XBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C9 | sing | 1.47Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C33 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| O2 | C3 | sing | 1.34Å | 1.31Å | |
| C3 | O3 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.52Å | 1.53Å | |
| C4 | O12 | sing | 1.44Å | 1.47Å | |
| O4 | C6 | sing | 1.43Å | 1.45Å | |
| O4 | C7 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| O5 | C8 | sing | 1.43Å | 1.43Å | |
| C6 | C13 | sing | 1.50Å | 1.51Å | |
| O6 | C10 | sing | 1.43Å | 1.42Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O7 | C11 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| O8 | C22 | sing | 1.43Å | 1.43Å | |
| O8 | C24 | sing | 1.35Å | 1.39Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| O9 | C24 | doub | 1.22Å | 1.21Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| O10 | C30 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| O11 | C32 | sing | 1.43Å | 1.44Å | |
| O12 | C32 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | doub | 1.33Å | 1.29Å | |
| C14 | C15 | sing | 1.46Å | 1.44Å | |
| C15 | C16 | doub | 1.34Å | 1.31Å | |
| C16 | C17 | sing | 1.42Å | 1.45Å | |
| C17 | C18 | doub | 1.34Å | 1.34Å | |
| C18 | C19 | sing | 1.46Å | 1.48Å | |
| C19 | C20 | doub | 1.34Å | 1.36Å | |
| C20 | C21 | sing | 1.50Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.58Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.42Å | 1.47Å | |
| C25 | C26 | doub | 1.35Å | 1.30Å | |
| C26 | C27 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | doub | 1.33Å | 1.32Å | |
| C28 | C29 | sing | 1.51Å | 1.49Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | C32 | sing | 1.52Å | 1.55Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | H19 | sing | 1.07Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C9 | C8 | 105.3° | 109.5° |
| N | C9 | C10 | 109.7° | 109.6° |
| C9 | N | HN | 109.5° | 111.0° |
| C9 | N | HNA | 109.5° | 111.0° |
| N | C9 | H9 | 112.1° | 109.6° |
| O1 | C1 | C2 | 109.9° | 109.7° |
| O1 | C1 | C33 | 107.9° | 109.7° |
| O1 | C1 | H1 | 110.6° | 109.7° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C33 | 110.6° | 108.1° |
| C1 | C2 | C3 | 112.6° | 109.7° |
| C1 | C2 | C4 | 107.4° | 108.3° |
| C2 | C1 | H1 | 107.9° | 109.7° |
| C1 | C2 | H2 | 109.1° | 109.7° |
| C1 | C33 | C32 | 110.9° | 109.1° |
| C33 | C1 | H1 | 110.0° | 109.8° |
| C1 | C33 | H33 | 109.0° | 109.6° |
| C1 | C33 | H33A | 108.7° | 109.5° |
| C3 | C2 | C4 | 110.2° | 109.7° |
| C2 | C3 | O2 | 122.4° | 120.0° |
| C2 | C3 | O3 | 121.0° | 120.1° |
| C3 | C2 | H2 | 106.1° | 109.7° |
| C2 | C4 | C5 | 108.3° | 110.5° |
| C2 | C4 | O12 | 107.0° | 109.1° |
| C4 | C2 | H2 | 111.5° | 109.7° |
| C2 | C4 | H4 | 110.6° | 107.9° |
| O2 | C3 | O3 | 116.6° | 120.0° |
| C3 | O2 | HO2 | 109.5° | 117.0° |
| C5 | C4 | O12 | 105.5° | 110.4° |
| C4 | C5 | C6 | 112.9° | 112.3° |
| C5 | C4 | H4 | 112.0° | 110.5° |
| C4 | C5 | H5 | 108.3° | 108.9° |
| C4 | C5 | H5A | 107.6° | 108.9° |
| C4 | O12 | C32 | 118.5° | 113.4° |
| O12 | C4 | H4 | 113.2° | 108.3° |
| C6 | O4 | C7 | 106.8° | 114.0° |
| O4 | C6 | C5 | 119.7° | 109.7° |
| O4 | C6 | C13 | 109.3° | 109.6° |
| O4 | C6 | H6 | 104.1° | 109.6° |
| O4 | C7 | O7 | 112.9° | 109.5° |
| O4 | C7 | C8 | 111.0° | 109.5° |
| O4 | C7 | H7 | 108.3° | 109.5° |
| C5 | C6 | C13 | 114.6° | 108.6° |
| C6 | C5 | H5 | 108.4° | 108.9° |
| C6 | C5 | H5A | 107.5° | 108.9° |
| C5 | C6 | H6 | 97.0° | 109.6° |
| O5 | C8 | C7 | 111.2° | 109.6° |
| O5 | C8 | C9 | 111.0° | 109.5° |
| C8 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C8 | H8 | 107.7° | 109.5° |
| C6 | C13 | C14 | 126.3° | 122.8° |
| C13 | C6 | H6 | 110.7° | 109.8° |
| C6 | C13 | H13 | 116.9° | 118.5° |
| O6 | C10 | C9 | 110.4° | 109.5° |
| O6 | C10 | C11 | 111.0° | 109.5° |
| C10 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C10 | H10 | 109.0° | 109.5° |
| O7 | C7 | C8 | 115.4° | 109.4° |
| C7 | O7 | C11 | 112.6° | 114.1° |
| O7 | C7 | H7 | 103.1° | 109.5° |
| C7 | C8 | C9 | 110.8° | 109.2° |
| C8 | C7 | H7 | 105.3° | 109.5° |
| C7 | C8 | H8 | 107.9° | 109.5° |
| O7 | C11 | C10 | 112.1° | 109.4° |
| O7 | C11 | C12 | 105.5° | 109.5° |
| O7 | C11 | H11 | 110.9° | 109.4° |
| C8 | C9 | C10 | 109.8° | 109.0° |
| C9 | C8 | H8 | 108.1° | 109.5° |
| C8 | C9 | H9 | 112.0° | 109.6° |
| C22 | O8 | C24 | 112.8° | 117.3° |
| O8 | C22 | C21 | 114.8° | 110.1° |
| O8 | C22 | C23 | 102.7° | 109.4° |
| O8 | C22 | H22 | 113.9° | 109.4° |
| O8 | C24 | O9 | 117.8° | 120.4° |
| O8 | C24 | C25 | 114.8° | 119.3° |
| C9 | C10 | C11 | 112.7° | 109.2° |
| C10 | C9 | H9 | 107.9° | 109.6° |
| C9 | C10 | H10 | 107.1° | 109.6° |
| O9 | C24 | C25 | 127.4° | 120.3° |
| C10 | C11 | C12 | 110.7° | 109.5° |
| C11 | C10 | H10 | 106.4° | 109.5° |
| C10 | C11 | H11 | 105.6° | 109.5° |
| O10 | C30 | C29 | 106.2° | 109.4° |
| O10 | C30 | C31 | 114.1° | 109.4° |
| C30 | O10 | HO10 | 109.5° | 114.0° |
| O10 | C30 | H30 | 108.6° | 109.4° |
| C12 | C11 | H11 | 112.2° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| O11 | C32 | O12 | 105.2° | 108.8° |
| O11 | C32 | C31 | 112.9° | 109.6° |
| O11 | C32 | C33 | 108.1° | 108.2° |
| C32 | O11 | HO11 | 109.5° | 114.0° |
| O12 | C32 | C31 | 104.5° | 110.5° |
| O12 | C32 | C33 | 112.7° | 109.4° |
| C13 | C14 | C15 | 109.8° | 118.8° |
| C14 | C13 | H13 | 116.8° | 118.7° |
| C13 | C14 | H14 | 125.1° | 121.0° |
| C14 | C15 | C16 | 119.7° | 125.4° |
| C15 | C14 | H14 | 125.1° | 120.2° |
| C14 | C15 | H15 | 120.1° | 117.3° |
| C15 | C16 | C17 | 118.8° | 118.7° |
| C16 | C15 | H15 | 120.1° | 117.3° |
| C15 | C16 | H16 | 120.6° | 122.1° |
| C16 | C17 | C18 | 120.7° | 118.5° |
| C17 | C16 | H16 | 120.6° | 119.1° |
| C16 | C17 | H17 | 119.7° | 120.3° |
| C17 | C18 | C19 | 127.5° | 123.9° |
| C18 | C17 | H17 | 119.6° | 121.1° |
| C17 | C18 | H18 | 116.3° | 118.0° |
| C18 | C19 | C20 | 118.3° | 117.9° |
| C19 | C18 | H18 | 116.3° | 118.1° |
| C18 | C19 | H19 | 120.8° | 120.5° |
| C19 | C20 | C21 | 133.5° | 122.2° |
| C20 | C19 | H19 | 120.9° | 121.6° |
| C19 | C20 | H20 | 113.2° | 118.0° |
| C20 | C21 | C22 | 118.6° | 108.7° |
| C21 | C20 | H20 | 113.2° | 119.9° |
| C20 | C21 | H21 | 106.5° | 109.6° |
| C20 | C21 | H21A | 104.4° | 109.6° |
| C21 | C22 | C23 | 117.6° | 109.3° |
| C22 | C21 | H21 | 106.5° | 109.6° |
| C22 | C21 | H21A | 104.4° | 109.6° |
| C21 | C22 | H22 | 97.5° | 109.4° |
| C23 | C22 | H22 | 110.9° | 109.2° |
| C22 | C23 | H23 | 109.5° | 109.4° |
| C22 | C23 | H23A | 109.4° | 109.5° |
| C22 | C23 | H23B | 109.4° | 109.4° |
| C24 | C25 | C26 | 118.7° | 121.2° |
| C24 | C25 | H25 | 120.7° | 119.6° |
| C25 | C26 | C27 | 119.7° | 120.4° |
| C26 | C25 | H25 | 120.7° | 119.2° |
| C25 | C26 | H26 | 120.1° | 120.4° |
| C26 | C27 | C28 | 117.6° | 120.0° |
| C27 | C26 | H26 | 120.2° | 119.2° |
| C26 | C27 | H27 | 121.2° | 119.2° |
| C27 | C28 | C29 | 119.3° | 120.5° |
| C28 | C27 | H27 | 121.2° | 120.8° |
| C27 | C28 | H28 | 120.4° | 119.5° |
| C28 | C29 | C30 | 110.2° | 109.7° |
| C29 | C28 | H28 | 120.3° | 120.0° |
| C28 | C29 | H29 | 109.2° | 109.5° |
| C28 | C29 | H29A | 109.0° | 109.5° |
| C29 | C30 | C31 | 109.5° | 110.1° |
| C30 | C29 | H29 | 109.2° | 109.4° |
| C30 | C29 | H29A | 109.1° | 109.4° |
| C29 | C30 | H30 | 113.3° | 109.3° |
| C30 | C31 | C32 | 107.0° | 110.0° |
| C31 | C30 | H30 | 105.3° | 109.2° |
| C30 | C31 | H31 | 110.3° | 109.4° |
| C30 | C31 | H31A | 110.8° | 109.4° |
| C31 | C32 | C33 | 113.1° | 110.3° |
| C32 | C31 | H31 | 110.3° | 109.4° |
| C32 | C31 | H31A | 110.8° | 109.4° |
| C32 | C33 | H33 | 109.0° | 109.5° |
| C32 | C33 | H33A | 108.7° | 109.5° |
| HN | N | HNA | 109.5° | 111.1° |
| H5 | C5 | H5A | 112.2° | 108.8° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.4° | 109.5° |
| H21 | C21 | H21A | 117.0° | 109.7° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H29 | C29 | H29A | 110.1° | 109.4° |
| H31 | C31 | H31A | 107.6° | 109.3° |
| H33 | C33 | H33A | 110.6° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C9 | C8 | O5 | 42.8° | 56.9° |
| N | C9 | C10 | O6 | 68.1° | 63.3° |
| N | C9 | C8 | C7 | 166.9° | 176.8° |
| N | C9 | C8 | C10 | 118.0° | 119.9° |
| N | C9 | C8 | H9 | 122.2° | 120.2° |
| N | C9 | C10 | H9 | 122.4° | 120.3° |
| N | C9 | C10 | C11 | 167.1° | 176.8° |
| C9 | N | HN | HNA | 120.0° | 124.1° |
| N | C9 | C8 | H8 | 75.1° | 63.2° |
| N | C9 | C10 | H10 | 50.4° | 56.8° |
| O1 | C1 | C2 | C33 | 119.0° | 119.6° |
| O1 | C1 | C2 | H1 | 120.7° | 120.6° |
| O1 | C1 | C33 | H1 | 120.7° | 120.7° |
| O1 | C1 | C2 | C3 | 57.9° | 61.7° |
| O1 | C1 | C2 | C4 | 179.5° | 178.6° |
| O1 | C1 | C33 | C32 | 172.5° | 178.1° |
| O1 | C1 | C2 | H2 | 59.6° | 58.9° |
| O1 | C1 | C33 | H33 | 67.6° | 62.0° |
| O1 | C1 | C33 | H33A | 53.1° | 58.2° |
| C2 | C1 | C33 | H1 | 119.1° | 119.7° |
| C1 | C2 | C3 | C4 | 119.9° | 118.8° |
| C1 | C2 | C3 | H2 | 119.3° | 120.5° |
| C1 | C2 | C4 | H2 | 119.4° | 119.7° |
| C1 | C2 | C3 | O2 | 123.0° | 60.0° |
| C1 | C2 | C3 | O3 | 57.4° | 120.0° |
| C1 | C2 | C4 | C5 | 174.3° | 178.7° |
| C1 | C2 | C4 | O12 | 61.0° | 59.6° |
| C2 | C1 | C33 | C32 | 52.3° | 58.5° |
| C2 | C1 | O1 | HO1 | 7.4° | 180.0° |
| C1 | C2 | C4 | H4 | 62.7° | 57.8° |
| C2 | C1 | C33 | H33 | 172.3° | 178.4° |
| C2 | C1 | C33 | H33A | 67.1° | 61.4° |
| C33 | C1 | C2 | C3 | 176.9° | 178.7° |
| C33 | C1 | C2 | C4 | 61.6° | 59.0° |
| C1 | C33 | C32 | O11 | 70.8° | 59.9° |
| C1 | C33 | C32 | O12 | 45.0° | 58.4° |
| C1 | C33 | C32 | C31 | 163.4° | 179.8° |
| C1 | C33 | C32 | H33 | 120.0° | 119.9° |
| C1 | C33 | C32 | H33A | 119.4° | 119.9° |
| C33 | C1 | O1 | HO1 | 128.0° | 61.4° |
| C33 | C1 | C2 | H2 | 59.4° | 60.8° |
| C1 | C33 | H33 | H33A | 119.5° | 120.2° |
| C3 | C2 | C4 | H2 | 117.6° | 120.6° |
| C2 | C3 | O2 | O3 | 179.6° | 180.0° |
| C3 | C2 | C4 | C5 | 62.7° | 59.0° |
| C3 | C2 | C4 | O12 | 176.0° | 179.3° |
| C3 | C2 | C1 | H1 | 62.8° | 59.0° |
| C3 | C2 | C4 | H4 | 60.3° | 61.9° |
| C2 | C3 | O2 | HO2 | 179.6° | 180.0° |
| C4 | C2 | C3 | O2 | 117.1° | 178.8° |
| C4 | C2 | C3 | O3 | 62.5° | 1.1° |
| C2 | C4 | C5 | O12 | 114.3° | 120.9° |
| C2 | C4 | C5 | H4 | 122.2° | 119.4° |
| C2 | C4 | O12 | H4 | 122.1° | 117.2° |
| C2 | C4 | C5 | C6 | 144.8° | 100.5° |
| C2 | C4 | O12 | C32 | 59.0° | 62.0° |
| C4 | C2 | C1 | H1 | 58.8° | 60.7° |
| C2 | C4 | C5 | H5 | 95.2° | 20.3° |
| C2 | C4 | C5 | H5A | 26.3° | 138.8° |
| O2 | C3 | C2 | H2 | 3.8° | 60.5° |
| O3 | C3 | C2 | H2 | 176.6° | 119.5° |
| O3 | C3 | O2 | HO2 | 0.0° | 0.0° |
| C5 | C4 | O12 | H4 | 122.7° | 121.1° |
| C4 | C5 | C6 | O4 | 50.1° | 141.6° |
| C4 | C5 | C6 | H5 | 120.0° | 120.7° |
| C4 | C5 | C6 | H5A | 118.5° | 120.7° |
| C4 | C5 | C6 | C13 | 82.7° | 98.6° |
| C5 | C4 | O12 | C32 | 174.2° | 176.2° |
| C5 | C4 | C2 | H2 | 54.9° | 61.6° |
| C4 | C5 | H5 | H5A | 118.6° | 118.6° |
| C4 | C5 | C6 | H6 | 160.7° | 21.3° |
| O12 | C4 | C5 | C6 | 100.9° | 20.4° |
| C4 | O12 | C32 | O11 | 67.0° | 56.9° |
| C4 | O12 | C32 | C31 | 173.8° | 177.2° |
| C4 | O12 | C32 | C33 | 50.6° | 61.1° |
| O12 | C4 | C2 | H2 | 58.4° | 60.1° |
| O12 | C4 | C5 | H5 | 19.1° | 141.1° |
| O12 | C4 | C5 | H5A | 140.6° | 100.3° |
| O4 | C6 | C5 | C13 | 132.8° | 119.7° |
| O4 | C6 | C5 | H6 | 110.6° | 120.4° |
| O4 | C6 | C13 | H6 | 114.0° | 120.5° |
| C6 | O4 | C7 | O7 | 104.2° | 70.7° |
| C6 | O4 | C7 | C8 | 124.5° | 169.4° |
| O4 | C6 | C13 | C14 | 59.4° | 22.0° |
| O4 | C6 | C5 | H5 | 170.1° | 20.9° |
| O4 | C6 | C5 | H5A | 68.4° | 97.6° |
| C6 | O4 | C7 | H7 | 9.3° | 49.3° |
| O4 | C6 | C13 | H13 | 120.6° | 156.4° |
| C7 | O4 | C6 | C5 | 99.5° | 89.0° |
| O4 | C7 | C8 | O5 | 57.4° | 57.7° |
| C7 | O4 | C6 | C13 | 125.4° | 151.9° |
| O4 | C7 | O7 | C8 | 129.1° | 119.9° |
| O4 | C7 | O7 | H7 | 116.6° | 120.0° |
| O4 | C7 | C8 | H7 | 117.0° | 120.0° |
| O4 | C7 | O7 | C11 | 176.9° | 178.9° |
| O4 | C7 | C8 | C9 | 178.6° | 177.6° |
| C7 | O4 | C6 | H6 | 7.2° | 31.3° |
| O4 | C7 | C8 | H8 | 60.4° | 62.5° |
| C5 | C6 | C13 | H6 | 108.4° | 119.8° |
| C5 | C6 | C13 | C14 | 78.2° | 141.7° |
| C6 | C5 | C4 | H4 | 22.6° | 140.1° |
| C6 | C5 | H5 | H5A | 118.6° | 118.6° |
| C5 | C6 | C13 | H13 | 101.8° | 36.7° |
| O5 | C8 | C7 | O7 | 72.6° | 62.3° |
| O5 | C8 | C7 | C9 | 124.0° | 119.9° |
| O5 | C8 | C7 | H8 | 117.9° | 120.2° |
| O5 | C8 | C9 | H8 | 117.9° | 120.1° |
| O5 | C8 | C9 | C10 | 75.2° | 63.0° |
| O5 | C8 | C7 | H7 | 174.4° | 177.7° |
| O5 | C8 | C9 | H9 | 165.0° | 177.1° |
| C6 | C13 | C14 | H13 | 180.0° | 178.4° |
| C6 | C13 | C14 | C15 | 179.1° | 177.9° |
| C13 | C6 | C5 | H5 | 37.3° | 140.6° |
| C13 | C6 | C5 | H5A | 158.7° | 22.1° |
| C6 | C13 | C14 | H14 | 0.8° | 2.7° |
| O6 | C10 | C11 | O7 | 179.1° | 177.5° |
| O6 | C10 | C9 | C8 | 176.6° | 176.9° |
| O6 | C10 | C9 | C11 | 124.7° | 119.9° |
| O6 | C10 | C9 | H10 | 118.5° | 120.1° |
| O6 | C10 | C11 | H10 | 118.5° | 120.1° |
| O6 | C10 | C11 | C12 | 63.5° | 62.5° |
| O6 | C10 | C9 | H9 | 54.3° | 57.0° |
| O6 | C10 | C11 | H11 | 58.2° | 57.6° |
| O7 | C7 | C8 | H7 | 113.0° | 120.1° |
| O7 | C7 | C8 | C9 | 51.4° | 57.7° |
| C7 | O7 | C11 | C10 | 54.2° | 61.1° |
| C7 | O7 | C11 | C12 | 174.8° | 178.9° |
| O7 | C7 | C8 | H8 | 169.5° | 177.6° |
| C7 | O7 | C11 | H11 | 63.5° | 58.8° |
| C8 | C7 | O7 | C11 | 53.9° | 61.2° |
| C7 | C8 | C9 | H8 | 118.0° | 119.9° |
| C7 | C8 | C9 | C10 | 48.9° | 57.0° |
| C7 | C8 | O5 | HO5 | 103.3° | 60.0° |
| C7 | C8 | C9 | H9 | 71.0° | 63.0° |
| O7 | C11 | C10 | C9 | 54.7° | 57.6° |
| O7 | C11 | C10 | C12 | 117.5° | 120.0° |
| O7 | C11 | C10 | H11 | 120.8° | 119.9° |
| O7 | C11 | C12 | H11 | 120.8° | 120.0° |
| C11 | O7 | C7 | H7 | 60.3° | 58.9° |
| O7 | C11 | C10 | H10 | 62.5° | 62.4° |
| O7 | C11 | C12 | H12 | 18.9° | 60.0° |
| O7 | C11 | C12 | H12A | 101.2° | 179.9° |
| O7 | C11 | C12 | H12B | 138.9° | 60.0° |
| C8 | C9 | C10 | H9 | 122.3° | 119.9° |
| C8 | C9 | C10 | C11 | 51.9° | 57.0° |
| C8 | C9 | N | HN | 47.6° | 60.1° |
| C8 | C9 | N | HNA | 72.5° | 64.0° |
| C9 | C8 | O5 | HO5 | 132.8° | 179.7° |
| C9 | C8 | C7 | H7 | 61.6° | 62.4° |
| C8 | C9 | C10 | H10 | 64.9° | 63.0° |
| C22 | O8 | C24 | O9 | 21.9° | 30.0° |
| O8 | C22 | C21 | C20 | 23.7° | 81.6° |
| O8 | C22 | C21 | C23 | 121.0° | 120.2° |
| O8 | C22 | C21 | H22 | 120.7° | 120.2° |
| O8 | C22 | C23 | H22 | 122.0° | 119.7° |
| C22 | O8 | C24 | C25 | 156.4° | 150.1° |
| O8 | C22 | C21 | H21 | 143.7° | 158.7° |
| O8 | C22 | C21 | H21A | 91.9° | 38.1° |
| O8 | C22 | C23 | H23 | 23.0° | 60.0° |
| O8 | C22 | C23 | H23A | 97.0° | 180.0° |
| O8 | C22 | C23 | H23B | 142.9° | 59.9° |
| O8 | C24 | O9 | C25 | 178.1° | 179.9° |
| C24 | O8 | C22 | C21 | 78.1° | 136.5° |
| C24 | O8 | C22 | C23 | 153.1° | 103.4° |
| O8 | C24 | C25 | C26 | 133.8° | 169.2° |
| C24 | O8 | C22 | H22 | 33.1° | 16.2° |
| O8 | C24 | C25 | H25 | 46.2° | 10.5° |
| C9 | C10 | C11 | H10 | 117.1° | 120.0° |
| C9 | C10 | C11 | C12 | 172.2° | 177.6° |
| C10 | C9 | N | HN | 165.6° | 179.6° |
| C10 | C9 | N | HNA | 45.6° | 55.5° |
| C9 | C10 | O6 | HO6 | 170.3° | 180.0° |
| C10 | C9 | C8 | H8 | 166.9° | 176.9° |
| C9 | C10 | C11 | H11 | 66.1° | 62.3° |
| O9 | C24 | C25 | C26 | 44.3° | 10.9° |
| O9 | C24 | C25 | H25 | 135.7° | 169.4° |
| C10 | C11 | C12 | H11 | 117.7° | 120.0° |
| C11 | C10 | O6 | HO6 | 44.5° | 60.3° |
| C11 | C10 | C9 | H9 | 70.5° | 63.0° |
| C10 | C11 | C12 | H12 | 102.6° | 180.0° |
| C10 | C11 | C12 | H12A | 137.4° | 60.1° |
| C10 | C11 | C12 | H12B | 17.4° | 60.0° |
| O10 | C30 | C29 | C28 | 50.1° | 150.7° |
| O10 | C30 | C29 | C31 | 123.6° | 120.3° |
| O10 | C30 | C29 | H30 | 119.2° | 119.7° |
| O10 | C30 | C31 | H30 | 119.0° | 119.7° |
| O10 | C30 | C31 | C32 | 79.6° | 26.1° |
| O10 | C30 | C29 | H29 | 170.1° | 89.2° |
| O10 | C30 | C29 | H29A | 69.5° | 30.6° |
| O10 | C30 | C31 | H31 | 160.4° | 146.3° |
| O10 | C30 | C31 | H31A | 41.3° | 94.0° |
| C12 | C11 | C10 | H10 | 55.0° | 57.6° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.1° |
| C11 | C12 | H12A | H12B | 120.0° | 120.1° |
| O11 | C32 | O12 | C31 | 119.2° | 120.3° |
| O11 | C32 | O12 | C33 | 117.6° | 118.0° |
| O11 | C32 | C31 | C30 | 58.6° | 0.3° |
| O11 | C32 | C31 | C33 | 123.2° | 119.1° |
| O11 | C32 | C31 | H31 | 178.6° | 120.4° |
| O11 | C32 | C31 | H31A | 62.3° | 119.9° |
| O11 | C32 | C33 | H33 | 49.2° | 60.0° |
| O11 | C32 | C33 | H33A | 169.8° | 179.8° |
| O12 | C32 | C31 | C30 | 55.2° | 119.6° |
| O12 | C32 | C31 | C33 | 123.0° | 121.1° |
| C32 | O12 | C4 | H4 | 63.1° | 55.2° |
| O12 | C32 | C31 | H31 | 64.8° | 0.6° |
| O12 | C32 | C31 | H31A | 176.1° | 120.3° |
| O12 | C32 | C33 | H33 | 165.0° | 178.4° |
| O12 | C32 | C33 | H33A | 74.4° | 61.5° |
| O12 | C32 | O11 | HO11 | 155.5° | 59.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.4° |
| C13 | C14 | C15 | C16 | 176.0° | 164.7° |
| C14 | C13 | C6 | H6 | 173.4° | 98.5° |
| C13 | C14 | C15 | H15 | 4.0° | 15.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 179.4° | 167.6° |
| C15 | C14 | C13 | H13 | 0.9° | 3.7° |
| C14 | C15 | C16 | H16 | 0.6° | 11.3° |
| C15 | C16 | C17 | H16 | 180.0° | 178.9° |
| C15 | C16 | C17 | C18 | 178.0° | 96.4° |
| C16 | C15 | C14 | H14 | 4.0° | 15.9° |
| C15 | C16 | C17 | H17 | 1.9° | 84.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 179.7° | 166.3° |
| C17 | C16 | C15 | H15 | 0.6° | 12.9° |
| C16 | C17 | C18 | H18 | 0.2° | 14.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.3° |
| C17 | C18 | C19 | C20 | 167.6° | 162.2° |
| C18 | C17 | C16 | H16 | 2.0° | 82.6° |
| C17 | C18 | C19 | H19 | 12.4° | 16.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.2° |
| C18 | C19 | C20 | C21 | 179.2° | 176.6° |
| C19 | C18 | C17 | H17 | 0.2° | 14.1° |
| C18 | C19 | C20 | H20 | 0.8° | 2.4° |
| C19 | C20 | C21 | H20 | 180.0° | 179.0° |
| C19 | C20 | C21 | C22 | 90.8° | 160.5° |
| C20 | C19 | C18 | H18 | 12.4° | 18.4° |
| C19 | C20 | C21 | H21 | 29.2° | 79.7° |
| C19 | C20 | C21 | H21A | 153.6° | 40.7° |
| C20 | C21 | C22 | H21 | 120.0° | 119.7° |
| C20 | C21 | C22 | H21A | 115.6° | 119.8° |
| C20 | C21 | C22 | C23 | 144.7° | 158.2° |
| C21 | C20 | C19 | H19 | 0.8° | 2.6° |
| C20 | C21 | H21 | H21A | 116.2° | 120.4° |
| C20 | C21 | C22 | H22 | 97.0° | 38.6° |
| C21 | C22 | C23 | H22 | 110.9° | 119.7° |
| C22 | C21 | C20 | H20 | 89.2° | 18.4° |
| C22 | C21 | H21 | H21A | 116.2° | 120.5° |
| C21 | C22 | C23 | H23 | 104.2° | 179.3° |
| C21 | C22 | C23 | H23A | 135.8° | 59.3° |
| C21 | C22 | C23 | H23B | 15.8° | 60.7° |
| C23 | C22 | C21 | H21 | 95.3° | 38.5° |
| C23 | C22 | C21 | H21A | 29.1° | 82.0° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 177.7° | 176.9° |
| C24 | C25 | C26 | H26 | 2.3° | 3.5° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 178.6° | 166.6° |
| C25 | C26 | C27 | H27 | 1.4° | 14.4° |
| C26 | C27 | C28 | H27 | 180.0° | 179.0° |
| C26 | C27 | C28 | C29 | 178.9° | 178.1° |
| C27 | C26 | C25 | H25 | 2.3° | 2.9° |
| C26 | C27 | C28 | H28 | 1.1° | 1.9° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 124.8° | 57.8° |
| C28 | C27 | C26 | H26 | 1.4° | 13.8° |
| C27 | C28 | C29 | H29 | 115.2° | 177.9° |
| C27 | C28 | C29 | H29A | 5.1° | 62.2° |
| C28 | C29 | C30 | H29 | 120.0° | 120.1° |
| C28 | C29 | C30 | H29A | 119.7° | 120.1° |
| C28 | C29 | C30 | C31 | 173.8° | 89.1° |
| C29 | C28 | C27 | H27 | 1.1° | 2.9° |
| C28 | C29 | H29 | H29A | 119.7° | 119.9° |
| C28 | C29 | C30 | H30 | 69.0° | 30.9° |
| C29 | C30 | C31 | H30 | 122.1° | 120.1° |
| C29 | C30 | C31 | C32 | 161.5° | 146.4° |
| C29 | C30 | O10 | HO10 | 99.7° | 60.0° |
| C30 | C29 | C28 | H28 | 55.2° | 122.2° |
| C30 | C29 | H29 | H29A | 119.7° | 119.8° |
| C29 | C30 | C31 | H31 | 41.5° | 93.4° |
| C29 | C30 | C31 | H31A | 77.5° | 26.2° |
| C30 | C31 | C32 | H31 | 120.0° | 120.1° |
| C30 | C31 | C32 | H31A | 120.9° | 120.2° |
| C30 | C31 | C32 | C33 | 178.2° | 119.4° |
| C31 | C30 | O10 | HO10 | 21.1° | 179.3° |
| C31 | C30 | C29 | H29 | 66.2° | 31.0° |
| C31 | C30 | C29 | H29A | 54.1° | 150.8° |
| C30 | C31 | H31 | H31A | 121.0° | 119.7° |
| C32 | C31 | C30 | H30 | 39.4° | 93.5° |
| C32 | C31 | H31 | H31A | 121.0° | 119.8° |
| C31 | C32 | C33 | H33 | 76.6° | 59.8° |
| C31 | C32 | C33 | H33A | 44.0° | 60.3° |
| C31 | C32 | O11 | HO11 | 91.1° | 61.0° |
| C32 | C33 | C1 | H1 | 66.8° | 61.2° |
| C33 | C32 | C31 | H31 | 58.2° | 120.5° |
| C33 | C32 | C31 | H31A | 60.9° | 0.8° |
| C32 | C33 | H33 | H33A | 119.4° | 120.1° |
| C33 | C32 | O11 | HO11 | 34.8° | 178.7° |
| HN | N | C9 | H9 | 74.6° | 60.1° |
| HNA | N | C9 | H9 | 165.4° | 175.8° |
| H1 | C1 | O1 | HO1 | 111.7° | 59.3° |
| H1 | C1 | C2 | H2 | 179.7° | 179.5° |
| H1 | C1 | C33 | H33 | 53.2° | 58.7° |
| H1 | C1 | C33 | H33A | 173.8° | 178.9° |
| H2 | C2 | C4 | H4 | 177.9° | 177.5° |
| H4 | C4 | C5 | H5 | 142.6° | 99.1° |
| H4 | C4 | C5 | H5A | 95.9° | 19.4° |
| H5 | C5 | C6 | H6 | 79.3° | 99.5° |
| H5A | C5 | C6 | H6 | 42.2° | 142.0° |
| HO5 | O5 | C8 | H8 | 14.7° | 60.2° |
| H6 | C6 | C13 | H13 | 6.6° | 83.1° |
| HO6 | O6 | C10 | H10 | 72.4° | 59.8° |
| H7 | C7 | C8 | H8 | 56.5° | 57.5° |
| H8 | C8 | C9 | H9 | 47.1° | 57.0° |
| H9 | C9 | C10 | H10 | 172.8° | 177.1° |
| H10 | C10 | C11 | H11 | 176.7° | 177.7° |
| HO10 | O10 | C30 | H30 | 138.2° | 59.7° |
| H11 | C11 | C12 | H12 | 139.7° | 60.0° |
| H11 | C11 | C12 | H12A | 19.7° | 59.9° |
| H11 | C11 | C12 | H12B | 100.3° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| H13 | C13 | C14 | H14 | 179.2° | 175.7° |
| H14 | C14 | C15 | H15 | 176.0° | 163.6° |
| H15 | C15 | C16 | H16 | 179.4° | 168.2° |
| H16 | C16 | C17 | H17 | 178.1° | 97.1° |
| H17 | C17 | C18 | H18 | 179.8° | 165.2° |
| H18 | C18 | C19 | H19 | 167.6° | 162.4° |
| H19 | C19 | C20 | H20 | 179.2° | 178.4° |
| H20 | C20 | C21 | H21 | 150.8° | 101.3° |
| H20 | C20 | C21 | H21A | 26.4° | 138.3° |
| H21 | C21 | C22 | H22 | 23.1° | 81.1° |
| H21A | C21 | C22 | H22 | 147.4° | 158.4° |
| H22 | C22 | C23 | H23 | 144.9° | 59.7° |
| H22 | C22 | C23 | H23A | 24.9° | 60.3° |
| H22 | C22 | C23 | H23B | 95.1° | 179.6° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 177.7° | 176.7° |
| H26 | C26 | C27 | H27 | 178.6° | 165.2° |
| H27 | C27 | C28 | H28 | 178.9° | 177.1° |
| H28 | C28 | C29 | H29 | 64.8° | 2.1° |
| H28 | C28 | C29 | H29A | 174.9° | 117.7° |
| H29 | C29 | C30 | H30 | 51.0° | 151.0° |
| H29A | C29 | C30 | H30 | 171.3° | 89.1° |
| H30 | C30 | C31 | H31 | 80.6° | 26.6° |
| H30 | C30 | C31 | H31A | 160.3° | 146.3° |
