QBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O78 | S1 | doub | 1.42Å | 1.45Å | |
| C2 | S1 | sing | 1.82Å | 1.80Å | |
| S1 | O77 | doub | 1.42Å | 1.44Å | |
| S1 | C11 | sing | 1.82Å | 1.78Å | |
| C5 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N52 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O50 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.53Å | 1.57Å | |
| C9 | C14 | sing | 1.53Å | 1.57Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | C17 | sing | 1.51Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C24 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C28 | sing | 1.51Å | 1.55Å | |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | O26 | sing | 1.36Å | 1.39Å | |
| C24 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C28 | C31 | sing | 1.53Å | 1.56Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C36 | C31 | sing | 1.54Å | 1.55Å | |
| N33 | C31 | sing | 1.47Å | 1.46Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | N33 | sing | 1.34Å | 1.36Å | |
| N33 | C40 | sing | 1.46Å | 1.47Å | |
| O35 | C34 | sing | 1.34Å | 1.34Å | |
| O39 | C34 | doub | 1.21Å | 1.22Å | |
| O35 | C36 | sing | 1.46Å | 1.44Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C40 | C43 | sing | 1.53Å | 1.55Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C43 | C46 | sing | 1.53Å | 1.55Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å | |
| C46 | H46B | sing | 1.09Å | 1.10Å | |
| O50 | HO50 | sing | 0.97Å | 0.95Å | |
| C54 | N52 | sing | 1.47Å | 1.50Å | |
| N52 | HN52 | sing | 1.01Å | 1.00Å | |
| C57 | C54 | sing | 1.51Å | 1.54Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C58 | C57 | doub | 1.38Å | 1.42Å | Aromatic |
| C65 | C57 | sing | 1.38Å | 1.42Å | Aromatic |
| C60 | C58 | sing | 1.38Å | 1.42Å | Aromatic |
| C58 | H58 | sing | 1.08Å | 1.08Å | |
| C67 | C60 | sing | 1.51Å | 1.55Å | |
| C61 | C60 | doub | 1.38Å | 1.41Å | Aromatic |
| C61 | C63 | sing | 1.38Å | 1.42Å | Aromatic |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C63 | C65 | doub | 1.38Å | 1.42Å | Aromatic |
| C63 | H63 | sing | 1.08Å | 1.08Å | |
| C65 | H65 | sing | 1.08Å | 1.08Å | |
| C73 | C67 | sing | 1.53Å | 1.55Å | |
| C67 | C69 | sing | 1.53Å | 1.55Å | |
| C67 | H67 | sing | 1.09Å | 1.10Å | |
| C69 | H69 | sing | 1.09Å | 1.10Å | |
| C69 | H69A | sing | 1.09Å | 1.10Å | |
| C69 | H69B | sing | 1.09Å | 1.10Å | |
| C73 | H73 | sing | 1.09Å | 1.10Å | |
| C73 | H73A | sing | 1.09Å | 1.10Å | |
| C73 | H73B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O78 | S1 | C2 | 109.4° | 108.7° |
| O78 | S1 | O77 | 118.9° | 119.3° |
| O78 | S1 | C11 | 108.8° | 108.7° |
| C2 | S1 | O77 | 107.2° | 108.7° |
| C2 | S1 | C11 | 101.4° | 101.3° |
| S1 | C2 | C5 | 109.2° | 109.0° |
| S1 | C2 | H2 | 109.5° | 109.6° |
| S1 | C2 | H2A | 109.5° | 109.6° |
| O77 | S1 | C11 | 109.7° | 108.7° |
| S1 | C11 | C9 | 112.2° | 109.0° |
| S1 | C11 | H11 | 108.6° | 109.6° |
| S1 | C11 | H11A | 108.6° | 109.6° |
| C5 | C2 | H2 | 109.6° | 109.5° |
| C5 | C2 | H2A | 109.6° | 109.6° |
| C2 | C5 | N52 | 112.5° | 109.4° |
| C2 | C5 | C7 | 113.2° | 110.0° |
| C2 | C5 | H5 | 105.1° | 109.4° |
| H2 | C2 | H2A | 109.4° | 109.6° |
| N52 | C5 | C7 | 110.9° | 109.4° |
| N52 | C5 | H5 | 107.8° | 109.3° |
| C5 | N52 | C54 | 119.8° | 111.0° |
| C5 | N52 | HN52 | 106.2° | 111.0° |
| C7 | C5 | H5 | 106.9° | 109.4° |
| C5 | C7 | O50 | 107.8° | 109.2° |
| C5 | C7 | C9 | 116.1° | 110.7° |
| C5 | C7 | H7 | 106.6° | 109.2° |
| O50 | C7 | C9 | 111.1° | 109.3° |
| O50 | C7 | H7 | 112.1° | 109.2° |
| C7 | O50 | HO50 | 109.5° | 114.0° |
| C9 | C7 | H7 | 103.0° | 109.2° |
| C7 | C9 | C11 | 110.9° | 110.0° |
| C7 | C9 | C14 | 111.9° | 109.4° |
| C7 | C9 | H9 | 107.3° | 109.4° |
| C11 | C9 | C14 | 111.2° | 109.4° |
| C11 | C9 | H9 | 108.2° | 109.4° |
| C9 | C11 | H11 | 108.6° | 109.5° |
| C9 | C11 | H11A | 108.6° | 109.5° |
| C14 | C9 | H9 | 107.1° | 109.3° |
| C9 | C14 | C17 | 113.5° | 109.5° |
| C9 | C14 | H14 | 108.2° | 109.5° |
| C9 | C14 | H14A | 108.1° | 109.5° |
| H11 | C11 | H11A | 110.4° | 109.7° |
| C17 | C14 | H14 | 108.1° | 109.5° |
| C17 | C14 | H14A | 108.1° | 109.4° |
| C14 | C17 | C24 | 120.5° | 120.0° |
| C14 | C17 | C18 | 119.9° | 119.9° |
| H14 | C14 | H14A | 110.8° | 109.5° |
| C24 | C17 | C18 | 119.6° | 120.1° |
| C17 | C24 | C22 | 119.7° | 120.1° |
| C17 | C24 | H24 | 120.2° | 120.0° |
| C17 | C18 | C20 | 121.4° | 120.1° |
| C17 | C18 | H18 | 119.3° | 120.0° |
| C20 | C18 | H18 | 119.3° | 119.9° |
| C18 | C20 | C21 | 118.3° | 119.9° |
| C18 | C20 | C28 | 119.4° | 120.1° |
| C21 | C20 | C28 | 122.3° | 120.0° |
| C20 | C21 | C22 | 120.6° | 119.9° |
| C20 | C21 | O26 | 121.6° | 120.0° |
| C20 | C28 | C31 | 115.8° | 109.5° |
| C20 | C28 | H28 | 107.4° | 109.5° |
| C20 | C28 | H28A | 107.4° | 109.5° |
| C22 | C21 | O26 | 117.8° | 120.1° |
| C21 | C22 | C24 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C21 | O26 | HO26 | 109.5° | 114.0° |
| C24 | C22 | H22 | 119.8° | 120.1° |
| C22 | C24 | H24 | 120.2° | 120.0° |
| C31 | C28 | H28 | 107.4° | 109.5° |
| C31 | C28 | H28A | 107.4° | 109.5° |
| C28 | C31 | C36 | 116.6° | 110.6° |
| C28 | C31 | N33 | 118.9° | 110.6° |
| C28 | C31 | H31 | 94.4° | 110.5° |
| H28 | C28 | H28A | 111.4° | 109.5° |
| C36 | C31 | N33 | 99.3° | 103.9° |
| C36 | C31 | H31 | 115.6° | 110.6° |
| C31 | C36 | O35 | 106.6° | 103.9° |
| C31 | C36 | H36 | 110.4° | 110.7° |
| C31 | C36 | H36A | 110.5° | 110.5° |
| N33 | C31 | H31 | 113.1° | 110.5° |
| C31 | N33 | C34 | 113.4° | 108.9° |
| C31 | N33 | C40 | 124.9° | 125.6° |
| C34 | N33 | C40 | 121.7° | 125.5° |
| N33 | C34 | O35 | 109.6° | 113.8° |
| N33 | C34 | O39 | 128.7° | 123.0° |
| N33 | C40 | C43 | 115.7° | 109.5° |
| N33 | C40 | H40 | 107.4° | 109.5° |
| N33 | C40 | H40A | 107.4° | 109.5° |
| O35 | C34 | O39 | 121.7° | 123.1° |
| C34 | O35 | C36 | 109.8° | 109.5° |
| O35 | C36 | H36 | 110.4° | 110.5° |
| O35 | C36 | H36A | 110.4° | 110.5° |
| H36 | C36 | H36A | 108.5° | 110.6° |
| C43 | C40 | H40 | 107.4° | 109.5° |
| C43 | C40 | H40A | 107.4° | 109.5° |
| C40 | C43 | C46 | 110.0° | 109.5° |
| C40 | C43 | H43 | 109.3° | 109.5° |
| C40 | C43 | H43A | 109.3° | 109.5° |
| H40 | C40 | H40A | 111.4° | 109.4° |
| C46 | C43 | H43 | 109.3° | 109.4° |
| C46 | C43 | H43A | 109.3° | 109.5° |
| C43 | C46 | H46 | 109.5° | 109.5° |
| C43 | C46 | H46A | 109.5° | 109.4° |
| C43 | C46 | H46B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.6° | 109.5° |
| H46 | C46 | H46A | 109.5° | 109.5° |
| H46 | C46 | H46B | 109.5° | 109.4° |
| H46A | C46 | H46B | 109.5° | 109.5° |
| C54 | N52 | HN52 | 106.2° | 110.9° |
| N52 | C54 | C57 | 111.6° | 109.5° |
| N52 | C54 | H54 | 108.8° | 109.5° |
| N52 | C54 | H54A | 108.7° | 109.5° |
| C57 | C54 | H54 | 108.8° | 109.5° |
| C57 | C54 | H54A | 108.8° | 109.5° |
| C54 | C57 | C58 | 120.7° | 120.0° |
| C54 | C57 | C65 | 120.1° | 120.0° |
| H54 | C54 | H54A | 110.2° | 109.4° |
| C58 | C57 | C65 | 119.2° | 120.0° |
| C57 | C58 | C60 | 121.5° | 120.0° |
| C57 | C58 | H58 | 119.2° | 120.0° |
| C57 | C65 | C63 | 119.9° | 120.0° |
| C57 | C65 | H65 | 120.0° | 120.0° |
| C60 | C58 | H58 | 119.3° | 120.0° |
| C58 | C60 | C67 | 120.6° | 120.0° |
| C58 | C60 | C61 | 118.5° | 120.0° |
| C67 | C60 | C61 | 120.9° | 120.0° |
| C60 | C67 | C73 | 115.7° | 109.5° |
| C60 | C67 | C69 | 110.4° | 109.5° |
| C60 | C67 | H67 | 105.0° | 109.5° |
| C60 | C61 | C63 | 120.7° | 120.0° |
| C60 | C61 | H61 | 119.7° | 120.0° |
| C63 | C61 | H61 | 119.6° | 120.0° |
| C61 | C63 | C65 | 120.1° | 120.0° |
| C61 | C63 | H63 | 120.0° | 120.0° |
| C65 | C63 | H63 | 119.9° | 120.0° |
| C63 | C65 | H65 | 120.0° | 120.0° |
| C73 | C67 | C69 | 111.4° | 109.5° |
| C73 | C67 | H67 | 103.9° | 109.4° |
| C67 | C73 | H73 | 109.5° | 109.5° |
| C67 | C73 | H73A | 109.5° | 109.5° |
| C67 | C73 | H73B | 109.4° | 109.4° |
| C69 | C67 | H67 | 110.0° | 109.5° |
| C67 | C69 | H69 | 109.5° | 109.5° |
| C67 | C69 | H69A | 109.5° | 109.4° |
| C67 | C69 | H69B | 109.5° | 109.4° |
| H69 | C69 | H69A | 109.5° | 109.5° |
| H69 | C69 | H69B | 109.5° | 109.5° |
| H69A | C69 | H69B | 109.4° | 109.5° |
| H73 | C73 | H73A | 109.4° | 109.5° |
| H73 | C73 | H73B | 109.5° | 109.5° |
| H73A | C73 | H73B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O78 | S1 | C2 | O77 | 130.2° | 131.3° |
| O78 | S1 | C2 | C11 | 114.9° | 114.4° |
| O78 | S1 | O77 | C11 | 126.0° | 125.2° |
| O78 | S1 | C2 | C5 | 57.1° | 60.1° |
| O78 | S1 | C2 | H2 | 177.1° | 179.9° |
| O78 | S1 | C2 | H2A | 62.9° | 59.8° |
| O78 | S1 | C11 | C9 | 56.7° | 60.1° |
| O78 | S1 | C11 | H11 | 63.3° | 59.7° |
| O78 | S1 | C11 | H11A | 176.7° | 180.0° |
| C2 | S1 | O77 | C11 | 109.3° | 109.5° |
| S1 | C2 | C5 | H2 | 120.0° | 119.9° |
| S1 | C2 | C5 | H2A | 120.0° | 119.9° |
| S1 | C2 | H2 | H2A | 120.1° | 120.3° |
| S1 | C2 | C5 | N52 | 174.3° | 176.2° |
| S1 | C2 | C5 | C7 | 59.0° | 63.6° |
| S1 | C2 | C5 | H5 | 57.3° | 56.5° |
| C2 | S1 | C11 | C9 | 58.6° | 54.3° |
| C2 | S1 | C11 | H11 | 178.6° | 174.1° |
| C2 | S1 | C11 | H11A | 61.4° | 65.5° |
| O77 | S1 | C2 | C5 | 172.7° | 168.7° |
| O77 | S1 | C2 | H2 | 52.7° | 48.8° |
| O77 | S1 | C2 | H2A | 67.3° | 71.4° |
| O77 | S1 | C11 | C9 | 171.7° | 168.7° |
| O77 | S1 | C11 | H11 | 68.3° | 71.5° |
| O77 | S1 | C11 | H11A | 51.7° | 48.8° |
| C11 | S1 | C2 | C5 | 57.8° | 54.3° |
| C11 | S1 | C2 | H2 | 62.2° | 65.5° |
| C11 | S1 | C2 | H2A | 177.8° | 174.2° |
| S1 | C11 | C9 | C7 | 57.6° | 63.6° |
| S1 | C11 | C9 | H11 | 120.0° | 119.9° |
| S1 | C11 | C9 | H11A | 120.0° | 119.9° |
| S1 | C11 | C9 | C14 | 177.2° | 176.2° |
| S1 | C11 | C9 | H9 | 59.9° | 56.5° |
| S1 | C11 | H11 | H11A | 118.9° | 120.3° |
| C5 | C2 | H2 | H2A | 120.1° | 120.2° |
| C2 | C5 | N52 | C7 | 127.9° | 120.5° |
| C2 | C5 | N52 | H5 | 115.4° | 119.8° |
| C2 | C5 | C7 | H5 | 115.3° | 120.1° |
| C2 | C5 | C7 | O50 | 178.4° | 169.7° |
| C2 | C5 | C7 | C9 | 56.3° | 70.0° |
| C2 | C5 | C7 | H7 | 57.8° | 50.4° |
| C2 | C5 | N52 | C54 | 68.6° | 80.4° |
| C2 | C5 | N52 | HN52 | 171.3° | 155.7° |
| H2 | C2 | C5 | N52 | 65.8° | 63.9° |
| H2 | C2 | C5 | C7 | 60.9° | 56.2° |
| H2 | C2 | C5 | H5 | 177.2° | 176.4° |
| H2A | C2 | C5 | N52 | 54.3° | 56.3° |
| H2A | C2 | C5 | C7 | 179.0° | 176.5° |
| H2A | C2 | C5 | H5 | 62.7° | 63.4° |
| N52 | C5 | C7 | H5 | 117.2° | 119.7° |
| N52 | C5 | C7 | O50 | 50.9° | 49.5° |
| N52 | C5 | C7 | C9 | 176.2° | 169.9° |
| N52 | C5 | C7 | H7 | 69.7° | 69.8° |
| C5 | N52 | C54 | HN52 | 120.0° | 123.9° |
| C5 | N52 | C54 | C57 | 58.4° | 180.0° |
| C5 | N52 | C54 | H54 | 178.4° | 60.0° |
| C5 | N52 | C54 | H54A | 61.6° | 60.0° |
| C5 | C7 | O50 | C9 | 128.3° | 121.2° |
| C5 | C7 | O50 | H7 | 117.1° | 119.4° |
| C5 | C7 | C9 | H7 | 116.1° | 120.3° |
| C5 | C7 | C9 | C11 | 53.9° | 70.0° |
| C5 | C7 | C9 | C14 | 178.7° | 169.8° |
| C5 | C7 | C9 | H9 | 64.1° | 50.1° |
| C5 | C7 | O50 | HO50 | 180.0° | 65.0° |
| C7 | C5 | N52 | C54 | 163.4° | 159.1° |
| C7 | C5 | N52 | HN52 | 43.4° | 35.2° |
| H5 | C5 | C7 | O50 | 66.4° | 70.2° |
| H5 | C5 | C7 | C9 | 59.0° | 50.2° |
| H5 | C5 | C7 | H7 | 173.1° | 170.5° |
| H5 | C5 | N52 | C54 | 46.8° | 39.3° |
| H5 | C5 | N52 | HN52 | 73.3° | 84.5° |
| O50 | C7 | C9 | H7 | 120.2° | 119.4° |
| O50 | C7 | C9 | C11 | 177.5° | 169.7° |
| O50 | C7 | C9 | C14 | 57.7° | 49.5° |
| O50 | C7 | C9 | H9 | 59.6° | 70.1° |
| C7 | C9 | C11 | C14 | 125.2° | 120.2° |
| C7 | C9 | C11 | H9 | 117.5° | 120.2° |
| C7 | C9 | C14 | H9 | 117.4° | 119.8° |
| C7 | C9 | C11 | H11 | 177.6° | 176.5° |
| C7 | C9 | C11 | H11A | 62.4° | 56.2° |
| C7 | C9 | C14 | C17 | 170.5° | 175.0° |
| C7 | C9 | C14 | H14 | 50.5° | 65.0° |
| C7 | C9 | C14 | H14A | 69.5° | 55.0° |
| C9 | C7 | O50 | HO50 | 51.7° | 56.1° |
| H7 | C7 | C9 | C11 | 62.3° | 50.3° |
| H7 | C7 | C9 | C14 | 62.6° | 69.9° |
| H7 | C7 | C9 | H9 | 179.8° | 170.5° |
| H7 | C7 | O50 | HO50 | 62.9° | 175.6° |
| C11 | C9 | C14 | H9 | 118.0° | 119.7° |
| C9 | C11 | H11 | H11A | 118.9° | 120.2° |
| C11 | C9 | C14 | C17 | 45.9° | 64.5° |
| C11 | C9 | C14 | H14 | 74.1° | 55.5° |
| C11 | C9 | C14 | H14A | 165.9° | 175.5° |
| C14 | C9 | C11 | H11 | 57.2° | 56.3° |
| C14 | C9 | C11 | H11A | 62.8° | 64.0° |
| C9 | C14 | C17 | H14 | 120.0° | 120.0° |
| C9 | C14 | C17 | H14A | 120.0° | 120.0° |
| C9 | C14 | H14 | H14A | 118.4° | 120.0° |
| C9 | C14 | C17 | C24 | 72.6° | 90.3° |
| C9 | C14 | C17 | C18 | 107.2° | 90.0° |
| H9 | C9 | C11 | H11 | 60.1° | 63.3° |
| H9 | C9 | C11 | H11A | 179.8° | 176.4° |
| H9 | C9 | C14 | C17 | 72.1° | 55.2° |
| H9 | C9 | C14 | H14 | 167.9° | 175.2° |
| H9 | C9 | C14 | H14A | 47.9° | 64.8° |
| C17 | C14 | H14 | H14A | 118.3° | 119.9° |
| C14 | C17 | C24 | C18 | 179.8° | 179.7° |
| C14 | C17 | C18 | C20 | 179.2° | 180.0° |
| C14 | C17 | C18 | H18 | 0.8° | 0.0° |
| C14 | C17 | C24 | C22 | 179.1° | 179.7° |
| C14 | C17 | C24 | H24 | 1.0° | 0.0° |
| H14 | C14 | C17 | C24 | 167.4° | 149.7° |
| H14 | C14 | C17 | C18 | 12.9° | 30.0° |
| H14A | C14 | C17 | C24 | 47.4° | 29.7° |
| H14A | C14 | C17 | C18 | 132.9° | 150.0° |
| C24 | C17 | C18 | C20 | 0.6° | 0.3° |
| C24 | C17 | C18 | H18 | 179.4° | 179.8° |
| C17 | C24 | C22 | C21 | 0.1° | 0.5° |
| C17 | C24 | C22 | H24 | 180.0° | 179.7° |
| C17 | C24 | C22 | H22 | 179.9° | 179.7° |
| C17 | C18 | C20 | H18 | 180.0° | 179.9° |
| C17 | C18 | C20 | C21 | 0.2° | 0.1° |
| C17 | C18 | C20 | C28 | 179.8° | 179.9° |
| C18 | C17 | C24 | C22 | 0.7° | 0.6° |
| C18 | C17 | C24 | H24 | 179.3° | 179.7° |
| C18 | C20 | C21 | C28 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.8° | 0.0° |
| C18 | C20 | C21 | O26 | 179.0° | 180.0° |
| C18 | C20 | C28 | C31 | 80.2° | 106.8° |
| C18 | C20 | C28 | H28 | 39.8° | 133.2° |
| C18 | C20 | C28 | H28A | 159.8° | 13.2° |
| H18 | C18 | C20 | C21 | 179.9° | 180.0° |
| H18 | C18 | C20 | C28 | 0.1° | 0.0° |
| C20 | C21 | C22 | O26 | 179.8° | 180.0° |
| C20 | C21 | C22 | C24 | 0.6° | 0.3° |
| C20 | C21 | C22 | H22 | 179.4° | 180.0° |
| C20 | C21 | O26 | HO26 | 180.0° | 90.0° |
| C21 | C20 | C28 | C31 | 99.8° | 73.2° |
| C21 | C20 | C28 | H28 | 140.2° | 46.8° |
| C21 | C20 | C28 | H28A | 20.2° | 166.8° |
| C28 | C20 | C21 | C22 | 179.3° | 180.0° |
| C28 | C20 | C21 | O26 | 1.0° | 0.0° |
| C20 | C28 | C31 | H28 | 120.0° | 120.0° |
| C20 | C28 | C31 | H28A | 120.0° | 120.0° |
| C20 | C28 | H28 | H28A | 117.4° | 120.0° |
| C20 | C28 | C31 | C36 | 52.9° | 178.9° |
| C20 | C28 | C31 | N33 | 66.0° | 66.6° |
| C20 | C28 | C31 | H31 | 174.5° | 56.1° |
| C21 | C22 | C24 | H22 | 180.0° | 179.8° |
| C21 | C22 | C24 | H24 | 179.9° | 179.8° |
| C22 | C21 | O26 | HO26 | 0.2° | 90.0° |
| O26 | C21 | C22 | C24 | 179.1° | 179.8° |
| O26 | C21 | C22 | H22 | 0.9° | 0.0° |
| H22 | C22 | C24 | H24 | 0.1° | 0.0° |
| C31 | C28 | H28 | H28A | 117.4° | 120.0° |
| C28 | C31 | C36 | N33 | 129.0° | 118.6° |
| C28 | C31 | C36 | H31 | 109.6° | 122.7° |
| C28 | C31 | N33 | H31 | 109.4° | 122.7° |
| C28 | C31 | N33 | C34 | 122.0° | 118.6° |
| C28 | C31 | N33 | C40 | 57.5° | 61.4° |
| C28 | C31 | C36 | O35 | 119.4° | 118.5° |
| C28 | C31 | C36 | H36 | 120.6° | 122.9° |
| C28 | C31 | C36 | H36A | 0.6° | 0.0° |
| H28 | C28 | C31 | C36 | 173.0° | 58.9° |
| H28 | C28 | C31 | N33 | 54.1° | 173.4° |
| H28 | C28 | C31 | H31 | 65.5° | 63.9° |
| H28A | C28 | C31 | C36 | 67.1° | 61.1° |
| H28A | C28 | C31 | N33 | 174.0° | 53.4° |
| H28A | C28 | C31 | H31 | 54.5° | 176.1° |
| C36 | C31 | N33 | H31 | 123.2° | 118.7° |
| C36 | C31 | N33 | C34 | 5.5° | 0.1° |
| C36 | C31 | N33 | C40 | 175.1° | 179.9° |
| C31 | C36 | O35 | C34 | 11.2° | 0.1° |
| C31 | C36 | O35 | H36 | 120.0° | 118.7° |
| C31 | C36 | O35 | H36A | 120.0° | 118.5° |
| C31 | C36 | H36 | H36A | 121.2° | 122.8° |
| C31 | N33 | C34 | C40 | 179.5° | 180.0° |
| C31 | N33 | C34 | O35 | 1.0° | 0.0° |
| C31 | N33 | C34 | O39 | 179.5° | 180.0° |
| N33 | C31 | C36 | O35 | 9.6° | 0.1° |
| N33 | C31 | C36 | H36 | 110.4° | 118.5° |
| N33 | C31 | C36 | H36A | 129.6° | 118.6° |
| C31 | N33 | C40 | C43 | 61.4° | 96.4° |
| C31 | N33 | C40 | H40 | 178.6° | 143.5° |
| C31 | N33 | C40 | H40A | 58.6° | 23.6° |
| H31 | C31 | N33 | C34 | 128.7° | 118.7° |
| H31 | C31 | N33 | C40 | 51.9° | 61.3° |
| H31 | C31 | C36 | O35 | 131.0° | 118.7° |
| H31 | C31 | C36 | H36 | 11.0° | 0.1° |
| H31 | C31 | C36 | H36A | 109.0° | 122.7° |
| N33 | C34 | O35 | O39 | 179.6° | 179.9° |
| N33 | C34 | O35 | C36 | 7.9° | 0.1° |
| C34 | N33 | C40 | C43 | 119.2° | 83.6° |
| C34 | N33 | C40 | H40 | 0.8° | 36.5° |
| C34 | N33 | C40 | H40A | 120.8° | 156.4° |
| C40 | N33 | C34 | O35 | 178.4° | 180.0° |
| C40 | N33 | C34 | O39 | 1.1° | 0.0° |
| N33 | C40 | C43 | H40 | 120.0° | 120.0° |
| N33 | C40 | C43 | H40A | 120.0° | 120.0° |
| N33 | C40 | H40 | H40A | 117.4° | 120.0° |
| N33 | C40 | C43 | C46 | 174.9° | 180.0° |
| N33 | C40 | C43 | H43 | 65.1° | 60.0° |
| N33 | C40 | C43 | H43A | 54.9° | 60.0° |
| C34 | O35 | C36 | H36 | 108.8° | 118.6° |
| C34 | O35 | C36 | H36A | 131.2° | 118.7° |
| O39 | C34 | O35 | C36 | 172.6° | 179.9° |
| O35 | C36 | H36 | H36A | 121.1° | 122.7° |
| C43 | C40 | H40 | H40A | 117.4° | 120.0° |
| C40 | C43 | C46 | H43 | 120.0° | 120.0° |
| C40 | C43 | C46 | H43A | 120.0° | 120.0° |
| C40 | C43 | H43 | H43A | 119.8° | 120.0° |
| C40 | C43 | C46 | H46 | 180.0° | 59.9° |
| C40 | C43 | C46 | H46A | 60.0° | 180.0° |
| C40 | C43 | C46 | H46B | 60.0° | 60.0° |
| H40 | C40 | C43 | C46 | 54.9° | 60.0° |
| H40 | C40 | C43 | H43 | 174.9° | 179.9° |
| H40 | C40 | C43 | H43A | 65.1° | 60.0° |
| H40A | C40 | C43 | C46 | 65.1° | 60.0° |
| H40A | C40 | C43 | H43 | 54.9° | 60.0° |
| H40A | C40 | C43 | H43A | 174.9° | 180.0° |
| C46 | C43 | H43 | H43A | 119.8° | 120.0° |
| C43 | C46 | H46 | H46A | 120.0° | 120.0° |
| C43 | C46 | H46 | H46B | 120.0° | 120.0° |
| C43 | C46 | H46A | H46B | 120.0° | 120.0° |
| H43 | C43 | C46 | H46 | 60.0° | 60.0° |
| H43 | C43 | C46 | H46A | 180.0° | 60.0° |
| H43 | C43 | C46 | H46B | 60.0° | 180.0° |
| H43A | C43 | C46 | H46 | 60.0° | 180.0° |
| H43A | C43 | C46 | H46A | 60.0° | 60.0° |
| H43A | C43 | C46 | H46B | 180.0° | 60.0° |
| H46 | C46 | H46A | H46B | 120.0° | 120.0° |
| N52 | C54 | C57 | H54 | 120.0° | 120.0° |
| N52 | C54 | C57 | H54A | 120.0° | 120.0° |
| N52 | C54 | H54 | H54A | 119.1° | 120.0° |
| N52 | C54 | C57 | C58 | 66.5° | 90.0° |
| N52 | C54 | C57 | C65 | 113.3° | 90.3° |
| HN52 | N52 | C54 | C57 | 61.6° | 56.1° |
| HN52 | N52 | C54 | H54 | 58.4° | 176.1° |
| HN52 | N52 | C54 | H54A | 178.4° | 64.0° |
| C57 | C54 | H54 | H54A | 119.1° | 120.0° |
| C54 | C57 | C58 | C65 | 179.8° | 179.7° |
| C54 | C57 | C58 | C60 | 179.9° | 180.0° |
| C54 | C57 | C58 | H58 | 0.1° | 0.0° |
| C54 | C57 | C65 | C63 | 179.8° | 179.7° |
| C54 | C57 | C65 | H65 | 0.2° | 0.2° |
| H54 | C54 | C57 | C58 | 53.5° | 30.0° |
| H54 | C54 | C57 | C65 | 126.7° | 149.7° |
| H54A | C54 | C57 | C58 | 173.5° | 150.0° |
| H54A | C54 | C57 | C65 | 6.7° | 29.7° |
| C57 | C58 | C60 | H58 | 180.0° | 180.0° |
| C57 | C58 | C60 | C67 | 179.8° | 180.0° |
| C57 | C58 | C60 | C61 | 0.2° | 0.0° |
| C58 | C57 | C65 | C63 | 0.0° | 0.5° |
| C58 | C57 | C65 | H65 | 180.0° | 179.9° |
| C65 | C57 | C58 | C60 | 0.1° | 0.3° |
| C65 | C57 | C58 | H58 | 179.9° | 179.7° |
| C57 | C65 | C63 | C61 | 0.1° | 0.5° |
| C57 | C65 | C63 | H65 | 180.0° | 179.5° |
| C57 | C65 | C63 | H63 | 179.9° | 179.8° |
| C58 | C60 | C67 | C61 | 180.0° | 180.0° |
| C58 | C60 | C61 | C63 | 0.2° | 0.0° |
| C58 | C60 | C61 | H61 | 179.8° | 180.0° |
| C58 | C60 | C67 | C73 | 51.9° | 120.0° |
| C58 | C60 | C67 | C69 | 75.8° | 120.0° |
| C58 | C60 | C67 | H67 | 165.8° | 0.0° |
| H58 | C58 | C60 | C67 | 0.2° | 0.0° |
| H58 | C58 | C60 | C61 | 179.8° | 180.0° |
| C67 | C60 | C61 | C63 | 179.8° | 180.0° |
| C67 | C60 | C61 | H61 | 0.2° | 0.1° |
| C60 | C67 | C73 | C69 | 127.2° | 120.1° |
| C60 | C67 | C73 | H67 | 114.5° | 119.9° |
| C60 | C67 | C69 | H67 | 115.4° | 120.0° |
| C60 | C67 | C69 | H69 | 180.0° | 180.0° |
| C60 | C67 | C69 | H69A | 60.0° | 60.0° |
| C60 | C67 | C69 | H69B | 60.0° | 60.0° |
| C60 | C67 | C73 | H73 | 180.0° | 60.0° |
| C60 | C67 | C73 | H73A | 60.0° | 180.0° |
| C60 | C67 | C73 | H73B | 60.0° | 60.0° |
| C60 | C61 | C63 | H61 | 180.0° | 180.0° |
| C60 | C61 | C63 | C65 | 0.0° | 0.2° |
| C60 | C61 | C63 | H63 | 180.0° | 180.0° |
| C61 | C60 | C67 | C73 | 128.1° | 60.0° |
| C61 | C60 | C67 | C69 | 104.3° | 60.0° |
| C61 | C60 | C67 | H67 | 14.2° | 180.0° |
| C61 | C63 | C65 | H63 | 180.0° | 179.7° |
| C61 | C63 | C65 | H65 | 180.0° | 180.0° |
| H61 | C61 | C63 | C65 | 179.9° | 179.8° |
| H61 | C61 | C63 | H63 | 0.1° | 0.1° |
| H63 | C63 | C65 | H65 | 0.1° | 0.2° |
| C73 | C67 | C69 | H67 | 114.6° | 120.0° |
| C73 | C67 | C69 | H69 | 50.0° | 60.0° |
| C73 | C67 | C69 | H69A | 170.0° | 180.0° |
| C73 | C67 | C69 | H69B | 70.0° | 60.1° |
| C67 | C73 | H73 | H73A | 120.0° | 120.0° |
| C67 | C73 | H73 | H73B | 120.0° | 119.9° |
| C67 | C73 | H73A | H73B | 120.0° | 120.0° |
| C67 | C69 | H69 | H69A | 120.0° | 120.0° |
| C67 | C69 | H69 | H69B | 120.0° | 120.0° |
| C67 | C69 | H69A | H69B | 120.0° | 119.9° |
| C69 | C67 | C73 | H73 | 52.8° | 180.0° |
| C69 | C67 | C73 | H73A | 67.1° | 60.0° |
| C69 | C67 | C73 | H73B | 172.9° | 60.1° |
| H67 | C67 | C69 | H69 | 64.6° | 60.0° |
| H67 | C67 | C69 | H69A | 55.4° | 60.0° |
| H67 | C67 | C69 | H69B | 175.4° | 180.0° |
| H67 | C67 | C73 | H73 | 65.5° | 60.0° |
| H67 | C67 | C73 | H73A | 174.5° | 60.0° |
| H67 | C67 | C73 | H73B | 54.5° | 179.9° |
| H69 | C69 | H69A | H69B | 120.0° | 120.0° |
| H73 | C73 | H73A | H73B | 120.0° | 120.0° |
