CPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | C12 | sing | 1.53Å | 1.49Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C11 | sing | 1.53Å | 1.75Å | |
| C2 | C15 | sing | 1.53Å | 1.63Å | |
| C2 | C19 | sing | 1.53Å | 1.68Å | |
| C3 | C4 | sing | 1.54Å | 1.45Å | |
| C3 | C19 | sing | 1.52Å | 1.64Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.51Å | 1.61Å | |
| C4 | O4 | sing | 1.43Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.55Å | 1.63Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | sing | 1.53Å | 1.75Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C18 | sing | 1.52Å | 1.57Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.55Å | 1.67Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C20 | sing | 1.53Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | O2 | sing | 1.43Å | 1.46Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.63Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.54Å | 1.57Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.70Å | |
| C20 | C22 | sing | 1.53Å | 1.65Å | |
| C20 | H20 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | C57 | sing | 1.51Å | 1.57Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C57 | N59 | sing | 1.35Å | 1.35Å | |
| C57 | O58 | doub | 1.21Å | 1.17Å | |
| N59 | C74 | sing | 1.46Å | 1.57Å | |
| N59 | C68 | sing | 1.47Å | 1.44Å | |
| C74 | C75 | sing | 1.53Å | 1.67Å | |
| C74 | H741 | sing | 1.09Å | 1.11Å | |
| C74 | H742 | sing | 1.09Å | 1.12Å | |
| C75 | C76 | sing | 1.53Å | 1.59Å | |
| C75 | H751 | sing | 1.09Å | 1.12Å | |
| C75 | H752 | sing | 1.09Å | 1.11Å | |
| C76 | N77 | sing | 1.46Å | 1.49Å | |
| C76 | H761 | sing | 1.09Å | 1.12Å | |
| C76 | H762 | sing | 1.09Å | 1.12Å | |
| N77 | C78 | sing | 1.35Å | 1.42Å | |
| N77 | H771 | sing | 0.97Å | 1.02Å | |
| C78 | C80 | sing | 1.51Å | 1.53Å | |
| C78 | O79 | doub | 1.21Å | 1.25Å | |
| C80 | O86 | sing | 1.43Å | 1.48Å | |
| C80 | C81 | sing | 1.53Å | 1.65Å | |
| C80 | H801 | sing | 1.09Å | 1.11Å | |
| O86 | H861 | sing | 0.97Å | 0.95Å | |
| C81 | O87 | sing | 1.43Å | 1.50Å | |
| C81 | C82 | sing | 1.53Å | 1.62Å | |
| C81 | H811 | sing | 1.09Å | 1.11Å | |
| O87 | H871 | sing | 0.97Å | 0.95Å | |
| C82 | O88 | sing | 1.43Å | 1.49Å | |
| C82 | C83 | sing | 1.53Å | 1.60Å | |
| C82 | H821 | sing | 1.09Å | 1.11Å | |
| O88 | H881 | sing | 0.97Å | 0.95Å | |
| C83 | O89 | sing | 1.43Å | 1.49Å | |
| C83 | C84 | sing | 1.53Å | 1.61Å | |
| C83 | H831 | sing | 1.09Å | 1.12Å | |
| O89 | H891 | sing | 0.97Å | 0.95Å | |
| C84 | O85 | sing | 1.43Å | 1.48Å | |
| C84 | H841 | sing | 1.09Å | 1.12Å | |
| C84 | H842 | sing | 1.09Å | 1.11Å | |
| O85 | H851 | sing | 0.97Å | 0.95Å | |
| C68 | C69 | sing | 1.53Å | 1.59Å | |
| C68 | H681 | sing | 1.09Å | 1.11Å | |
| C68 | H682 | sing | 1.09Å | 1.11Å | |
| C69 | C70 | sing | 1.53Å | 1.51Å | |
| C69 | H691 | sing | 1.09Å | 1.11Å | |
| C69 | H692 | sing | 1.09Å | 1.12Å | |
| C70 | N71 | sing | 1.47Å | 1.47Å | |
| C70 | H701 | sing | 1.09Å | 1.11Å | |
| C70 | H702 | sing | 1.09Å | 1.12Å | |
| N71 | C72 | sing | 1.35Å | 1.31Å | |
| N71 | H711 | sing | 0.97Å | 1.02Å | |
| C72 | C90 | sing | 1.51Å | 1.55Å | |
| C72 | O73 | doub | 1.21Å | 1.26Å | |
| C90 | O96 | sing | 1.43Å | 1.44Å | |
| C90 | C91 | sing | 1.53Å | 1.63Å | |
| C90 | H901 | sing | 1.09Å | 1.11Å | |
| O96 | H961 | sing | 0.97Å | 0.95Å | |
| C91 | O97 | sing | 1.43Å | 1.49Å | |
| C91 | C92 | sing | 1.53Å | 1.65Å | |
| C91 | H911 | sing | 1.09Å | 1.11Å | |
| O97 | H971 | sing | 0.97Å | 0.95Å | |
| C92 | O98 | sing | 1.43Å | 1.47Å | |
| C92 | C93 | sing | 1.53Å | 1.61Å | |
| C92 | H921 | sing | 1.09Å | 1.11Å | |
| O98 | H981 | sing | 0.97Å | 0.95Å | |
| C93 | O99 | sing | 1.43Å | 1.47Å | |
| C93 | C94 | sing | 1.53Å | 1.59Å | |
| C93 | H931 | sing | 1.09Å | 1.11Å | |
| O99 | H991 | sing | 0.97Å | 0.95Å | |
| C94 | O95 | sing | 1.43Å | 1.48Å | |
| C94 | H941 | sing | 1.09Å | 1.11Å | |
| C94 | H942 | sing | 1.09Å | 1.12Å | |
| O95 | H951 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 111.1° | 109.5° |
| C2 | C1 | H11 | 111.6° | 109.5° |
| C2 | C1 | H12 | 111.6° | 109.4° |
| C1 | C2 | C11 | 107.9° | 109.5° |
| C1 | C2 | C15 | 109.4° | 109.4° |
| C1 | C2 | C19 | 111.8° | 109.4° |
| C12 | C1 | H11 | 111.6° | 109.5° |
| C12 | C1 | H12 | 111.6° | 109.5° |
| C1 | C12 | C13 | 111.7° | 109.5° |
| C1 | C12 | H121 | 111.4° | 109.5° |
| C1 | C12 | H122 | 111.4° | 109.5° |
| H11 | C1 | H12 | 98.8° | 109.5° |
| C11 | C2 | C15 | 113.0° | 109.6° |
| C11 | C2 | C19 | 105.8° | 108.8° |
| C2 | C11 | H111 | 107.9° | 109.5° |
| C2 | C11 | H112 | 112.8° | 109.5° |
| C2 | C11 | H113 | 112.8° | 109.5° |
| C15 | C2 | C19 | 109.0° | 110.1° |
| C2 | C15 | C14 | 109.8° | 109.4° |
| C2 | C15 | C16 | 110.1° | 109.5° |
| C2 | C15 | H151 | 109.8° | 109.4° |
| C2 | C19 | C3 | 111.6° | 110.0° |
| C2 | C19 | C18 | 109.4° | 109.1° |
| C2 | C19 | H19 | 108.5° | 108.9° |
| C4 | C3 | C19 | 111.6° | 111.4° |
| C4 | C3 | H31 | 111.5° | 109.1° |
| C4 | C3 | H32 | 111.5° | 109.1° |
| C3 | C4 | C5 | 113.3° | 108.8° |
| C3 | C4 | O4 | 105.3° | 109.9° |
| C3 | C4 | H4 | 109.6° | 109.9° |
| C19 | C3 | H31 | 111.4° | 109.1° |
| C19 | C3 | H32 | 111.4° | 109.1° |
| C3 | C19 | C18 | 111.1° | 111.8° |
| C3 | C19 | H19 | 106.9° | 108.9° |
| H31 | C3 | H32 | 98.9° | 109.0° |
| C5 | C4 | O4 | 109.0° | 107.5° |
| C5 | C4 | H4 | 105.9° | 110.8° |
| C4 | C5 | C6 | 109.0° | 108.5° |
| C4 | C5 | C9 | 123.0° | 118.2° |
| C4 | C5 | C10 | 103.7° | 109.8° |
| O4 | C4 | H4 | 113.8° | 109.9° |
| C4 | O4 | HO4 | 105.3° | 106.8° |
| C6 | C5 | C9 | 95.7° | 103.2° |
| C6 | C5 | C10 | 112.2° | 106.5° |
| C5 | C6 | C7 | 106.8° | 101.7° |
| C5 | C6 | C18 | 111.7° | 107.7° |
| C5 | C6 | H6 | 113.1° | 110.4° |
| C9 | C5 | C10 | 113.1° | 109.8° |
| C5 | C9 | C8 | 102.8° | 105.4° |
| C5 | C9 | C20 | 117.3° | 110.3° |
| C5 | C9 | H9 | 108.3° | 110.3° |
| C5 | C10 | H101 | 103.7° | 109.5° |
| C5 | C10 | H102 | 114.4° | 109.5° |
| C5 | C10 | H103 | 114.4° | 109.5° |
| C7 | C6 | C18 | 117.5° | 115.9° |
| C7 | C6 | H6 | 106.6° | 110.4° |
| C6 | C7 | C8 | 103.9° | 102.9° |
| C6 | C7 | H71 | 114.3° | 110.7° |
| C6 | C7 | H72 | 114.3° | 110.7° |
| C18 | C6 | H6 | 101.1° | 110.3° |
| C6 | C18 | C17 | 113.1° | 110.4° |
| C6 | C18 | C19 | 110.1° | 107.3° |
| C6 | C18 | H18 | 106.9° | 109.7° |
| C8 | C7 | H71 | 114.4° | 110.8° |
| C8 | C7 | H72 | 114.4° | 110.7° |
| C7 | C8 | C9 | 106.0° | 106.4° |
| C7 | C8 | H81 | 113.5° | 110.1° |
| C7 | C8 | H82 | 113.5° | 110.0° |
| H71 | C7 | H72 | 96.1° | 110.8° |
| C9 | C8 | H81 | 113.5° | 110.1° |
| C9 | C8 | H82 | 113.5° | 110.1° |
| C8 | C9 | C20 | 107.6° | 110.3° |
| C8 | C9 | H9 | 117.9° | 110.3° |
| H81 | C8 | H82 | 97.0° | 110.1° |
| C20 | C9 | H9 | 103.6° | 110.3° |
| C9 | C20 | C21 | 112.6° | 109.5° |
| C9 | C20 | C22 | 107.5° | 109.5° |
| C9 | C20 | H20 | 108.3° | 109.4° |
| H101 | C10 | H102 | 114.4° | 109.4° |
| H101 | C10 | H103 | 114.3° | 109.5° |
| H102 | C10 | H103 | 96.1° | 109.4° |
| H111 | C11 | H112 | 112.8° | 109.4° |
| H111 | C11 | H113 | 112.7° | 109.4° |
| H112 | C11 | H113 | 97.7° | 109.5° |
| C13 | C12 | H121 | 111.4° | 109.4° |
| C13 | C12 | H122 | 111.4° | 109.5° |
| C12 | C13 | C14 | 110.5° | 109.4° |
| C12 | C13 | O2 | 111.7° | 109.4° |
| C12 | C13 | H13 | 107.2° | 109.5° |
| H121 | C12 | H122 | 99.0° | 109.5° |
| C14 | C13 | O2 | 109.1° | 109.5° |
| C14 | C13 | H13 | 109.8° | 109.5° |
| C13 | C14 | C15 | 111.3° | 109.6° |
| C13 | C14 | H141 | 111.5° | 109.5° |
| C13 | C14 | H142 | 111.5° | 109.4° |
| O2 | C13 | H13 | 108.6° | 109.5° |
| C13 | O2 | HO2 | 111.6° | 106.8° |
| C15 | C14 | H141 | 111.5° | 109.5° |
| C15 | C14 | H142 | 111.5° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C14 | C15 | H151 | 107.5° | 109.5° |
| H141 | C14 | H142 | 98.9° | 109.4° |
| C16 | C15 | H151 | 107.2° | 109.5° |
| C15 | C16 | C17 | 112.5° | 109.6° |
| C15 | C16 | H161 | 111.1° | 109.4° |
| C15 | C16 | H162 | 111.1° | 109.5° |
| C17 | C16 | H161 | 111.1° | 109.5° |
| C17 | C16 | H162 | 111.1° | 109.4° |
| C16 | C17 | C18 | 113.5° | 109.4° |
| C16 | C17 | H171 | 110.7° | 109.4° |
| C16 | C17 | H172 | 110.7° | 109.5° |
| H161 | C16 | H162 | 99.2° | 109.4° |
| C18 | C17 | H171 | 110.8° | 109.5° |
| C18 | C17 | H172 | 110.8° | 109.5° |
| C17 | C18 | C19 | 110.3° | 109.9° |
| C17 | C18 | H18 | 106.6° | 109.7° |
| H171 | C17 | H172 | 99.6° | 109.4° |
| C19 | C18 | H18 | 109.8° | 109.8° |
| C18 | C19 | H19 | 109.2° | 108.1° |
| C21 | C20 | C22 | 108.3° | 109.5° |
| C21 | C20 | H20 | 107.6° | 109.5° |
| C20 | C21 | H211 | 112.6° | 109.5° |
| C20 | C21 | H212 | 111.0° | 109.5° |
| C20 | C21 | H213 | 111.0° | 109.5° |
| C22 | C20 | H20 | 112.7° | 109.5° |
| C20 | C22 | C23 | 120.1° | 109.5° |
| C20 | C22 | H221 | 108.4° | 109.5° |
| C20 | C22 | H222 | 108.4° | 109.5° |
| H211 | C21 | H212 | 111.1° | 109.4° |
| H211 | C21 | H213 | 111.1° | 109.5° |
| H212 | C21 | H213 | 99.2° | 109.5° |
| C23 | C22 | H221 | 108.4° | 109.4° |
| C23 | C22 | H222 | 108.4° | 109.5° |
| C22 | C23 | C57 | 125.4° | 109.4° |
| C22 | C23 | H231 | 106.6° | 109.5° |
| C22 | C23 | H232 | 106.6° | 109.5° |
| H221 | C22 | H222 | 101.6° | 109.4° |
| C57 | C23 | H231 | 106.6° | 109.4° |
| C57 | C23 | H232 | 106.6° | 109.5° |
| C23 | C57 | N59 | 129.4° | 120.0° |
| C23 | C57 | O58 | 113.3° | 120.0° |
| H231 | C23 | H232 | 103.0° | 109.5° |
| N59 | C57 | O58 | 117.3° | 120.0° |
| C57 | N59 | C74 | 114.9° | 120.0° |
| C57 | N59 | C68 | 130.8° | 120.0° |
| C74 | N59 | C68 | 114.3° | 120.0° |
| N59 | C74 | C75 | 119.2° | 109.5° |
| N59 | C74 | H741 | 108.7° | 109.5° |
| N59 | C74 | H742 | 108.7° | 109.5° |
| N59 | C68 | C69 | 114.2° | 109.5° |
| N59 | C68 | H681 | 110.5° | 109.5° |
| N59 | C68 | H682 | 110.5° | 109.5° |
| C75 | C74 | H741 | 108.8° | 109.4° |
| C75 | C74 | H742 | 108.7° | 109.5° |
| C74 | C75 | C76 | 107.9° | 109.5° |
| C74 | C75 | H751 | 112.8° | 109.4° |
| C74 | C75 | H752 | 112.8° | 109.4° |
| H741 | C74 | H742 | 101.3° | 109.5° |
| C76 | C75 | H751 | 112.8° | 109.4° |
| C76 | C75 | H752 | 112.8° | 109.5° |
| C75 | C76 | N77 | 103.0° | 109.5° |
| C75 | C76 | H761 | 114.6° | 109.4° |
| C75 | C76 | H762 | 114.7° | 109.5° |
| H751 | C75 | H752 | 97.7° | 109.5° |
| N77 | C76 | H761 | 114.7° | 109.5° |
| N77 | C76 | H762 | 114.7° | 109.5° |
| C76 | N77 | C78 | 125.7° | 120.0° |
| C76 | N77 | H771 | 120.0° | 120.1° |
| H761 | C76 | H762 | 95.8° | 109.5° |
| C78 | N77 | H771 | 114.4° | 120.0° |
| N77 | C78 | C80 | 115.5° | 120.0° |
| N77 | C78 | O79 | 124.2° | 120.0° |
| C80 | C78 | O79 | 120.3° | 120.0° |
| C78 | C80 | O86 | 109.7° | 109.5° |
| C78 | C80 | C81 | 107.2° | 109.5° |
| C78 | C80 | H801 | 113.0° | 109.5° |
| O86 | C80 | C81 | 115.1° | 109.5° |
| O86 | C80 | H801 | 104.7° | 109.5° |
| C80 | O86 | H861 | 109.7° | 106.8° |
| C81 | C80 | H801 | 107.3° | 109.5° |
| C80 | C81 | O87 | 115.6° | 109.5° |
| C80 | C81 | C82 | 110.1° | 109.5° |
| C80 | C81 | H811 | 104.6° | 109.5° |
| O87 | C81 | C82 | 109.0° | 109.4° |
| O87 | C81 | H811 | 105.7° | 109.5° |
| C81 | O87 | H871 | 115.6° | 106.8° |
| C82 | C81 | H811 | 111.8° | 109.5° |
| C81 | C82 | O88 | 107.3° | 109.4° |
| C81 | C82 | C83 | 111.8° | 109.5° |
| C81 | C82 | H821 | 109.4° | 109.4° |
| O88 | C82 | C83 | 109.6° | 109.5° |
| O88 | C82 | H821 | 111.7° | 109.5° |
| C82 | O88 | H881 | 107.3° | 106.8° |
| C83 | C82 | H821 | 107.1° | 109.5° |
| C82 | C83 | O89 | 108.3° | 109.5° |
| C82 | C83 | C84 | 113.1° | 109.5° |
| C82 | C83 | H831 | 107.1° | 109.5° |
| O89 | C83 | C84 | 107.3° | 109.5° |
| O89 | C83 | H831 | 112.9° | 109.5° |
| C83 | O89 | H891 | 108.3° | 106.8° |
| C84 | C83 | H831 | 108.2° | 109.4° |
| C83 | C84 | O85 | 113.8° | 109.5° |
| C83 | C84 | H841 | 110.6° | 109.5° |
| C83 | C84 | H842 | 110.6° | 109.4° |
| O85 | C84 | H841 | 110.6° | 109.5° |
| O85 | C84 | H842 | 110.6° | 109.5° |
| C84 | O85 | H851 | 113.9° | 106.8° |
| H841 | C84 | H842 | 99.7° | 109.5° |
| C69 | C68 | H681 | 110.5° | 109.5° |
| C69 | C68 | H682 | 110.5° | 109.4° |
| C68 | C69 | C70 | 113.9° | 109.4° |
| C68 | C69 | H691 | 110.6° | 109.4° |
| C68 | C69 | H692 | 110.6° | 109.4° |
| H681 | C68 | H682 | 99.8° | 109.5° |
| C70 | C69 | H691 | 110.6° | 109.5° |
| C70 | C69 | H692 | 110.6° | 109.5° |
| C69 | C70 | N71 | 109.9° | 109.5° |
| C69 | C70 | H701 | 112.0° | 109.5° |
| C69 | C70 | H702 | 112.0° | 109.5° |
| H691 | C69 | H692 | 99.6° | 109.6° |
| N71 | C70 | H701 | 112.0° | 109.5° |
| N71 | C70 | H702 | 112.0° | 109.4° |
| C70 | N71 | C72 | 125.9° | 120.0° |
| C70 | N71 | H711 | 123.4° | 119.9° |
| H701 | C70 | H702 | 98.4° | 109.5° |
| C72 | N71 | H711 | 110.7° | 120.0° |
| N71 | C72 | C90 | 115.1° | 120.0° |
| N71 | C72 | O73 | 122.6° | 120.0° |
| C90 | C72 | O73 | 122.3° | 120.0° |
| C72 | C90 | O96 | 112.1° | 109.5° |
| C72 | C90 | C91 | 107.6° | 109.5° |
| C72 | C90 | H901 | 111.2° | 109.5° |
| O96 | C90 | C91 | 115.3° | 109.5° |
| O96 | C90 | H901 | 102.8° | 109.4° |
| C90 | O96 | H961 | 112.1° | 106.8° |
| C91 | C90 | H901 | 107.7° | 109.4° |
| C90 | C91 | O97 | 111.3° | 109.4° |
| C90 | C91 | C92 | 114.2° | 109.5° |
| C90 | C91 | H911 | 104.0° | 109.4° |
| O97 | C91 | C92 | 106.8° | 109.5° |
| O97 | C91 | H911 | 111.8° | 109.5° |
| C91 | O97 | H971 | 111.3° | 106.8° |
| C92 | C91 | H911 | 108.8° | 109.5° |
| C91 | C92 | O98 | 105.4° | 109.5° |
| C91 | C92 | C93 | 108.5° | 109.5° |
| C91 | C92 | H921 | 113.5° | 109.5° |
| O98 | C92 | C93 | 111.7° | 109.4° |
| O98 | C92 | H921 | 110.4° | 109.5° |
| C92 | O98 | H981 | 105.4° | 106.9° |
| C93 | C92 | H921 | 107.4° | 109.4° |
| C92 | C93 | O99 | 105.7° | 109.5° |
| C92 | C93 | C94 | 118.1° | 109.5° |
| C92 | C93 | H931 | 104.6° | 109.4° |
| O99 | C93 | C94 | 103.4° | 109.5° |
| O99 | C93 | H931 | 119.0° | 109.5° |
| C93 | O99 | H991 | 105.7° | 106.8° |
| C94 | C93 | H931 | 106.9° | 109.5° |
| C93 | C94 | O95 | 107.9° | 109.5° |
| C93 | C94 | H941 | 112.8° | 109.5° |
| C93 | C94 | H942 | 112.8° | 109.5° |
| O95 | C94 | H941 | 112.8° | 109.5° |
| O95 | C94 | H942 | 112.8° | 109.5° |
| C94 | O95 | H951 | 107.9° | 106.8° |
| H941 | C94 | H942 | 97.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | H11 | 125.3° | 120.1° |
| C2 | C1 | C12 | H12 | 125.3° | 119.9° |
| C2 | C1 | H11 | H12 | 117.5° | 119.9° |
| C1 | C2 | C11 | C15 | 121.1° | 120.0° |
| C1 | C2 | C11 | C19 | 119.7° | 119.5° |
| C1 | C2 | C15 | C19 | 122.5° | 120.3° |
| C1 | C2 | C19 | C3 | 57.2° | 57.4° |
| C1 | C2 | C11 | H111 | 179.9° | 60.0° |
| C1 | C2 | C11 | H112 | 54.7° | 180.0° |
| C1 | C2 | C11 | H113 | 54.8° | 59.9° |
| C2 | C1 | C12 | C13 | 58.0° | 60.0° |
| C2 | C1 | C12 | H121 | 176.8° | 60.0° |
| C2 | C1 | C12 | H122 | 67.3° | 180.0° |
| C1 | C2 | C15 | C14 | 55.6° | 60.0° |
| C1 | C2 | C15 | C16 | 179.8° | 180.0° |
| C1 | C2 | C15 | H151 | 62.4° | 60.0° |
| C1 | C2 | C19 | C18 | 179.4° | 179.5° |
| C1 | C2 | C19 | H19 | 60.4° | 61.8° |
| C12 | C1 | H11 | H12 | 117.5° | 120.0° |
| C12 | C1 | C2 | C11 | 179.7° | 179.8° |
| C12 | C1 | C2 | C15 | 56.5° | 60.0° |
| C12 | C1 | C2 | C19 | 64.4° | 60.7° |
| C1 | C12 | C13 | H121 | 125.2° | 120.0° |
| C1 | C12 | C13 | H122 | 125.3° | 120.0° |
| C1 | C12 | H121 | H122 | 117.3° | 120.0° |
| C1 | C12 | C13 | C14 | 57.8° | 59.9° |
| C1 | C12 | C13 | O2 | 179.4° | 179.9° |
| C1 | C12 | C13 | H13 | 61.8° | 60.1° |
| H11 | C1 | C2 | C11 | 54.4° | 59.8° |
| H11 | C1 | C2 | C15 | 68.8° | 179.9° |
| H11 | C1 | C2 | C19 | 170.3° | 59.4° |
| H11 | C1 | C12 | C13 | 67.3° | 180.0° |
| H11 | C1 | C12 | H121 | 57.9° | 60.1° |
| H11 | C1 | C12 | H122 | 167.5° | 60.0° |
| H12 | C1 | C2 | C11 | 55.0° | 60.2° |
| H12 | C1 | C2 | C15 | 178.3° | 59.9° |
| H12 | C1 | C2 | C19 | 60.9° | 179.4° |
| H12 | C1 | C12 | C13 | 176.8° | 59.9° |
| H12 | C1 | C12 | H121 | 51.6° | 179.9° |
| H12 | C1 | C12 | H122 | 58.0° | 60.1° |
| C11 | C2 | C15 | C19 | 117.3° | 119.6° |
| C11 | C2 | C19 | C3 | 60.0° | 62.1° |
| C2 | C11 | H111 | H112 | 125.3° | 120.0° |
| C2 | C11 | H111 | H113 | 125.2° | 120.0° |
| C2 | C11 | H112 | H113 | 118.7° | 120.1° |
| C11 | C2 | C15 | C14 | 175.8° | 179.9° |
| C11 | C2 | C15 | C16 | 60.0° | 59.9° |
| C11 | C2 | C15 | H151 | 57.8° | 60.1° |
| C11 | C2 | C19 | C18 | 63.4° | 60.9° |
| C11 | C2 | C19 | H19 | 177.6° | 178.7° |
| C15 | C2 | C19 | C3 | 178.3° | 177.8° |
| C15 | C2 | C11 | H111 | 58.9° | 60.0° |
| C15 | C2 | C11 | H112 | 175.8° | 59.9° |
| C15 | C2 | C11 | H113 | 66.3° | 180.0° |
| C2 | C15 | C14 | C13 | 56.9° | 60.1° |
| C2 | C15 | C14 | C16 | 122.9° | 120.0° |
| C2 | C15 | C14 | H151 | 119.5° | 119.9° |
| C2 | C15 | C14 | H141 | 177.9° | 60.0° |
| C2 | C15 | C14 | H142 | 68.3° | 179.9° |
| C2 | C15 | C16 | H151 | 119.4° | 120.0° |
| C2 | C15 | C16 | C17 | 56.8° | 59.8° |
| C2 | C15 | C16 | H161 | 68.5° | 179.9° |
| C2 | C15 | C16 | H162 | 177.9° | 60.2° |
| C15 | C2 | C19 | C18 | 58.4° | 59.2° |
| C15 | C2 | C19 | H19 | 60.7° | 58.5° |
| C2 | C19 | C3 | C4 | 179.4° | 176.1° |
| C2 | C19 | C3 | C18 | 122.4° | 121.4° |
| C2 | C19 | C3 | H19 | 118.5° | 119.2° |
| C2 | C19 | C3 | H31 | 54.1° | 63.5° |
| C2 | C19 | C3 | H32 | 55.3° | 55.6° |
| C2 | C19 | C18 | C6 | 178.8° | 179.4° |
| C19 | C2 | C11 | H111 | 60.3° | 179.6° |
| C19 | C2 | C11 | H112 | 65.0° | 60.5° |
| C19 | C2 | C11 | H113 | 174.5° | 59.6° |
| C19 | C2 | C15 | C14 | 66.9° | 60.3° |
| C19 | C2 | C15 | C16 | 57.3° | 59.7° |
| C19 | C2 | C15 | H151 | 175.0° | 179.8° |
| C2 | C19 | C18 | C17 | 55.8° | 59.3° |
| C2 | C19 | C18 | H19 | 118.7° | 118.2° |
| C2 | C19 | C18 | H18 | 61.4° | 61.5° |
| C4 | C3 | C19 | H31 | 125.3° | 120.5° |
| C4 | C3 | C19 | H32 | 125.3° | 120.5° |
| C4 | C3 | H31 | H32 | 117.4° | 119.0° |
| C3 | C4 | C5 | O4 | 116.9° | 119.0° |
| C3 | C4 | C5 | H4 | 120.2° | 121.0° |
| C3 | C4 | O4 | H4 | 120.1° | 121.1° |
| C3 | C4 | C5 | C6 | 55.8° | 61.3° |
| C3 | C4 | C5 | C9 | 166.2° | 178.3° |
| C3 | C4 | C5 | C10 | 64.0° | 54.8° |
| C4 | C3 | C19 | C18 | 56.9° | 54.7° |
| C4 | C3 | C19 | H19 | 62.1° | 64.7° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C19 | C3 | H31 | H32 | 117.3° | 119.1° |
| C19 | C3 | C4 | C5 | 57.0° | 55.3° |
| C19 | C3 | C4 | O4 | 62.1° | 62.1° |
| C19 | C3 | C4 | H4 | 175.1° | 176.9° |
| C3 | C19 | C18 | C6 | 55.1° | 58.7° |
| C3 | C19 | C18 | C17 | 179.5° | 178.8° |
| C3 | C19 | C18 | H19 | 117.6° | 119.8° |
| C3 | C19 | C18 | H18 | 62.3° | 60.4° |
| H31 | C3 | C4 | C5 | 68.3° | 175.8° |
| H31 | C3 | C4 | O4 | 172.6° | 58.4° |
| H31 | C3 | C4 | H4 | 49.8° | 62.6° |
| H31 | C3 | C19 | C18 | 68.4° | 175.1° |
| H31 | C3 | C19 | H19 | 172.6° | 55.7° |
| H32 | C3 | C4 | C5 | 177.8° | 65.2° |
| H32 | C3 | C4 | O4 | 63.2° | 177.4° |
| H32 | C3 | C4 | H4 | 59.7° | 56.4° |
| H32 | C3 | C19 | C18 | 177.8° | 65.8° |
| H32 | C3 | C19 | H19 | 63.2° | 174.8° |
| C5 | C4 | O4 | H4 | 118.1° | 120.7° |
| C4 | C5 | C6 | C9 | 127.8° | 126.2° |
| C4 | C5 | C6 | C10 | 114.3° | 118.1° |
| C4 | C5 | C9 | C10 | 125.8° | 126.9° |
| C4 | C5 | C6 | C7 | 176.5° | 170.5° |
| C4 | C5 | C6 | C18 | 53.8° | 67.2° |
| C4 | C5 | C6 | H6 | 59.5° | 53.3° |
| C4 | C5 | C9 | C8 | 161.3° | 148.9° |
| C4 | C5 | C9 | C20 | 81.0° | 92.1° |
| C4 | C5 | C9 | H9 | 35.8° | 29.9° |
| C4 | C5 | C10 | H101 | 180.0° | 53.6° |
| C4 | C5 | C10 | H102 | 54.7° | 173.6° |
| C4 | C5 | C10 | H103 | 54.7° | 66.5° |
| C5 | C4 | O4 | HO4 | 58.1° | 178.3° |
| O4 | C4 | C5 | C6 | 61.1° | 57.7° |
| O4 | C4 | C5 | C9 | 49.3° | 59.3° |
| O4 | C4 | C5 | C10 | 179.2° | 173.7° |
| H4 | C4 | C5 | C6 | 176.0° | 177.7° |
| H4 | C4 | C5 | C9 | 73.6° | 60.8° |
| H4 | C4 | C5 | C10 | 56.2° | 66.2° |
| H4 | C4 | O4 | HO4 | 60.0° | 61.0° |
| C6 | C5 | C9 | C10 | 117.1° | 113.3° |
| C5 | C6 | C7 | C18 | 126.3° | 116.5° |
| C5 | C6 | C7 | H6 | 121.2° | 117.2° |
| C5 | C6 | C18 | H6 | 120.6° | 120.6° |
| C5 | C6 | C7 | C8 | 31.2° | 41.5° |
| C5 | C6 | C7 | H71 | 94.1° | 159.9° |
| C5 | C6 | C7 | H72 | 156.4° | 76.8° |
| C6 | C5 | C9 | C8 | 44.2° | 29.2° |
| C6 | C5 | C9 | C20 | 162.0° | 148.1° |
| C6 | C5 | C9 | H9 | 81.3° | 89.8° |
| C6 | C5 | C10 | H101 | 62.4° | 63.7° |
| C6 | C5 | C10 | H102 | 172.3° | 56.3° |
| C6 | C5 | C10 | H103 | 62.8° | 176.2° |
| C5 | C6 | C18 | C17 | 179.5° | 176.3° |
| C5 | C6 | C18 | C19 | 55.6° | 63.9° |
| C5 | C6 | C18 | H18 | 63.6° | 55.3° |
| C9 | C5 | C6 | C7 | 48.6° | 44.3° |
| C9 | C5 | C6 | C18 | 178.3° | 166.6° |
| C9 | C5 | C6 | H6 | 68.3° | 72.9° |
| C5 | C9 | C8 | C7 | 29.4° | 3.4° |
| C5 | C9 | C8 | C20 | 124.4° | 119.0° |
| C5 | C9 | C8 | H9 | 119.0° | 119.0° |
| C5 | C9 | C8 | H81 | 95.9° | 122.6° |
| C5 | C9 | C8 | H82 | 154.6° | 115.8° |
| C5 | C9 | C20 | H9 | 119.3° | 122.0° |
| C9 | C5 | C10 | H101 | 44.5° | 174.8° |
| C9 | C5 | C10 | H102 | 80.9° | 54.9° |
| C9 | C5 | C10 | H103 | 169.7° | 65.0° |
| C5 | C9 | C20 | C21 | 62.2° | 61.3° |
| C5 | C9 | C20 | C22 | 178.6° | 178.7° |
| C5 | C9 | C20 | H20 | 56.6° | 58.6° |
| C10 | C5 | C6 | C7 | 69.2° | 71.4° |
| C10 | C5 | C6 | C18 | 60.5° | 50.9° |
| C10 | C5 | C6 | H6 | 173.8° | 171.4° |
| C10 | C5 | C9 | C8 | 72.9° | 84.1° |
| C10 | C5 | C9 | C20 | 44.9° | 34.8° |
| C10 | C5 | C9 | H9 | 161.6° | 156.8° |
| C5 | C10 | H101 | H102 | 125.3° | 120.0° |
| C5 | C10 | H101 | H103 | 125.2° | 120.1° |
| C5 | C10 | H102 | H103 | 120.3° | 120.0° |
| C7 | C6 | C18 | H6 | 115.6° | 126.3° |
| C6 | C7 | C8 | H71 | 125.3° | 118.4° |
| C6 | C7 | C8 | H72 | 125.3° | 118.3° |
| C6 | C7 | H71 | H72 | 120.2° | 123.2° |
| C6 | C7 | C8 | C9 | 1.8° | 23.9° |
| C6 | C7 | C8 | H81 | 127.1° | 95.3° |
| C6 | C7 | C8 | H82 | 123.4° | 143.2° |
| C7 | C6 | C18 | C17 | 56.7° | 63.2° |
| C7 | C6 | C18 | C19 | 179.5° | 177.0° |
| C7 | C6 | C18 | H18 | 60.3° | 57.8° |
| C18 | C6 | C7 | C8 | 157.4° | 158.0° |
| C18 | C6 | C7 | H71 | 32.1° | 83.6° |
| C18 | C6 | C7 | H72 | 77.3° | 39.7° |
| C6 | C18 | C17 | C16 | 179.3° | 178.0° |
| C6 | C18 | C17 | C19 | 123.7° | 118.2° |
| C6 | C18 | C17 | H18 | 117.1° | 121.0° |
| C6 | C18 | C17 | H171 | 55.4° | 58.1° |
| C6 | C18 | C17 | H172 | 54.1° | 61.9° |
| C6 | C18 | C19 | H18 | 117.4° | 119.2° |
| C6 | C18 | C19 | H19 | 62.6° | 61.1° |
| H6 | C6 | C7 | C8 | 90.1° | 75.7° |
| H6 | C6 | C7 | H71 | 144.7° | 42.7° |
| H6 | C6 | C7 | H72 | 35.2° | 166.0° |
| H6 | C6 | C18 | C17 | 58.9° | 63.1° |
| H6 | C6 | C18 | C19 | 65.0° | 56.7° |
| H6 | C6 | C18 | H18 | 175.8° | 175.9° |
| C8 | C7 | H71 | H72 | 120.3° | 123.3° |
| C7 | C8 | C9 | H81 | 125.2° | 119.2° |
| C7 | C8 | C9 | H82 | 125.3° | 119.2° |
| C7 | C8 | H81 | H82 | 119.4° | 121.5° |
| C7 | C8 | C9 | C20 | 153.8° | 122.4° |
| C7 | C8 | C9 | H9 | 89.7° | 115.6° |
| H71 | C7 | C8 | C9 | 123.4° | 142.3° |
| H71 | C7 | C8 | H81 | 1.8° | 23.1° |
| H71 | C7 | C8 | H82 | 111.3° | 98.4° |
| H72 | C7 | C8 | C9 | 127.1° | 94.4° |
| H72 | C7 | C8 | H81 | 107.6° | 146.4° |
| H72 | C7 | C8 | H82 | 1.8° | 24.9° |
| C9 | C8 | H81 | H82 | 119.5° | 121.6° |
| C8 | C9 | C20 | H9 | 125.6° | 122.0° |
| C8 | C9 | C20 | C21 | 177.4° | 177.3° |
| C8 | C9 | C20 | C22 | 63.5° | 62.7° |
| C8 | C9 | C20 | H20 | 58.6° | 57.3° |
| H81 | C8 | C9 | C20 | 28.5° | 118.4° |
| H81 | C8 | C9 | H9 | 145.1° | 3.6° |
| H82 | C8 | C9 | C20 | 81.0° | 3.2° |
| H82 | C8 | C9 | H9 | 35.6° | 125.2° |
| C9 | C20 | C21 | C22 | 118.7° | 120.0° |
| C9 | C20 | C21 | H20 | 119.2° | 120.0° |
| C9 | C20 | C22 | H20 | 119.2° | 120.0° |
| C9 | C20 | C21 | H211 | 180.0° | 60.0° |
| C9 | C20 | C21 | H212 | 54.7° | 60.0° |
| C9 | C20 | C21 | H213 | 54.7° | 180.0° |
| C9 | C20 | C22 | C23 | 178.4° | 180.0° |
| C9 | C20 | C22 | H221 | 53.1° | 60.0° |
| C9 | C20 | C22 | H222 | 56.3° | 60.0° |
| H9 | C9 | C20 | C21 | 57.1° | 60.7° |
| H9 | C9 | C20 | C22 | 62.1° | 59.3° |
| H9 | C9 | C20 | H20 | 175.9° | 179.4° |
| H101 | C10 | H102 | H103 | 120.2° | 120.0° |
| H111 | C11 | H112 | H113 | 118.7° | 119.9° |
| C13 | C12 | H121 | H122 | 117.3° | 120.0° |
| C12 | C13 | C14 | O2 | 123.1° | 120.0° |
| C12 | C13 | C14 | H13 | 118.0° | 120.0° |
| C12 | C13 | O2 | H13 | 118.0° | 120.0° |
| C12 | C13 | C14 | C15 | 57.5° | 60.0° |
| C12 | C13 | C14 | H141 | 177.3° | 60.1° |
| C12 | C13 | C14 | H142 | 67.8° | 180.0° |
| C12 | C13 | O2 | HO2 | 180.0° | 60.0° |
| H121 | C12 | C13 | C14 | 176.9° | 60.0° |
| H121 | C12 | C13 | O2 | 55.4° | 60.0° |
| H121 | C12 | C13 | H13 | 63.4° | 180.0° |
| H122 | C12 | C13 | C14 | 67.4° | 179.9° |
| H122 | C12 | C13 | O2 | 54.2° | 60.1° |
| H122 | C12 | C13 | H13 | 173.0° | 59.9° |
| C14 | C13 | O2 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.1° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 117.5° | 119.9° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H151 | 62.5° | 59.9° |
| C14 | C13 | O2 | HO2 | 57.7° | 180.0° |
| O2 | C13 | C14 | C15 | 179.5° | 180.0° |
| O2 | C13 | C14 | H141 | 54.2° | 59.9° |
| O2 | C13 | C14 | H142 | 55.3° | 60.0° |
| H13 | C13 | C14 | C15 | 60.6° | 60.0° |
| H13 | C13 | C14 | H141 | 64.7° | 179.9° |
| H13 | C13 | C14 | H142 | 174.2° | 60.0° |
| H13 | C13 | O2 | HO2 | 62.0° | 60.0° |
| C15 | C14 | H141 | H142 | 117.5° | 120.0° |
| C14 | C15 | C16 | H151 | 117.8° | 120.1° |
| C14 | C15 | C16 | C17 | 66.0° | 60.2° |
| C14 | C15 | C16 | H161 | 168.7° | 60.0° |
| C14 | C15 | C16 | H162 | 59.4° | 179.8° |
| H141 | C14 | C15 | C16 | 55.0° | 60.0° |
| H141 | C14 | C15 | H151 | 62.7° | 180.0° |
| H142 | C14 | C15 | C16 | 54.6° | 60.0° |
| H142 | C14 | C15 | H151 | 172.2° | 60.1° |
| C15 | C16 | C17 | H161 | 125.3° | 120.1° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.9° | 119.9° |
| C15 | C16 | C17 | C18 | 55.4° | 60.0° |
| C15 | C16 | C17 | H171 | 179.4° | 60.0° |
| C15 | C16 | C17 | H172 | 69.9° | 179.9° |
| H151 | C15 | C16 | C17 | 176.2° | 179.8° |
| H151 | C15 | C16 | H161 | 50.9° | 60.1° |
| H151 | C15 | C16 | H162 | 58.5° | 59.8° |
| C17 | C16 | H161 | H162 | 117.0° | 119.9° |
| C16 | C17 | C18 | H171 | 125.2° | 119.9° |
| C16 | C17 | C18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 116.6° | 120.0° |
| C16 | C17 | C18 | C19 | 55.6° | 59.9° |
| C16 | C17 | C18 | H18 | 63.5° | 60.9° |
| H161 | C16 | C17 | C18 | 69.9° | 180.0° |
| H161 | C16 | C17 | H171 | 55.3° | 60.1° |
| H161 | C16 | C17 | H172 | 164.8° | 59.9° |
| H162 | C16 | C17 | C18 | 179.3° | 60.1° |
| H162 | C16 | C17 | H171 | 54.1° | 180.0° |
| H162 | C16 | C17 | H172 | 55.4° | 60.0° |
| C18 | C17 | H171 | H172 | 116.6° | 120.1° |
| C17 | C18 | C19 | H18 | 117.2° | 120.8° |
| C17 | C18 | C19 | H19 | 62.9° | 58.9° |
| H171 | C17 | C18 | C19 | 179.2° | 60.0° |
| H171 | C17 | C18 | H18 | 61.7° | 179.1° |
| H172 | C17 | C18 | C19 | 69.6° | 180.0° |
| H172 | C17 | C18 | H18 | 171.2° | 59.2° |
| H18 | C18 | C19 | H19 | 180.0° | 179.7° |
| C21 | C20 | C22 | H20 | 118.9° | 120.0° |
| C20 | C21 | H211 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H213 | 125.3° | 120.0° |
| C20 | C21 | H212 | H213 | 116.9° | 120.0° |
| C21 | C20 | C22 | C23 | 59.7° | 60.0° |
| C21 | C20 | C22 | H221 | 175.0° | 180.0° |
| C21 | C20 | C22 | H222 | 65.6° | 60.0° |
| C22 | C20 | C21 | H211 | 61.3° | 60.0° |
| C22 | C20 | C21 | H212 | 64.0° | 180.0° |
| C22 | C20 | C21 | H213 | 173.4° | 60.0° |
| C20 | C22 | C23 | H221 | 125.3° | 120.0° |
| C20 | C22 | C23 | H222 | 125.3° | 120.0° |
| C20 | C22 | H221 | H222 | 114.0° | 120.0° |
| C20 | C22 | C23 | C57 | 75.9° | 180.0° |
| C20 | C22 | C23 | H231 | 49.4° | 60.1° |
| C20 | C22 | C23 | H232 | 158.8° | 60.0° |
| H20 | C20 | C21 | H211 | 60.7° | 179.9° |
| H20 | C20 | C21 | H212 | 173.9° | 60.0° |
| H20 | C20 | C21 | H213 | 64.5° | 60.0° |
| H20 | C20 | C22 | C23 | 59.1° | 60.0° |
| H20 | C20 | C22 | H221 | 66.1° | 60.0° |
| H20 | C20 | C22 | H222 | 175.6° | 180.0° |
| H211 | C21 | H212 | H213 | 116.9° | 120.0° |
| C23 | C22 | H221 | H222 | 114.1° | 120.0° |
| C22 | C23 | C57 | H231 | 125.2° | 119.9° |
| C22 | C23 | C57 | H232 | 125.3° | 120.0° |
| C22 | C23 | H231 | H232 | 111.9° | 120.0° |
| C22 | C23 | C57 | N59 | 179.5° | 175.4° |
| C22 | C23 | C57 | O58 | 0.2° | 4.6° |
| H221 | C22 | C23 | C57 | 158.9° | 60.0° |
| H221 | C22 | C23 | H231 | 75.8° | 179.9° |
| H221 | C22 | C23 | H232 | 33.6° | 60.0° |
| H222 | C22 | C23 | C57 | 49.4° | 60.0° |
| H222 | C22 | C23 | H231 | 174.7° | 60.0° |
| H222 | C22 | C23 | H232 | 75.9° | 180.0° |
| C57 | C23 | H231 | H232 | 112.0° | 120.0° |
| C23 | C57 | N59 | O58 | 179.7° | 180.0° |
| C23 | C57 | N59 | C74 | 179.6° | 1.2° |
| C23 | C57 | N59 | C68 | 0.4° | 178.8° |
| H231 | C23 | C57 | N59 | 55.3° | 55.4° |
| H231 | C23 | C57 | O58 | 125.0° | 124.6° |
| H232 | C23 | C57 | N59 | 54.2° | 64.6° |
| H232 | C23 | C57 | O58 | 125.5° | 115.4° |
| C57 | N59 | C74 | C68 | 180.0° | 180.0° |
| C57 | N59 | C74 | C75 | 160.1° | 90.0° |
| C57 | N59 | C74 | H741 | 74.6° | 150.0° |
| C57 | N59 | C74 | H742 | 34.9° | 30.0° |
| C57 | N59 | C68 | C69 | 75.3° | 95.0° |
| C57 | N59 | C68 | H681 | 49.9° | 24.9° |
| C57 | N59 | C68 | H682 | 159.4° | 145.0° |
| O58 | C57 | N59 | C74 | 0.7° | 178.8° |
| O58 | C57 | N59 | C68 | 179.3° | 1.2° |
| N59 | C74 | C75 | H741 | 125.3° | 120.0° |
| N59 | C74 | C75 | H742 | 125.2° | 120.0° |
| N59 | C74 | H741 | H742 | 114.4° | 120.0° |
| N59 | C74 | C75 | C76 | 178.2° | 180.0° |
| N59 | C74 | C75 | H751 | 52.9° | 60.0° |
| N59 | C74 | C75 | H752 | 56.6° | 60.0° |
| C74 | N59 | C68 | C69 | 104.6° | 85.0° |
| C74 | N59 | C68 | H681 | 130.1° | 155.0° |
| C74 | N59 | C68 | H682 | 20.7° | 35.0° |
| C68 | N59 | C74 | C75 | 19.9° | 90.0° |
| C68 | N59 | C74 | H741 | 105.4° | 30.0° |
| C68 | N59 | C74 | H742 | 145.1° | 150.0° |
| N59 | C68 | C69 | H681 | 125.2° | 120.0° |
| N59 | C68 | C69 | H682 | 125.3° | 120.0° |
| N59 | C68 | H681 | H682 | 116.4° | 120.1° |
| N59 | C68 | C69 | C70 | 178.5° | 175.1° |
| N59 | C68 | C69 | H691 | 53.2° | 64.9° |
| N59 | C68 | C69 | H692 | 56.2° | 55.1° |
| C75 | C74 | H741 | H742 | 114.5° | 120.0° |
| C74 | C75 | C76 | H751 | 125.2° | 119.9° |
| C74 | C75 | C76 | H752 | 125.3° | 120.0° |
| C74 | C75 | H751 | H752 | 118.7° | 119.9° |
| C74 | C75 | C76 | N77 | 147.4° | 180.0° |
| C74 | C75 | C76 | H761 | 22.1° | 60.0° |
| C74 | C75 | C76 | H762 | 87.3° | 59.9° |
| H741 | C74 | C75 | C76 | 56.6° | 60.0° |
| H741 | C74 | C75 | H751 | 178.2° | 180.0° |
| H741 | C74 | C75 | H752 | 68.7° | 60.1° |
| H742 | C74 | C75 | C76 | 53.0° | 59.9° |
| H742 | C74 | C75 | H751 | 72.3° | 60.0° |
| H742 | C74 | C75 | H752 | 178.2° | 180.0° |
| C76 | C75 | H751 | H752 | 118.7° | 120.0° |
| C75 | C76 | N77 | H761 | 125.3° | 119.9° |
| C75 | C76 | N77 | H762 | 125.3° | 120.0° |
| C75 | C76 | H761 | H762 | 120.5° | 120.0° |
| C75 | C76 | N77 | C78 | 129.4° | 180.0° |
| C75 | C76 | N77 | H771 | 50.6° | 0.1° |
| H751 | C75 | C76 | N77 | 87.4° | 60.0° |
| H751 | C75 | C76 | H761 | 147.3° | 180.0° |
| H751 | C75 | C76 | H762 | 37.9° | 60.0° |
| H752 | C75 | C76 | N77 | 22.1° | 60.0° |
| H752 | C75 | C76 | H761 | 103.2° | 60.0° |
| H752 | C75 | C76 | H762 | 147.4° | 180.0° |
| N77 | C76 | H761 | H762 | 120.6° | 120.1° |
| C76 | N77 | C78 | H771 | 180.0° | 180.0° |
| C76 | N77 | C78 | C80 | 178.7° | 180.0° |
| C76 | N77 | C78 | O79 | 0.6° | 0.0° |
| H761 | C76 | N77 | C78 | 105.4° | 60.0° |
| H761 | C76 | N77 | H771 | 74.6° | 120.0° |
| H762 | C76 | N77 | C78 | 4.1° | 60.0° |
| H762 | C76 | N77 | H771 | 175.9° | 120.0° |
| N77 | C78 | C80 | O79 | 179.3° | 180.0° |
| N77 | C78 | C80 | O86 | 0.5° | 180.0° |
| N77 | C78 | C80 | C81 | 126.1° | 60.0° |
| N77 | C78 | C80 | H801 | 115.9° | 60.0° |
| H771 | N77 | C78 | C80 | 1.3° | 0.0° |
| H771 | N77 | C78 | O79 | 179.4° | 180.0° |
| C78 | C80 | O86 | C81 | 120.9° | 120.0° |
| C78 | C80 | O86 | H801 | 121.5° | 120.0° |
| C78 | C80 | C81 | H801 | 121.6° | 120.0° |
| C78 | C80 | O86 | H861 | 180.0° | 60.0° |
| C78 | C80 | C81 | O87 | 56.8° | 60.0° |
| C78 | C80 | C81 | C82 | 179.2° | 180.0° |
| C78 | C80 | C81 | H811 | 59.0° | 60.0° |
| O79 | C78 | C80 | O86 | 179.7° | 0.0° |
| O79 | C78 | C80 | C81 | 54.6° | 120.0° |
| O79 | C78 | C80 | H801 | 63.4° | 120.0° |
| O86 | C80 | C81 | H801 | 116.1° | 120.0° |
| O86 | C80 | C81 | O87 | 65.5° | 60.0° |
| O86 | C80 | C81 | C82 | 58.5° | 60.0° |
| O86 | C80 | C81 | H811 | 178.7° | 180.0° |
| C81 | C80 | O86 | H861 | 59.0° | 60.0° |
| C80 | C81 | O87 | C82 | 124.6° | 120.0° |
| C80 | C81 | O87 | H811 | 115.1° | 120.0° |
| C80 | C81 | C82 | H811 | 115.8° | 120.0° |
| C80 | C81 | O87 | H871 | 180.0° | 60.0° |
| C80 | C81 | C82 | O88 | 60.4° | 60.0° |
| C80 | C81 | C82 | C83 | 179.4° | 180.0° |
| C80 | C81 | C82 | H821 | 60.9° | 60.0° |
| H801 | C80 | O86 | H861 | 58.6° | 180.0° |
| H801 | C80 | C81 | O87 | 178.4° | 180.0° |
| H801 | C80 | C81 | C82 | 57.6° | 60.0° |
| H801 | C80 | C81 | H811 | 62.7° | 60.0° |
| O87 | C81 | C82 | H811 | 116.5° | 120.0° |
| O87 | C81 | C82 | O88 | 67.3° | 60.0° |
| O87 | C81 | C82 | C83 | 52.8° | 60.0° |
| O87 | C81 | C82 | H821 | 171.3° | 180.0° |
| C82 | C81 | O87 | H871 | 55.5° | 60.0° |
| C81 | C82 | O88 | C83 | 121.6° | 120.0° |
| C81 | C82 | O88 | H821 | 119.9° | 119.9° |
| C81 | C82 | C83 | H821 | 119.9° | 120.0° |
| C81 | C82 | O88 | H881 | 180.0° | 60.1° |
| C81 | C82 | C83 | O89 | 61.2° | 60.0° |
| C81 | C82 | C83 | C84 | 180.0° | 180.0° |
| C81 | C82 | C83 | H831 | 60.9° | 60.0° |
| H811 | C81 | O87 | H871 | 64.8° | 180.0° |
| H811 | C81 | C82 | O88 | 176.2° | 180.0° |
| H811 | C81 | C82 | C83 | 63.7° | 60.0° |
| H811 | C81 | C82 | H821 | 54.8° | 60.0° |
| O88 | C82 | C83 | H821 | 121.3° | 120.0° |
| O88 | C82 | C83 | O89 | 179.9° | 180.0° |
| O88 | C82 | C83 | C84 | 61.2° | 60.0° |
| O88 | C82 | C83 | H831 | 57.9° | 60.0° |
| C83 | C82 | O88 | H881 | 58.4° | 60.0° |
| C82 | C83 | O89 | C84 | 122.4° | 120.0° |
| C82 | C83 | O89 | H831 | 118.4° | 120.0° |
| C82 | C83 | C84 | H831 | 118.5° | 120.0° |
| C82 | C83 | O89 | H891 | 180.0° | 60.0° |
| C82 | C83 | C84 | O85 | 179.9° | 180.0° |
| C82 | C83 | C84 | H841 | 54.9° | 60.0° |
| C82 | C83 | C84 | H842 | 54.7° | 59.9° |
| H821 | C82 | O88 | H881 | 60.1° | 180.0° |
| H821 | C82 | C83 | O89 | 58.7° | 60.0° |
| H821 | C82 | C83 | C84 | 60.1° | 60.0° |
| H821 | C82 | C83 | H831 | 179.2° | 180.0° |
| O89 | C83 | C84 | H831 | 122.1° | 120.0° |
| O89 | C83 | C84 | O85 | 60.5° | 60.0° |
| O89 | C83 | C84 | H841 | 174.3° | 180.0° |
| O89 | C83 | C84 | H842 | 64.8° | 60.1° |
| C84 | C83 | O89 | H891 | 57.6° | 60.0° |
| C83 | C84 | O85 | H841 | 125.2° | 120.0° |
| C83 | C84 | O85 | H842 | 125.3° | 120.0° |
| C83 | C84 | H841 | H842 | 116.5° | 119.9° |
| C83 | C84 | O85 | H851 | 180.0° | 180.0° |
| H831 | C83 | O89 | H891 | 61.5° | 180.0° |
| H831 | C83 | C84 | O85 | 61.6° | 60.0° |
| H831 | C83 | C84 | H841 | 63.6° | 60.0° |
| H831 | C83 | C84 | H842 | 173.1° | 180.0° |
| O85 | C84 | H841 | H842 | 116.5° | 120.0° |
| H841 | C84 | O85 | H851 | 54.7° | 60.0° |
| H842 | C84 | O85 | H851 | 54.8° | 60.0° |
| C69 | C68 | H681 | H682 | 116.3° | 120.0° |
| C68 | C69 | C70 | H691 | 125.3° | 120.0° |
| C68 | C69 | C70 | H692 | 125.3° | 119.9° |
| C68 | C69 | H691 | H692 | 116.4° | 120.0° |
| C68 | C69 | C70 | N71 | 0.7° | 180.0° |
| C68 | C69 | C70 | H701 | 126.0° | 60.0° |
| C68 | C69 | C70 | H702 | 124.5° | 60.0° |
| H681 | C68 | C69 | C70 | 56.2° | 64.9° |
| H681 | C68 | C69 | H691 | 178.5° | 55.0° |
| H681 | C68 | C69 | H692 | 69.0° | 175.1° |
| H682 | C68 | C69 | C70 | 53.2° | 55.1° |
| H682 | C68 | C69 | H691 | 72.1° | 175.0° |
| H682 | C68 | C69 | H692 | 178.5° | 64.9° |
| C70 | C69 | H691 | H692 | 116.4° | 120.0° |
| C69 | C70 | N71 | H701 | 125.3° | 120.0° |
| C69 | C70 | N71 | H702 | 125.2° | 120.0° |
| C69 | C70 | H701 | H702 | 117.9° | 120.1° |
| C69 | C70 | N71 | C72 | 179.8° | 180.0° |
| C69 | C70 | N71 | H711 | 0.2° | 0.0° |
| H691 | C69 | C70 | N71 | 124.6° | 60.0° |
| H691 | C69 | C70 | H701 | 0.7° | 180.0° |
| H691 | C69 | C70 | H702 | 110.2° | 59.9° |
| H692 | C69 | C70 | N71 | 126.0° | 60.1° |
| H692 | C69 | C70 | H701 | 108.7° | 59.9° |
| H692 | C69 | C70 | H702 | 0.7° | 180.0° |
| N71 | C70 | H701 | H702 | 118.0° | 119.9° |
| C70 | N71 | C72 | H711 | 179.9° | 179.9° |
| C70 | N71 | C72 | C90 | 162.0° | 180.0° |
| C70 | N71 | C72 | O73 | 19.1° | 0.0° |
| H701 | C70 | N71 | C72 | 54.6° | 59.9° |
| H701 | C70 | N71 | H711 | 125.5° | 120.0° |
| H702 | C70 | N71 | C72 | 54.9° | 60.0° |
| H702 | C70 | N71 | H711 | 125.0° | 120.1° |
| N71 | C72 | C90 | O73 | 178.9° | 180.0° |
| N71 | C72 | C90 | O96 | 164.1° | 180.0° |
| N71 | C72 | C90 | C91 | 68.0° | 60.0° |
| N71 | C72 | C90 | H901 | 49.7° | 60.0° |
| H711 | N71 | C72 | C90 | 18.1° | 0.0° |
| H711 | N71 | C72 | O73 | 160.8° | 180.0° |
| C72 | C90 | O96 | C91 | 123.6° | 120.0° |
| C72 | C90 | O96 | H901 | 119.5° | 120.1° |
| C72 | C90 | C91 | H901 | 120.0° | 120.1° |
| C72 | C90 | O96 | H961 | 180.0° | 60.0° |
| C72 | C90 | C91 | O97 | 26.3° | 60.0° |
| C72 | C90 | C91 | C92 | 147.4° | 180.0° |
| C72 | C90 | C91 | H911 | 94.2° | 60.0° |
| O73 | C72 | C90 | O96 | 14.7° | 0.0° |
| O73 | C72 | C90 | C91 | 113.1° | 120.0° |
| O73 | C72 | C90 | H901 | 129.2° | 120.0° |
| O96 | C90 | C91 | H901 | 114.1° | 119.9° |
| O96 | C90 | C91 | O97 | 99.6° | 60.0° |
| O96 | C90 | C91 | C92 | 21.4° | 60.0° |
| O96 | C90 | C91 | H911 | 139.8° | 180.0° |
| C91 | C90 | O96 | H961 | 56.4° | 60.0° |
| C90 | C91 | O97 | C92 | 125.3° | 120.0° |
| C90 | C91 | O97 | H911 | 115.8° | 119.9° |
| C90 | C91 | C92 | H911 | 115.6° | 120.0° |
| C90 | C91 | O97 | H971 | 180.0° | 60.1° |
| C90 | C91 | C92 | O98 | 155.1° | 60.0° |
| C90 | C91 | C92 | C93 | 85.1° | 180.0° |
| C90 | C91 | C92 | H921 | 34.2° | 60.0° |
| H901 | C90 | O96 | H961 | 60.5° | 179.9° |
| H901 | C90 | C91 | O97 | 146.3° | 180.0° |
| H901 | C90 | C91 | C92 | 92.7° | 60.0° |
| H901 | C90 | C91 | H911 | 25.7° | 60.1° |
| O97 | C91 | C92 | H911 | 120.8° | 120.0° |
| O97 | C91 | C92 | O98 | 31.6° | 59.9° |
| O97 | C91 | C92 | C93 | 151.4° | 60.0° |
| O97 | C91 | C92 | H921 | 89.3° | 180.0° |
| C92 | C91 | O97 | H971 | 54.7° | 59.9° |
| C91 | C92 | O98 | C93 | 117.6° | 120.0° |
| C91 | C92 | O98 | H921 | 122.9° | 120.1° |
| C91 | C92 | C93 | H921 | 123.0° | 120.0° |
| C91 | C92 | O98 | H981 | 180.0° | 60.0° |
| C91 | C92 | C93 | O99 | 64.9° | 60.0° |
| C91 | C92 | C93 | C94 | 179.9° | 180.0° |
| C91 | C92 | C93 | H931 | 61.4° | 60.0° |
| H911 | C91 | O97 | H971 | 64.2° | 180.0° |
| H911 | C91 | C92 | O98 | 89.3° | 180.0° |
| H911 | C91 | C92 | C93 | 30.5° | 60.0° |
| H911 | C91 | C92 | H921 | 149.8° | 60.0° |
| O98 | C92 | C93 | H921 | 121.2° | 120.0° |
| O98 | C92 | C93 | O99 | 179.3° | 180.0° |
| O98 | C92 | C93 | C94 | 64.3° | 60.0° |
| O98 | C92 | C93 | H931 | 54.3° | 60.0° |
| C93 | C92 | O98 | H981 | 62.4° | 60.0° |
| C92 | C93 | O99 | C94 | 124.7° | 120.0° |
| C92 | C93 | O99 | H931 | 117.1° | 120.0° |
| C92 | C93 | C94 | H931 | 117.4° | 120.0° |
| C92 | C93 | O99 | H991 | 180.0° | 60.0° |
| C92 | C93 | C94 | O95 | 179.9° | 180.0° |
| C92 | C93 | C94 | H941 | 54.6° | 60.0° |
| C92 | C93 | C94 | H942 | 54.8° | 60.0° |
| H921 | C92 | O98 | H981 | 57.1° | 180.0° |
| H921 | C92 | C93 | O99 | 58.1° | 60.0° |
| H921 | C92 | C93 | C94 | 56.9° | 60.0° |
| H921 | C92 | C93 | H931 | 175.5° | NaN° |
| O99 | C93 | C94 | H931 | 126.3° | 120.0° |
| O99 | C93 | C94 | O95 | 63.9° | 60.0° |
| O99 | C93 | C94 | H941 | 170.9° | 180.0° |
| O99 | C93 | C94 | H942 | 61.4° | 60.0° |
| C94 | C93 | O99 | H991 | 55.4° | 60.0° |
| C93 | C94 | O95 | H941 | 125.3° | 120.0° |
| C93 | C94 | O95 | H942 | 125.2° | 120.0° |
| C93 | C94 | H941 | H942 | 118.7° | 119.9° |
| C93 | C94 | O95 | H951 | 180.0° | 180.0° |
| H931 | C93 | O99 | H991 | 62.9° | 180.0° |
| H931 | C93 | C94 | O95 | 62.5° | 60.0° |
| H931 | C93 | C94 | H941 | 62.8° | 60.0° |
| H931 | C93 | C94 | H942 | 172.3° | 179.9° |
| O95 | C94 | H941 | H942 | 118.7° | 120.0° |
| H941 | C94 | O95 | H951 | 54.8° | 60.0° |
| H942 | C94 | O95 | H951 | 54.7° | 60.0° |
