VAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.40Å | |
| C1 | C3 | sing | 1.53Å | 1.48Å | |
| C1 | C4 | sing | 1.53Å | 1.57Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C9 | sing | 1.53Å | 1.49Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C6 | C12 | sing | 1.53Å | 1.52Å | |
| C6 | C13 | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C9 | C30 | sing | 1.51Å | 1.54Å | |
| C9 | C31 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O15 | doub | 1.21Å | 1.24Å | |
| C13 | N19 | sing | 1.35Å | 1.32Å | |
| C16 | C55 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| N19 | HN19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.54Å | 1.57Å | |
| C20 | C23 | sing | 1.51Å | 1.50Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | O22 | sing | 1.43Å | 1.44Å | |
| C21 | C26 | sing | 1.54Å | 1.55Å | |
| C21 | H21 | sing | 1.09Å | 1.12Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C30 | O36 | doub | 1.21Å | 1.24Å | |
| C30 | N86 | sing | 1.35Å | 1.29Å | |
| C31 | C33 | sing | 1.51Å | 1.49Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C33 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C49 | sing | 1.38Å | 1.37Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.10Å | |
| C45 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C46 | C47 | doub | 1.38Å | 1.41Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.10Å | |
| C47 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.10Å | |
| C48 | C49 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.10Å | |
| C49 | H49 | sing | 1.08Å | 1.10Å | |
| C55 | C56 | sing | 1.38Å | 1.38Å | Aromatic |
| C55 | H55 | sing | 1.08Å | 1.10Å | |
| C56 | C57 | doub | 1.38Å | 1.40Å | Aromatic |
| C56 | H56 | sing | 1.08Å | 1.10Å | |
| C57 | C58 | sing | 1.38Å | 1.38Å | Aromatic |
| C57 | H57 | sing | 1.08Å | 1.10Å | |
| C58 | C59 | doub | 1.38Å | 1.39Å | Aromatic |
| C58 | H58 | sing | 1.08Å | 1.10Å | |
| C59 | H59 | sing | 1.08Å | 1.10Å | |
| C68 | C69 | sing | 1.54Å | 1.56Å | |
| C68 | C76 | sing | 1.51Å | 1.49Å | |
| C68 | H681 | sing | 1.09Å | 1.11Å | |
| C68 | H682 | sing | 1.09Å | 1.12Å | |
| C69 | O70 | sing | 1.43Å | 1.41Å | |
| C69 | C71 | sing | 1.54Å | 1.52Å | |
| C69 | H69 | sing | 1.09Å | 1.11Å | |
| O70 | HO70 | sing | 0.97Å | 0.95Å | |
| C71 | C73 | sing | 1.51Å | 1.49Å | |
| C71 | N86 | sing | 1.47Å | 1.45Å | |
| C71 | H71 | sing | 1.09Å | 1.12Å | |
| C73 | C76 | doub | 1.38Å | 1.36Å | Aromatic |
| C73 | C77 | sing | 1.38Å | 1.39Å | Aromatic |
| C76 | C80 | sing | 1.38Å | 1.41Å | Aromatic |
| C77 | C78 | doub | 1.38Å | 1.36Å | Aromatic |
| C77 | H77 | sing | 1.08Å | 1.10Å | |
| C78 | C79 | sing | 1.38Å | 1.41Å | Aromatic |
| C78 | H78 | sing | 1.08Å | 1.10Å | |
| C79 | C80 | doub | 1.38Å | 1.39Å | Aromatic |
| C79 | H79 | sing | 1.08Å | 1.10Å | |
| C80 | H80 | sing | 1.08Å | 1.10Å | |
| N86 | HN86 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 120.0° | 109.4° |
| O2 | C1 | C4 | 105.6° | 109.5° |
| O2 | C1 | H1 | 104.6° | 109.5° |
| C1 | O2 | HO2 | 119.9° | 106.9° |
| C3 | C1 | C4 | 107.7° | 109.4° |
| C3 | C1 | H1 | 102.2° | 109.5° |
| C1 | C3 | C9 | 125.1° | 109.4° |
| C1 | C3 | H31 | 106.7° | 109.5° |
| C1 | C3 | H32 | 106.7° | 109.5° |
| C4 | C1 | H1 | 117.5° | 109.5° |
| C1 | C4 | C6 | 104.6° | 109.5° |
| C1 | C4 | H41 | 114.1° | 109.5° |
| C1 | C4 | H42 | 114.1° | 109.5° |
| C9 | C3 | H31 | 106.7° | 109.5° |
| C9 | C3 | H32 | 106.7° | 109.4° |
| C3 | C9 | C30 | 107.9° | 109.5° |
| C3 | C9 | C31 | 103.9° | 109.4° |
| C3 | C9 | H9 | 112.1° | 109.5° |
| H31 | C3 | H32 | 102.9° | 109.5° |
| C6 | C4 | H41 | 114.0° | 109.4° |
| C6 | C4 | H42 | 114.1° | 109.4° |
| C4 | C6 | C12 | 105.4° | 109.5° |
| C4 | C6 | C13 | 112.9° | 109.5° |
| C4 | C6 | H6 | 110.3° | 109.5° |
| H41 | C4 | H42 | 96.4° | 109.5° |
| C12 | C6 | C13 | 110.6° | 109.4° |
| C12 | C6 | H6 | 112.6° | 109.4° |
| C6 | C12 | C16 | 109.9° | 109.5° |
| C6 | C12 | H121 | 112.1° | 109.4° |
| C6 | C12 | H122 | 112.1° | 109.4° |
| C13 | C6 | H6 | 105.1° | 109.5° |
| C6 | C13 | O15 | 121.8° | 120.0° |
| C6 | C13 | N19 | 115.3° | 120.0° |
| C30 | C9 | C31 | 103.2° | 109.4° |
| C30 | C9 | H9 | 112.7° | 109.5° |
| C9 | C30 | O36 | 111.6° | 120.0° |
| C9 | C30 | N86 | 115.0° | 120.0° |
| C31 | C9 | H9 | 116.2° | 109.5° |
| C9 | C31 | C33 | 114.0° | 109.5° |
| C9 | C31 | H311 | 110.6° | 109.4° |
| C9 | C31 | H312 | 110.5° | 109.5° |
| C16 | C12 | H121 | 112.0° | 109.5° |
| C16 | C12 | H122 | 112.0° | 109.5° |
| C12 | C16 | C55 | 120.4° | 120.0° |
| C12 | C16 | C59 | 118.1° | 120.0° |
| H121 | C12 | H122 | 98.3° | 109.5° |
| O15 | C13 | N19 | 123.0° | 120.0° |
| C13 | N19 | C20 | 122.0° | 120.0° |
| C13 | N19 | HN19 | 114.3° | 120.0° |
| C55 | C16 | C59 | 121.5° | 120.0° |
| C16 | C55 | C56 | 121.8° | 120.0° |
| C16 | C55 | H55 | 118.9° | 120.0° |
| C16 | C59 | C58 | 117.2° | 120.0° |
| C16 | C59 | H59 | 121.4° | 120.0° |
| C20 | N19 | HN19 | 123.6° | 120.0° |
| N19 | C20 | C21 | 108.5° | 110.3° |
| N19 | C20 | C23 | 117.3° | 110.3° |
| N19 | C20 | H20 | 102.7° | 110.2° |
| C21 | C20 | C23 | 101.9° | 105.3° |
| C21 | C20 | H20 | 117.9° | 110.3° |
| C20 | C21 | O22 | 111.9° | 110.8° |
| C20 | C21 | C26 | 101.9° | 102.4° |
| C20 | C21 | H21 | 115.1° | 110.9° |
| C23 | C20 | H20 | 109.3° | 110.4° |
| C20 | C23 | C25 | 109.8° | 109.6° |
| C20 | C23 | C40 | 128.4° | 130.6° |
| O22 | C21 | C26 | 115.3° | 111.0° |
| O22 | C21 | H21 | 101.6° | 110.7° |
| C21 | O22 | HO22 | 111.9° | 106.8° |
| C26 | C21 | H21 | 111.7° | 110.8° |
| C21 | C26 | C25 | 101.0° | 105.2° |
| C21 | C26 | H261 | 115.4° | 110.3° |
| C21 | C26 | H262 | 115.4° | 110.2° |
| C25 | C23 | C40 | 121.7° | 119.8° |
| C23 | C25 | C26 | 110.6° | 109.8° |
| C23 | C25 | C37 | 121.6° | 119.8° |
| C23 | C40 | C39 | 117.3° | 120.3° |
| C23 | C40 | H40 | 120.4° | 119.8° |
| C26 | C25 | C37 | 127.8° | 130.4° |
| C25 | C26 | H261 | 115.5° | 110.3° |
| C25 | C26 | H262 | 115.5° | 110.4° |
| C25 | C37 | C38 | 116.8° | 120.2° |
| C25 | C37 | H37 | 122.0° | 119.9° |
| H261 | C26 | H262 | 95.0° | 110.4° |
| O36 | C30 | N86 | 133.4° | 120.0° |
| C30 | N86 | C71 | 122.7° | 120.0° |
| C30 | N86 | HN86 | 112.6° | 120.0° |
| C33 | C31 | H311 | 110.5° | 109.5° |
| C33 | C31 | H312 | 110.5° | 109.5° |
| C31 | C33 | C45 | 121.8° | 120.0° |
| C31 | C33 | C49 | 118.6° | 120.0° |
| H311 | C31 | H312 | 99.7° | 109.4° |
| C45 | C33 | C49 | 119.6° | 120.0° |
| C33 | C45 | C46 | 121.0° | 120.0° |
| C33 | C45 | H45 | 119.6° | 120.0° |
| C33 | C49 | C48 | 120.6° | 120.0° |
| C33 | C49 | H49 | 119.0° | 120.0° |
| C38 | C37 | H37 | 121.2° | 119.9° |
| C37 | C38 | C39 | 121.0° | 119.9° |
| C37 | C38 | H38 | 119.7° | 120.1° |
| C39 | C38 | H38 | 119.3° | 120.0° |
| C38 | C39 | C40 | 121.6° | 119.9° |
| C38 | C39 | H39 | 118.8° | 120.1° |
| C40 | C39 | H39 | 119.7° | 120.0° |
| C39 | C40 | H40 | 122.3° | 119.9° |
| C46 | C45 | H45 | 119.3° | 120.0° |
| C45 | C46 | C47 | 118.1° | 120.0° |
| C45 | C46 | H46 | 120.6° | 120.0° |
| C47 | C46 | H46 | 121.3° | 120.0° |
| C46 | C47 | C48 | 120.9° | 120.0° |
| C46 | C47 | H47 | 120.3° | 120.0° |
| C48 | C47 | H47 | 118.8° | 120.0° |
| C47 | C48 | C49 | 119.8° | 120.0° |
| C47 | C48 | H48 | 119.8° | 120.0° |
| C49 | C48 | H48 | 120.4° | 120.0° |
| C48 | C49 | H49 | 120.4° | 120.0° |
| C56 | C55 | H55 | 119.3° | 120.0° |
| C55 | C56 | C57 | 117.1° | 120.0° |
| C55 | C56 | H56 | 120.8° | 120.0° |
| C57 | C56 | H56 | 122.1° | 120.0° |
| C56 | C57 | C58 | 121.1° | 120.0° |
| C56 | C57 | H57 | 120.0° | 120.0° |
| C58 | C57 | H57 | 118.8° | 120.0° |
| C57 | C58 | C59 | 121.2° | 120.0° |
| C57 | C58 | H58 | 119.2° | 120.0° |
| C59 | C58 | H58 | 119.6° | 120.0° |
| C58 | C59 | H59 | 121.3° | 119.9° |
| C69 | C68 | C76 | 103.2° | 105.2° |
| C69 | C68 | H681 | 114.6° | 110.3° |
| C69 | C68 | H682 | 114.6° | 110.3° |
| C68 | C69 | O70 | 114.3° | 111.0° |
| C68 | C69 | C71 | 102.9° | 102.4° |
| C68 | C69 | H69 | 112.6° | 110.8° |
| C76 | C68 | H681 | 114.6° | 110.3° |
| C76 | C68 | H682 | 114.5° | 110.3° |
| C68 | C76 | C73 | 106.6° | 109.8° |
| C68 | C76 | C80 | 127.3° | 130.4° |
| H681 | C68 | H682 | 95.9° | 110.3° |
| O70 | C69 | C71 | 114.6° | 110.8° |
| O70 | C69 | H69 | 100.5° | 110.8° |
| C69 | O70 | HO70 | 114.3° | 106.8° |
| C71 | C69 | H69 | 112.3° | 110.8° |
| C69 | C71 | C73 | 99.5° | 105.3° |
| C69 | C71 | N86 | 111.3° | 110.3° |
| C69 | C71 | H71 | 116.1° | 110.3° |
| C73 | C71 | N86 | 113.4° | 110.3° |
| C73 | C71 | H71 | 114.1° | 110.3° |
| C71 | C73 | C76 | 114.4° | 109.7° |
| C71 | C73 | C77 | 127.6° | 130.5° |
| N86 | C71 | H71 | 103.0° | 110.3° |
| C71 | N86 | HN86 | 124.7° | 120.0° |
| C76 | C73 | C77 | 118.0° | 119.8° |
| C73 | C76 | C80 | 126.1° | 119.9° |
| C73 | C77 | C78 | 118.3° | 120.2° |
| C73 | C77 | H77 | 121.7° | 119.8° |
| C76 | C80 | C79 | 114.6° | 120.2° |
| C76 | C80 | H80 | 123.5° | 119.9° |
| C78 | C77 | H77 | 120.0° | 119.9° |
| C77 | C78 | C79 | 123.6° | 120.0° |
| C77 | C78 | H78 | 116.4° | 120.0° |
| C79 | C78 | H78 | 120.0° | 120.0° |
| C78 | C79 | C80 | 119.4° | 119.9° |
| C78 | C79 | H79 | 121.0° | 120.1° |
| C80 | C79 | H79 | 119.6° | 120.0° |
| C79 | C80 | H80 | 121.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | C4 | 120.6° | 120.0° |
| O2 | C1 | C3 | H1 | 115.0° | 120.0° |
| O2 | C1 | C4 | H1 | 116.0° | 120.1° |
| O2 | C1 | C3 | C9 | 16.8° | 66.9° |
| O2 | C1 | C3 | H31 | 108.5° | 53.2° |
| O2 | C1 | C3 | H32 | 142.1° | 173.2° |
| O2 | C1 | C4 | C6 | 105.5° | 65.0° |
| O2 | C1 | C4 | H41 | 19.8° | 175.0° |
| O2 | C1 | C4 | H42 | 129.2° | 55.0° |
| C3 | C1 | C4 | H1 | 114.7° | 120.0° |
| C3 | C1 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C3 | C9 | H31 | 125.3° | 120.0° |
| C1 | C3 | C9 | H32 | 125.2° | 120.0° |
| C1 | C3 | H31 | H32 | 112.1° | 120.0° |
| C3 | C1 | C4 | C6 | 125.2° | 175.0° |
| C3 | C1 | C4 | H41 | 109.6° | 55.0° |
| C3 | C1 | C4 | H42 | 0.1° | 65.0° |
| C1 | C3 | C9 | C30 | 102.8° | 172.1° |
| C1 | C3 | C9 | C31 | 148.1° | 68.0° |
| C1 | C3 | C9 | H9 | 21.8° | 52.0° |
| C4 | C1 | O2 | HO2 | 58.3° | 59.9° |
| C4 | C1 | C3 | C9 | 103.8° | 173.2° |
| C4 | C1 | C3 | H31 | 130.9° | 66.8° |
| C4 | C1 | C3 | H32 | 21.5° | 53.2° |
| C1 | C4 | C6 | H41 | 125.3° | 120.0° |
| C1 | C4 | C6 | H42 | 125.3° | 120.0° |
| C1 | C4 | H41 | H42 | 120.0° | 120.1° |
| C1 | C4 | C6 | C12 | 171.5° | 65.0° |
| C1 | C4 | C6 | C13 | 67.7° | 175.0° |
| C1 | C4 | C6 | H6 | 49.6° | 55.0° |
| H1 | C1 | O2 | HO2 | 66.3° | 180.0° |
| H1 | C1 | C3 | C9 | 131.8° | 53.2° |
| H1 | C1 | C3 | H31 | 6.5° | 173.2° |
| H1 | C1 | C3 | H32 | 103.0° | 66.8° |
| H1 | C1 | C4 | C6 | 10.5° | 55.0° |
| H1 | C1 | C4 | H41 | 135.8° | 64.9° |
| H1 | C1 | C4 | H42 | 114.7° | 175.0° |
| C9 | C3 | H31 | H32 | 112.1° | 120.0° |
| C3 | C9 | C30 | C31 | 109.6° | 119.9° |
| C3 | C9 | C30 | H9 | 124.3° | 120.1° |
| C3 | C9 | C31 | H9 | 123.6° | 120.0° |
| C3 | C9 | C30 | O36 | 28.5° | 27.6° |
| C3 | C9 | C30 | N86 | 149.5° | 152.4° |
| C3 | C9 | C31 | C33 | 162.3° | 176.3° |
| C3 | C9 | C31 | H311 | 72.5° | 56.3° |
| C3 | C9 | C31 | H312 | 37.0° | 63.6° |
| H31 | C3 | C9 | C30 | 131.9° | 67.9° |
| H31 | C3 | C9 | C31 | 22.8° | 52.0° |
| H31 | C3 | C9 | H9 | 103.5° | 172.0° |
| H32 | C3 | C9 | C30 | 22.5° | 52.1° |
| H32 | C3 | C9 | C31 | 86.7° | 172.1° |
| H32 | C3 | C9 | H9 | 147.1° | 67.9° |
| C6 | C4 | H41 | H42 | 119.9° | 119.9° |
| C4 | C6 | C12 | C13 | 122.4° | 120.0° |
| C4 | C6 | C12 | H6 | 120.3° | 120.0° |
| C4 | C6 | C13 | H6 | 120.3° | 120.1° |
| C4 | C6 | C12 | C16 | 168.4° | 173.8° |
| C4 | C6 | C12 | H121 | 66.4° | 53.8° |
| C4 | C6 | C12 | H122 | 43.1° | 66.2° |
| C4 | C6 | C13 | O15 | 38.5° | 35.5° |
| C4 | C6 | C13 | N19 | 141.9° | 144.5° |
| H41 | C4 | C6 | C12 | 46.2° | 55.0° |
| H41 | C4 | C6 | C13 | 167.1° | 65.0° |
| H41 | C4 | C6 | H6 | 75.6° | 175.0° |
| H42 | C4 | C6 | C12 | 63.2° | 175.0° |
| H42 | C4 | C6 | C13 | 57.6° | 55.0° |
| H42 | C4 | C6 | H6 | 174.9° | 65.1° |
| C12 | C6 | C13 | H6 | 121.8° | 119.9° |
| C6 | C12 | C16 | H121 | 125.3° | 120.0° |
| C6 | C12 | C16 | H122 | 125.3° | 120.0° |
| C6 | C12 | H121 | H122 | 118.0° | 119.9° |
| C12 | C6 | C13 | O15 | 79.3° | 84.5° |
| C12 | C6 | C13 | N19 | 100.3° | 95.5° |
| C6 | C12 | C16 | C55 | 78.0° | 86.3° |
| C6 | C12 | C16 | C59 | 98.9° | 94.0° |
| C13 | C6 | C12 | C16 | 46.0° | 66.2° |
| C13 | C6 | C12 | H121 | 171.3° | 173.8° |
| C13 | C6 | C12 | H122 | 79.3° | 53.9° |
| C6 | C13 | O15 | N19 | 179.6° | 180.0° |
| C6 | C13 | N19 | C20 | 175.3° | 174.9° |
| C6 | C13 | N19 | HN19 | 4.6° | 5.2° |
| H6 | C6 | C12 | C16 | 71.3° | 53.8° |
| H6 | C6 | C12 | H121 | 54.0° | 66.2° |
| H6 | C6 | C12 | H122 | 163.4° | 173.8° |
| H6 | C6 | C13 | O15 | 158.8° | 155.6° |
| H6 | C6 | C13 | N19 | 21.5° | 24.4° |
| C30 | C9 | C31 | H9 | 123.9° | 120.0° |
| C9 | C30 | O36 | N86 | 177.5° | 180.0° |
| C30 | C9 | C31 | C33 | 49.8° | 63.7° |
| C30 | C9 | C31 | H311 | 175.0° | 176.3° |
| C30 | C9 | C31 | H312 | 75.5° | 56.3° |
| C9 | C30 | N86 | C71 | 176.8° | 175.4° |
| C9 | C30 | N86 | HN86 | 3.2° | 4.6° |
| C31 | C9 | C30 | O36 | 81.0° | 92.3° |
| C31 | C9 | C30 | N86 | 100.9° | 87.7° |
| C9 | C31 | C33 | H311 | 125.3° | 120.0° |
| C9 | C31 | C33 | H312 | 125.3° | 120.1° |
| C9 | C31 | H311 | H312 | 116.4° | 120.0° |
| C9 | C31 | C33 | C45 | 107.2° | 88.1° |
| C9 | C31 | C33 | C49 | 73.5° | 92.1° |
| H9 | C9 | C30 | O36 | 152.8° | 147.7° |
| H9 | C9 | C30 | N86 | 25.3° | 32.3° |
| H9 | C9 | C31 | C33 | 74.1° | 56.3° |
| H9 | C9 | C31 | H311 | 51.1° | 63.7° |
| H9 | C9 | C31 | H312 | 160.6° | 176.4° |
| C16 | C12 | H121 | H122 | 117.9° | 120.1° |
| C12 | C16 | C55 | C59 | 176.8° | 179.7° |
| C12 | C16 | C55 | C56 | 179.2° | 180.0° |
| C12 | C16 | C55 | H55 | 0.8° | 0.1° |
| C12 | C16 | C59 | C58 | 178.6° | 179.8° |
| C12 | C16 | C59 | H59 | 1.5° | 0.2° |
| H121 | C12 | C16 | C55 | 47.3° | 33.7° |
| H121 | C12 | C16 | C59 | 135.8° | 146.0° |
| H122 | C12 | C16 | C55 | 156.7° | 153.7° |
| H122 | C12 | C16 | C59 | 26.4° | 25.9° |
| O15 | C13 | N19 | C20 | 4.3° | 5.1° |
| O15 | C13 | N19 | HN19 | 175.8° | 174.8° |
| C13 | N19 | C20 | HN19 | 179.9° | 180.0° |
| C13 | N19 | C20 | C21 | 148.3° | 154.7° |
| C13 | N19 | C20 | C23 | 97.1° | 89.4° |
| C13 | N19 | C20 | H20 | 22.7° | 32.6° |
| C16 | C55 | C56 | H55 | 180.0° | 180.0° |
| C16 | C55 | C56 | C57 | 0.6° | 0.0° |
| C16 | C55 | C56 | H56 | 179.4° | 179.9° |
| C55 | C16 | C59 | C58 | 1.6° | 0.5° |
| C55 | C16 | C59 | H59 | 178.4° | 179.9° |
| C59 | C16 | C55 | C56 | 2.4° | 0.3° |
| C59 | C16 | C55 | H55 | 177.7° | 179.7° |
| C16 | C59 | C58 | C57 | 0.7° | 0.4° |
| C16 | C59 | C58 | H59 | 180.0° | 179.6° |
| C16 | C59 | C58 | H58 | 179.3° | 179.7° |
| N19 | C20 | C21 | C23 | 124.4° | 118.9° |
| N19 | C20 | C21 | H20 | 116.1° | 122.0° |
| N19 | C20 | C23 | H20 | 116.3° | 122.0° |
| N19 | C20 | C21 | O22 | 36.8° | 26.9° |
| N19 | C20 | C21 | C26 | 160.6° | 145.3° |
| N19 | C20 | C21 | H21 | 78.4° | 96.6° |
| N19 | C20 | C23 | C25 | 141.3° | 136.1° |
| N19 | C20 | C23 | C40 | 39.3° | 43.8° |
| HN19 | N19 | C20 | C21 | 31.7° | 25.2° |
| HN19 | N19 | C20 | C23 | 82.9° | 90.6° |
| HN19 | N19 | C20 | H20 | 157.2° | 147.3° |
| C21 | C20 | C23 | H20 | 125.5° | 119.1° |
| C20 | C21 | O22 | C26 | 115.8° | 113.0° |
| C20 | C21 | O22 | H21 | 123.3° | 123.5° |
| C20 | C21 | C26 | H21 | 123.3° | 118.2° |
| C20 | C21 | O22 | HO22 | 179.9° | 180.0° |
| C21 | C20 | C23 | C25 | 23.1° | 17.1° |
| C21 | C20 | C23 | C40 | 157.5° | 162.7° |
| C20 | C21 | C26 | C25 | 35.8° | 26.4° |
| C20 | C21 | C26 | H261 | 161.1° | 145.3° |
| C20 | C21 | C26 | H262 | 89.5° | 92.6° |
| C23 | C20 | C21 | O22 | 87.5° | 92.1° |
| C23 | C20 | C21 | C26 | 36.2° | 26.3° |
| C23 | C20 | C21 | H21 | 157.2° | 144.5° |
| C20 | C23 | C25 | C40 | 179.5° | 179.9° |
| C20 | C23 | C25 | C26 | 0.1° | 0.1° |
| C20 | C23 | C25 | C37 | 179.7° | 180.0° |
| C20 | C23 | C40 | C39 | 179.5° | 179.9° |
| C20 | C23 | C40 | H40 | 0.5° | 0.1° |
| H20 | C20 | C21 | O22 | 152.9° | 148.9° |
| H20 | C20 | C21 | C26 | 83.3° | 92.7° |
| H20 | C20 | C21 | H21 | 37.7° | 25.5° |
| H20 | C20 | C23 | C25 | 102.4° | 101.9° |
| H20 | C20 | C23 | C40 | 77.0° | 78.2° |
| O22 | C21 | C26 | H21 | 115.2° | 123.5° |
| O22 | C21 | C26 | C25 | 85.6° | 91.9° |
| O22 | C21 | C26 | H261 | 39.7° | 27.0° |
| O22 | C21 | C26 | H262 | 149.1° | 149.1° |
| C26 | C21 | O22 | HO22 | 64.3° | 66.9° |
| C21 | C26 | C25 | C23 | 23.5° | 17.3° |
| C21 | C26 | C25 | H261 | 125.3° | 118.9° |
| C21 | C26 | C25 | H262 | 125.2° | 118.9° |
| C21 | C26 | C25 | C37 | 156.4° | 162.9° |
| C21 | C26 | H261 | H262 | 121.2° | 122.0° |
| H21 | C21 | O22 | HO22 | 56.7° | 56.5° |
| H21 | C21 | C26 | C25 | 159.2° | 144.6° |
| H21 | C21 | C26 | H261 | 75.5° | 96.5° |
| H21 | C21 | C26 | H262 | 33.9° | 25.6° |
| C23 | C25 | C26 | C37 | 179.9° | 179.9° |
| C23 | C25 | C26 | H261 | 148.7° | 136.1° |
| C23 | C25 | C26 | H262 | 101.8° | 101.6° |
| C23 | C25 | C37 | C38 | 1.0° | 0.1° |
| C23 | C25 | C37 | H37 | 179.0° | 179.9° |
| C25 | C23 | C40 | C39 | 1.1° | 0.1° |
| C25 | C23 | C40 | H40 | 178.9° | 179.9° |
| C40 | C23 | C25 | C26 | 179.3° | 180.0° |
| C40 | C23 | C25 | C37 | 0.8° | 0.1° |
| C23 | C40 | C39 | C38 | 1.8° | 0.0° |
| C23 | C40 | C39 | H40 | 180.0° | 179.9° |
| C23 | C40 | C39 | H39 | 178.3° | 180.0° |
| C25 | C26 | H261 | H262 | 121.3° | 122.2° |
| C26 | C25 | C37 | C38 | 179.1° | 180.0° |
| C26 | C25 | C37 | H37 | 0.9° | 0.1° |
| C37 | C25 | C26 | H261 | 31.2° | 44.0° |
| C37 | C25 | C26 | H262 | 78.4° | 78.3° |
| C25 | C37 | C38 | H37 | 180.0° | 180.0° |
| C25 | C37 | C38 | C39 | 1.7° | 0.0° |
| C25 | C37 | C38 | H38 | 178.3° | 179.9° |
| O36 | C30 | N86 | C71 | 5.7° | 4.6° |
| O36 | C30 | N86 | HN86 | 174.3° | 175.4° |
| C30 | N86 | C71 | C69 | 159.5° | 152.4° |
| C30 | N86 | C71 | C73 | 89.3° | 91.7° |
| C30 | N86 | C71 | HN86 | 180.0° | 180.0° |
| C30 | N86 | C71 | H71 | 34.4° | 30.4° |
| C33 | C31 | H311 | H312 | 116.4° | 120.0° |
| C31 | C33 | C45 | C49 | 179.3° | 179.8° |
| C31 | C33 | C45 | C46 | 177.7° | 180.0° |
| C31 | C33 | C45 | H45 | 2.4° | 0.1° |
| C31 | C33 | C49 | C48 | 179.7° | 179.8° |
| C31 | C33 | C49 | H49 | 0.3° | 0.2° |
| H311 | C31 | C33 | C45 | 127.5° | 31.9° |
| H311 | C31 | C33 | C49 | 51.8° | 147.9° |
| H312 | C31 | C33 | C45 | 18.0° | 151.8° |
| H312 | C31 | C33 | C49 | 161.2° | 28.0° |
| C33 | C45 | C46 | H45 | 180.0° | 180.0° |
| C33 | C45 | C46 | C47 | 1.9° | 0.0° |
| C33 | C45 | C46 | H46 | 178.1° | 180.0° |
| C45 | C33 | C49 | C48 | 0.4° | 0.4° |
| C45 | C33 | C49 | H49 | 179.6° | 180.0° |
| C49 | C33 | C45 | C46 | 1.6° | 0.2° |
| C49 | C33 | C45 | H45 | 178.3° | 179.7° |
| C33 | C49 | C48 | C47 | 2.1° | 0.4° |
| C33 | C49 | C48 | H49 | 180.0° | 179.6° |
| C33 | C49 | C48 | H48 | 177.9° | 179.7° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 2.1° | 0.0° |
| C37 | C38 | C39 | H39 | 177.9° | 180.0° |
| H37 | C37 | C38 | C39 | 178.3° | 180.0° |
| H37 | C37 | C38 | H38 | 1.7° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | H40 | 178.2° | 180.0° |
| H38 | C38 | C39 | C40 | 177.8° | 180.0° |
| H38 | C38 | C39 | H39 | 2.1° | 0.0° |
| H39 | C39 | C40 | H40 | 1.7° | 0.0° |
| C45 | C46 | C47 | H46 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 0.2° | 0.0° |
| C45 | C46 | C47 | H47 | 179.7° | 180.0° |
| H45 | C45 | C46 | C47 | 178.0° | 180.0° |
| H45 | C45 | C46 | H46 | 1.9° | 0.0° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 1.7° | 0.2° |
| C46 | C47 | C48 | H48 | 178.2° | 180.0° |
| H46 | C46 | C47 | C48 | 179.8° | 180.0° |
| H46 | C46 | C47 | H47 | 0.2° | 0.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.8° |
| C47 | C48 | C49 | H49 | 178.0° | 180.0° |
| H47 | C47 | C48 | C49 | 178.3° | 179.8° |
| H47 | C47 | C48 | H48 | 1.8° | 0.0° |
| H48 | C48 | C49 | H49 | 2.1° | 0.2° |
| C55 | C56 | C57 | H56 | 180.0° | 179.9° |
| C55 | C56 | C57 | C58 | 1.8° | 0.0° |
| C55 | C56 | C57 | H57 | 178.2° | 180.0° |
| H55 | C55 | C56 | C57 | 179.4° | 180.0° |
| H55 | C55 | C56 | H56 | 0.6° | 0.0° |
| C56 | C57 | C58 | H57 | 180.0° | 180.0° |
| C56 | C57 | C58 | C59 | 2.5° | 0.2° |
| C56 | C57 | C58 | H58 | 177.5° | 180.0° |
| H56 | C56 | C57 | C58 | 178.2° | 180.0° |
| H56 | C56 | C57 | H57 | 1.8° | 0.0° |
| C57 | C58 | C59 | H58 | 180.0° | 179.9° |
| C57 | C58 | C59 | H59 | 179.2° | 180.0° |
| H57 | C57 | C58 | C59 | 177.5° | 179.8° |
| H57 | C57 | C58 | H58 | 2.5° | 0.0° |
| H58 | C58 | C59 | H59 | 0.7° | 0.1° |
| C69 | C68 | C76 | H681 | 125.3° | 118.9° |
| C69 | C68 | C76 | H682 | 125.3° | 118.9° |
| C69 | C68 | H681 | H682 | 120.5° | 122.1° |
| C68 | C69 | O70 | C71 | 118.4° | 113.0° |
| C68 | C69 | O70 | H69 | 120.9° | 123.5° |
| C68 | C69 | C71 | H69 | 121.4° | 118.2° |
| C68 | C69 | O70 | HO70 | 180.0° | 66.9° |
| C68 | C69 | C71 | C73 | 34.4° | 26.3° |
| C68 | C69 | C71 | N86 | 154.2° | 145.3° |
| C68 | C69 | C71 | H71 | 88.4° | 92.7° |
| C69 | C68 | C76 | C73 | 18.8° | 17.3° |
| C69 | C68 | C76 | C80 | 160.0° | 162.8° |
| C76 | C68 | H681 | H682 | 120.4° | 122.1° |
| C76 | C68 | C69 | O70 | 91.0° | 92.0° |
| C76 | C68 | C69 | C71 | 33.9° | 26.3° |
| C76 | C68 | C69 | H69 | 155.1° | 144.6° |
| C68 | C76 | C73 | C71 | 4.0° | 0.1° |
| C68 | C76 | C73 | C80 | 178.9° | 179.9° |
| C68 | C76 | C73 | C77 | 176.7° | 179.9° |
| C68 | C76 | C80 | C79 | 177.2° | 180.0° |
| C68 | C76 | C80 | H80 | 2.8° | 0.0° |
| H681 | C68 | C69 | O70 | 34.3° | 27.0° |
| H681 | C68 | C69 | C71 | 159.2° | 145.3° |
| H681 | C68 | C69 | H69 | 79.6° | 96.5° |
| H681 | C68 | C76 | C73 | 144.1° | 136.2° |
| H681 | C68 | C76 | C80 | 34.7° | 43.9° |
| H682 | C68 | C69 | O70 | 143.8° | 149.1° |
| H682 | C68 | C69 | C71 | 91.3° | 92.6° |
| H682 | C68 | C69 | H69 | 29.8° | 25.6° |
| H682 | C68 | C76 | C73 | 106.5° | 101.7° |
| H682 | C68 | C76 | C80 | 74.7° | 78.2° |
| O70 | C69 | C71 | H69 | 113.9° | 123.4° |
| O70 | C69 | C71 | C73 | 90.2° | 92.1° |
| O70 | C69 | C71 | N86 | 29.6° | 26.9° |
| O70 | C69 | C71 | H71 | 146.9° | 148.9° |
| C71 | C69 | O70 | HO70 | 61.5° | 180.0° |
| C69 | C71 | C73 | N86 | 118.3° | 119.0° |
| C69 | C71 | C73 | H71 | 124.3° | 119.0° |
| C69 | C71 | N86 | H71 | 125.1° | 122.0° |
| C69 | C71 | C73 | C76 | 25.4° | 17.1° |
| C69 | C71 | C73 | C77 | 155.5° | 162.7° |
| C69 | C71 | N86 | HN86 | 20.5° | 27.5° |
| H69 | C69 | O70 | HO70 | 59.1° | 56.6° |
| H69 | C69 | C71 | C73 | 155.9° | 144.5° |
| H69 | C69 | C71 | N86 | 84.3° | 96.5° |
| H69 | C69 | C71 | H71 | 33.0° | 25.5° |
| C73 | C71 | N86 | H71 | 123.8° | 122.1° |
| C71 | C73 | C76 | C77 | 179.2° | 179.7° |
| C71 | C73 | C76 | C80 | 177.1° | 179.9° |
| C71 | C73 | C77 | C78 | 178.1° | 179.9° |
| C71 | C73 | C77 | H77 | 1.9° | 0.3° |
| C73 | C71 | N86 | HN86 | 90.7° | 88.3° |
| N86 | C71 | C73 | C76 | 143.6° | 136.0° |
| N86 | C71 | C73 | C77 | 37.2° | 43.7° |
| H71 | C71 | C73 | C76 | 98.9° | 101.9° |
| H71 | C71 | C73 | C77 | 80.2° | 78.4° |
| H71 | C71 | N86 | HN86 | 145.6° | 149.6° |
| C76 | C73 | C77 | C78 | 1.0° | 0.2° |
| C76 | C73 | C77 | H77 | 179.0° | 179.9° |
| C73 | C76 | C80 | C79 | 1.4° | 0.1° |
| C73 | C76 | C80 | H80 | 178.6° | 179.9° |
| C77 | C73 | C76 | C80 | 2.1° | 0.2° |
| C73 | C77 | C78 | H77 | 180.0° | 179.8° |
| C73 | C77 | C78 | C79 | 0.6° | 0.2° |
| C73 | C77 | C78 | H78 | 179.5° | 180.0° |
| C76 | C80 | C79 | C78 | 0.3° | 0.0° |
| C76 | C80 | C79 | H80 | 180.0° | 179.9° |
| C76 | C80 | C79 | H79 | 179.7° | 180.0° |
| C77 | C78 | C79 | H78 | 179.9° | 179.9° |
| C77 | C78 | C79 | C80 | 1.3° | 0.0° |
| C77 | C78 | C79 | H79 | 178.7° | 179.9° |
| H77 | C77 | C78 | C79 | 179.4° | 180.0° |
| H77 | C77 | C78 | H78 | 0.6° | 0.2° |
| C78 | C79 | C80 | H79 | 180.0° | 180.0° |
| C78 | C79 | C80 | H80 | 179.7° | 179.9° |
| H78 | C78 | C79 | C80 | 178.8° | 179.9° |
| H78 | C78 | C79 | H79 | 1.3° | 0.1° |
| H79 | C79 | C80 | H80 | 0.3° | 0.1° |
