | sing | 1.45Å | 1.46Å | |
| C45 | C46 | sing | 1.53Å | 1.57Å | |
| C45 | C47 | sing | 1.53Å | 1.57Å | |
| C45 | C48 | sing | 1.53Å | 1.56Å | |
| C50 | C51 | sing | 1.38Å | 1.46Å | Aromatic |
| C51 | N52 | doub | 1.32Å | 1.41Å | Aromatic |
| N52 | C53 | sing | 1.32Å | 1.42Å | Aromatic |
| C53 | C54 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| N37 | HN37 | sing | 0.97Å | 1.00Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| N40 | HN40 | sing | 0.97Å | 1.00Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å | |
| C46 | H46B | sing | 1.09Å | 1.10Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| C47 | H47B | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 122.4° | 125.0° |
| O2 | C1 | N6 | 127.7° | 124.9° |
| C3 | C1 | N6 | 109.9° | 110.1° |
| C1 | C3 | C4 | 104.8° | 104.2° |
| C1 | C3 | C18 | 113.3° | 110.5° |
| C1 | C3 | C21 | 107.4° | 110.5° |
| C1 | N6 | C5 | 112.7° | 111.3° |
| C1 | N6 | C7 | 120.7° | 124.4° |
| C4 | C3 | C18 | 113.3° | 110.5° |
| C4 | C3 | C21 | 107.1° | 110.5° |
| C3 | C4 | C5 | 103.4° | 101.8° |
| C3 | C4 | O17 | 117.1° | 111.0° |
| C3 | C4 | H4 | 108.3° | 111.0° |
| C18 | C3 | C21 | 110.4° | 110.5° |
| C3 | C18 | C19 | 118.9° | 109.5° |
| C3 | C18 | H18 | 106.5° | 109.5° |
| C3 | C18 | H18A | 106.4° | 109.5° |
| C3 | C21 | C22 | 116.1° | 109.4° |
| C3 | C21 | H21 | 107.3° | 109.5° |
| C3 | C21 | H21A | 107.3° | 109.4° |
| C5 | C4 | O17 | 108.3° | 110.9° |
| C4 | C5 | N6 | 105.7° | 105.5° |
| C5 | C4 | H4 | 117.1° | 110.9° |
| C4 | C5 | H5 | 110.7° | 110.3° |
| C4 | C5 | H5A | 110.7° | 110.2° |
| O17 | C4 | H4 | 103.3° | 110.9° |
| C4 | O17 | HO17 | 109.5° | 114.0° |
| C5 | N6 | C7 | 126.5° | 124.3° |
| N6 | C5 | H5 | 110.8° | 110.4° |
| N6 | C5 | H5A | 110.7° | 110.1° |
| N6 | C7 | C8 | 120.5° | 110.3° |
| N6 | C7 | C11 | 113.6° | 110.3° |
| N6 | C7 | H7 | 95.8° | 110.3° |
| C8 | C7 | C11 | 100.3° | 105.2° |
| C7 | C8 | C9 | 110.5° | 109.7° |
| C7 | C8 | C16 | 127.4° | 130.4° |
| C8 | C7 | H7 | 110.2° | 110.3° |
| C7 | C11 | C10 | 107.4° | 102.4° |
| C7 | C11 | O12 | 110.5° | 110.8° |
| C11 | C7 | H7 | 117.6° | 110.4° |
| C7 | C11 | H11 | 110.0° | 110.9° |
| C9 | C8 | C16 | 122.1° | 119.9° |
| C8 | C9 | C10 | 113.3° | 109.8° |
| C8 | C9 | C13 | 120.5° | 119.8° |
| C8 | C16 | C15 | 120.1° | 120.2° |
| C8 | C16 | H16 | 120.0° | 119.9° |
| C10 | C9 | C13 | 126.3° | 130.4° |
| C9 | C10 | C11 | 100.3° | 105.2° |
| C9 | C10 | H10 | 112.7° | 110.3° |
| C9 | C10 | H10A | 112.6° | 110.3° |
| C9 | C13 | C14 | 117.6° | 120.3° |
| C9 | C13 | H13 | 121.2° | 119.9° |
| C10 | C11 | O12 | 109.1° | 110.8° |
| C11 | C10 | H10 | 112.7° | 110.3° |
| C11 | C10 | H10A | 112.7° | 110.3° |
| C10 | C11 | H11 | 111.4° | 110.8° |
| O12 | C11 | H11 | 108.4° | 110.9° |
| C11 | O12 | HO12 | 109.5° | 114.0° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C14 | C13 | H13 | 121.2° | 119.8° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.4° | 119.9° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C18 | C19 | N36 | 117.4° | 109.5° |
| C19 | C18 | H18 | 106.4° | 109.4° |
| C19 | C18 | H18A | 106.5° | 109.5° |
| C18 | C19 | H19 | 106.9° | 109.5° |
| C18 | C19 | H19A | 106.9° | 109.5° |
| C19 | N36 | C35 | 111.8° | 111.0° |
| C19 | N36 | N37 | 111.7° | 111.0° |
| N36 | C19 | H19 | 106.9° | 109.5° |
| N36 | C19 | H19A | 106.9° | 109.5° |
| C21 | C22 | C23 | 121.4° | 120.0° |
| C21 | C22 | C27 | 121.2° | 120.0° |
| C22 | C21 | H21 | 107.3° | 109.4° |
| C22 | C21 | H21A | 107.3° | 109.5° |
| C23 | C22 | C27 | 117.4° | 120.0° |
| C22 | C23 | C24 | 121.3° | 120.0° |
| C22 | C23 | H23 | 119.3° | 120.0° |
| C22 | C27 | C26 | 121.4° | 120.0° |
| C22 | C27 | H27 | 119.3° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.3° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C26 | C27 | H27 | 119.3° | 120.0° |
| C29 | C28 | C50 | 121.4° | 121.0° |
| C29 | C28 | C54 | 118.6° | 120.9° |
| C28 | C29 | C30 | 121.1° | 120.1° |
| C28 | C29 | C34 | 120.7° | 120.1° |
| C50 | C28 | C54 | 120.0° | 118.2° |
| C28 | C50 | C51 | 118.5° | 119.1° |
| C28 | C50 | H50 | 120.8° | 120.4° |
| C28 | C54 | C53 | 119.5° | 119.0° |
| C28 | C54 | H54 | 120.3° | 120.5° |
| C30 | C29 | C34 | 118.2° | 119.8° |
| C29 | C30 | C31 | 120.5° | 119.8° |
| C29 | C30 | H30 | 119.8° | 120.1° |
| C29 | C34 | C33 | 121.0° | 119.9° |
| C29 | C34 | H34 | 119.5° | 120.1° |
| C30 | C31 | C32 | 120.0° | 120.1° |
| C31 | C30 | H30 | 119.7° | 120.1° |
| C30 | C31 | H31 | 120.0° | 119.9° |
| C31 | C32 | C33 | 120.0° | 120.3° |
| C31 | C32 | C35 | 121.3° | 119.9° |
| C32 | C31 | H31 | 120.0° | 120.0° |
| C33 | C32 | C35 | 118.7° | 119.8° |
| C32 | C33 | C34 | 120.3° | 120.1° |
| C32 | C33 | H33 | 119.8° | 119.9° |
| C32 | C35 | N36 | 105.2° | 109.4° |
| C32 | C35 | H35 | 110.9° | 109.5° |
| C32 | C35 | H35A | 110.9° | 109.4° |
| C34 | C33 | H33 | 119.9° | 120.0° |
| C33 | C34 | H34 | 119.5° | 120.0° |
| C35 | N36 | N37 | 111.4° | 111.1° |
| N36 | C35 | H35 | 110.9° | 109.6° |
| N36 | C35 | H35A | 110.9° | 109.5° |
| N36 | N37 | C38 | 119.3° | 120.0° |
| N36 | N37 | HN37 | 120.4° | 120.0° |
| N37 | C38 | C39 | 120.3° | 119.9° |
| N37 | C38 | O49 | 119.9° | 120.0° |
| C38 | N37 | HN37 | 120.4° | 120.1° |
| C39 | C38 | O49 | 119.9° | 120.0° |
| C38 | C39 | N40 | 100.9° | 109.4° |
| C38 | C39 | C45 | 117.7° | 109.4° |
| C38 | C39 | H39 | 110.5° | 109.5° |
| N40 | C39 | C45 | 111.1° | 109.5° |
| C39 | N40 | C41 | 125.3° | 120.0° |
| N40 | C39 | H39 | 117.2° | 109.5° |
| C39 | N40 | HN40 | 117.4° | 120.1° |
| C39 | C45 | C46 | 115.8° | 109.5° |
| C39 | C45 | C47 | 109.7° | 109.5° |
| C39 | C45 | C48 | 109.6° | 109.5° |
| C45 | C39 | H39 | 100.2° | 109.5° |
| N40 | C41 | O42 | 109.6° | 120.0° |
| N40 | C41 | O44 | 125.2° | 120.0° |
| C41 | N40 | HN40 | 117.3° | 119.9° |
| O42 | C41 | O44 | 125.2° | 120.0° |
| C41 | O42 | C43 | 118.7° | 117.0° |
| O42 | C43 | H43 | 109.5° | 109.4° |
| O42 | C43 | H43A | 109.5° | 109.4° |
| O42 | C43 | H43B | 109.5° | 109.5° |
| C46 | C45 | C47 | 108.6° | 109.5° |
| C46 | C45 | C48 | 105.8° | 109.5° |
| C45 | C46 | H46 | 109.5° | 109.5° |
| C45 | C46 | H46A | 109.5° | 109.5° |
| C45 | C46 | H46B | 109.5° | 109.5° |
| C47 | C45 | C48 | 107.0° | 109.5° |
| C45 | C47 | H47 | 109.5° | 109.5° |
| C45 | C47 | H47A | 109.5° | 109.5° |
| C45 | C47 | H47B | 109.5° | 109.5° |
| C45 | C48 | H48 | 109.5° | 109.5° |
| C45 | C48 | H48A | 109.5° | 109.5° |
| C45 | C48 | H48B | 109.5° | 109.5° |
| C50 | C51 | N52 | 118.6° | 120.9° |
| C51 | C50 | H50 | 120.8° | 120.5° |
| C50 | C51 | H51 | 120.7° | 119.6° |
| C51 | N52 | C53 | 123.7° | 122.0° |
| N52 | C51 | H51 | 120.7° | 119.5° |
| N52 | C53 | C54 | 119.7° | 120.9° |
| N52 | C53 | H53 | 120.2° | 119.5° |
| C54 | C53 | H53 | 120.1° | 119.6° |
| C53 | C54 | H54 | 120.2° | 120.5° |
| H5 | C5 | H5A | 108.2° | 110.3° |
| H10 | C10 | H10A | 106.1° | 110.4° |
| H18 | C18 | H18A | 112.4° | 109.5° |
| H19 | C19 | H19A | 111.9° | 109.5° |
| H21 | C21 | H21A | 111.6° | 109.5° |
| H35 | C35 | H35A | 108.0° | 109.5° |
| H43 | C43 | H43A | 109.5° | 109.5° |
| H43 | C43 | H43B | 109.4° | 109.5° |
| H43A | C43 | H43B | 109.4° | 109.5° |
| H46 | C46 | H46A | 109.5° | 109.5° |
| H46 | C46 | H46B | 109.4° | 109.5° |
| H46A | C46 | H46B | 109.5° | 109.4° |
| H47 | C47 | H47A | 109.5° | 109.4° |
| H47 | C47 | H47B | 109.4° | 109.5° |
| H47A | C47 | H47B | 109.5° | 109.5° |
| H48 | C48 | H48A | 109.4° | 109.5° |
| H48 | C48 | H48B | 109.5° | 109.4° |
| H48A | C48 | H48B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | N6 | 179.9° | 179.8° |
| O2 | C1 | C3 | C4 | 168.3° | 163.8° |
| O2 | C1 | C3 | C18 | 67.6° | 45.1° |
| O2 | C1 | C3 | C21 | 54.6° | 77.5° |
| O2 | C1 | N6 | C5 | 179.8° | 179.7° |
| O2 | C1 | N6 | C7 | 1.3° | 0.4° |
| C1 | C3 | C4 | C18 | 124.0° | 118.7° |
| C1 | C3 | C4 | C21 | 113.9° | 118.7° |
| C1 | C3 | C18 | C21 | 120.6° | 122.6° |
| C1 | C3 | C4 | C5 | 17.6° | 24.8° |
| C1 | C3 | C4 | O17 | 136.5° | 93.3° |
| C3 | C1 | N6 | C5 | 0.1° | 0.0° |
| C3 | C1 | N6 | C7 | 178.5° | 179.8° |
| C1 | C3 | C18 | C19 | 64.6° | 62.9° |
| C1 | C3 | C21 | C22 | 47.3° | 179.2° |
| C1 | C3 | C4 | H4 | 107.3° | 142.9° |
| C1 | C3 | C18 | H18 | 55.4° | 177.1° |
| C1 | C3 | C18 | H18A | 175.4° | 57.1° |
| C1 | C3 | C21 | H21 | 167.3° | 59.2° |
| C1 | C3 | C21 | H21A | 72.7° | 60.8° |
| N6 | C1 | C3 | C4 | 11.5° | 16.5° |
| N6 | C1 | C3 | C18 | 112.5° | 135.2° |
| N6 | C1 | C3 | C21 | 125.2° | 102.2° |
| C1 | N6 | C5 | C4 | 11.7° | 16.6° |
| C1 | N6 | C5 | C7 | 178.3° | 179.9° |
| C1 | N6 | C7 | C8 | 146.9° | 58.5° |
| C1 | N6 | C7 | C11 | 94.1° | 57.2° |
| C1 | N6 | C5 | H5 | 108.3° | 135.7° |
| C1 | N6 | C5 | H5A | 131.6° | 102.3° |
| C1 | N6 | C7 | H7 | 29.4° | 179.4° |
| C4 | C3 | C18 | C21 | 120.2° | 122.6° |
| C3 | C4 | C5 | O17 | 124.8° | 118.1° |
| C3 | C4 | C5 | H4 | 118.9° | 118.2° |
| C3 | C4 | O17 | H4 | 118.9° | 123.9° |
| C3 | C4 | C5 | N6 | 17.6° | 25.2° |
| C4 | C3 | C18 | C19 | 54.7° | 177.7° |
| C4 | C3 | C21 | C22 | 64.9° | 66.0° |
| C3 | C4 | C5 | H5 | 102.4° | 144.4° |
| C3 | C4 | C5 | H5A | 137.6° | 93.6° |
| C3 | C4 | O17 | HO17 | 180.0° | 180.0° |
| C4 | C3 | C18 | H18 | 174.6° | 62.3° |
| C4 | C3 | C18 | H18A | 65.3° | 57.7° |
| C4 | C3 | C21 | H21 | 55.1° | 174.0° |
| C4 | C3 | C21 | H21A | 175.1° | 54.0° |
| C18 | C3 | C4 | C5 | 106.5° | 143.5° |
| C18 | C3 | C4 | O17 | 12.5° | 25.4° |
| C3 | C18 | C19 | H18 | 120.0° | 120.0° |
| C3 | C18 | C19 | H18A | 120.0° | 120.0° |
| C3 | C18 | C19 | N36 | 147.1° | 174.1° |
| C18 | C3 | C21 | C22 | 171.3° | 56.7° |
| C18 | C3 | C4 | H4 | 128.7° | 98.4° |
| C3 | C18 | H18 | H18A | 116.1° | 120.0° |
| C3 | C18 | C19 | H19 | 92.9° | 65.9° |
| C3 | C18 | C19 | H19A | 27.1° | 54.1° |
| C18 | C3 | C21 | H21 | 68.7° | 63.3° |
| C18 | C3 | C21 | H21A | 51.3° | 176.6° |
| C21 | C3 | C4 | C5 | 131.5° | 93.9° |
| C21 | C3 | C4 | O17 | 109.6° | 148.0° |
| C21 | C3 | C18 | C19 | 174.8° | 59.7° |
| C3 | C21 | C22 | H21 | 120.0° | 120.1° |
| C3 | C21 | C22 | H21A | 120.0° | 119.9° |
| C3 | C21 | C22 | C23 | 90.7° | 94.4° |
| C3 | C21 | C22 | C27 | 88.7° | 86.0° |
| C21 | C3 | C4 | H4 | 6.6° | 24.2° |
| C21 | C3 | C18 | H18 | 65.2° | 60.3° |
| C21 | C3 | C18 | H18A | 54.8° | 179.7° |
| C3 | C21 | H21 | H21A | 117.3° | 120.0° |
| C5 | C4 | O17 | H4 | 124.8° | 123.7° |
| C4 | C5 | N6 | H5 | 120.0° | 119.1° |
| C4 | C5 | N6 | H5A | 120.0° | 118.9° |
| C4 | C5 | N6 | C7 | 166.7° | 163.2° |
| C4 | C5 | H5 | H5A | 121.5° | 122.0° |
| C5 | C4 | O17 | HO17 | 63.8° | 67.6° |
| O17 | C4 | C5 | N6 | 142.5° | 92.9° |
| O17 | C4 | C5 | H5 | 22.4° | 26.3° |
| O17 | C4 | C5 | H5A | 97.5° | 148.3° |
| C5 | N6 | C7 | C8 | 34.9° | 121.6° |
| C5 | N6 | C7 | C11 | 84.1° | 122.6° |
| N6 | C5 | C4 | H4 | 101.3° | 143.3° |
| N6 | C5 | H5 | H5A | 121.5° | 121.9° |
| C5 | N6 | C7 | H7 | 152.4° | 0.4° |
| N6 | C7 | C8 | C11 | 125.4° | 118.9° |
| N6 | C7 | C8 | H7 | 109.9° | 122.0° |
| N6 | C7 | C11 | H7 | 110.6° | 122.1° |
| N6 | C7 | C8 | C9 | 141.5° | 101.7° |
| N6 | C7 | C8 | C16 | 38.0° | 78.2° |
| N6 | C7 | C11 | C10 | 157.4° | 92.6° |
| N6 | C7 | C11 | O12 | 38.4° | 25.6° |
| C7 | N6 | C5 | H5 | 73.3° | 44.1° |
| C7 | N6 | C5 | H5A | 46.7° | 77.9° |
| N6 | C7 | C11 | H11 | 81.2° | 149.2° |
| C8 | C7 | C11 | H7 | 119.4° | 119.0° |
| C7 | C8 | C9 | C16 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | C13 | 179.5° | 180.0° |
| C8 | C7 | C11 | C10 | 27.4° | 26.4° |
| C8 | C7 | C11 | O12 | 91.6° | 144.6° |
| C7 | C8 | C16 | C15 | 179.4° | 180.0° |
| C8 | C7 | C11 | H11 | 148.8° | 91.9° |
| C7 | C8 | C16 | H16 | 0.6° | 0.0° |
| C11 | C7 | C8 | C9 | 16.1° | 17.2° |
| C11 | C7 | C8 | C16 | 163.4° | 162.8° |
| C7 | C11 | C10 | C9 | 27.5° | 26.4° |
| C7 | C11 | C10 | O12 | 119.8° | 118.2° |
| C7 | C11 | C10 | H11 | 120.6° | 118.3° |
| C7 | C11 | O12 | H11 | 120.6° | 123.5° |
| C7 | C11 | C10 | H10 | 92.5° | 145.3° |
| C7 | C11 | C10 | H10A | 147.5° | 92.5° |
| C7 | C11 | O12 | HO12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C13 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 18.1° | 17.2° |
| C8 | C9 | C13 | C14 | 0.1° | 0.0° |
| C9 | C8 | C16 | C15 | 0.0° | 0.0° |
| C9 | C8 | C7 | H7 | 108.6° | 136.2° |
| C8 | C9 | C10 | H10 | 101.9° | 136.1° |
| C8 | C9 | C10 | H10A | 138.1° | 101.7° |
| C8 | C9 | C13 | H13 | 179.9° | 180.0° |
| C9 | C8 | C16 | H16 | 180.0° | 180.0° |
| C16 | C8 | C9 | C10 | 179.6° | 180.0° |
| C16 | C8 | C9 | C13 | 0.0° | 0.0° |
| C8 | C16 | C15 | C14 | 0.0° | 0.0° |
| C8 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C8 | C7 | H7 | 71.9° | 43.8° |
| C8 | C16 | C15 | H15 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 120.0° | 118.9° |
| C9 | C10 | C11 | H10A | 120.0° | 118.9° |
| C9 | C10 | C11 | O12 | 92.3° | 144.5° |
| C10 | C9 | C13 | C14 | 179.6° | 180.0° |
| C9 | C10 | H10 | H10A | 123.7° | 122.1° |
| C9 | C10 | C11 | H11 | 148.1° | 91.9° |
| C10 | C9 | C13 | H13 | 0.4° | 0.1° |
| C13 | C9 | C10 | C11 | 162.3° | 162.8° |
| C9 | C13 | C14 | H13 | 180.0° | 179.9° |
| C9 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C9 | C10 | H10 | 77.7° | 43.9° |
| C13 | C9 | C10 | H10A | 42.3° | 78.3° |
| C9 | C13 | C14 | H14 | 179.9° | 180.0° |
| C10 | C11 | O12 | H11 | 121.5° | 123.5° |
| C10 | C11 | C7 | H7 | 92.0° | 145.3° |
| C11 | C10 | H10 | H10A | 123.7° | 122.2° |
| C10 | C11 | O12 | HO12 | 62.1° | 67.0° |
| O12 | C11 | C7 | H7 | 149.1° | 96.5° |
| O12 | C11 | C10 | H10 | 147.7° | 96.5° |
| O12 | C11 | C10 | H10A | 27.7° | 25.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C18 | C19 | N36 | H19 | 120.0° | 120.0° |
| C18 | C19 | N36 | H19A | 120.0° | 120.0° |
| C18 | C19 | N36 | C35 | 175.0° | 175.1° |
| C18 | C19 | N36 | N37 | 59.4° | 60.9° |
| C19 | C18 | H18 | H18A | 116.2° | 120.0° |
| C18 | C19 | H19 | H19A | 116.7° | 120.0° |
| C19 | N36 | C35 | C32 | 168.1° | 175.0° |
| C19 | N36 | C35 | N37 | 125.7° | 124.0° |
| C19 | N36 | N37 | C38 | 109.1° | 117.3° |
| N36 | C19 | C18 | H18 | 27.1° | 54.1° |
| N36 | C19 | C18 | H18A | 93.0° | 65.9° |
| N36 | C19 | H19 | H19A | 116.7° | 120.0° |
| C19 | N36 | C35 | H35 | 48.1° | 55.0° |
| C19 | N36 | C35 | H35A | 71.9° | 65.1° |
| C19 | N36 | N37 | HN37 | 70.9° | 62.7° |
| C21 | C22 | C23 | C27 | 179.5° | 179.6° |
| C21 | C22 | C23 | C24 | 179.5° | 180.0° |
| C21 | C22 | C27 | C26 | 179.5° | 179.8° |
| C22 | C21 | H21 | H21A | 117.3° | 120.0° |
| C21 | C22 | C23 | H23 | 0.5° | 0.1° |
| C21 | C22 | C27 | H27 | 0.5° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C27 | C26 | 0.0° | 0.6° |
| C23 | C22 | C21 | H21 | 149.3° | 25.7° |
| C23 | C22 | C21 | H21A | 29.3° | 145.7° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C23 | C22 | C27 | H27 | 180.0° | 179.7° |
| C27 | C22 | C23 | C24 | 0.0° | 0.4° |
| C22 | C27 | C26 | C25 | 0.1° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C27 | C22 | C21 | H21 | 31.3° | 153.9° |
| C27 | C22 | C21 | H21A | 151.3° | 33.9° |
| C27 | C22 | C23 | H23 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 179.9° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C26 | C25 | C24 | H24 | 179.9° | 179.9° |
| C25 | C26 | C27 | H27 | 179.9° | 179.7° |
| C27 | C26 | C25 | H25 | 179.9° | 179.8° |
| C29 | C28 | C50 | C54 | 179.6° | 179.7° |
| C28 | C29 | C30 | C34 | 179.7° | 179.7° |
| C28 | C29 | C30 | C31 | 179.5° | 180.0° |
| C28 | C29 | C34 | C33 | 179.5° | 179.7° |
| C29 | C28 | C50 | C51 | 179.7° | 180.0° |
| C29 | C28 | C54 | C53 | 179.7° | 179.8° |
| C28 | C29 | C30 | H30 | 0.5° | 0.0° |
| C28 | C29 | C34 | H34 | 0.4° | 0.1° |
| C29 | C28 | C50 | H50 | 0.3° | 0.1° |
| C29 | C28 | C54 | H54 | 0.3° | 0.1° |
| C50 | C28 | C29 | C30 | 134.9° | 180.0° |
| C50 | C28 | C29 | C34 | 45.4° | 0.3° |
| C28 | C50 | C51 | H50 | 180.0° | 179.9° |
| C28 | C50 | C51 | N52 | 0.0° | 0.0° |
| C50 | C28 | C54 | C53 | 0.1° | 0.5° |
| C28 | C50 | C51 | H51 | 180.0° | 180.0° |
| C50 | C28 | C54 | H54 | 179.9° | 179.8° |
| C54 | C28 | C29 | C30 | 45.5° | 0.3° |
| C54 | C28 | C29 | C34 | 134.2° | 179.4° |
| C54 | C28 | C50 | C51 | 0.1° | 0.3° |
| C28 | C54 | C53 | N52 | 0.1° | 0.5° |
| C28 | C54 | C53 | H54 | 180.0° | 179.7° |
| C54 | C28 | C50 | H50 | 179.9° | 179.8° |
| C28 | C54 | C53 | H53 | 180.0° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C34 | C33 | 0.2° | 0.6° |
| C29 | C30 | C31 | H31 | 180.0° | 180.0° |
| C30 | C29 | C34 | H34 | 179.9° | 179.8° |
| C34 | C29 | C30 | C31 | 0.2° | 0.2° |
| C29 | C34 | C33 | C32 | 0.0° | 0.7° |
| C29 | C34 | C33 | H34 | 180.0° | 179.6° |
| C34 | C29 | C30 | H30 | 179.8° | 179.7° |
| C29 | C34 | C33 | H33 | 180.0° | 179.7° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.2° | 0.0° |
| C30 | C31 | C32 | C35 | 179.8° | 179.9° |
| C31 | C32 | C33 | C35 | 179.6° | 179.9° |
| C31 | C32 | C33 | C34 | 0.2° | 0.4° |
| C31 | C32 | C35 | N36 | 112.0° | 90.0° |
| C32 | C31 | C30 | H30 | 180.0° | 180.0° |
| C31 | C32 | C33 | H33 | 179.8° | 180.0° |
| C31 | C32 | C35 | H35 | 128.0° | 149.9° |
| C31 | C32 | C35 | H35A | 8.0° | 29.9° |
| C32 | C33 | C34 | H33 | 180.0° | 179.6° |
| C33 | C32 | C35 | N36 | 67.7° | 90.1° |
| C33 | C32 | C31 | H31 | 179.8° | 179.9° |
| C32 | C33 | C34 | H34 | 179.9° | 179.7° |
| C33 | C32 | C35 | H35 | 52.3° | 29.9° |
| C33 | C32 | C35 | H35A | 172.3° | 149.9° |
| C35 | C32 | C33 | C34 | 179.8° | 179.7° |
| C32 | C35 | N36 | H35 | 120.0° | 120.0° |
| C32 | C35 | N36 | H35A | 120.0° | 119.9° |
| C32 | C35 | N36 | N37 | 66.2° | 61.0° |
| C35 | C32 | C31 | H31 | 0.2° | 0.0° |
| C35 | C32 | C33 | H33 | 0.2° | 0.1° |
| C32 | C35 | H35 | H35A | 121.7° | 119.9° |
| C35 | N36 | N37 | C38 | 125.2° | 118.8° |
| C35 | N36 | C19 | H19 | 65.0° | 64.9° |
| C35 | N36 | C19 | H19A | 55.1° | 55.1° |
| N36 | C35 | H35 | H35A | 121.8° | 120.1° |
| C35 | N36 | N37 | HN37 | 54.9° | 61.2° |
| N36 | N37 | C38 | HN37 | 180.0° | 180.0° |
| N36 | N37 | C38 | C39 | 179.0° | 175.0° |
| N36 | N37 | C38 | O49 | 0.2° | 5.0° |
| N37 | N36 | C19 | H19 | 60.6° | 59.1° |
| N37 | N36 | C19 | H19A | 179.4° | 179.1° |
| N37 | N36 | C35 | H35 | 173.8° | 179.0° |
| N37 | N36 | C35 | H35A | 53.8° | 58.9° |
| N37 | C38 | C39 | O49 | 179.2° | 180.0° |
| N37 | C38 | C39 | N40 | 98.3° | 154.8° |
| N37 | C38 | C39 | C45 | 140.7° | 85.2° |
| N37 | C38 | C39 | H39 | 26.4° | 34.8° |
| C38 | C39 | N40 | C45 | 125.6° | 119.9° |
| C38 | C39 | N40 | H39 | 120.1° | 120.0° |
| C38 | C39 | C45 | H39 | 119.8° | 120.0° |
| C38 | C39 | N40 | C41 | 117.2° | 155.0° |
| C38 | C39 | C45 | C46 | 60.3° | 63.4° |
| C38 | C39 | C45 | C47 | 63.0° | 176.6° |
| C38 | C39 | C45 | C48 | 179.9° | 56.6° |
| C39 | C38 | N37 | HN37 | 1.0° | 5.0° |
| C38 | C39 | N40 | HN40 | 62.8° | 25.0° |
| O49 | C38 | C39 | N40 | 80.9° | 25.2° |
| O49 | C38 | C39 | C45 | 40.1° | 94.8° |
| O49 | C38 | N37 | HN37 | 179.8° | 175.0° |
| O49 | C38 | C39 | H39 | 154.3° | 145.1° |
| N40 | C39 | C45 | H39 | 124.6° | 120.1° |
| C39 | N40 | C41 | HN40 | 180.0° | 179.9° |
| C39 | N40 | C41 | O42 | 179.5° | 180.0° |
| C39 | N40 | C41 | O44 | 0.4° | 0.0° |
| N40 | C39 | C45 | C46 | 55.2° | 176.6° |
| N40 | C39 | C45 | C47 | 178.5° | 56.6° |
| N40 | C39 | C45 | C48 | 64.3° | 63.3° |
| C45 | C39 | N40 | C41 | 117.2° | 85.0° |
| C39 | C45 | C46 | C47 | 123.9° | 120.0° |
| C39 | C45 | C46 | C48 | 121.5° | 120.0° |
| C39 | C45 | C47 | C48 | 118.8° | 120.0° |
| C45 | C39 | N40 | HN40 | 62.8° | 94.9° |
| C39 | C45 | C46 | H46 | 180.0° | 61.5° |
| C39 | C45 | C46 | H46A | 60.0° | 178.5° |
| C39 | C45 | C46 | H46B | 60.0° | 58.5° |
| C39 | C45 | C47 | H47 | 180.0° | 60.0° |
| C39 | C45 | C47 | H47A | 60.0° | 180.0° |
| C39 | C45 | C47 | H47B | 60.0° | 60.0° |
| C39 | C45 | C48 | H48 | 180.0° | 60.0° |
| C39 | C45 | C48 | H48A | 60.0° | 180.0° |
| C39 | C45 | C48 | H48B | 60.0° | 60.0° |
| N40 | C41 | O42 | O44 | 179.9° | 180.0° |
| N40 | C41 | O42 | C43 | 179.8° | 180.0° |
| C41 | N40 | C39 | H39 | 2.8° | 35.1° |
| O42 | C41 | N40 | HN40 | 0.5° | 0.1° |
| C41 | O42 | C43 | H43 | 180.0° | 180.0° |
| C41 | O42 | C43 | H43A | 60.0° | 60.0° |
| C41 | O42 | C43 | H43B | 60.0° | 60.0° |
| O44 | C41 | O42 | C43 | 0.1° | 0.0° |
| O44 | C41 | N40 | HN40 | 179.6° | 180.0° |
| O42 | C43 | H43 | H43A | 120.0° | 119.9° |
| O42 | C43 | H43 | H43B | 120.0° | 120.0° |
| O42 | C43 | H43A | H43B | 120.0° | 120.0° |
| C46 | C45 | C47 | C48 | 113.8° | 120.0° |
| C46 | C45 | C39 | H39 | 179.8° | 56.6° |
| C45 | C46 | H46 | H46A | 120.0° | 120.0° |
| C45 | C46 | H46 | H46B | 120.0° | 120.0° |
| C45 | C46 | H46A | H46B | 120.0° | 120.0° |
| C46 | C45 | C47 | H47 | 52.6° | 180.0° |
| C46 | C45 | C47 | H47A | 67.4° | 60.0° |
| C46 | C45 | C47 | H47B | 172.6° | 60.0° |
| C46 | C45 | C48 | H48 | 54.5° | 60.0° |
| C46 | C45 | C48 | H48A | 174.5° | 60.0° |
| C46 | C45 | C48 | H48B | 65.5° | 180.0° |
| C47 | C45 | C39 | H39 | 56.9° | 63.4° |
| C47 | C45 | C46 | H46 | 56.1° | 58.5° |
| C47 | C45 | C46 | H46A | 176.1° | 61.5° |
| C47 | C45 | C46 | H46B | 63.9° | 178.5° |
| C45 | C47 | H47 | H47A | 120.0° | 120.0° |
| C45 | C47 | H47 | H47B | 120.0° | 120.0° |
| C45 | C47 | H47A | H47B | 120.0° | 120.0° |
| C47 | C45 | C48 | H48 | 61.1° | 180.0° |
| C47 | C45 | C48 | H48A | 58.9° | 60.0° |
| C47 | C45 | C48 | H48B | 178.9° | 60.0° |
| C48 | C45 | C39 | H39 | 60.3° | 176.6° |
| C48 | C45 | C46 | H46 | 58.5° | 178.4° |
| C48 | C45 | C46 | H46A | 61.6° | 58.5° |
| C48 | C45 | C46 | H46B | 178.4° | 61.5° |
| C48 | C45 | C47 | H47 | 61.2° | 60.0° |
| C48 | C45 | C47 | H47A | 178.8° | 60.0° |
| C48 | C45 | C47 | H47B | 58.8° | 180.0° |
| C45 | C48 | H48 | H48A | 120.0° | 120.0° |
| C45 | C48 | H48 | H48B | 120.0° | 120.0° |
| C45 | C48 | H48A | H48B | 120.0° | 120.0° |
| C50 | C51 | N52 | H51 | 180.0° | 180.0° |
| C50 | C51 | N52 | C53 | 0.0° | 0.0° |
| C51 | N52 | C53 | C54 | 0.0° | 0.2° |
| N52 | C51 | C50 | H50 | 180.0° | 180.0° |
| C51 | N52 | C53 | H53 | 180.0° | 179.9° |
| N52 | C53 | C54 | H53 | 180.0° | 179.8° |
| C53 | N52 | C51 | H51 | 180.0° | 180.0° |
| N52 | C53 | C54 | H54 | 180.0° | 179.8° |
| H4 | C4 | C5 | H5 | 138.7° | 97.5° |
| H4 | C4 | C5 | H5A | 18.7° | 24.6° |
| H4 | C4 | O17 | HO17 | 61.1° | 56.1° |
| H7 | C7 | C11 | H11 | 29.4° | 27.1° |
| H10 | C10 | C11 | H11 | 28.1° | 27.0° |
| H10A | C10 | C11 | H11 | 92.0° | 149.2° |
| H11 | C11 | O12 | HO12 | 59.4° | 56.5° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 147.1° | 174.1° |
| H18 | C18 | C19 | H19A | 92.9° | 65.9° |
| H18A | C18 | C19 | H19 | 27.0° | 54.1° |
| H18A | C18 | C19 | H19A | 147.0° | 174.1° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H30 | C30 | C31 | H31 | 0.0° | 0.0° |
| H33 | C33 | C34 | H34 | 0.0° | 0.1° |
| H39 | C39 | N40 | HN40 | 177.2° | 145.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.1° |
| H46 | C46 | H46A | H46B | 120.0° | 120.0° |
| H47 | C47 | H47A | H47B | 120.0° | 120.0° |
| H48 | C48 | H48A | H48B | 120.0° | 120.0° |
| H50 | C50 | C51 | H51 | 0.1° | 0.1° |
| H53 | C53 | C54 | H54 | 0.0° | 0.0° |
