UKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| O3 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| C8 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | O1 | sing | 1.44Å | 1.44Å | |
| O1 | C4 | sing | 1.44Å | 1.43Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C5 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.34Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | O4 | doub | 1.21Å | 1.21Å | |
| C10 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| O5 | C27 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C11 | N6 | sing | 1.38Å | 1.35Å | |
| N6 | C13 | sing | 1.46Å | 1.45Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| O6 | C30 | doub | 1.22Å | 1.20Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C27 | N7 | sing | 1.35Å | 1.34Å | |
| N7 | C28 | sing | 1.46Å | 1.44Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | N8 | sing | 1.46Å | 1.45Å | |
| N8 | C30 | sing | 1.35Å | 1.32Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | C9 | doub | 1.41Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C30 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | C31 | sing | 1.46Å | 1.46Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C33 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C40 | sing | 1.39Å | 1.43Å | |
| N10 | C34 | sing | 1.47Å | 1.46Å | |
| C40 | N11 | doub | 1.32Å | 1.37Å | Aromatic |
| N11 | C39 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C27 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.53Å | 1.50Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C35 | sing | 1.53Å | 1.54Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 112.1° | 110.6° |
| C2 | C1 | C4 | 104.5° | 104.1° |
| C2 | C1 | H1 | 111.0° | 110.5° |
| C1 | C2 | O2 | 113.5° | 110.5° |
| C1 | C2 | C3 | 103.7° | 104.1° |
| C1 | C2 | H2 | 110.8° | 110.5° |
| O3 | C1 | C4 | 109.4° | 110.5° |
| O3 | C1 | H1 | 106.2° | 110.5° |
| C1 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C1 | H1 | 113.6° | 110.5° |
| C1 | C4 | N1 | 112.3° | 110.4° |
| C1 | C4 | O1 | 105.0° | 104.8° |
| C1 | C4 | H4 | 111.5° | 110.4° |
| C4 | N1 | C8 | 128.7° | 126.3° |
| C4 | N1 | C10 | 123.9° | 126.3° |
| N1 | C4 | O1 | 111.9° | 110.4° |
| N1 | C4 | H4 | 104.5° | 110.4° |
| C8 | N1 | C10 | 107.4° | 107.4° |
| N1 | C8 | N3 | 109.8° | 110.0° |
| N1 | C8 | H8 | 125.1° | 125.0° |
| N1 | C10 | N5 | 130.9° | 134.9° |
| N1 | C10 | C9 | 108.2° | 106.0° |
| C3 | O1 | C4 | 111.8° | 105.3° |
| O1 | C3 | C2 | 106.5° | 104.8° |
| O1 | C3 | C5 | 113.5° | 110.4° |
| O1 | C3 | H3 | 109.0° | 110.4° |
| O1 | C4 | H4 | 111.8° | 110.4° |
| O2 | C2 | C3 | 109.8° | 110.6° |
| O2 | C2 | H2 | 104.8° | 110.4° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 114.5° | 110.5° |
| C2 | C3 | C5 | 109.9° | 110.3° |
| C2 | C3 | H3 | 112.6° | 110.4° |
| C6 | N2 | C5 | 122.6° | 120.0° |
| C6 | N2 | HN2 | 118.7° | 120.1° |
| N2 | C6 | C7 | 113.2° | 109.4° |
| N2 | C6 | H6 | 108.3° | 109.5° |
| N2 | C6 | H6A | 108.2° | 109.5° |
| C5 | N2 | HN2 | 118.7° | 119.9° |
| N2 | C5 | C3 | 118.0° | 120.0° |
| N2 | C5 | O4 | 122.9° | 119.9° |
| C5 | C3 | H3 | 105.5° | 110.4° |
| C3 | C5 | O4 | 119.1° | 120.0° |
| C8 | N3 | C9 | 107.0° | 109.5° |
| N3 | C8 | H8 | 125.1° | 125.0° |
| N3 | C9 | C10 | 107.6° | 107.1° |
| N3 | C9 | C11 | 133.9° | 134.6° |
| C12 | N4 | C11 | 123.1° | 121.1° |
| N4 | C12 | N5 | 119.7° | 122.3° |
| N4 | C12 | C27 | 117.9° | 118.8° |
| N4 | C11 | N6 | 119.7° | 120.7° |
| N4 | C11 | C9 | 117.9° | 118.5° |
| C10 | N5 | C12 | 120.0° | 120.6° |
| N5 | C10 | C9 | 120.8° | 119.1° |
| N5 | C12 | C27 | 122.4° | 118.8° |
| O5 | C27 | N7 | 124.7° | 120.0° |
| O5 | C27 | C12 | 122.2° | 120.0° |
| C7 | C6 | H6 | 108.2° | 109.4° |
| C7 | C6 | H6A | 108.2° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.5° |
| C6 | C7 | H7B | 109.5° | 109.5° |
| H6 | C6 | H6A | 110.7° | 109.5° |
| C11 | N6 | C13 | 120.3° | 120.0° |
| C11 | N6 | HN6 | 106.0° | 120.0° |
| N6 | C11 | C9 | 122.3° | 120.8° |
| C13 | N6 | HN6 | 106.0° | 120.0° |
| N6 | C13 | C14 | 111.0° | 109.5° |
| N6 | C13 | H13 | 109.0° | 109.5° |
| N6 | C13 | H13A | 109.0° | 109.5° |
| O6 | C30 | N8 | 119.1° | 120.0° |
| O6 | C30 | N9 | 122.3° | 120.0° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.4° |
| C27 | N7 | C28 | 124.5° | 120.0° |
| C27 | N7 | HN7 | 117.7° | 120.0° |
| N7 | C27 | C12 | 112.8° | 120.0° |
| C28 | N7 | HN7 | 117.8° | 120.0° |
| N7 | C28 | C29 | 109.0° | 109.5° |
| N7 | C28 | H28 | 109.7° | 109.5° |
| N7 | C28 | H28A | 109.7° | 109.5° |
| C29 | N8 | C30 | 121.6° | 120.0° |
| C29 | N8 | HN8 | 119.2° | 120.0° |
| N8 | C29 | C28 | 113.5° | 109.5° |
| N8 | C29 | H29 | 108.2° | 109.4° |
| N8 | C29 | H29A | 108.1° | 109.5° |
| C30 | N8 | HN8 | 119.2° | 120.0° |
| N8 | C30 | N9 | 118.6° | 120.0° |
| C10 | C9 | C11 | 118.5° | 118.3° |
| C30 | N9 | C31 | 124.7° | 120.0° |
| C30 | N9 | HN9 | 117.7° | 120.0° |
| C31 | N9 | HN9 | 117.7° | 120.0° |
| N9 | C31 | C32 | 111.5° | 109.5° |
| N9 | C31 | C35 | 107.8° | 109.5° |
| N9 | C31 | H31 | 109.9° | 109.5° |
| C33 | N10 | C40 | 123.3° | 111.1° |
| C33 | N10 | C34 | 114.7° | 111.2° |
| N10 | C33 | C32 | 106.7° | 109.6° |
| N10 | C33 | H33 | 110.4° | 109.5° |
| N10 | C33 | H33A | 110.4° | 109.5° |
| C40 | N10 | C34 | 121.9° | 111.0° |
| N10 | C40 | N11 | 119.8° | 119.8° |
| N10 | C40 | C36 | 122.3° | 119.7° |
| N10 | C34 | C35 | 104.2° | 109.5° |
| N10 | C34 | H34 | 111.3° | 109.4° |
| N10 | C34 | H34A | 111.3° | 109.4° |
| C40 | N11 | C39 | 123.1° | 121.7° |
| N11 | C40 | C36 | 117.9° | 120.6° |
| N11 | C39 | C38 | 120.2° | 120.8° |
| N11 | C39 | H39 | 119.9° | 119.6° |
| C14 | C13 | H13 | 108.9° | 109.4° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | C16 | 108.7° | 109.5° |
| C13 | C14 | C15 | 112.7° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.4° |
| H13 | C13 | H13A | 110.0° | 109.5° |
| C16 | C14 | C15 | 112.0° | 109.5° |
| C16 | C14 | H14 | 109.5° | 109.4° |
| C14 | C16 | C26 | 118.1° | 120.0° |
| C14 | C16 | C22 | 121.2° | 120.0° |
| C15 | C14 | H14 | 105.2° | 109.5° |
| C14 | C15 | C17 | 118.2° | 120.0° |
| C14 | C15 | C21 | 122.7° | 120.0° |
| C17 | C15 | C21 | 119.1° | 120.0° |
| C15 | C17 | C18 | 120.5° | 120.0° |
| C15 | C17 | H17 | 119.8° | 120.0° |
| C15 | C21 | C20 | 120.8° | 120.0° |
| C15 | C21 | H21 | 119.6° | 120.0° |
| C26 | C16 | C22 | 120.7° | 120.0° |
| C16 | C26 | C25 | 120.2° | 120.0° |
| C16 | C26 | H26 | 119.9° | 120.0° |
| C16 | C22 | C23 | 119.1° | 120.0° |
| C16 | C22 | H22 | 120.5° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.4° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.0° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C29 | C28 | H28 | 109.6° | 109.4° |
| C29 | C28 | H28A | 109.6° | 109.4° |
| C28 | C29 | H29 | 108.1° | 109.5° |
| C28 | C29 | H29A | 108.2° | 109.5° |
| H28 | C28 | H28A | 109.3° | 109.5° |
| H29 | C29 | H29A | 110.7° | 109.4° |
| C32 | C31 | C35 | 111.4° | 109.1° |
| C32 | C31 | H31 | 106.2° | 109.6° |
| C31 | C32 | C33 | 112.0° | 109.3° |
| C31 | C32 | H32 | 108.6° | 109.4° |
| C31 | C32 | H32A | 108.6° | 109.5° |
| C35 | C31 | H31 | 110.0° | 109.5° |
| C31 | C35 | C34 | 112.8° | 109.3° |
| C31 | C35 | H35 | 108.3° | 109.5° |
| C31 | C35 | H35A | 108.4° | 109.5° |
| C33 | C32 | H32 | 108.6° | 109.5° |
| C33 | C32 | H32A | 108.6° | 109.6° |
| C32 | C33 | H33 | 110.4° | 109.5° |
| C32 | C33 | H33A | 110.4° | 109.5° |
| H32 | C32 | H32A | 110.3° | 109.5° |
| H33 | C33 | H33A | 108.5° | 109.4° |
| C35 | C34 | H34 | 111.3° | 109.5° |
| C35 | C34 | H34A | 111.3° | 109.5° |
| C34 | C35 | H35 | 108.4° | 109.5° |
| C34 | C35 | H35A | 108.4° | 109.5° |
| H34 | C34 | H34A | 107.6° | 109.5° |
| H35 | C35 | H35A | 110.6° | 109.5° |
| C37 | C36 | C40 | 120.4° | 119.1° |
| C37 | C36 | H36 | 119.8° | 120.5° |
| C36 | C37 | C38 | 119.5° | 118.5° |
| C36 | C37 | H37 | 120.3° | 120.8° |
| C40 | C36 | H36 | 119.8° | 120.4° |
| C38 | C37 | H37 | 120.3° | 120.7° |
| C37 | C38 | C39 | 119.0° | 119.3° |
| C37 | C38 | H38 | 120.5° | 120.4° |
| C39 | C38 | H38 | 120.5° | 120.3° |
| C38 | C39 | H39 | 119.9° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | C4 | 115.5° | 114.7° |
| C2 | C1 | O3 | H1 | 121.4° | 122.7° |
| C2 | C1 | C4 | H1 | 121.2° | 118.7° |
| C2 | C1 | C4 | N1 | 95.4° | 142.8° |
| C1 | C2 | C3 | O1 | 20.9° | 24.0° |
| C2 | C1 | C4 | O1 | 26.5° | 24.0° |
| C1 | C2 | O2 | C3 | 115.5° | 114.7° |
| C1 | C2 | O2 | H2 | 121.1° | 122.6° |
| C1 | C2 | C3 | H2 | 120.8° | 118.7° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 144.2° | 142.8° |
| C1 | C2 | C3 | H3 | 98.5° | 94.8° |
| C2 | C1 | O3 | HO3 | 180.0° | 65.3° |
| C2 | C1 | C4 | H4 | 147.8° | 94.9° |
| O3 | C1 | C4 | H1 | 118.5° | 122.6° |
| O3 | C1 | C4 | N1 | 144.4° | 98.4° |
| O3 | C1 | C4 | O1 | 93.8° | 142.8° |
| O3 | C1 | C2 | O2 | 29.4° | 0.1° |
| O3 | C1 | C2 | C3 | 89.7° | 118.7° |
| O3 | C1 | C2 | H2 | 147.1° | 122.6° |
| O3 | C1 | C4 | H4 | 27.5° | 23.9° |
| C1 | C4 | N1 | O1 | 117.8° | 115.4° |
| C1 | C4 | N1 | H4 | 121.0° | 122.3° |
| C1 | C4 | N1 | C8 | 94.1° | 94.7° |
| C1 | C4 | N1 | C10 | 86.4° | 85.0° |
| C1 | C4 | O1 | C3 | 13.8° | 40.5° |
| C1 | C4 | O1 | H4 | 121.1° | 118.9° |
| C4 | C1 | C2 | O2 | 147.9° | 118.8° |
| C4 | C1 | C2 | C3 | 28.8° | 0.0° |
| C4 | C1 | C2 | H2 | 94.5° | 118.7° |
| C4 | C1 | O3 | HO3 | 64.5° | 180.0° |
| H1 | C1 | C4 | N1 | 25.8° | 24.1° |
| H1 | C1 | C4 | O1 | 147.7° | 94.7° |
| H1 | C1 | C2 | O2 | 89.2° | 122.6° |
| H1 | C1 | C2 | C3 | 151.7° | 118.7° |
| H1 | C1 | C2 | H2 | 28.4° | 0.0° |
| H1 | C1 | O3 | HO3 | 58.6° | 57.4° |
| H1 | C1 | C4 | H4 | 91.0° | 146.5° |
| C4 | N1 | C8 | C10 | 179.5° | 179.8° |
| N1 | C4 | O1 | C3 | 108.2° | 159.3° |
| N1 | C4 | O1 | H4 | 116.9° | 122.3° |
| C4 | N1 | C8 | N3 | 179.4° | 179.7° |
| C4 | N1 | C10 | N5 | 1.3° | 0.0° |
| C4 | N1 | C8 | H8 | 0.6° | 0.2° |
| C4 | N1 | C10 | C9 | 179.6° | 180.0° |
| C8 | N1 | C4 | O1 | 23.7° | 20.7° |
| N1 | C8 | N3 | H8 | 180.0° | 180.0° |
| N1 | C8 | N3 | C9 | 0.2° | 0.3° |
| C8 | N1 | C4 | H4 | 144.9° | 143.0° |
| C8 | N1 | C10 | N5 | 179.1° | 179.8° |
| C8 | N1 | C10 | C9 | 0.0° | 0.3° |
| C10 | N1 | C4 | O1 | 155.8° | 159.6° |
| C10 | N1 | C8 | N3 | 0.1° | 0.0° |
| N1 | C10 | C9 | N3 | 0.2° | 0.5° |
| C10 | N1 | C4 | H4 | 34.6° | 37.3° |
| N1 | C10 | N5 | C9 | 179.0° | 180.0° |
| N1 | C10 | N5 | C12 | 179.9° | 180.0° |
| C10 | N1 | C8 | H8 | 179.9° | 180.0° |
| N1 | C10 | C9 | C11 | 179.1° | 179.9° |
| O1 | C3 | C2 | O2 | 142.5° | 142.7° |
| O1 | C3 | C2 | C5 | 123.3° | 118.8° |
| O1 | C3 | C2 | H3 | 119.4° | 118.8° |
| O1 | C3 | C2 | H2 | 99.9° | 94.7° |
| O1 | C3 | C5 | N2 | 109.9° | 176.4° |
| O1 | C3 | C5 | H3 | 119.2° | 122.3° |
| C3 | O1 | C4 | H4 | 134.9° | 78.4° |
| O1 | C3 | C5 | O4 | 71.3° | 3.5° |
| C4 | O1 | C3 | C2 | 4.5° | 40.5° |
| C4 | O1 | C3 | C5 | 125.6° | 159.3° |
| C4 | O1 | C3 | H3 | 117.2° | 78.3° |
| O2 | C2 | C3 | H2 | 117.6° | 122.6° |
| O2 | C2 | C3 | C5 | 94.2° | 98.5° |
| O2 | C2 | C3 | H3 | 23.1° | 23.9° |
| C2 | C3 | C5 | N2 | 131.0° | 68.2° |
| C3 | C2 | O2 | HO2 | 64.5° | 65.3° |
| C2 | C3 | C5 | H3 | 121.6° | 122.3° |
| C2 | C3 | C5 | O4 | 47.8° | 111.9° |
| H2 | C2 | O2 | HO2 | 59.0° | 57.3° |
| H2 | C2 | C3 | C5 | 23.4° | 24.1° |
| H2 | C2 | C3 | H3 | 140.7° | 146.5° |
| C6 | N2 | C5 | HN2 | 180.0° | 180.0° |
| C6 | N2 | C5 | C3 | 179.3° | 180.0° |
| C6 | N2 | C5 | O4 | 0.6° | 0.1° |
| N2 | C6 | C7 | H6 | 120.0° | 120.0° |
| N2 | C6 | C7 | H6A | 120.0° | 120.0° |
| N2 | C6 | H6 | H6A | 118.5° | 120.0° |
| N2 | C6 | C7 | H7 | 180.0° | 60.0° |
| N2 | C6 | C7 | H7A | 60.0° | 60.0° |
| N2 | C6 | C7 | H7B | 60.0° | 180.0° |
| N2 | C5 | C3 | O4 | 178.8° | 179.9° |
| N2 | C5 | C3 | H3 | 9.4° | 54.1° |
| C5 | N2 | C6 | C7 | 155.4° | 180.0° |
| C5 | N2 | C6 | H6 | 35.4° | 60.0° |
| C5 | N2 | C6 | H6A | 84.6° | 60.1° |
| HN2 | N2 | C5 | C3 | 0.7° | 0.1° |
| HN2 | N2 | C5 | O4 | 179.4° | 180.0° |
| HN2 | N2 | C6 | C7 | 24.6° | 0.0° |
| HN2 | N2 | C6 | H6 | 144.6° | 120.0° |
| HN2 | N2 | C6 | H6A | 95.4° | 120.0° |
| H3 | C3 | C5 | O4 | 169.4° | 125.8° |
| C8 | N3 | C9 | C10 | 0.2° | 0.5° |
| C8 | N3 | C9 | C11 | 178.9° | 180.0° |
| N3 | C9 | C11 | N4 | 179.9° | 180.0° |
| N3 | C9 | C10 | N5 | 179.4° | 179.6° |
| N3 | C9 | C11 | N6 | 4.0° | 0.1° |
| C9 | N3 | C8 | H8 | 179.8° | 179.7° |
| N3 | C9 | C10 | C11 | 179.2° | 179.6° |
| N4 | C12 | N5 | C10 | 0.8° | 0.7° |
| N4 | C12 | N5 | C27 | 177.1° | 179.4° |
| N4 | C12 | C27 | O5 | 169.7° | 179.3° |
| C12 | N4 | C11 | N6 | 177.2° | 178.9° |
| N4 | C12 | C27 | N7 | 16.7° | 0.6° |
| C12 | N4 | C11 | C9 | 1.2° | 1.2° |
| C11 | N4 | C12 | N5 | 0.2° | 1.3° |
| N4 | C11 | N6 | C9 | 175.9° | 179.9° |
| N4 | C11 | N6 | C13 | 13.4° | 0.1° |
| N4 | C11 | N6 | HN6 | 133.4° | 180.0° |
| N4 | C11 | C9 | C10 | 1.1° | 0.5° |
| C11 | N4 | C12 | C27 | 177.0° | 179.4° |
| N5 | C10 | C9 | C11 | 0.1° | 0.0° |
| C10 | N5 | C12 | C27 | 177.9° | 180.0° |
| N5 | C12 | C27 | O5 | 13.2° | 0.0° |
| N5 | C12 | C27 | N7 | 160.5° | 180.0° |
| C12 | N5 | C10 | C9 | 0.9° | 0.0° |
| O5 | C27 | N7 | C12 | 173.5° | 180.0° |
| O5 | C27 | N7 | C28 | 4.8° | 0.0° |
| O5 | C27 | N7 | HN7 | 175.2° | 179.9° |
| C7 | C6 | H6 | H6A | 118.4° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.1° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 60.0° | 180.0° |
| H6 | C6 | C7 | H7A | 180.0° | 59.9° |
| H6 | C6 | C7 | H7B | 60.0° | 60.0° |
| H6A | C6 | C7 | H7 | 60.0° | 59.9° |
| H6A | C6 | C7 | H7A | 60.0° | 180.0° |
| H6A | C6 | C7 | H7B | 180.0° | 60.1° |
| C11 | N6 | C13 | HN6 | 120.0° | 180.0° |
| N6 | C11 | C9 | C10 | 177.0° | 179.6° |
| C11 | N6 | C13 | C14 | 117.0° | 180.0° |
| C11 | N6 | C13 | H13 | 3.0° | 60.0° |
| C11 | N6 | C13 | H13A | 123.0° | 60.0° |
| C13 | N6 | C11 | C9 | 162.4° | 180.0° |
| N6 | C13 | C14 | H13 | 120.0° | 120.0° |
| N6 | C13 | C14 | H13A | 120.0° | 120.0° |
| N6 | C13 | H13 | H13A | 119.4° | 120.1° |
| N6 | C13 | C14 | C16 | 74.2° | 65.0° |
| N6 | C13 | C14 | C15 | 161.0° | 175.0° |
| N6 | C13 | C14 | H14 | 44.9° | 55.0° |
| HN6 | N6 | C11 | C9 | 42.4° | 0.1° |
| HN6 | N6 | C13 | C14 | 123.0° | 0.0° |
| HN6 | N6 | C13 | H13 | 117.0° | 120.0° |
| HN6 | N6 | C13 | H13A | 3.0° | 120.0° |
| O6 | C30 | N8 | C29 | 1.5° | 0.0° |
| O6 | C30 | N8 | N9 | 179.8° | 180.0° |
| O6 | C30 | N8 | HN8 | 178.5° | 180.0° |
| O6 | C30 | N9 | C31 | 1.5° | 0.0° |
| O6 | C30 | N9 | HN9 | 178.6° | 180.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| C27 | N7 | C28 | HN7 | 180.0° | 179.9° |
| C27 | N7 | C28 | C29 | 100.4° | 180.0° |
| C27 | N7 | C28 | H28 | 139.6° | 60.0° |
| C27 | N7 | C28 | H28A | 19.6° | 60.0° |
| N7 | C28 | C29 | N8 | 69.8° | 180.0° |
| C28 | N7 | C27 | C12 | 168.7° | 180.0° |
| N7 | C28 | C29 | H28 | 120.0° | 120.0° |
| N7 | C28 | C29 | H28A | 120.0° | 120.0° |
| N7 | C28 | H28 | H28A | 120.2° | 120.1° |
| N7 | C28 | C29 | H29 | 50.2° | 60.0° |
| N7 | C28 | C29 | H29A | 170.2° | 59.9° |
| HN7 | N7 | C27 | C12 | 11.4° | 0.0° |
| HN7 | N7 | C28 | C29 | 79.5° | 0.0° |
| HN7 | N7 | C28 | H28 | 40.4° | 120.0° |
| HN7 | N7 | C28 | H28A | 160.5° | 119.9° |
| C29 | N8 | C30 | HN8 | 180.0° | 179.9° |
| C29 | N8 | C30 | N9 | 178.7° | 180.0° |
| N8 | C29 | C28 | H29 | 120.0° | 120.0° |
| N8 | C29 | C28 | H29A | 120.0° | 120.1° |
| N8 | C29 | C28 | H28 | 50.2° | 60.0° |
| N8 | C29 | C28 | H28A | 170.2° | 60.0° |
| N8 | C29 | H29 | H29A | 118.4° | 120.0° |
| N8 | C30 | N9 | C31 | 178.8° | 180.0° |
| N8 | C30 | N9 | HN9 | 1.2° | 0.0° |
| C30 | N8 | C29 | C28 | 83.7° | 180.0° |
| C30 | N8 | C29 | H29 | 156.3° | 60.0° |
| C30 | N8 | C29 | H29A | 36.3° | 59.9° |
| HN8 | N8 | C30 | N9 | 1.3° | 0.0° |
| HN8 | N8 | C29 | C28 | 96.3° | 0.1° |
| HN8 | N8 | C29 | H29 | 23.7° | 120.1° |
| HN8 | N8 | C29 | H29A | 143.7° | 120.0° |
| C30 | N9 | C31 | HN9 | 180.0° | 180.0° |
| C30 | N9 | C31 | C32 | 86.6° | 85.3° |
| C30 | N9 | C31 | C35 | 150.8° | 155.0° |
| C30 | N9 | C31 | H31 | 30.9° | 34.9° |
| N9 | C31 | C32 | C35 | 120.5° | 119.9° |
| N9 | C31 | C32 | H31 | 119.7° | 120.2° |
| N9 | C31 | C35 | H31 | 119.9° | 120.1° |
| N9 | C31 | C32 | C33 | 168.9° | 62.2° |
| N9 | C31 | C32 | H32 | 48.9° | 57.7° |
| N9 | C31 | C32 | H32A | 71.2° | 177.8° |
| N9 | C31 | C35 | C34 | 173.5° | 62.2° |
| N9 | C31 | C35 | H35 | 66.5° | 177.8° |
| N9 | C31 | C35 | H35A | 53.5° | 57.7° |
| HN9 | N9 | C31 | C32 | 93.4° | 94.6° |
| HN9 | N9 | C31 | C35 | 29.2° | 25.0° |
| HN9 | N9 | C31 | H31 | 149.0° | 145.1° |
| C33 | N10 | C40 | C34 | 177.3° | 124.2° |
| C33 | N10 | C40 | N11 | 170.2° | 124.2° |
| N10 | C33 | C32 | C31 | 53.7° | 59.2° |
| N10 | C33 | C32 | H33 | 120.0° | 120.0° |
| N10 | C33 | C32 | H33A | 120.0° | 120.1° |
| N10 | C33 | C32 | H32 | 66.3° | 179.1° |
| N10 | C33 | C32 | H32A | 173.7° | 60.7° |
| N10 | C33 | H33 | H33A | 121.1° | 120.0° |
| C33 | N10 | C34 | C35 | 67.5° | 61.7° |
| C33 | N10 | C34 | H34 | 172.5° | 58.3° |
| C33 | N10 | C34 | H34A | 52.6° | 178.3° |
| C33 | N10 | C40 | C36 | 8.6° | 55.8° |
| N10 | C40 | N11 | C36 | 178.9° | 179.9° |
| N10 | C40 | N11 | C39 | 179.1° | 179.9° |
| C40 | N10 | C33 | C32 | 110.7° | 174.1° |
| C40 | N10 | C33 | H33 | 129.3° | 54.1° |
| C40 | N10 | C33 | H33A | 9.3° | 65.8° |
| C40 | N10 | C34 | C35 | 110.0° | 174.1° |
| C40 | N10 | C34 | H34 | 10.0° | 65.9° |
| C40 | N10 | C34 | H34A | 129.9° | 54.1° |
| N10 | C40 | C36 | C37 | 178.7° | 180.0° |
| N10 | C40 | C36 | H36 | 1.3° | 0.1° |
| C34 | N10 | C40 | N11 | 7.1° | 0.1° |
| N10 | C34 | C35 | C31 | 56.8° | 59.2° |
| C34 | N10 | C33 | C32 | 66.8° | 61.8° |
| C34 | N10 | C33 | H33 | 53.2° | 178.2° |
| C34 | N10 | C33 | H33A | 173.2° | 58.3° |
| N10 | C34 | C35 | H34 | 120.0° | 119.9° |
| N10 | C34 | C35 | H34A | 120.0° | 120.0° |
| N10 | C34 | H34 | H34A | 122.1° | 120.0° |
| N10 | C34 | C35 | H35 | 176.8° | 60.8° |
| N10 | C34 | C35 | H35A | 63.2° | 179.1° |
| C34 | N10 | C40 | C36 | 174.1° | 180.0° |
| N11 | C40 | C36 | C37 | 0.1° | 0.0° |
| N11 | C40 | C36 | H36 | 179.9° | 180.0° |
| C40 | N11 | C39 | C38 | 0.6° | 0.1° |
| C40 | N11 | C39 | H39 | 179.4° | 180.0° |
| C39 | N11 | C40 | C36 | 0.3° | 0.0° |
| N11 | C39 | C38 | C37 | 0.6° | 0.1° |
| N11 | C39 | C38 | H39 | 180.0° | 179.9° |
| N11 | C39 | C38 | H38 | 179.4° | 180.0° |
| C14 | C13 | H13 | H13A | 119.3° | 119.9° |
| C13 | C14 | C16 | C15 | 125.2° | 120.0° |
| C13 | C14 | C16 | H14 | 118.6° | 119.9° |
| C13 | C14 | C15 | H14 | 118.3° | 120.0° |
| C13 | C14 | C15 | C17 | 149.8° | 52.1° |
| C13 | C14 | C15 | C21 | 29.1° | 128.2° |
| C13 | C14 | C16 | C26 | 97.0° | 52.4° |
| C13 | C14 | C16 | C22 | 81.9° | 127.9° |
| H13 | C13 | C14 | C16 | 45.8° | 175.0° |
| H13 | C13 | C14 | C15 | 79.0° | 55.0° |
| H13 | C13 | C14 | H14 | 164.9° | 65.0° |
| H13A | C13 | C14 | C16 | 165.7° | 55.1° |
| H13A | C13 | C14 | C15 | 41.0° | 65.0° |
| H13A | C13 | C14 | H14 | 75.1° | 175.0° |
| C16 | C14 | C15 | H14 | 118.8° | 120.0° |
| C16 | C14 | C15 | C17 | 87.3° | 68.0° |
| C16 | C14 | C15 | C21 | 93.8° | 111.8° |
| C14 | C16 | C26 | C22 | 178.9° | 179.7° |
| C14 | C16 | C22 | C23 | 178.9° | 180.0° |
| C14 | C16 | C22 | H22 | 1.0° | 0.1° |
| C14 | C16 | C26 | C25 | 179.5° | 179.7° |
| C14 | C16 | C26 | H26 | 0.6° | 0.2° |
| C14 | C15 | C17 | C21 | 178.9° | 179.7° |
| C15 | C14 | C16 | C26 | 137.9° | 67.7° |
| C15 | C14 | C16 | C22 | 43.3° | 112.0° |
| C14 | C15 | C17 | C18 | 179.5° | 180.0° |
| C14 | C15 | C17 | H17 | 0.5° | 0.0° |
| C14 | C15 | C21 | C20 | 179.1° | 179.8° |
| C14 | C15 | C21 | H21 | 0.9° | 0.0° |
| H14 | C14 | C15 | C17 | 31.6° | 172.0° |
| H14 | C14 | C15 | C21 | 147.3° | 8.2° |
| H14 | C14 | C16 | C26 | 21.6° | 172.3° |
| H14 | C14 | C16 | C22 | 159.5° | 8.0° |
| C15 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C17 | C18 | C19 | 0.4° | 0.0° |
| C15 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C15 | C21 | C20 | 0.2° | 0.5° |
| C17 | C15 | C21 | H21 | 179.8° | 179.7° |
| C21 | C15 | C17 | C18 | 0.6° | 0.2° |
| C21 | C15 | C17 | H17 | 179.5° | 179.7° |
| C15 | C21 | C20 | C19 | 0.3° | 0.5° |
| C15 | C21 | C20 | H21 | 180.0° | 179.8° |
| C15 | C21 | C20 | H20 | 179.7° | 179.7° |
| C26 | C16 | C22 | C23 | 0.1° | 0.3° |
| C26 | C16 | C22 | H22 | 179.9° | 179.8° |
| C16 | C26 | C25 | C24 | 0.7° | 0.6° |
| C16 | C26 | C25 | H26 | 180.0° | 179.5° |
| C16 | C26 | C25 | H25 | 179.3° | 179.7° |
| C16 | C22 | C23 | H22 | 180.0° | 179.9° |
| C16 | C22 | C23 | C24 | 0.3° | 0.0° |
| C16 | C22 | C23 | H23 | 179.7° | 180.0° |
| C22 | C16 | C26 | C25 | 0.6° | 0.6° |
| C22 | C16 | C26 | H26 | 179.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | H19 | 179.8° | 179.9° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.2° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 179.7° | 179.8° |
| H19 | C19 | C20 | C21 | 179.5° | 179.8° |
| H19 | C19 | C20 | H20 | 0.5° | 0.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 179.9° |
| H22 | C22 | C23 | H23 | 0.3° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | C25 | 179.7° | 180.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| H24 | C24 | C25 | C26 | 179.8° | 179.7° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.7° | 0.3° |
| C29 | C28 | H28 | H28A | 120.2° | 119.9° |
| C28 | C29 | H29 | H29A | 118.4° | 120.0° |
| H28 | C28 | C29 | H29 | 170.2° | 60.0° |
| H28 | C28 | C29 | H29A | 69.8° | 179.9° |
| H28A | C28 | C29 | H29 | 69.8° | 180.0° |
| H28A | C28 | C29 | H29A | 50.2° | 60.1° |
| C32 | C31 | C35 | H31 | 117.5° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 119.9° |
| C31 | C32 | C33 | H32A | 120.0° | 119.9° |
| C31 | C32 | H32 | H32A | 119.0° | 120.0° |
| C31 | C32 | C33 | H33 | 66.3° | 179.2° |
| C31 | C32 | C33 | H33A | 173.7° | 60.8° |
| C32 | C31 | C35 | C34 | 50.9° | 57.7° |
| C32 | C31 | C35 | H35 | 170.9° | 62.3° |
| C32 | C31 | C35 | H35A | 69.1° | 177.6° |
| C35 | C31 | C32 | C33 | 48.4° | 57.6° |
| C35 | C31 | C32 | H32 | 71.6° | 177.6° |
| C35 | C31 | C32 | H32A | 168.3° | 62.3° |
| C31 | C35 | C34 | H35 | 120.0° | 120.0° |
| C31 | C35 | C34 | H35A | 120.0° | 120.0° |
| C31 | C35 | C34 | H34 | 176.8° | 60.8° |
| C31 | C35 | C34 | H34A | 63.2° | 179.1° |
| C31 | C35 | H35 | H35A | 118.6° | 120.1° |
| H31 | C31 | C32 | C33 | 71.4° | 177.6° |
| H31 | C31 | C32 | H32 | 168.6° | 62.5° |
| H31 | C31 | C32 | H32A | 48.6° | 57.6° |
| H31 | C31 | C35 | C34 | 66.6° | 177.6° |
| H31 | C31 | C35 | H35 | 53.4° | 57.7° |
| H31 | C31 | C35 | H35A | 173.4° | 62.4° |
| C33 | C32 | H32 | H32A | 119.0° | 120.2° |
| C32 | C33 | H33 | H33A | 121.1° | 120.0° |
| H32 | C32 | C33 | H33 | 173.7° | 60.9° |
| H32 | C32 | C33 | H33A | 53.7° | 59.0° |
| H32A | C32 | C33 | H33 | 53.6° | 59.3° |
| H32A | C32 | C33 | H33A | 66.4° | 179.2° |
| C35 | C34 | H34 | H34A | 122.2° | 120.1° |
| C34 | C35 | H35 | H35A | 118.7° | 120.0° |
| H34 | C34 | C35 | H35 | 63.2° | 179.3° |
| H34 | C34 | C35 | H35A | 56.8° | 59.2° |
| H34A | C34 | C35 | H35 | 56.8° | 59.2° |
| H34A | C34 | C35 | H35A | 176.8° | 60.9° |
| C37 | C36 | C40 | H36 | 180.0° | 179.9° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C36 | C37 | C38 | H38 | 179.8° | 179.9° |
| C40 | C36 | C37 | C38 | 0.1° | 0.0° |
| C40 | C36 | C37 | H37 | 179.8° | 180.0° |
| H36 | C36 | C37 | C38 | 179.9° | 180.0° |
| H36 | C36 | C37 | H37 | 0.2° | 0.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | H39 | 179.4° | 180.0° |
| H37 | C37 | C38 | C39 | 179.8° | 180.0° |
| H37 | C37 | C38 | H38 | 0.2° | 0.1° |
| H38 | C38 | C39 | H39 | 0.6° | 0.1° |
