4AH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C1 | C24 | sing | 1.53Å | 1.57Å | |
| C1 | O36 | sing | 1.43Å | 1.43Å | |
| C1 | C41 | sing | 1.53Å | 1.56Å | |
| C2 | O3 | doub | 1.21Å | 1.25Å | |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C13 | sing | 1.54Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.44Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.44Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.38Å | 1.43Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C41 | N42 | sing | 1.47Å | 1.43Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| N42 | N43 | sing | 1.37Å | 1.37Å | |
| N42 | C44 | sing | 1.47Å | 1.48Å | |
| N43 | C45 | sing | 1.35Å | 1.35Å | |
| N43 | H43 | sing | 0.97Å | 1.00Å | |
| C44 | C78 | sing | 1.51Å | 1.52Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | O46 | doub | 1.21Å | 1.24Å | |
| C45 | C47 | sing | 1.51Å | 1.54Å | |
| C47 | C48 | sing | 1.53Å | 1.57Å | |
| C47 | N51 | sing | 1.46Å | 1.47Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.53Å | 1.53Å | |
| C48 | C50 | sing | 1.53Å | 1.54Å | |
| C48 | C92 | sing | 1.53Å | 1.55Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| N51 | C54 | sing | 1.35Å | 1.34Å | |
| N51 | H51 | sing | 0.97Å | 1.00Å | |
| C54 | O55 | doub | 1.22Å | 1.25Å | |
| C54 | O56 | sing | 1.35Å | 1.35Å | |
| O56 | C91 | sing | 1.45Å | 1.42Å | |
| C78 | C79 | doub | 1.38Å | 1.43Å | Aromatic |
| C78 | C82 | sing | 1.38Å | 1.43Å | Aromatic |
| C79 | C80 | sing | 1.38Å | 1.43Å | Aromatic |
| C79 | H79 | sing | 1.08Å | 1.08Å | |
| C80 | C81 | doub | 1.39Å | 1.44Å | Aromatic |
| C80 | H80 | sing | 1.08Å | 1.08Å | |
| C81 | C83 | sing | 1.39Å | 1.44Å | Aromatic |
| C81 | C95 | sing | 1.48Å | 1.49Å | Aromatic |
| C82 | C83 | doub | 1.38Å | 1.43Å | Aromatic |
| C82 | H82 | sing | 1.08Å | 1.08Å | |
| C83 | H83 | sing | 1.08Å | 1.08Å | |
| C91 | H911 | sing | 1.09Å | 1.10Å | |
| C91 | H912 | sing | 1.09Å | 1.10Å | |
| C91 | H913 | sing | 1.09Å | 1.10Å | |
| C92 | H921 | sing | 1.09Å | 1.10Å | |
| C92 | H922 | sing | 1.09Å | 1.10Å | |
| C92 | H923 | sing | 1.09Å | 1.10Å | |
| C93 | C94 | sing | 1.38Å | 1.42Å | Aromatic |
| C93 | C98 | doub | 1.38Å | 1.42Å | Aromatic |
| C93 | H93 | sing | 1.08Å | 1.08Å | |
| C94 | C95 | doub | 1.40Å | 1.44Å | Aromatic |
| C94 | H94 | sing | 1.08Å | 1.08Å | |
| C95 | C96 | sing | 1.39Å | 1.43Å | Aromatic |
| C96 | N97 | doub | 1.32Å | 1.42Å | Aromatic |
| C96 | H96 | sing | 1.08Å | 1.08Å | |
| N97 | C98 | sing | 1.32Å | 1.43Å | Aromatic |
| C98 | H98 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C24 | 110.4° | 109.5° |
| C2 | C1 | O36 | 111.5° | 109.5° |
| C2 | C1 | C41 | 94.0° | 109.4° |
| C1 | C2 | O3 | 120.1° | 120.0° |
| C1 | C2 | N4 | 120.6° | 120.0° |
| C24 | C1 | O36 | 106.7° | 109.5° |
| C24 | C1 | C41 | 117.1° | 109.5° |
| C1 | C24 | C25 | 116.0° | 109.5° |
| C1 | C24 | H241 | 105.8° | 109.5° |
| C1 | C24 | H242 | 107.3° | 109.5° |
| O36 | C1 | C41 | 116.7° | 109.5° |
| C1 | O36 | H36 | 109.5° | 106.8° |
| C1 | C41 | N42 | 134.8° | 109.5° |
| C1 | C41 | H411 | 95.9° | 109.4° |
| C1 | C41 | H412 | 101.7° | 109.5° |
| O3 | C2 | N4 | 119.3° | 120.0° |
| C2 | N4 | C5 | 122.1° | 120.0° |
| C2 | N4 | H4 | 118.9° | 120.0° |
| C5 | N4 | H4 | 119.0° | 120.1° |
| N4 | C5 | C6 | 116.5° | 110.3° |
| N4 | C5 | C13 | 115.3° | 110.3° |
| N4 | C5 | H5 | 98.3° | 110.3° |
| C6 | C5 | C13 | 103.9° | 105.2° |
| C6 | C5 | H5 | 110.9° | 110.3° |
| C5 | C6 | C7 | 129.2° | 130.5° |
| C5 | C6 | C11 | 109.3° | 109.7° |
| C13 | C5 | H5 | 112.2° | 110.3° |
| C5 | C13 | C12 | 103.5° | 102.4° |
| C5 | C13 | O14 | 112.7° | 110.8° |
| C5 | C13 | H13 | 110.0° | 110.8° |
| C7 | C6 | C11 | 121.5° | 119.8° |
| C6 | C7 | C8 | 117.8° | 120.3° |
| C6 | C7 | H7 | 121.1° | 119.8° |
| C6 | C11 | C10 | 121.5° | 119.8° |
| C6 | C11 | C12 | 110.9° | 109.7° |
| C8 | C7 | H7 | 121.1° | 119.9° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 121.0° | 119.9° |
| C8 | C9 | H9 | 119.5° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.1° |
| C9 | C10 | C11 | 118.0° | 120.3° |
| C9 | C10 | H10 | 121.0° | 119.9° |
| C11 | C10 | H10 | 121.0° | 119.9° |
| C10 | C11 | C12 | 127.7° | 130.4° |
| C11 | C12 | C13 | 103.0° | 105.2° |
| C11 | C12 | H121 | 113.1° | 110.3° |
| C11 | C12 | H122 | 111.7° | 110.3° |
| C13 | C12 | H121 | 113.1° | 110.3° |
| C13 | C12 | H122 | 111.7° | 110.3° |
| C12 | C13 | O14 | 105.2° | 111.0° |
| C12 | C13 | H13 | 116.9° | 110.8° |
| H121 | C12 | H122 | 104.6° | 110.4° |
| O14 | C13 | H13 | 108.5° | 110.7° |
| C13 | O14 | H14 | 109.5° | 106.8° |
| C25 | C24 | H241 | 105.8° | 109.4° |
| C25 | C24 | H242 | 107.4° | 109.4° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C24 | C25 | C30 | 119.8° | 120.0° |
| H241 | C24 | H242 | 114.8° | 109.5° |
| C26 | C25 | C30 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.7° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C25 | C30 | C29 | 120.4° | 120.0° |
| C25 | C30 | H30 | 119.8° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | C29 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | C30 | 119.7° | 120.0° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C30 | C29 | H29 | 120.1° | 120.0° |
| C29 | C30 | H30 | 119.8° | 120.0° |
| N42 | C41 | H411 | 96.0° | 109.5° |
| N42 | C41 | H412 | 101.8° | 109.4° |
| C41 | N42 | N43 | 122.5° | 106.7° |
| C41 | N42 | C44 | 101.8° | 106.7° |
| H411 | C41 | H412 | 132.3° | 109.5° |
| N43 | N42 | C44 | 127.6° | 106.7° |
| N42 | N43 | C45 | 134.5° | 120.0° |
| N42 | N43 | H43 | 112.8° | 120.0° |
| N42 | C44 | C78 | 114.2° | 109.5° |
| N42 | C44 | H441 | 106.8° | 109.5° |
| N42 | C44 | H442 | 107.9° | 109.5° |
| C45 | N43 | H43 | 112.8° | 120.0° |
| N43 | C45 | O46 | 123.4° | 120.0° |
| N43 | C45 | C47 | 114.4° | 120.0° |
| C78 | C44 | H441 | 106.8° | 109.5° |
| C78 | C44 | H442 | 107.9° | 109.4° |
| C44 | C78 | C79 | 119.3° | 119.8° |
| C44 | C78 | C82 | 121.0° | 119.9° |
| H441 | C44 | H442 | 113.3° | 109.4° |
| O46 | C45 | C47 | 122.2° | 120.0° |
| C45 | C47 | C48 | 118.7° | 109.5° |
| C45 | C47 | N51 | 107.9° | 109.5° |
| C45 | C47 | H47 | 104.0° | 109.4° |
| C48 | C47 | N51 | 108.9° | 109.5° |
| C48 | C47 | H47 | 102.8° | 109.4° |
| C47 | C48 | C49 | 109.8° | 109.4° |
| C47 | C48 | C50 | 112.9° | 109.5° |
| C47 | C48 | C92 | 112.3° | 109.5° |
| N51 | C47 | H47 | 114.7° | 109.5° |
| C47 | N51 | C54 | 125.7° | 120.0° |
| C47 | N51 | H51 | 117.1° | 120.0° |
| C49 | C48 | C50 | 108.6° | 109.5° |
| C49 | C48 | C92 | 105.9° | 109.4° |
| C48 | C49 | H491 | 109.5° | 109.5° |
| C48 | C49 | H492 | 109.5° | 109.5° |
| C48 | C49 | H493 | 109.5° | 109.5° |
| C50 | C48 | C92 | 107.1° | 109.5° |
| C48 | C50 | H501 | 109.5° | 109.5° |
| C48 | C50 | H502 | 109.5° | 109.4° |
| C48 | C50 | H503 | 109.5° | 109.5° |
| C48 | C92 | H921 | 109.5° | 109.5° |
| C48 | C92 | H922 | 109.4° | 109.5° |
| C48 | C92 | H923 | 109.5° | 109.4° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H491 | C49 | H493 | 109.5° | 109.5° |
| H492 | C49 | H493 | 109.4° | 109.4° |
| H501 | C50 | H502 | 109.5° | 109.5° |
| H501 | C50 | H503 | 109.4° | 109.5° |
| H502 | C50 | H503 | 109.5° | 109.5° |
| C54 | N51 | H51 | 117.2° | 120.0° |
| N51 | C54 | O55 | 119.7° | 120.0° |
| N51 | C54 | O56 | 117.5° | 120.1° |
| O55 | C54 | O56 | 122.8° | 120.0° |
| C54 | O56 | C91 | 121.3° | 120.0° |
| O56 | C91 | H911 | 109.4° | 109.4° |
| O56 | C91 | H912 | 109.4° | 109.5° |
| O56 | C91 | H913 | 109.5° | 109.5° |
| C79 | C78 | C82 | 119.8° | 120.3° |
| C78 | C79 | C80 | 120.2° | 120.1° |
| C78 | C79 | H79 | 119.9° | 120.0° |
| C78 | C82 | C83 | 120.3° | 120.1° |
| C78 | C82 | H82 | 119.9° | 119.9° |
| C80 | C79 | H79 | 119.9° | 120.0° |
| C79 | C80 | C81 | 120.5° | 119.9° |
| C79 | C80 | H80 | 119.8° | 120.0° |
| C81 | C80 | H80 | 119.8° | 120.0° |
| C80 | C81 | C83 | 118.9° | 119.7° |
| C80 | C81 | C95 | 120.3° | 120.1° |
| C83 | C81 | C95 | 120.7° | 120.2° |
| C81 | C83 | C82 | 120.3° | 119.9° |
| C81 | C83 | H83 | 119.8° | 120.1° |
| C81 | C95 | C94 | 120.6° | 120.5° |
| C81 | C95 | C96 | 120.7° | 120.5° |
| C83 | C82 | H82 | 119.9° | 120.0° |
| C82 | C83 | H83 | 119.8° | 120.0° |
| H911 | C91 | H912 | 109.5° | 109.5° |
| H911 | C91 | H913 | 109.5° | 109.5° |
| H912 | C91 | H913 | 109.5° | 109.5° |
| H921 | C92 | H922 | 109.5° | 109.5° |
| H921 | C92 | H923 | 109.4° | 109.5° |
| H922 | C92 | H923 | 109.5° | 109.4° |
| C94 | C93 | C98 | 119.7° | 119.3° |
| C94 | C93 | H93 | 120.1° | 120.3° |
| C93 | C94 | C95 | 121.1° | 118.3° |
| C93 | C94 | H94 | 119.4° | 120.9° |
| C98 | C93 | H93 | 120.1° | 120.4° |
| C93 | C98 | N97 | 119.6° | 121.0° |
| C93 | C98 | H98 | 120.2° | 119.5° |
| C95 | C94 | H94 | 119.5° | 120.8° |
| C94 | C95 | C96 | 118.7° | 118.9° |
| C95 | C96 | N97 | 120.0° | 120.6° |
| C95 | C96 | H96 | 120.0° | 119.7° |
| N97 | C96 | H96 | 120.0° | 119.7° |
| C96 | N97 | C98 | 120.8° | 121.9° |
| N97 | C98 | H98 | 120.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C24 | O36 | 121.3° | 120.0° |
| C2 | C1 | C24 | C41 | 105.9° | 120.0° |
| C2 | C1 | O36 | C41 | 106.4° | 120.0° |
| C1 | C2 | O3 | N4 | 177.9° | 180.0° |
| C1 | C2 | N4 | C5 | 178.0° | 180.0° |
| C1 | C2 | N4 | H4 | 2.1° | 0.0° |
| C2 | C1 | C24 | C25 | 36.1° | 179.3° |
| C2 | C1 | C24 | H241 | 81.0° | 59.3° |
| C2 | C1 | C24 | H242 | 156.1° | 60.7° |
| C2 | C1 | O36 | H36 | 84.4° | 34.0° |
| C2 | C1 | C41 | N42 | 179.0° | 53.8° |
| C2 | C1 | C41 | H411 | 74.4° | 173.8° |
| C2 | C1 | C41 | H412 | 61.0° | 66.2° |
| C24 | C1 | O36 | C41 | 133.1° | 120.0° |
| C24 | C1 | C2 | O3 | 77.9° | 95.0° |
| C24 | C1 | C2 | N4 | 100.0° | 85.0° |
| C1 | C24 | C25 | H241 | 117.0° | 120.0° |
| C1 | C24 | C25 | H242 | 120.0° | 120.0° |
| C1 | C24 | H241 | H242 | 118.2° | 120.0° |
| C1 | C24 | C25 | C26 | 72.5° | 95.5° |
| C1 | C24 | C25 | C30 | 106.5° | 84.8° |
| C24 | C1 | O36 | H36 | 155.0° | 154.0° |
| C24 | C1 | C41 | N42 | 63.6° | 173.8° |
| C24 | C1 | C41 | H411 | 40.9° | 66.2° |
| C24 | C1 | C41 | H412 | 176.4° | 53.8° |
| O36 | C1 | C2 | O3 | 163.7° | 145.0° |
| O36 | C1 | C2 | N4 | 18.4° | 35.0° |
| O36 | C1 | C24 | C25 | 85.2° | 60.7° |
| O36 | C1 | C24 | H241 | 157.8° | 179.4° |
| O36 | C1 | C24 | H242 | 34.8° | 59.3° |
| O36 | C1 | C41 | N42 | 64.5° | 66.2° |
| O36 | C1 | C41 | H411 | 169.1° | 53.8° |
| O36 | C1 | C41 | H412 | 55.5° | 173.9° |
| C41 | C1 | C2 | O3 | 43.0° | 25.0° |
| C41 | C1 | C2 | N4 | 139.1° | 155.0° |
| C41 | C1 | C24 | C25 | 142.0° | 59.3° |
| C41 | C1 | C24 | H241 | 25.0° | 60.6° |
| C41 | C1 | C24 | H242 | 98.0° | 179.3° |
| C41 | C1 | O36 | H36 | 22.0° | 85.9° |
| C1 | C41 | N42 | H411 | 104.5° | 120.0° |
| C1 | C41 | N42 | H412 | 120.0° | 120.0° |
| C1 | C41 | H411 | H412 | 111.8° | 120.0° |
| C1 | C41 | N42 | N43 | 52.7° | 154.1° |
| C1 | C41 | N42 | C44 | 156.5° | 92.1° |
| O3 | C2 | N4 | C5 | 0.1° | 0.0° |
| O3 | C2 | N4 | H4 | 180.0° | 180.0° |
| C2 | N4 | C5 | H4 | 180.0° | 179.9° |
| C2 | N4 | C5 | C6 | 89.1° | 87.8° |
| C2 | N4 | C5 | C13 | 148.8° | 156.4° |
| C2 | N4 | C5 | H5 | 29.3° | 34.3° |
| N4 | C5 | C6 | C13 | 128.0° | 118.9° |
| N4 | C5 | C6 | H5 | 111.3° | 122.1° |
| N4 | C5 | C13 | H5 | 111.4° | 122.1° |
| N4 | C5 | C6 | C7 | 33.5° | 43.8° |
| N4 | C5 | C6 | C11 | 146.5° | 136.0° |
| N4 | C5 | C13 | C12 | 157.9° | 145.3° |
| N4 | C5 | C13 | O14 | 44.8° | 26.8° |
| N4 | C5 | C13 | H13 | 76.4° | 96.5° |
| H4 | N4 | C5 | C6 | 90.9° | 92.2° |
| H4 | N4 | C5 | C13 | 31.3° | 23.5° |
| H4 | N4 | C5 | H5 | 150.7° | 145.6° |
| C6 | C5 | C13 | H5 | 119.9° | 119.0° |
| C5 | C6 | C7 | C11 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 179.8° | 179.9° |
| C5 | C6 | C7 | H7 | 0.2° | 0.1° |
| C5 | C6 | C11 | C10 | 179.9° | 180.0° |
| C5 | C6 | C11 | C12 | 0.1° | 0.1° |
| C6 | C5 | C13 | C12 | 29.2° | 26.3° |
| C6 | C5 | C13 | O14 | 83.9° | 92.2° |
| C6 | C5 | C13 | H13 | 154.9° | 144.5° |
| C13 | C5 | C6 | C7 | 161.4° | 162.7° |
| C13 | C5 | C6 | C11 | 18.6° | 17.1° |
| C5 | C13 | C12 | C11 | 28.9° | 26.4° |
| C5 | C13 | C12 | O14 | 118.5° | 118.4° |
| C5 | C13 | C12 | H13 | 121.1° | 118.2° |
| C5 | C13 | C12 | H121 | 151.2° | 145.3° |
| C5 | C13 | C12 | H122 | 91.1° | 92.5° |
| C5 | C13 | O14 | H13 | 122.0° | 123.4° |
| C5 | C13 | O14 | H14 | 49.4° | 180.0° |
| H5 | C5 | C6 | C7 | 77.8° | 78.3° |
| H5 | C5 | C6 | C11 | 102.2° | 101.9° |
| H5 | C5 | C13 | C12 | 90.7° | 92.6° |
| H5 | C5 | C13 | O14 | 156.2° | 148.9° |
| H5 | C5 | C13 | H13 | 35.0° | 25.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.2° |
| C7 | C6 | C11 | C12 | 179.9° | 179.9° |
| C11 | C6 | C7 | C8 | 0.2° | 0.1° |
| C11 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C11 | C10 | C9 | 0.0° | 0.1° |
| C6 | C11 | C10 | C12 | 179.9° | 179.9° |
| C6 | C11 | C10 | H10 | 179.9° | 179.9° |
| C6 | C11 | C12 | C13 | 18.8° | 17.3° |
| C6 | C11 | C12 | H121 | 141.1° | 136.2° |
| C6 | C11 | C12 | H122 | 101.2° | 101.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 161.2° | 162.8° |
| C10 | C11 | C12 | H121 | 38.8° | 43.9° |
| C10 | C11 | C12 | H122 | 78.8° | 78.2° |
| H10 | C10 | C11 | C12 | 0.1° | 0.0° |
| C11 | C12 | C13 | H121 | 122.4° | 118.9° |
| C11 | C12 | C13 | H122 | 120.0° | 118.9° |
| C11 | C12 | H121 | H122 | 121.7° | 122.1° |
| C11 | C12 | C13 | O14 | 89.6° | 92.0° |
| C11 | C12 | C13 | H13 | 150.0° | 144.6° |
| C13 | C12 | H121 | H122 | 121.7° | 122.1° |
| C12 | C13 | O14 | H13 | 125.8° | 123.5° |
| C12 | C13 | O14 | H14 | 62.7° | 66.9° |
| H121 | C12 | C13 | O14 | 32.8° | 26.9° |
| H121 | C12 | C13 | H13 | 87.6° | 96.5° |
| H122 | C12 | C13 | O14 | 150.4° | 149.1° |
| H122 | C12 | C13 | H13 | 30.0° | 25.6° |
| H13 | C13 | O14 | H14 | 171.4° | 56.7° |
| C25 | C24 | H241 | H242 | 118.2° | 120.0° |
| C24 | C25 | C26 | C30 | 179.0° | 179.7° |
| C24 | C25 | C26 | C27 | 179.0° | 180.0° |
| C24 | C25 | C26 | H26 | 1.0° | 0.0° |
| C24 | C25 | C30 | C29 | 179.0° | 179.8° |
| C24 | C25 | C30 | H30 | 1.0° | 0.2° |
| H241 | C24 | C25 | C26 | 170.5° | 24.5° |
| H241 | C24 | C25 | C30 | 10.5° | 155.2° |
| H242 | C24 | C25 | C26 | 47.5° | 144.5° |
| H242 | C24 | C25 | C30 | 133.5° | 35.2° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | C29 | 0.0° | 0.4° |
| C26 | C25 | C30 | H30 | 180.0° | 180.0° |
| C30 | C25 | C26 | C27 | 0.0° | 0.3° |
| C30 | C25 | C26 | H26 | 180.0° | 179.8° |
| C25 | C30 | C29 | C28 | 0.1° | 0.4° |
| C25 | C30 | C29 | H30 | 180.0° | 179.6° |
| C25 | C30 | C29 | H29 | 179.9° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C27 | C28 | C29 | H29 | 179.8° | 179.9° |
| H27 | C27 | C28 | C29 | 179.9° | 180.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | H30 | 179.9° | 180.0° |
| H28 | C28 | C29 | C30 | 179.8° | 179.9° |
| H28 | C28 | C29 | H29 | 0.2° | 0.0° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
| N42 | C41 | H411 | H412 | 111.9° | 120.0° |
| C41 | N42 | N43 | C44 | 142.9° | 113.8° |
| C41 | N42 | N43 | C45 | 63.1° | 119.3° |
| C41 | N42 | N43 | H43 | 116.9° | 60.7° |
| C41 | N42 | C44 | C78 | 133.7° | 176.5° |
| C41 | N42 | C44 | H441 | 15.9° | 63.5° |
| C41 | N42 | C44 | H442 | 106.3° | 56.5° |
| H411 | C41 | N42 | N43 | 51.8° | 85.9° |
| H411 | C41 | N42 | C44 | 99.0° | 27.8° |
| H412 | C41 | N42 | N43 | 172.7° | 34.1° |
| H412 | C41 | N42 | C44 | 36.5° | 147.8° |
| N42 | N43 | C45 | H43 | 180.0° | 180.0° |
| N43 | N42 | C44 | C78 | 14.9° | 69.7° |
| N43 | N42 | C44 | H441 | 132.8° | 50.3° |
| N43 | N42 | C44 | H442 | 105.0° | 170.3° |
| N42 | N43 | C45 | O46 | 16.6° | 4.8° |
| N42 | N43 | C45 | C47 | 163.0° | 175.2° |
| C44 | N42 | N43 | C45 | 79.8° | 127.0° |
| C44 | N42 | N43 | H43 | 100.2° | 53.0° |
| N42 | C44 | C78 | H441 | 117.9° | 120.1° |
| N42 | C44 | C78 | H442 | 120.0° | 120.0° |
| N42 | C44 | H441 | H442 | 118.7° | 120.0° |
| N42 | C44 | C78 | C79 | 105.7° | 93.9° |
| N42 | C44 | C78 | C82 | 73.7° | 86.4° |
| N43 | C45 | O46 | C47 | 179.6° | 180.0° |
| N43 | C45 | C47 | C48 | 130.9° | 90.1° |
| N43 | C45 | C47 | N51 | 104.7° | 149.9° |
| N43 | C45 | C47 | H47 | 17.5° | 29.9° |
| H43 | N43 | C45 | O46 | 163.4° | 175.2° |
| H43 | N43 | C45 | C47 | 17.0° | 4.8° |
| C78 | C44 | H441 | H442 | 118.7° | 119.9° |
| C44 | C78 | C79 | C82 | 179.4° | 179.8° |
| C44 | C78 | C79 | C80 | 179.3° | 179.9° |
| C44 | C78 | C79 | H79 | 0.7° | 0.0° |
| C44 | C78 | C82 | C83 | 179.0° | 179.7° |
| C44 | C78 | C82 | H82 | 1.0° | 0.2° |
| H441 | C44 | C78 | C79 | 136.4° | 26.2° |
| H441 | C44 | C78 | C82 | 44.2° | 153.6° |
| H442 | C44 | C78 | C79 | 14.3° | 146.1° |
| H442 | C44 | C78 | C82 | 166.3° | 33.7° |
| O46 | C45 | C47 | C48 | 49.5° | 89.9° |
| O46 | C45 | C47 | N51 | 74.9° | 30.1° |
| O46 | C45 | C47 | H47 | 162.8° | 150.1° |
| C45 | C47 | C48 | N51 | 123.9° | 120.0° |
| C45 | C47 | C48 | H47 | 114.0° | 119.9° |
| C45 | C47 | N51 | H47 | 115.3° | 120.0° |
| C45 | C47 | C48 | C49 | 65.0° | 58.8° |
| C45 | C47 | C48 | C50 | 56.3° | 61.1° |
| C45 | C47 | C48 | C92 | 177.4° | 178.8° |
| C45 | C47 | N51 | C54 | 117.8° | 155.0° |
| C45 | C47 | N51 | H51 | 62.2° | 25.0° |
| C48 | C47 | N51 | H47 | 114.6° | 120.0° |
| C47 | C48 | C49 | C50 | 123.8° | 120.0° |
| C47 | C48 | C49 | C92 | 121.5° | 120.0° |
| C47 | C48 | C50 | C92 | 124.1° | 120.1° |
| C47 | C48 | C49 | H491 | 111.1° | 56.8° |
| C47 | C48 | C49 | H492 | 128.9° | 176.8° |
| C47 | C48 | C49 | H493 | 8.9° | 63.3° |
| C47 | C48 | C50 | H501 | 111.7° | 54.3° |
| C47 | C48 | C50 | H502 | 128.2° | 174.2° |
| C47 | C48 | C50 | H503 | 8.2° | 65.8° |
| C48 | C47 | N51 | C54 | 112.1° | 85.0° |
| C48 | C47 | N51 | H51 | 67.9° | 95.0° |
| C47 | C48 | C92 | H921 | 50.0° | 59.9° |
| C47 | C48 | C92 | H922 | 70.0° | 180.0° |
| C47 | C48 | C92 | H923 | 169.9° | 60.1° |
| N51 | C47 | C48 | C49 | 58.9° | 61.2° |
| N51 | C47 | C48 | C50 | 179.8° | 178.8° |
| N51 | C47 | C48 | C92 | 58.7° | 58.8° |
| C47 | N51 | C54 | H51 | 180.0° | 179.9° |
| C47 | N51 | C54 | O55 | 0.0° | 0.0° |
| C47 | N51 | C54 | O56 | 179.6° | 180.0° |
| H47 | C47 | C48 | C49 | 179.0° | 178.8° |
| H47 | C47 | C48 | C50 | 57.7° | 58.8° |
| H47 | C47 | C48 | C92 | 63.4° | 61.3° |
| H47 | C47 | N51 | C54 | 2.5° | 35.1° |
| H47 | C47 | N51 | H51 | 177.5° | 145.0° |
| C49 | C48 | C50 | C92 | 114.0° | 120.0° |
| C48 | C49 | H491 | H492 | 120.0° | 120.0° |
| C48 | C49 | H491 | H493 | 120.0° | 120.0° |
| C48 | C49 | H492 | H493 | 120.0° | 120.0° |
| C49 | C48 | C50 | H501 | 10.2° | 174.2° |
| C49 | C48 | C50 | H502 | 109.8° | 65.8° |
| C49 | C48 | C50 | H503 | 130.2° | 54.2° |
| C49 | C48 | C92 | H921 | 69.9° | 60.0° |
| C49 | C48 | C92 | H922 | 170.1° | 60.0° |
| C49 | C48 | C92 | H923 | 50.1° | 180.0° |
| C50 | C48 | C49 | H491 | 125.1° | 63.2° |
| C50 | C48 | C49 | H492 | 5.1° | 56.8° |
| C50 | C48 | C49 | H493 | 114.9° | 176.7° |
| C48 | C50 | H501 | H502 | 120.0° | 120.0° |
| C48 | C50 | H501 | H503 | 120.0° | 120.0° |
| C48 | C50 | H502 | H503 | 120.0° | 120.0° |
| C50 | C48 | C92 | H921 | 174.4° | 180.0° |
| C50 | C48 | C92 | H922 | 54.4° | 59.9° |
| C50 | C48 | C92 | H923 | 65.6° | 60.0° |
| C92 | C48 | C49 | H491 | 10.4° | 176.7° |
| C92 | C48 | C49 | H492 | 109.6° | 63.3° |
| C92 | C48 | C49 | H493 | 130.4° | 56.7° |
| C92 | C48 | C50 | H501 | 124.2° | 65.8° |
| C92 | C48 | C50 | H502 | 4.2° | 54.2° |
| C92 | C48 | C50 | H503 | 115.9° | 174.2° |
| C48 | C92 | H921 | H922 | 120.0° | 120.0° |
| C48 | C92 | H921 | H923 | 120.0° | 120.0° |
| C48 | C92 | H922 | H923 | 120.0° | 119.9° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H501 | C50 | H502 | H503 | 120.0° | 120.0° |
| N51 | C54 | O55 | O56 | 179.6° | 180.0° |
| N51 | C54 | O56 | C91 | 179.4° | 180.0° |
| H51 | N51 | C54 | O55 | 180.0° | 180.0° |
| H51 | N51 | C54 | O56 | 0.4° | 0.0° |
| O55 | C54 | O56 | C91 | 0.2° | 0.0° |
| C54 | O56 | C91 | H911 | 172.2° | 180.0° |
| C54 | O56 | C91 | H912 | 52.3° | 60.0° |
| C54 | O56 | C91 | H913 | 67.8° | 60.0° |
| O56 | C91 | H911 | H912 | 119.9° | 120.0° |
| O56 | C91 | H911 | H913 | 120.1° | 120.0° |
| O56 | C91 | H912 | H913 | 120.0° | 120.0° |
| C78 | C79 | C80 | H79 | 180.0° | 179.9° |
| C78 | C79 | C80 | C81 | 0.3° | 0.1° |
| C78 | C79 | C80 | H80 | 179.7° | 180.0° |
| C79 | C78 | C82 | C83 | 0.5° | 0.5° |
| C79 | C78 | C82 | H82 | 179.5° | 180.0° |
| C82 | C78 | C79 | C80 | 0.1° | 0.3° |
| C82 | C78 | C79 | H79 | 179.9° | 179.8° |
| C78 | C82 | C83 | C81 | 0.4° | 0.5° |
| C78 | C82 | C83 | H82 | 180.0° | 179.5° |
| C78 | C82 | C83 | H83 | 179.6° | 179.7° |
| C79 | C80 | C81 | H80 | 180.0° | 180.0° |
| C79 | C80 | C81 | C83 | 0.4° | 0.0° |
| C79 | C80 | C81 | C95 | 179.6° | 180.0° |
| H79 | C79 | C80 | C81 | 179.7° | 180.0° |
| H79 | C79 | C80 | H80 | 0.3° | 0.1° |
| C80 | C81 | C83 | C95 | 179.9° | 180.0° |
| C80 | C81 | C83 | C82 | 0.0° | 0.2° |
| C80 | C81 | C83 | H83 | 180.0° | 180.0° |
| C80 | C81 | C95 | C94 | 179.1° | 140.3° |
| C80 | C81 | C95 | C96 | 0.7° | 40.0° |
| H80 | C80 | C81 | C83 | 179.6° | 180.0° |
| H80 | C80 | C81 | C95 | 0.4° | 0.0° |
| C81 | C83 | C82 | H83 | 180.0° | 179.8° |
| C81 | C83 | C82 | H82 | 179.6° | 180.0° |
| C83 | C81 | C95 | C94 | 0.8° | 39.7° |
| C83 | C81 | C95 | C96 | 179.4° | 140.0° |
| C95 | C81 | C83 | C82 | 179.9° | 179.8° |
| C95 | C81 | C83 | H83 | 0.1° | 0.0° |
| C81 | C95 | C94 | C93 | 179.8° | 179.9° |
| C81 | C95 | C94 | C96 | 179.8° | 179.7° |
| C81 | C95 | C94 | H94 | 0.2° | 0.0° |
| C81 | C95 | C96 | N97 | 179.9° | 179.7° |
| C81 | C95 | C96 | H96 | 0.1° | 0.3° |
| H82 | C82 | C83 | H83 | 0.4° | 0.2° |
| H911 | C91 | H912 | H913 | 120.0° | 120.0° |
| H921 | C92 | H922 | H923 | 120.0° | 120.0° |
| C94 | C93 | C98 | H93 | 180.0° | 179.9° |
| C93 | C94 | C95 | H94 | 180.0° | 180.0° |
| C93 | C94 | C95 | C96 | 0.0° | 0.2° |
| C94 | C93 | C98 | N97 | 0.0° | 0.0° |
| C94 | C93 | C98 | H98 | 180.0° | 179.9° |
| C98 | C93 | C94 | C95 | 0.0° | 0.1° |
| C98 | C93 | C94 | H94 | 179.9° | 180.0° |
| C93 | C98 | N97 | C96 | 0.1° | 0.3° |
| C93 | C98 | N97 | H98 | 180.0° | 180.0° |
| H93 | C93 | C94 | C95 | 180.0° | 179.9° |
| H93 | C93 | C94 | H94 | 0.1° | 0.1° |
| H93 | C93 | C98 | N97 | 180.0° | 179.9° |
| H93 | C93 | C98 | H98 | 0.0° | 0.1° |
| C94 | C95 | C96 | N97 | 0.1° | 0.6° |
| C94 | C95 | C96 | H96 | 179.9° | 180.0° |
| H94 | C94 | C95 | C96 | 180.0° | 179.7° |
| C95 | C96 | N97 | H96 | 180.0° | 179.4° |
| C95 | C96 | N97 | C98 | 0.1° | 0.6° |
| C96 | N97 | C98 | H98 | 179.9° | 179.7° |
| H96 | C96 | N97 | C98 | 179.9° | 180.0° |
