UP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C63 | O2R | sing | 1.34Å | 1.25Å | |
| O2R | HO2R | sing | 0.97Å | 0.95Å | |
| C62 | C63 | sing | 1.51Å | 1.50Å | |
| O1R | C63 | doub | 1.21Å | 1.26Å | |
| C61 | C62 | sing | 1.53Å | 1.52Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| C18 | C61 | sing | 1.51Å | 1.51Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.47Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.52Å | Aromatic |
| N24 | C19 | doub | 1.33Å | 1.38Å | Aromatic |
| N24 | C16 | sing | 1.33Å | 1.38Å | Aromatic |
| C20 | C1 | doub | 1.39Å | 1.51Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C2 | C1 | sing | 1.41Å | 1.35Å | Aromatic |
| C1 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.36Å | Aromatic |
| C17 | C86 | sing | 1.51Å | 1.52Å | |
| C86 | C87 | sing | 1.51Å | 1.51Å | |
| C86 | H86 | sing | 1.09Å | 1.10Å | |
| C86 | H86A | sing | 1.09Å | 1.10Å | |
| C87 | O2Q | doub | 1.21Å | 1.25Å | |
| C87 | O1Q | sing | 1.34Å | 1.26Å | |
| O1Q | HO1Q | sing | 0.97Å | 0.95Å | |
| C16 | C15 | doub | 1.40Å | 1.52Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.51Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | N23 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C51 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.36Å | 1.43Å | Aromatic |
| C52 | C51 | sing | 1.53Å | 1.53Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å | |
| C53 | C52 | sing | 1.51Å | 1.53Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| O2M | C53 | doub | 1.21Å | 1.26Å | |
| C53 | O1M | sing | 1.34Å | 1.25Å | |
| O1M | HO1M | sing | 0.97Å | 0.95Å | |
| C81 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.41Å | 1.36Å | Aromatic |
| C82 | C81 | sing | 1.51Å | 1.51Å | |
| C81 | H81 | sing | 1.09Å | 1.10Å | |
| C81 | H81A | sing | 1.09Å | 1.10Å | |
| O1L | C82 | doub | 1.21Å | 1.25Å | |
| C82 | O2L | sing | 1.34Å | 1.25Å | |
| O2L | HO2L | sing | 0.97Å | 0.95Å | |
| C11 | C10 | sing | 1.39Å | 1.51Å | Aromatic |
| C10 | C6 | doub | 1.40Å | 1.52Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| N22 | C6 | sing | 1.33Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.37Å | Aromatic |
| N22 | C9 | doub | 1.33Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.42Å | Aromatic |
| C7 | C7A | sing | 1.51Å | 1.52Å | |
| C7A | C7B | sing | 1.51Å | 1.52Å | |
| C7A | H7A | sing | 1.09Å | 1.10Å | |
| C7A | H7AA | sing | 1.09Å | 1.10Å | |
| O17 | C7B | doub | 1.21Å | 1.26Å | |
| C7B | O27 | sing | 1.34Å | 1.25Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | sing | 1.47Å | 1.36Å | Aromatic |
| C8 | C41 | sing | 1.51Å | 1.51Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.51Å | 1.52Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | O18 | doub | 1.21Å | 1.26Å | |
| C43 | O28 | sing | 1.34Å | 1.26Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C5 | C9 | sing | 1.40Å | 1.51Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.50Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C31 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
| C2A | C2 | sing | 1.51Å | 1.51Å | |
| C2B | C2A | sing | 1.51Å | 1.51Å | |
| C2A | H2A | sing | 1.09Å | 1.10Å | |
| C2A | H2AA | sing | 1.09Å | 1.10Å | |
| O12 | C2B | doub | 1.21Å | 1.25Å | |
| C2B | O22 | sing | 1.34Å | 1.25Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| O13 | C33 | doub | 1.21Å | 1.25Å | |
| C33 | O23 | sing | 1.34Å | 1.25Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C63 | O2R | HO2R | 109.5° | 117.0° |
| O2R | C63 | C62 | 117.7° | 120.0° |
| O2R | C63 | O1R | 124.1° | 120.0° |
| C62 | C63 | O1R | 118.2° | 120.0° |
| C63 | C62 | C61 | 109.3° | 109.5° |
| C63 | C62 | H62 | 109.5° | 109.5° |
| C63 | C62 | H62A | 109.6° | 109.5° |
| C61 | C62 | H62 | 109.5° | 109.4° |
| C61 | C62 | H62A | 109.6° | 109.5° |
| C62 | C61 | C18 | 113.7° | 109.5° |
| C62 | C61 | H61 | 108.1° | 109.5° |
| C62 | C61 | H61A | 107.1° | 109.5° |
| H62 | C62 | H62A | 109.3° | 109.5° |
| C18 | C61 | H61 | 108.1° | 109.5° |
| C18 | C61 | H61A | 107.1° | 109.5° |
| C61 | C18 | C19 | 126.4° | 126.7° |
| C61 | C18 | C17 | 125.5° | 126.7° |
| H61 | C61 | H61A | 112.9° | 109.5° |
| C19 | C18 | C17 | 108.1° | 106.6° |
| C18 | C19 | C20 | 126.8° | 123.8° |
| C18 | C19 | N24 | 107.2° | 108.3° |
| C18 | C17 | C16 | 107.7° | 106.5° |
| C18 | C17 | C86 | 126.6° | 126.8° |
| C20 | C19 | N24 | 126.0° | 127.9° |
| C19 | C20 | C1 | 110.6° | 123.2° |
| C19 | C20 | H20 | 124.7° | 118.4° |
| C19 | N24 | C16 | 109.7° | 110.2° |
| N24 | C16 | C17 | 107.2° | 108.3° |
| N24 | C16 | C15 | 125.2° | 127.8° |
| C1 | C20 | H20 | 124.7° | 118.4° |
| C20 | C1 | C2 | 126.4° | 123.9° |
| C20 | C1 | N21 | 125.3° | 128.3° |
| C2 | C1 | N21 | 108.2° | 107.8° |
| C1 | C2 | C3 | 107.8° | 108.0° |
| C1 | C2 | C2A | 126.4° | 126.0° |
| C1 | N21 | C4 | 108.4° | 108.3° |
| C1 | N21 | HN21 | 125.8° | 125.8° |
| C16 | C17 | C86 | 125.7° | 126.7° |
| C17 | C16 | C15 | 127.6° | 123.9° |
| C17 | C86 | C87 | 113.1° | 109.5° |
| C17 | C86 | H86 | 108.3° | 109.5° |
| C17 | C86 | H86A | 107.5° | 109.5° |
| C87 | C86 | H86 | 108.3° | 109.5° |
| C87 | C86 | H86A | 107.5° | 109.5° |
| C86 | C87 | O2Q | 116.2° | 120.0° |
| C86 | C87 | O1Q | 120.2° | 120.0° |
| H86 | C86 | H86A | 112.4° | 109.4° |
| O2Q | C87 | O1Q | 123.6° | 120.0° |
| C87 | O1Q | HO1Q | 109.5° | 117.0° |
| C16 | C15 | C14 | 106.5° | 123.2° |
| C16 | C15 | H15 | 126.8° | 118.5° |
| C14 | C15 | H15 | 126.7° | 118.4° |
| C15 | C14 | C13 | 129.5° | 123.9° |
| C15 | C14 | N23 | 121.9° | 128.2° |
| C13 | C14 | N23 | 108.5° | 107.8° |
| C14 | C13 | C51 | 127.2° | 125.9° |
| C14 | C13 | C12 | 106.6° | 108.1° |
| C14 | N23 | C11 | 108.8° | 108.2° |
| C14 | N23 | HN23 | 125.6° | 125.8° |
| C11 | N23 | HN23 | 125.6° | 125.9° |
| N23 | C11 | C12 | 108.4° | 107.9° |
| N23 | C11 | C10 | 122.9° | 128.2° |
| C51 | C13 | C12 | 126.2° | 126.0° |
| C13 | C51 | C52 | 112.0° | 109.5° |
| C13 | C51 | H51 | 108.6° | 109.4° |
| C13 | C51 | H51A | 108.1° | 109.5° |
| C13 | C12 | C81 | 126.6° | 126.0° |
| C13 | C12 | C11 | 107.6° | 108.0° |
| C52 | C51 | H51 | 108.7° | 109.5° |
| C52 | C51 | H51A | 108.1° | 109.5° |
| C51 | C52 | C53 | 116.8° | 109.5° |
| C51 | C52 | H52 | 107.1° | 109.5° |
| C51 | C52 | H52A | 105.4° | 109.5° |
| H51 | C51 | H51A | 111.5° | 109.5° |
| C53 | C52 | H52 | 107.1° | 109.4° |
| C53 | C52 | H52A | 105.4° | 109.4° |
| C52 | C53 | O2M | 117.0° | 120.0° |
| C52 | C53 | O1M | 122.6° | 120.0° |
| H52 | C52 | H52A | 115.4° | 109.4° |
| O2M | C53 | O1M | 120.4° | 120.0° |
| C53 | O1M | HO1M | 109.5° | 117.0° |
| C81 | C12 | C11 | 125.7° | 126.0° |
| C12 | C81 | C82 | 117.8° | 109.4° |
| C12 | C81 | H81 | 106.8° | 109.4° |
| C12 | C81 | H81A | 104.9° | 109.5° |
| C12 | C11 | C10 | 128.7° | 124.0° |
| C82 | C81 | H81 | 106.8° | 109.5° |
| C82 | C81 | H81A | 104.8° | 109.5° |
| C81 | C82 | O1L | 116.9° | 120.1° |
| C81 | C82 | O2L | 120.1° | 120.0° |
| H81 | C81 | H81A | 116.2° | 109.5° |
| O1L | C82 | O2L | 123.0° | 120.0° |
| C82 | O2L | HO2L | 109.5° | 117.0° |
| C11 | C10 | C6 | 109.4° | 123.1° |
| C11 | C10 | H10 | 125.3° | 118.4° |
| C6 | C10 | H10 | 125.3° | 118.4° |
| C10 | C6 | N22 | 124.0° | 127.9° |
| C10 | C6 | C7 | 128.1° | 123.7° |
| N22 | C6 | C7 | 107.9° | 108.3° |
| C6 | N22 | C9 | 108.6° | 110.3° |
| C6 | C7 | C8 | 107.8° | 106.6° |
| C6 | C7 | C7A | 126.2° | 126.8° |
| N22 | C9 | C8 | 108.4° | 108.3° |
| N22 | C9 | C5 | 125.2° | 127.9° |
| C8 | C7 | C7A | 126.0° | 126.7° |
| C7 | C8 | C9 | 107.3° | 106.6° |
| C7 | C8 | C41 | 127.3° | 126.7° |
| C7 | C7A | C7B | 111.8° | 109.5° |
| C7 | C7A | H7A | 108.7° | 109.4° |
| C7 | C7A | H7AA | 108.2° | 109.5° |
| C7B | C7A | H7A | 108.7° | 109.5° |
| C7B | C7A | H7AA | 108.1° | 109.5° |
| C7A | C7B | O17 | 119.6° | 120.0° |
| C7A | C7B | O27 | 117.8° | 120.0° |
| H7A | C7A | H7AA | 111.3° | 109.5° |
| O17 | C7B | O27 | 122.5° | 120.0° |
| C7B | O27 | HO27 | 109.5° | 117.0° |
| C9 | C8 | C41 | 125.4° | 126.7° |
| C8 | C9 | C5 | 126.4° | 123.8° |
| C8 | C41 | C42 | 113.6° | 109.5° |
| C8 | C41 | H41 | 108.1° | 109.5° |
| C8 | C41 | H41A | 107.2° | 109.5° |
| C42 | C41 | H41 | 108.1° | 109.5° |
| C42 | C41 | H41A | 107.2° | 109.5° |
| C41 | C42 | C43 | 109.1° | 109.5° |
| C41 | C42 | H42 | 109.6° | 109.5° |
| C41 | C42 | H42A | 109.7° | 109.4° |
| H41 | C41 | H41A | 112.7° | 109.5° |
| C43 | C42 | H42 | 109.6° | 109.5° |
| C43 | C42 | H42A | 109.7° | 109.5° |
| C42 | C43 | O18 | 118.5° | 120.0° |
| C42 | C43 | O28 | 119.1° | 120.0° |
| H42 | C42 | H42A | 109.1° | 109.5° |
| O18 | C43 | O28 | 122.3° | 120.0° |
| C43 | O28 | HO28 | 109.5° | 117.0° |
| C9 | C5 | C4 | 108.2° | 123.1° |
| C9 | C5 | H5 | 125.9° | 118.4° |
| C4 | C5 | H5 | 125.9° | 118.5° |
| C5 | C4 | C3 | 127.5° | 124.0° |
| C5 | C4 | N21 | 124.3° | 128.2° |
| C3 | C4 | N21 | 108.3° | 107.8° |
| C4 | C3 | C31 | 127.5° | 126.0° |
| C4 | C3 | C2 | 107.3° | 108.1° |
| C4 | N21 | HN21 | 125.8° | 125.9° |
| C31 | C3 | C2 | 125.3° | 125.9° |
| C3 | C31 | C32 | 107.2° | 109.5° |
| C3 | C31 | H31 | 110.2° | 109.5° |
| C3 | C31 | H31A | 110.7° | 109.5° |
| C3 | C2 | C2A | 125.8° | 126.0° |
| C2 | C2A | C2B | 111.5° | 109.5° |
| C2 | C2A | H2A | 108.8° | 109.5° |
| C2 | C2A | H2AA | 108.3° | 109.5° |
| C2B | C2A | H2A | 108.8° | 109.5° |
| C2B | C2A | H2AA | 108.3° | 109.5° |
| C2A | C2B | O12 | 117.7° | 120.0° |
| C2A | C2B | O22 | 119.1° | 120.0° |
| H2A | C2A | H2AA | 111.1° | 109.5° |
| O12 | C2B | O22 | 123.2° | 120.0° |
| C2B | O22 | HO22 | 109.5° | 117.0° |
| C32 | C31 | H31 | 110.2° | 109.5° |
| C32 | C31 | H31A | 110.7° | 109.5° |
| C31 | C32 | C33 | 111.3° | 109.4° |
| C31 | C32 | H32 | 108.9° | 109.5° |
| C31 | C32 | H32A | 108.5° | 109.5° |
| H31 | C31 | H31A | 107.7° | 109.5° |
| C33 | C32 | H32 | 108.8° | 109.5° |
| C33 | C32 | H32A | 108.5° | 109.5° |
| C32 | C33 | O13 | 117.8° | 120.0° |
| C32 | C33 | O23 | 119.0° | 120.0° |
| H32 | C32 | H32A | 110.9° | 109.5° |
| O13 | C33 | O23 | 123.2° | 120.0° |
| C33 | O23 | HO23 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2R | C63 | C62 | O1R | 179.8° | 180.0° |
| O2R | C63 | C62 | C61 | 64.7° | 180.0° |
| O2R | C63 | C62 | H62 | 55.3° | 60.0° |
| O2R | C63 | C62 | H62A | 175.2° | 60.0° |
| HO2R | O2R | C63 | C62 | 179.8° | 180.0° |
| HO2R | O2R | C63 | O1R | 0.0° | 0.0° |
| C63 | C62 | C61 | H62 | 120.0° | 120.0° |
| C63 | C62 | C61 | H62A | 120.1° | 120.0° |
| C63 | C62 | H62 | H62A | 120.1° | 120.1° |
| C63 | C62 | C61 | C18 | 70.7° | 180.0° |
| C63 | C62 | C61 | H61 | 49.3° | 60.1° |
| C63 | C62 | C61 | H61A | 171.2° | 60.0° |
| O1R | C63 | C62 | C61 | 115.5° | 0.0° |
| O1R | C63 | C62 | H62 | 124.5° | 120.0° |
| O1R | C63 | C62 | H62A | 4.6° | 120.0° |
| C61 | C62 | H62 | H62A | 120.1° | 120.0° |
| C62 | C61 | C18 | H61 | 120.0° | 120.0° |
| C62 | C61 | C18 | H61A | 118.1° | 120.0° |
| C62 | C61 | H61 | H61A | 118.3° | 120.0° |
| C62 | C61 | C18 | C19 | 46.8° | 84.7° |
| C62 | C61 | C18 | C17 | 134.2° | 95.0° |
| H62 | C62 | C61 | C18 | 169.3° | 60.0° |
| H62 | C62 | C61 | H61 | 70.7° | 180.0° |
| H62 | C62 | C61 | H61A | 51.2° | 60.0° |
| H62A | C62 | C61 | C18 | 49.4° | 60.0° |
| H62A | C62 | C61 | H61 | 169.4° | 60.0° |
| H62A | C62 | C61 | H61A | 68.7° | 180.0° |
| C18 | C61 | H61 | H61A | 118.2° | 120.0° |
| C61 | C18 | C19 | C17 | 179.1° | 179.7° |
| C61 | C18 | C19 | C20 | 0.8° | 0.0° |
| C61 | C18 | C19 | N24 | 179.3° | 180.0° |
| C61 | C18 | C17 | C16 | 179.2° | 180.0° |
| C61 | C18 | C17 | C86 | 0.2° | 0.3° |
| H61 | C61 | C18 | C19 | 166.8° | 155.3° |
| H61 | C61 | C18 | C17 | 14.2° | 25.0° |
| H61A | C61 | C18 | C19 | 71.3° | 35.3° |
| H61A | C61 | C18 | C17 | 107.7° | 145.1° |
| C18 | C19 | C20 | N24 | 179.9° | 180.0° |
| C18 | C19 | N24 | C16 | 0.3° | 0.1° |
| C18 | C19 | C20 | C1 | 126.7° | 178.7° |
| C18 | C19 | C20 | H20 | 53.3° | 1.4° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | C86 | 178.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 179.7° |
| C17 | C18 | C19 | N24 | 0.2° | 0.3° |
| C18 | C17 | C16 | N24 | 0.1° | 0.2° |
| C18 | C17 | C16 | C86 | 179.0° | 179.8° |
| C18 | C17 | C86 | C87 | 59.3° | 94.9° |
| C18 | C17 | C86 | H86 | 60.7° | 145.0° |
| C18 | C17 | C86 | H86A | 177.7° | 25.1° |
| C18 | C17 | C16 | C15 | 180.0° | 179.8° |
| C20 | C19 | N24 | C16 | 179.8° | 179.9° |
| C19 | C20 | C1 | H20 | 180.0° | 179.9° |
| C19 | C20 | C1 | C2 | 142.5° | 179.6° |
| C19 | C20 | C1 | N21 | 36.8° | 0.5° |
| N24 | C19 | C20 | C1 | 53.1° | 1.4° |
| N24 | C19 | C20 | H20 | 126.8° | 178.5° |
| C19 | N24 | C16 | C17 | 0.3° | 0.1° |
| C19 | N24 | C16 | C15 | 179.9° | 179.6° |
| N24 | C16 | C17 | C15 | 179.9° | 179.6° |
| N24 | C16 | C17 | C86 | 179.1° | 180.0° |
| N24 | C16 | C15 | C14 | 15.9° | 1.1° |
| N24 | C16 | C15 | H15 | 164.1° | 179.0° |
| C20 | C1 | C2 | N21 | 179.4° | 180.0° |
| C20 | C1 | N21 | C4 | 179.6° | 179.6° |
| C20 | C1 | N21 | HN21 | 0.4° | 0.3° |
| C20 | C1 | C2 | C3 | 179.6° | 179.7° |
| C20 | C1 | C2 | C2A | 0.9° | 0.3° |
| H20 | C20 | C1 | C2 | 37.5° | 0.5° |
| H20 | C20 | C1 | N21 | 143.2° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | N21 | C4 | 0.2° | 0.4° |
| C2 | C1 | N21 | HN21 | 179.8° | 179.7° |
| C1 | C2 | C3 | C31 | 179.7° | 179.8° |
| C1 | C2 | C3 | C2A | 179.5° | 180.0° |
| C1 | C2 | C2A | C2B | 98.6° | 84.9° |
| C1 | C2 | C2A | H2A | 21.4° | 35.1° |
| C1 | C2 | C2A | H2AA | 142.3° | 155.1° |
| C1 | N21 | C4 | C5 | 180.0° | 179.8° |
| C1 | N21 | C4 | C3 | 0.1° | 0.4° |
| C1 | N21 | C4 | HN21 | 180.0° | 179.9° |
| N21 | C1 | C2 | C3 | 0.2° | 0.3° |
| N21 | C1 | C2 | C2A | 179.7° | 179.7° |
| C16 | C17 | C86 | C87 | 122.0° | 84.8° |
| C16 | C17 | C86 | H86 | 118.1° | 35.2° |
| C16 | C17 | C86 | H86A | 3.5° | 155.2° |
| C17 | C16 | C15 | C14 | 164.0° | 179.4° |
| C17 | C16 | C15 | H15 | 16.0° | 0.5° |
| C17 | C86 | C87 | H86 | 120.0° | 120.0° |
| C17 | C86 | C87 | H86A | 118.4° | 120.0° |
| C17 | C86 | H86 | H86A | 118.5° | 120.0° |
| C17 | C86 | C87 | O2Q | 39.0° | 0.0° |
| C17 | C86 | C87 | O1Q | 141.0° | 180.0° |
| C86 | C17 | C16 | C15 | 1.0° | 0.4° |
| C87 | C86 | H86 | H86A | 118.5° | 120.0° |
| C86 | C87 | O2Q | O1Q | 180.0° | 180.0° |
| C86 | C87 | O1Q | HO1Q | 180.0° | 180.0° |
| H86 | C86 | C87 | O2Q | 158.9° | 120.0° |
| H86 | C86 | C87 | O1Q | 21.0° | 60.0° |
| H86A | C86 | C87 | O2Q | 79.5° | 120.0° |
| H86A | C86 | C87 | O1Q | 100.6° | 60.0° |
| O2Q | C87 | O1Q | HO1Q | 0.0° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 95.9° | 180.0° |
| C16 | C15 | C14 | N23 | 81.4° | 0.1° |
| C15 | C14 | C13 | N23 | 177.5° | 179.9° |
| C15 | C14 | N23 | C11 | 179.0° | 180.0° |
| C15 | C14 | N23 | HN23 | 1.0° | 0.1° |
| C15 | C14 | C13 | C51 | 2.4° | 0.1° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| H15 | C15 | C14 | C13 | 84.1° | 0.2° |
| H15 | C15 | C14 | N23 | 98.6° | 179.9° |
| C13 | C14 | N23 | C11 | 1.3° | 0.1° |
| C13 | C14 | N23 | HN23 | 178.7° | 180.0° |
| C14 | C13 | C51 | C12 | 178.0° | 179.9° |
| C14 | C13 | C51 | C52 | 79.4° | 89.9° |
| C14 | C13 | C51 | H51 | 160.6° | 150.1° |
| C14 | C13 | C51 | H51A | 39.5° | 30.1° |
| C14 | C13 | C12 | C81 | 178.6° | 180.0° |
| C14 | C13 | C12 | C11 | 1.5° | 0.1° |
| C14 | N23 | C11 | HN23 | 180.0° | 179.9° |
| N23 | C14 | C13 | C51 | 180.0° | 180.0° |
| N23 | C14 | C13 | C12 | 1.7° | 0.1° |
| C14 | N23 | C11 | C12 | 0.3° | 0.1° |
| C14 | N23 | C11 | C10 | 179.4° | 180.0° |
| N23 | C11 | C12 | C13 | 0.7° | 0.0° |
| N23 | C11 | C12 | C81 | 177.9° | 179.9° |
| N23 | C11 | C12 | C10 | 179.7° | 179.9° |
| N23 | C11 | C10 | C6 | 46.8° | 0.1° |
| N23 | C11 | C10 | H10 | 133.2° | 179.7° |
| HN23 | N23 | C11 | C12 | 179.7° | 179.9° |
| HN23 | N23 | C11 | C10 | 0.6° | 0.1° |
| C13 | C51 | C52 | H51 | 120.0° | 120.0° |
| C13 | C51 | C52 | H51A | 118.9° | 120.0° |
| C13 | C51 | H51 | H51A | 119.0° | 120.0° |
| C13 | C51 | C52 | C53 | 163.9° | 180.0° |
| C13 | C51 | C52 | H52 | 43.9° | 60.0° |
| C13 | C51 | C52 | H52A | 79.6° | 60.0° |
| C51 | C13 | C12 | C81 | 3.0° | 0.1° |
| C51 | C13 | C12 | C11 | 179.9° | 180.0° |
| C12 | C13 | C51 | C52 | 102.5° | 90.0° |
| C12 | C13 | C51 | H51 | 17.5° | 30.1° |
| C12 | C13 | C51 | H51A | 138.5° | 150.0° |
| C13 | C12 | C81 | C11 | 176.6° | 179.9° |
| C13 | C12 | C81 | C82 | 90.6° | 90.1° |
| C13 | C12 | C81 | H81 | 29.5° | 150.0° |
| C13 | C12 | C81 | H81A | 153.4° | 29.9° |
| C13 | C12 | C11 | C10 | 179.6° | 179.9° |
| C52 | C51 | H51 | H51A | 119.0° | 120.0° |
| C51 | C52 | C53 | H52 | 120.0° | 120.0° |
| C51 | C52 | C53 | H52A | 116.6° | 120.1° |
| C51 | C52 | H52 | H52A | 117.0° | 120.1° |
| C51 | C52 | C53 | O2M | 172.2° | 0.0° |
| C51 | C52 | C53 | O1M | 7.7° | 180.0° |
| H51 | C51 | C52 | C53 | 76.1° | 60.0° |
| H51 | C51 | C52 | H52 | 163.9° | 180.0° |
| H51 | C51 | C52 | H52A | 40.4° | 60.0° |
| H51A | C51 | C52 | C53 | 44.9° | 60.0° |
| H51A | C51 | C52 | H52 | 75.0° | 60.0° |
| H51A | C51 | C52 | H52A | 161.5° | 180.0° |
| C53 | C52 | H52 | H52A | 116.9° | 119.9° |
| C52 | C53 | O2M | O1M | 179.9° | 180.0° |
| C52 | C53 | O1M | HO1M | 179.8° | 180.0° |
| H52 | C52 | C53 | O2M | 67.8° | 120.0° |
| H52 | C52 | C53 | O1M | 112.3° | 60.0° |
| H52A | C52 | C53 | O2M | 55.6° | 120.0° |
| H52A | C52 | C53 | O1M | 124.3° | 59.9° |
| O2M | C53 | O1M | HO1M | 0.0° | 0.1° |
| C12 | C81 | C82 | H81 | 120.0° | 119.9° |
| C12 | C81 | C82 | H81A | 116.1° | 120.0° |
| C12 | C81 | H81 | H81A | 116.6° | 120.0° |
| C12 | C81 | C82 | O1L | 174.0° | 0.0° |
| C12 | C81 | C82 | O2L | 6.4° | 180.0° |
| C81 | C12 | C11 | C10 | 2.4° | 0.0° |
| C11 | C12 | C81 | C82 | 92.9° | 90.0° |
| C11 | C12 | C81 | H81 | 147.1° | 29.9° |
| C11 | C12 | C81 | H81A | 23.2° | 150.0° |
| C12 | C11 | C10 | C6 | 133.5° | 179.9° |
| C12 | C11 | C10 | H10 | 46.5° | 0.2° |
| C82 | C81 | H81 | H81A | 116.5° | 120.1° |
| C81 | C82 | O1L | O2L | 179.5° | 180.0° |
| C81 | C82 | O2L | HO2L | 179.5° | 180.0° |
| H81 | C81 | C82 | O1L | 54.0° | 119.9° |
| H81 | C81 | C82 | O2L | 126.5° | 60.1° |
| H81A | C81 | C82 | O1L | 69.9° | 120.0° |
| H81A | C81 | C82 | O2L | 109.7° | 60.0° |
| O1L | C82 | O2L | HO2L | 0.0° | 0.0° |
| C11 | C10 | C6 | H10 | 180.0° | 179.9° |
| C11 | C10 | C6 | N22 | 55.3° | 0.2° |
| C11 | C10 | C6 | C7 | 124.4° | 179.7° |
| C10 | C6 | N22 | C7 | 179.8° | 180.0° |
| C10 | C6 | N22 | C9 | 179.7° | 179.8° |
| C10 | C6 | C7 | C8 | 180.0° | 179.8° |
| C10 | C6 | C7 | C7A | 0.3° | 0.2° |
| H10 | C10 | C6 | N22 | 124.7° | 179.9° |
| H10 | C10 | C6 | C7 | 55.6° | 0.1° |
| N22 | C6 | C7 | C8 | 0.2° | 0.1° |
| N22 | C6 | C7 | C7A | 179.9° | 179.9° |
| C6 | N22 | C9 | C8 | 0.6° | 0.1° |
| C6 | N22 | C9 | C5 | 179.3° | 179.9° |
| C7 | C6 | N22 | C9 | 0.5° | 0.1° |
| C6 | C7 | C8 | C7A | 179.7° | 180.0° |
| C6 | C7 | C7A | C7B | 107.8° | 85.0° |
| C6 | C7 | C7A | H7A | 12.2° | 34.9° |
| C6 | C7 | C7A | H7AA | 133.2° | 154.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | C41 | 178.7° | 179.9° |
| N22 | C9 | C8 | C7 | 0.4° | 0.0° |
| N22 | C9 | C8 | C5 | 179.9° | 180.0° |
| N22 | C9 | C8 | C41 | 179.0° | 180.0° |
| N22 | C9 | C5 | C4 | 26.4° | 1.3° |
| N22 | C9 | C5 | H5 | 153.7° | 178.6° |
| C8 | C7 | C7A | C7B | 72.6° | 95.0° |
| C8 | C7 | C7A | H7A | 167.3° | 145.0° |
| C8 | C7 | C7A | H7AA | 46.3° | 25.0° |
| C7 | C8 | C9 | C41 | 178.6° | 180.0° |
| C7 | C8 | C41 | C42 | 91.7° | 95.0° |
| C7 | C8 | C41 | H41 | 28.3° | 145.0° |
| C7 | C8 | C41 | H41A | 150.1° | 25.0° |
| C7 | C8 | C9 | C5 | 179.5° | 180.0° |
| C7 | C7A | C7B | H7A | 120.0° | 119.9° |
| C7 | C7A | C7B | H7AA | 119.0° | 120.0° |
| C7 | C7A | H7A | H7AA | 119.1° | 120.0° |
| C7 | C7A | C7B | O17 | 69.4° | 0.0° |
| C7 | C7A | C7B | O27 | 111.2° | 180.0° |
| C7A | C7 | C8 | C9 | 179.5° | 179.9° |
| C7A | C7 | C8 | C41 | 1.0° | 0.1° |
| C7B | C7A | H7A | H7AA | 119.0° | 120.1° |
| C7A | C7B | O17 | O27 | 179.4° | 180.0° |
| C7A | C7B | O27 | HO27 | 179.4° | 180.0° |
| H7A | C7A | C7B | O17 | 50.7° | 119.9° |
| H7A | C7A | C7B | O27 | 128.8° | 60.1° |
| H7AA | C7A | C7B | O17 | 171.6° | 120.0° |
| H7AA | C7A | C7B | O27 | 7.8° | 60.0° |
| O17 | C7B | O27 | HO27 | 0.0° | 0.0° |
| C9 | C8 | C41 | C42 | 90.0° | 85.0° |
| C9 | C8 | C41 | H41 | 150.0° | 35.0° |
| C9 | C8 | C41 | H41A | 28.2° | 155.0° |
| C8 | C9 | C5 | C4 | 153.7° | 178.7° |
| C8 | C9 | C5 | H5 | 26.3° | 1.4° |
| C8 | C41 | C42 | H41 | 120.0° | 120.0° |
| C8 | C41 | C42 | H41A | 118.2° | 120.0° |
| C8 | C41 | H41 | H41A | 118.3° | 120.0° |
| C8 | C41 | C42 | C43 | 171.8° | 180.0° |
| C8 | C41 | C42 | H42 | 68.2° | 60.0° |
| C8 | C41 | C42 | H42A | 51.7° | 60.0° |
| C41 | C8 | C9 | C5 | 0.9° | 0.0° |
| C42 | C41 | H41 | H41A | 118.3° | 120.0° |
| C41 | C42 | C43 | H42 | 120.0° | 120.0° |
| C41 | C42 | C43 | H42A | 120.2° | 119.9° |
| C41 | C42 | H42 | H42A | 120.2° | 119.9° |
| C41 | C42 | C43 | O18 | 25.4° | 0.0° |
| C41 | C42 | C43 | O28 | 154.6° | 180.0° |
| H41 | C41 | C42 | C43 | 51.8° | 60.0° |
| H41 | C41 | C42 | H42 | 171.8° | 180.0° |
| H41 | C41 | C42 | H42A | 68.4° | 60.0° |
| H41A | C41 | C42 | C43 | 70.0° | 60.0° |
| H41A | C41 | C42 | H42 | 50.0° | 60.1° |
| H41A | C41 | C42 | H42A | 169.9° | 180.0° |
| C43 | C42 | H42 | H42A | 120.1° | 120.0° |
| C42 | C43 | O18 | O28 | 180.0° | 180.0° |
| C42 | C43 | O28 | HO28 | 180.0° | 179.9° |
| H42 | C42 | C43 | O18 | 145.4° | 120.0° |
| H42 | C42 | C43 | O28 | 34.6° | 60.0° |
| H42A | C42 | C43 | O18 | 94.8° | 120.0° |
| H42A | C42 | C43 | O28 | 85.2° | 60.1° |
| O18 | C43 | O28 | HO28 | 0.0° | 0.0° |
| C9 | C5 | C4 | H5 | 180.0° | 179.9° |
| C9 | C5 | C4 | C3 | 110.9° | 179.0° |
| C9 | C5 | C4 | N21 | 68.9° | 0.8° |
| C5 | C4 | C3 | N21 | 179.8° | 179.8° |
| C5 | C4 | N21 | HN21 | 0.0° | 0.1° |
| C5 | C4 | C3 | C31 | 0.2° | 0.1° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| H5 | C5 | C4 | C3 | 69.2° | 1.1° |
| H5 | C5 | C4 | N21 | 111.0° | 179.1° |
| C3 | C4 | N21 | HN21 | 179.9° | 179.7° |
| C4 | C3 | C31 | C2 | 179.6° | 179.9° |
| C4 | C3 | C2 | C2A | 179.6° | 179.9° |
| C4 | C3 | C31 | C32 | 98.6° | 85.0° |
| C4 | C3 | C31 | H31 | 141.4° | 35.0° |
| C4 | C3 | C31 | H31A | 22.3° | 155.0° |
| N21 | C4 | C3 | C31 | 179.6° | 179.9° |
| N21 | C4 | C3 | C2 | 0.0° | 0.2° |
| C31 | C3 | C2 | C2A | 0.7° | 0.2° |
| C3 | C31 | C32 | H31 | 120.0° | 120.0° |
| C3 | C31 | C32 | H31A | 120.9° | 120.0° |
| C3 | C31 | H31 | H31A | 120.9° | 120.0° |
| C3 | C31 | C32 | C33 | 163.9° | 180.0° |
| C3 | C31 | C32 | H32 | 43.9° | 60.0° |
| C3 | C31 | C32 | H32A | 76.9° | 60.0° |
| C3 | C2 | C2A | C2B | 81.9° | 95.1° |
| C3 | C2 | C2A | H2A | 158.1° | 144.9° |
| C3 | C2 | C2A | H2AA | 37.2° | 25.0° |
| C2 | C3 | C31 | C32 | 80.9° | 95.1° |
| C2 | C3 | C31 | H31 | 39.1° | 144.9° |
| C2 | C3 | C31 | H31A | 158.2° | 24.9° |
| C2 | C2A | C2B | H2A | 120.0° | 120.0° |
| C2 | C2A | C2B | H2AA | 119.1° | 120.0° |
| C2 | C2A | H2A | H2AA | 119.2° | 120.0° |
| C2 | C2A | C2B | O12 | 141.7° | 0.0° |
| C2 | C2A | C2B | O22 | 38.8° | 180.0° |
| C2B | C2A | H2A | H2AA | 119.2° | 120.0° |
| C2A | C2B | O12 | O22 | 179.5° | 180.0° |
| C2A | C2B | O22 | HO22 | 179.5° | 180.0° |
| H2A | C2A | C2B | O12 | 98.3° | 120.0° |
| H2A | C2A | C2B | O22 | 81.1° | 60.0° |
| H2AA | C2A | C2B | O12 | 22.5° | 120.0° |
| H2AA | C2A | C2B | O22 | 158.0° | 60.0° |
| O12 | C2B | O22 | HO22 | 0.0° | 0.0° |
| C32 | C31 | H31 | H31A | 120.9° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 119.3° | 120.0° |
| C31 | C32 | H32 | H32A | 119.3° | 120.0° |
| C31 | C32 | C33 | O13 | 129.4° | 0.0° |
| C31 | C32 | C33 | O23 | 50.7° | 180.0° |
| H31 | C31 | C32 | C33 | 76.1° | 60.0° |
| H31 | C31 | C32 | H32 | 163.9° | 180.0° |
| H31 | C31 | C32 | H32A | 43.1° | 60.0° |
| H31A | C31 | C32 | C33 | 43.0° | 60.0° |
| H31A | C31 | C32 | H32 | 77.0° | 60.0° |
| H31A | C31 | C32 | H32A | 162.3° | 180.0° |
| C33 | C32 | H32 | H32A | 119.2° | 120.0° |
| C32 | C33 | O13 | O23 | 179.9° | 180.0° |
| C32 | C33 | O23 | HO23 | 179.9° | 180.0° |
| H32 | C32 | C33 | O13 | 110.6° | 120.0° |
| H32 | C32 | C33 | O23 | 69.3° | 60.0° |
| H32A | C32 | C33 | O13 | 10.1° | 120.0° |
| H32A | C32 | C33 | O23 | 170.0° | 60.0° |
| O13 | C33 | O23 | HO23 | 0.0° | 0.1° |
