ECT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| C1 | O27 | sing | 1.44Å | 1.41Å | |
| C1 | H11A | sing | 1.10Å | 1.09Å | |
| C1 | H12A | sing | 1.09Å | 1.09Å | |
| C2 | C3 | sing | 1.52Å | 1.54Å | |
| C2 | N22 | sing | 1.49Å | 1.50Å | |
| C2 | H2 | sing | 1.10Å | 1.09Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.37Å | |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O5 | C6 | sing | 1.44Å | 1.44Å | |
| C6 | O7 | sing | 1.44Å | 1.44Å | |
| C6 | H61 | sing | 1.10Å | 1.09Å | |
| C6 | H62 | sing | 1.10Å | 1.09Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.49Å | 1.52Å | |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H11 | sing | 1.10Å | 1.09Å | |
| C10 | H12 | sing | 1.10Å | 1.09Å | |
| C10 | H13 | sing | 1.10Å | 1.09Å | |
| C14 | O15 | sing | 1.37Å | 1.39Å | |
| C14 | C19 | doub | 1.41Å | 1.42Å | Aromatic |
| O15 | C16 | sing | 1.40Å | 1.38Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.50Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.09Å | |
| C18 | H182 | sing | 1.09Å | 1.09Å | |
| C18 | H183 | sing | 1.09Å | 1.09Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.57Å | 1.55Å | |
| C20 | S | sing | 1.86Å | 1.83Å | |
| C20 | H20 | sing | 1.10Å | 1.09Å | |
| C21 | N22 | sing | 1.48Å | 1.50Å | |
| C21 | C44 | sing | 1.58Å | 1.56Å | |
| C21 | H21 | sing | 1.11Å | 1.09Å | |
| N22 | C40 | sing | 1.48Å | 1.50Å | |
| S | C23 | sing | 1.84Å | 1.84Å | |
| C23 | C24 | sing | 1.57Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.09Å | |
| C23 | H232 | sing | 1.10Å | 1.08Å | |
| C24 | C25 | sing | 1.54Å | 1.56Å | |
| C24 | C28 | sing | 1.54Å | 1.55Å | |
| C24 | N39 | sing | 1.48Å | 1.50Å | |
| C25 | O26 | doub | 1.23Å | 1.24Å | |
| C25 | O27 | sing | 1.37Å | 1.39Å | |
| C28 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| C28 | C36 | sing | 1.41Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | O31 | sing | 1.36Å | 1.38Å | |
| C30 | C33 | doub | 1.39Å | 1.42Å | Aromatic |
| O31 | C32 | sing | 1.43Å | 1.42Å | |
| C32 | H321 | sing | 1.09Å | 1.09Å | |
| C32 | H322 | sing | 1.09Å | 1.09Å | |
| C32 | H323 | sing | 1.09Å | 1.09Å | |
| C33 | O34 | sing | 1.36Å | 1.37Å | |
| C33 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| O34 | H34 | sing | 0.97Å | 0.99Å | |
| C35 | C36 | doub | 1.40Å | 1.41Å | Aromatic |
| C35 | H35 | sing | 1.09Å | 1.08Å | |
| C36 | C37 | sing | 1.51Å | 1.52Å | |
| C37 | C38 | sing | 1.52Å | 1.53Å | |
| C37 | H371 | sing | 1.10Å | 1.09Å | |
| C37 | H372 | sing | 1.10Å | 1.09Å | |
| C38 | N39 | sing | 1.46Å | 1.48Å | |
| C38 | H381 | sing | 1.10Å | 1.09Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| N39 | H39 | sing | 1.02Å | 1.02Å | |
| C40 | O40 | sing | 1.44Å | 1.48Å | |
| C40 | C41 | sing | 1.55Å | 1.55Å | |
| C40 | H40 | sing | 1.10Å | 1.09Å | |
| O40 | H42 | sing | 0.97Å | 0.95Å | |
| C41 | N42 | sing | 1.47Å | 1.49Å | |
| C41 | C54 | sing | 1.55Å | 1.55Å | |
| C41 | H41 | sing | 1.10Å | 1.09Å | |
| N42 | C43 | sing | 1.46Å | 1.49Å | |
| N42 | C44 | sing | 1.48Å | 1.49Å | |
| C43 | H431 | sing | 1.09Å | 1.09Å | |
| C43 | H432 | sing | 1.09Å | 1.09Å | |
| C43 | H433 | sing | 1.09Å | 1.09Å | |
| C44 | C45 | sing | 1.51Å | 1.53Å | |
| C44 | H44 | sing | 1.10Å | 1.08Å | |
| C45 | C46 | doub | 1.40Å | 1.42Å | Aromatic |
| C45 | C53 | sing | 1.40Å | 1.41Å | Aromatic |
| C46 | O47 | sing | 1.37Å | 1.37Å | |
| C46 | C47 | sing | 1.39Å | 1.42Å | Aromatic |
| O47 | H47 | sing | 0.97Å | 0.97Å | |
| C47 | O48 | sing | 1.36Å | 1.38Å | |
| C47 | C50 | doub | 1.39Å | 1.42Å | Aromatic |
| O48 | C49 | sing | 1.42Å | 1.42Å | |
| C49 | H491 | sing | 1.09Å | 1.09Å | |
| C49 | H492 | sing | 1.09Å | 1.09Å | |
| C49 | H493 | sing | 1.09Å | 1.09Å | |
| C50 | C51 | sing | 1.49Å | 1.52Å | |
| C50 | C52 | sing | 1.39Å | 1.41Å | Aromatic |
| C51 | H511 | sing | 1.10Å | 1.09Å | |
| C51 | H512 | sing | 1.10Å | 1.09Å | |
| C51 | H513 | sing | 1.10Å | 1.09Å | |
| C52 | C53 | doub | 1.40Å | 1.41Å | Aromatic |
| C52 | H52 | sing | 1.09Å | 1.08Å | |
| C53 | C54 | sing | 1.51Å | 1.52Å | |
| C54 | H541 | sing | 1.10Å | 1.09Å | |
| C54 | H542 | sing | 1.10Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O27 | 111.0° | 110.1° |
| C2 | C1 | H11A | 111.6° | 111.5° |
| C2 | C1 | H12A | 107.9° | 110.8° |
| C1 | C2 | C3 | 113.7° | 111.2° |
| C1 | C2 | N22 | 110.6° | 109.3° |
| C1 | C2 | H2 | 105.0° | 106.9° |
| O27 | C1 | H11A | 110.5° | 111.0° |
| O27 | C1 | H12A | 108.3° | 107.1° |
| C1 | O27 | C25 | 122.4° | 118.1° |
| H11A | C1 | H12A | 107.5° | 106.2° |
| C3 | C2 | N22 | 115.0° | 115.6° |
| C3 | C2 | H2 | 104.2° | 104.7° |
| C2 | C3 | C4 | 120.0° | 121.8° |
| C2 | C3 | C19 | 122.6° | 121.2° |
| N22 | C2 | H2 | 107.4° | 108.6° |
| C2 | N22 | C21 | 115.9° | 114.6° |
| C2 | N22 | C40 | 112.1° | 111.7° |
| C4 | C3 | C19 | 117.4° | 117.0° |
| C3 | C4 | O5 | 126.9° | 126.1° |
| C3 | C4 | C8 | 122.0° | 122.2° |
| C3 | C19 | C14 | 121.0° | 120.4° |
| C3 | C19 | C20 | 118.7° | 118.9° |
| O5 | C4 | C8 | 111.0° | 111.7° |
| C4 | O5 | C6 | 102.2° | 101.4° |
| C4 | C8 | O7 | 111.3° | 112.6° |
| C4 | C8 | C9 | 121.4° | 121.9° |
| O5 | C6 | O7 | 110.8° | 113.3° |
| O5 | C6 | H61 | 110.1° | 108.7° |
| O5 | C6 | H62 | 108.4° | 108.7° |
| O7 | C6 | H61 | 110.9° | 108.7° |
| O7 | C6 | H62 | 108.8° | 108.7° |
| C6 | O7 | C8 | 101.7° | 101.0° |
| H61 | C6 | H62 | 107.7° | 108.7° |
| O7 | C8 | C9 | 127.2° | 125.5° |
| C8 | C9 | C10 | 121.1° | 120.9° |
| C8 | C9 | C14 | 118.0° | 117.6° |
| C10 | C9 | C14 | 120.9° | 121.5° |
| C9 | C10 | H11 | 110.6° | 110.5° |
| C9 | C10 | H12 | 109.3° | 111.4° |
| C9 | C10 | H13 | 109.4° | 111.4° |
| C9 | C14 | O15 | 120.6° | 118.9° |
| C9 | C14 | C19 | 120.2° | 121.0° |
| H11 | C10 | H12 | 109.5° | 108.4° |
| H11 | C10 | H13 | 108.7° | 108.4° |
| H12 | C10 | H13 | 109.3° | 106.7° |
| O15 | C14 | C19 | 119.1° | 120.1° |
| C14 | O15 | C16 | 124.1° | 113.9° |
| C14 | C19 | C20 | 120.3° | 120.7° |
| O15 | C16 | O17 | 124.2° | 126.0° |
| O15 | C16 | C18 | 114.0° | 109.8° |
| O17 | C16 | C18 | 121.8° | 124.2° |
| C16 | C18 | H181 | 109.3° | 109.8° |
| C16 | C18 | H182 | 109.0° | 109.3° |
| C16 | C18 | H183 | 109.1° | 109.8° |
| H181 | C18 | H182 | 110.4° | 108.5° |
| H181 | C18 | H183 | 109.7° | 110.7° |
| H182 | C18 | H183 | 109.4° | 108.6° |
| C19 | C20 | C21 | 108.0° | 105.7° |
| C19 | C20 | S | 115.1° | 115.0° |
| C19 | C20 | H20 | 105.3° | 108.4° |
| C21 | C20 | S | 117.5° | 113.7° |
| C21 | C20 | H20 | 102.9° | 107.7° |
| C20 | C21 | N22 | 112.0° | 109.9° |
| C20 | C21 | C44 | 115.5° | 116.5° |
| C20 | C21 | H21 | 104.9° | 105.9° |
| S | C20 | H20 | 106.5° | 106.1° |
| C20 | S | C23 | 105.9° | 106.7° |
| N22 | C21 | C44 | 113.9° | 114.1° |
| N22 | C21 | H21 | 103.9° | 106.3° |
| C21 | N22 | C40 | 113.2° | 112.7° |
| C44 | C21 | H21 | 105.2° | 103.1° |
| C21 | C44 | N42 | 109.5° | 106.8° |
| C21 | C44 | C45 | 115.8° | 116.2° |
| C21 | C44 | H44 | 107.0° | 106.8° |
| N22 | C40 | O40 | 118.4° | 113.7° |
| N22 | C40 | C41 | 109.3° | 113.5° |
| N22 | C40 | H40 | 107.0° | 108.5° |
| S | C23 | C24 | 116.5° | 115.7° |
| S | C23 | H231 | 107.8° | 110.0° |
| S | C23 | H232 | 110.5° | 104.9° |
| C24 | C23 | H231 | 107.1° | 111.8° |
| C24 | C23 | H232 | 108.8° | 108.6° |
| C23 | C24 | C25 | 108.5° | 109.8° |
| C23 | C24 | C28 | 113.0° | 109.7° |
| C23 | C24 | N39 | 104.6° | 107.7° |
| H231 | C23 | H232 | 105.6° | 105.1° |
| C25 | C24 | C28 | 108.0° | 109.7° |
| C25 | C24 | N39 | 111.8° | 108.3° |
| C24 | C25 | O26 | 120.9° | 124.4° |
| C24 | C25 | O27 | 112.2° | 110.6° |
| C28 | C24 | N39 | 111.0° | 111.6° |
| C24 | C28 | C29 | 120.9° | 121.2° |
| C24 | C28 | C36 | 120.8° | 120.6° |
| C24 | N39 | C38 | 112.3° | 113.3° |
| C24 | N39 | H39 | 104.4° | 109.4° |
| O26 | C25 | O27 | 121.9° | 124.9° |
| C29 | C28 | C36 | 118.3° | 118.2° |
| C28 | C29 | C30 | 121.7° | 121.2° |
| C28 | C29 | H29 | 119.4° | 121.1° |
| C28 | C36 | C35 | 120.7° | 120.1° |
| C28 | C36 | C37 | 120.6° | 121.0° |
| C30 | C29 | H29 | 118.8° | 117.7° |
| C29 | C30 | O31 | 121.8° | 119.4° |
| C29 | C30 | C33 | 119.0° | 120.0° |
| O31 | C30 | C33 | 119.1° | 120.6° |
| C30 | O31 | C32 | 120.9° | 117.0° |
| C30 | C33 | O34 | 123.3° | 120.7° |
| C30 | C33 | C35 | 119.6° | 119.8° |
| O31 | C32 | H321 | 110.6° | 109.5° |
| O31 | C32 | H322 | 109.0° | 109.5° |
| O31 | C32 | H323 | 109.8° | 109.0° |
| H321 | C32 | H322 | 108.1° | 110.1° |
| H321 | C32 | H323 | 109.9° | 109.4° |
| H322 | C32 | H323 | 109.3° | 109.4° |
| O34 | C33 | C35 | 117.1° | 119.5° |
| C33 | O34 | H34 | 113.5° | 110.2° |
| C33 | C35 | C36 | 120.7° | 120.6° |
| C33 | C35 | H35 | 118.1° | 119.0° |
| C36 | C35 | H35 | 121.2° | 120.3° |
| C35 | C36 | C37 | 118.7° | 118.9° |
| C36 | C37 | C38 | 114.0° | 112.3° |
| C36 | C37 | H371 | 107.5° | 108.3° |
| C36 | C37 | H372 | 109.6° | 109.9° |
| C38 | C37 | H371 | 108.5° | 109.9° |
| C38 | C37 | H372 | 108.8° | 108.7° |
| C37 | C38 | N39 | 110.3° | 109.3° |
| C37 | C38 | H381 | 108.9° | 109.6° |
| C37 | C38 | H382 | 108.8° | 111.1° |
| H371 | C37 | H372 | 108.2° | 107.6° |
| N39 | C38 | H381 | 109.2° | 109.4° |
| N39 | C38 | H382 | 111.4° | 111.0° |
| C38 | N39 | H39 | 109.4° | 109.2° |
| H381 | C38 | H382 | 108.1° | 106.5° |
| O40 | C40 | C41 | 109.4° | 107.2° |
| O40 | C40 | H40 | 104.6° | 105.5° |
| C40 | O40 | H42 | 118.4° | 105.9° |
| C41 | C40 | H40 | 107.7° | 108.0° |
| C40 | C41 | N42 | 108.5° | 107.1° |
| C40 | C41 | C54 | 111.0° | 112.3° |
| C40 | C41 | H41 | 108.0° | 106.4° |
| N42 | C41 | C54 | 114.3° | 114.0° |
| N42 | C41 | H41 | 107.8° | 108.5° |
| C41 | N42 | C43 | 113.3° | 113.6° |
| C41 | N42 | C44 | 107.6° | 109.1° |
| C54 | C41 | H41 | 107.0° | 108.2° |
| C41 | C54 | C53 | 115.9° | 115.3° |
| C41 | C54 | H541 | 107.6° | 107.3° |
| C41 | C54 | H542 | 110.1° | 110.6° |
| C43 | N42 | C44 | 113.3° | 114.2° |
| N42 | C43 | H431 | 109.4° | 110.1° |
| N42 | C43 | H432 | 110.0° | 110.2° |
| N42 | C43 | H433 | 112.8° | 110.3° |
| N42 | C44 | C45 | 109.3° | 110.7° |
| N42 | C44 | H44 | 106.5° | 107.6° |
| H431 | C43 | H432 | 107.6° | 108.8° |
| H431 | C43 | H433 | 108.3° | 108.8° |
| H432 | C43 | H433 | 108.5° | 108.7° |
| C45 | C44 | H44 | 108.3° | 108.4° |
| C44 | C45 | C46 | 121.8° | 121.1° |
| C44 | C45 | C53 | 118.5° | 119.4° |
| C46 | C45 | C53 | 119.7° | 119.5° |
| C45 | C46 | O47 | 119.6° | 120.7° |
| C45 | C46 | C47 | 119.9° | 120.4° |
| C45 | C53 | C52 | 120.1° | 119.6° |
| C45 | C53 | C54 | 119.8° | 120.4° |
| O47 | C46 | C47 | 120.5° | 119.0° |
| C46 | O47 | H47 | 114.4° | 110.0° |
| C46 | C47 | O48 | 120.1° | 119.9° |
| C46 | C47 | C50 | 119.4° | 120.0° |
| O48 | C47 | C50 | 120.5° | 120.1° |
| C47 | O48 | C49 | 117.2° | 117.0° |
| C47 | C50 | C51 | 121.9° | 120.8° |
| C47 | C50 | C52 | 119.9° | 120.1° |
| O48 | C49 | H491 | 108.7° | 109.6° |
| O48 | C49 | H492 | 110.6° | 109.5° |
| O48 | C49 | H493 | 109.7° | 109.0° |
| H491 | C49 | H492 | 108.9° | 110.0° |
| H491 | C49 | H493 | 109.8° | 109.3° |
| H492 | C49 | H493 | 109.1° | 109.4° |
| C51 | C50 | C52 | 118.1° | 119.1° |
| C50 | C51 | H511 | 109.1° | 110.2° |
| C50 | C51 | H512 | 109.1° | 111.2° |
| C50 | C51 | H513 | 111.2° | 111.2° |
| C50 | C52 | C53 | 120.6° | 120.3° |
| C50 | C52 | H52 | 120.4° | 119.2° |
| H511 | C51 | H512 | 109.4° | 108.6° |
| H511 | C51 | H513 | 108.8° | 108.6° |
| H512 | C51 | H513 | 109.2° | 107.0° |
| C53 | C52 | H52 | 119.0° | 120.4° |
| C52 | C53 | C54 | 119.9° | 119.8° |
| C53 | C54 | H541 | 107.7° | 106.5° |
| C53 | C54 | H542 | 108.7° | 109.4° |
| H541 | C54 | H542 | 106.3° | 107.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O27 | H11A | 124.3° | 123.9° |
| C2 | C1 | O27 | H12A | 118.2° | 120.5° |
| C2 | C1 | H11A | H12A | 118.1° | 120.8° |
| C1 | C2 | C3 | N22 | 129.0° | 125.4° |
| C1 | C2 | C3 | H2 | 113.8° | 115.1° |
| C1 | C2 | N22 | H2 | 114.1° | 116.3° |
| C1 | C2 | C3 | C4 | 63.0° | 72.5° |
| C1 | C2 | C3 | C19 | 119.2° | 108.2° |
| C1 | C2 | N22 | C21 | 144.2° | 137.8° |
| C1 | C2 | N22 | C40 | 83.7° | 92.6° |
| C2 | C1 | O27 | C25 | 87.5° | 96.4° |
| O27 | C1 | H11A | H12A | 118.0° | 116.0° |
| O27 | C1 | C2 | C3 | 42.5° | 62.5° |
| O27 | C1 | C2 | N22 | 88.7° | 66.4° |
| O27 | C1 | C2 | H2 | 155.8° | 176.2° |
| C1 | O27 | C25 | C24 | 152.6° | 163.5° |
| C1 | O27 | C25 | O26 | 2.5° | 13.3° |
| H11A | C1 | C2 | C3 | 166.2° | 61.1° |
| H11A | C1 | C2 | N22 | 35.0° | 170.0° |
| H11A | C1 | C2 | H2 | 80.6° | 52.6° |
| H11A | C1 | O27 | C25 | 36.9° | 27.6° |
| H12A | C1 | C2 | C3 | 76.0° | 179.3° |
| H12A | C1 | C2 | N22 | 152.8° | 51.9° |
| H12A | C1 | C2 | H2 | 37.3° | 65.5° |
| H12A | C1 | O27 | C25 | 154.3° | 143.1° |
| C3 | C2 | N22 | H2 | 115.4° | 117.3° |
| C2 | C3 | C4 | C19 | 177.9° | 179.4° |
| C2 | C3 | C4 | O5 | 6.2° | 0.6° |
| C2 | C3 | C4 | C8 | 177.4° | 179.3° |
| C2 | C3 | C19 | C14 | 177.3° | 178.2° |
| C2 | C3 | C19 | C20 | 4.0° | 1.2° |
| C3 | C2 | N22 | C21 | 13.6° | 11.4° |
| C3 | C2 | N22 | C40 | 145.8° | 141.1° |
| N22 | C2 | C3 | C4 | 167.9° | 162.1° |
| N22 | C2 | C3 | C19 | 9.8° | 17.2° |
| C2 | N22 | C21 | C20 | 49.4° | 53.0° |
| C2 | N22 | C21 | C40 | 131.6° | 129.2° |
| C2 | N22 | C21 | C44 | 177.2° | 174.0° |
| C2 | N22 | C21 | H21 | 63.3° | 61.2° |
| C2 | N22 | C40 | O40 | 58.3° | 54.5° |
| C2 | N22 | C40 | C41 | 175.7° | 177.4° |
| C2 | N22 | C40 | H40 | 59.3° | 62.5° |
| H2 | C2 | C3 | C4 | 50.7° | 42.6° |
| H2 | C2 | C3 | C19 | 127.0° | 136.7° |
| H2 | C2 | N22 | C21 | 101.8° | 105.9° |
| H2 | C2 | N22 | C40 | 30.4° | 23.8° |
| C3 | C4 | O5 | C8 | 176.7° | 180.0° |
| C3 | C4 | O5 | C6 | 173.2° | 179.4° |
| C3 | C4 | C8 | O7 | 176.9° | 179.8° |
| C3 | C4 | C8 | C9 | 0.1° | 0.7° |
| C4 | C3 | C19 | C14 | 0.5° | 1.1° |
| C4 | C3 | C19 | C20 | 178.1° | 178.2° |
| C19 | C3 | C4 | O5 | 175.9° | 180.0° |
| C19 | C3 | C4 | C8 | 0.4° | 0.0° |
| C3 | C19 | C14 | C9 | 0.1° | 1.6° |
| C3 | C19 | C14 | O15 | 176.8° | 178.9° |
| C3 | C19 | C14 | C20 | 178.6° | 177.0° |
| C3 | C19 | C20 | C21 | 37.9° | 38.6° |
| C3 | C19 | C20 | S | 95.6° | 87.6° |
| C3 | C19 | C20 | H20 | 147.4° | 153.8° |
| C4 | O5 | C6 | O7 | 16.8° | 0.9° |
| C4 | O5 | C6 | H61 | 139.9° | 121.7° |
| C4 | O5 | C6 | H62 | 102.6° | 120.1° |
| O5 | C4 | C8 | O7 | 0.1° | 0.3° |
| O5 | C4 | C8 | C9 | 177.0° | 179.3° |
| C8 | C4 | O5 | C6 | 10.2° | 0.7° |
| C4 | C8 | O7 | C6 | 10.0° | 0.3° |
| C4 | C8 | O7 | C9 | 176.8° | 179.5° |
| C4 | C8 | C9 | C10 | 179.2° | 179.7° |
| C4 | C8 | C9 | C14 | 0.5° | 0.3° |
| O5 | C6 | O7 | H61 | 122.6° | 120.8° |
| O5 | C6 | O7 | H62 | 119.1° | 120.9° |
| O5 | C6 | H61 | H62 | 118.0° | 118.2° |
| O5 | C6 | O7 | C8 | 16.6° | 0.7° |
| O7 | C6 | H61 | H62 | 119.0° | 118.2° |
| C6 | O7 | C8 | C9 | 173.2° | 179.8° |
| H61 | C6 | O7 | C8 | 139.3° | 121.6° |
| H62 | C6 | O7 | C8 | 102.5° | 120.2° |
| O7 | C8 | C9 | C10 | 4.3° | 0.2° |
| O7 | C8 | C9 | C14 | 176.0° | 179.8° |
| C8 | C9 | C10 | C14 | 179.7° | 180.0° |
| C8 | C9 | C10 | H11 | 10.7° | 25.5° |
| C8 | C9 | C10 | H12 | 110.0° | 95.0° |
| C8 | C9 | C10 | H13 | 130.4° | 145.9° |
| C8 | C9 | C14 | O15 | 177.3° | 179.7° |
| C8 | C9 | C14 | C19 | 0.4° | 0.8° |
| C9 | C10 | H11 | H12 | 120.5° | 122.3° |
| C9 | C10 | H11 | H13 | 120.2° | 122.3° |
| C9 | C10 | H12 | H13 | 119.7° | 121.8° |
| C10 | C9 | C14 | O15 | 2.4° | 0.3° |
| C10 | C9 | C14 | C19 | 179.3° | 179.2° |
| C14 | C9 | C10 | H11 | 169.0° | 154.5° |
| C14 | C9 | C10 | H12 | 70.4° | 85.0° |
| C14 | C9 | C10 | H13 | 49.3° | 34.0° |
| C9 | C14 | O15 | C19 | 176.9° | 179.5° |
| C9 | C14 | O15 | C16 | 85.5° | 90.5° |
| C9 | C14 | C19 | C20 | 178.5° | 178.6° |
| H11 | C10 | H12 | H13 | 119.0° | 116.5° |
| C14 | O15 | C16 | O17 | 8.6° | 0.2° |
| C14 | O15 | C16 | C18 | 171.6° | 180.0° |
| O15 | C14 | C19 | C20 | 4.6° | 1.9° |
| C19 | C14 | O15 | C16 | 97.6° | 90.0° |
| C14 | C19 | C20 | C21 | 143.4° | 138.5° |
| C14 | C19 | C20 | S | 83.1° | 95.3° |
| C14 | C19 | C20 | H20 | 33.9° | 23.2° |
| O15 | C16 | O17 | C18 | 179.8° | 179.8° |
| O15 | C16 | C18 | H181 | 158.2° | 60.5° |
| O15 | C16 | C18 | H182 | 81.1° | 179.5° |
| O15 | C16 | C18 | H183 | 38.3° | 61.5° |
| O17 | C16 | C18 | H181 | 21.9° | 119.7° |
| O17 | C16 | C18 | H182 | 98.7° | 0.7° |
| O17 | C16 | C18 | H183 | 141.8° | 118.3° |
| C16 | C18 | H181 | H182 | 119.8° | 119.5° |
| C16 | C18 | H181 | H183 | 119.6° | 121.4° |
| C16 | C18 | H182 | H183 | 119.2° | 119.8° |
| H181 | C18 | H182 | H183 | 120.8° | 120.4° |
| C19 | C20 | C21 | S | 132.3° | 127.0° |
| C19 | C20 | C21 | H20 | 111.1° | 115.7° |
| C19 | C20 | S | H20 | 116.3° | 119.8° |
| C19 | C20 | C21 | N22 | 60.5° | 65.7° |
| C19 | C20 | C21 | C44 | 166.9° | 162.5° |
| C19 | C20 | C21 | H21 | 51.6° | 48.6° |
| C19 | C20 | S | C23 | 10.0° | 21.7° |
| C21 | C20 | S | H20 | 114.6° | 118.2° |
| C20 | C21 | N22 | C44 | 133.4° | 133.0° |
| C20 | C21 | N22 | H21 | 112.6° | 114.2° |
| C20 | C21 | C44 | H21 | 115.1° | 115.5° |
| C20 | C21 | N22 | C40 | 179.0° | 177.8° |
| C21 | C20 | S | C23 | 119.0° | 143.7° |
| C20 | C21 | C44 | N42 | 177.9° | 176.7° |
| C20 | C21 | C44 | C45 | 58.0° | 59.3° |
| C20 | C21 | C44 | H44 | 62.9° | 61.8° |
| S | C20 | C21 | N22 | 71.8° | 61.3° |
| S | C20 | C21 | C44 | 60.8° | 70.4° |
| S | C20 | C21 | H21 | 176.2° | 175.7° |
| C20 | S | C23 | C24 | 118.1° | 113.7° |
| C20 | S | C23 | H231 | 121.6° | 14.2° |
| C20 | S | C23 | H232 | 6.7° | 126.7° |
| H20 | C20 | C21 | N22 | 171.6° | 178.6° |
| H20 | C20 | C21 | C44 | 55.8° | 46.8° |
| H20 | C20 | C21 | H21 | 59.6° | 67.1° |
| H20 | C20 | S | C23 | 126.3° | 98.1° |
| N22 | C21 | C44 | H21 | 113.1° | 114.8° |
| C21 | N22 | C40 | O40 | 75.2° | 76.2° |
| C21 | N22 | C40 | C41 | 50.9° | 46.7° |
| C21 | N22 | C40 | H40 | 167.2° | 166.8° |
| N22 | C21 | C44 | N42 | 50.3° | 53.6° |
| N22 | C21 | C44 | C45 | 73.8° | 70.5° |
| N22 | C21 | C44 | H44 | 165.3° | 168.5° |
| C44 | C21 | N22 | C40 | 45.6° | 44.9° |
| C21 | C44 | N42 | C41 | 61.3° | 65.4° |
| C21 | C44 | N42 | C43 | 172.6° | 166.3° |
| C21 | C44 | N42 | C45 | 127.8° | 127.4° |
| C21 | C44 | N42 | H44 | 115.4° | 114.4° |
| C21 | C44 | C45 | H44 | 120.2° | 120.2° |
| C21 | C44 | C45 | C46 | 103.3° | 97.8° |
| C21 | C44 | C45 | C53 | 79.6° | 84.1° |
| H21 | C21 | N22 | C40 | 68.3° | 68.0° |
| H21 | C21 | C44 | N42 | 62.8° | 61.2° |
| H21 | C21 | C44 | C45 | 173.1° | 174.8° |
| H21 | C21 | C44 | H44 | 52.2° | 53.7° |
| N22 | C40 | O40 | C41 | 126.0° | 126.3° |
| N22 | C40 | O40 | H40 | 118.9° | 118.8° |
| N22 | C40 | C41 | H40 | 115.9° | 120.4° |
| N22 | C40 | O40 | H42 | 180.0° | 81.8° |
| N22 | C40 | C41 | N42 | 62.9° | 57.6° |
| N22 | C40 | C41 | C54 | 63.4° | 68.3° |
| N22 | C40 | C41 | H41 | 179.5° | 173.5° |
| S | C23 | C24 | H231 | 120.8° | 127.0° |
| S | C23 | C24 | H232 | 125.6° | 117.5° |
| S | C23 | H231 | H232 | 118.1° | 112.4° |
| S | C23 | C24 | C25 | 59.5° | 67.1° |
| S | C23 | C24 | C28 | 179.2° | 172.4° |
| S | C23 | C24 | N39 | 59.9° | 50.7° |
| C24 | C23 | H231 | H232 | 115.8° | 117.6° |
| C23 | C24 | C25 | C28 | 122.8° | 120.6° |
| C23 | C24 | C25 | N39 | 114.8° | 117.4° |
| C23 | C24 | C28 | N39 | 117.2° | 119.3° |
| C23 | C24 | C25 | O26 | 89.2° | 104.2° |
| C23 | C24 | C25 | O27 | 66.1° | 72.6° |
| C23 | C24 | C28 | C29 | 43.2° | 48.3° |
| C23 | C24 | C28 | C36 | 138.5° | 134.3° |
| C23 | C24 | N39 | C38 | 173.6° | 167.8° |
| C23 | C24 | N39 | H39 | 68.0° | 45.7° |
| H231 | C23 | C24 | C25 | 179.7° | 59.9° |
| H231 | C23 | C24 | C28 | 60.0° | 60.7° |
| H231 | C23 | C24 | N39 | 60.9° | 177.7° |
| H232 | C23 | C24 | C25 | 66.0° | 175.4° |
| H232 | C23 | C24 | C28 | 53.6° | 54.8° |
| H232 | C23 | C24 | N39 | 174.5° | 66.8° |
| C25 | C24 | C28 | N39 | 122.8° | 120.0° |
| C24 | C25 | O26 | O27 | 153.0° | 176.4° |
| C25 | C24 | C28 | C29 | 76.8° | 72.4° |
| C25 | C24 | C28 | C36 | 101.5° | 105.0° |
| C25 | C24 | N39 | C38 | 69.2° | 73.5° |
| C25 | C24 | N39 | H39 | 49.2° | 164.4° |
| C28 | C24 | C25 | O26 | 148.0° | 16.3° |
| C28 | C24 | C25 | O27 | 56.7° | 166.8° |
| C24 | C28 | C29 | C36 | 178.3° | 177.5° |
| C24 | C28 | C29 | C30 | 177.1° | 179.1° |
| C24 | C28 | C29 | H29 | 0.9° | 0.3° |
| C24 | C28 | C36 | C35 | 177.2° | 179.7° |
| C24 | C28 | C36 | C37 | 4.6° | 2.6° |
| C28 | C24 | N39 | C38 | 51.4° | 47.3° |
| C28 | C24 | N39 | H39 | 169.8° | 74.7° |
| N39 | C24 | C25 | O26 | 25.6° | 138.4° |
| N39 | C24 | C25 | O27 | 179.0° | 44.8° |
| N39 | C24 | C28 | C29 | 160.4° | 167.6° |
| N39 | C24 | C28 | C36 | 21.3° | 15.0° |
| C24 | N39 | C38 | C37 | 64.5° | 66.4° |
| C24 | N39 | C38 | H39 | 115.5° | 122.2° |
| C24 | N39 | C38 | H381 | 175.8° | 173.7° |
| C24 | N39 | C38 | H382 | 56.5° | 56.5° |
| C28 | C29 | C30 | H29 | 176.2° | 178.8° |
| C28 | C29 | C30 | O31 | 179.7° | 179.8° |
| C28 | C29 | C30 | C33 | 0.7° | 0.3° |
| C29 | C28 | C36 | C35 | 1.1° | 2.2° |
| C29 | C28 | C36 | C37 | 177.1° | 179.9° |
| C36 | C28 | C29 | C30 | 1.2° | 1.6° |
| C36 | C28 | C29 | H29 | 177.4° | 177.2° |
| C28 | C36 | C35 | C33 | 0.9° | 1.5° |
| C28 | C36 | C35 | C37 | 178.2° | 177.7° |
| C28 | C36 | C35 | H35 | 178.5° | 178.7° |
| C28 | C36 | C37 | C38 | 16.2° | 20.0° |
| C28 | C36 | C37 | H371 | 104.1° | 101.5° |
| C28 | C36 | C37 | H372 | 138.5° | 141.2° |
| C29 | C30 | O31 | C33 | 179.6° | 179.9° |
| C29 | C30 | O31 | C32 | 25.1° | 89.9° |
| C29 | C30 | C33 | O34 | 179.4° | 179.8° |
| C29 | C30 | C33 | C35 | 2.7° | 0.5° |
| H29 | C29 | C30 | O31 | 4.0° | 1.4° |
| H29 | C29 | C30 | C33 | 175.5° | 178.6° |
| C30 | O31 | C32 | H321 | 62.6° | 16.8° |
| C30 | O31 | C32 | H322 | 178.6° | 137.5° |
| C30 | O31 | C32 | H323 | 58.8° | 102.9° |
| O31 | C30 | C33 | O34 | 1.1° | 0.3° |
| O31 | C30 | C33 | C35 | 177.7° | 179.4° |
| C33 | C30 | O31 | C32 | 155.3° | 90.0° |
| C30 | C33 | O34 | C35 | 176.7° | 179.7° |
| C30 | C33 | O34 | H34 | 33.6° | 172.6° |
| C30 | C33 | C35 | C36 | 2.8° | 0.1° |
| C30 | C33 | C35 | H35 | 179.5° | 179.9° |
| O31 | C32 | H321 | H322 | 119.3° | 120.4° |
| O31 | C32 | H321 | H323 | 121.4° | 119.4° |
| O31 | C32 | H322 | H323 | 120.0° | 119.4° |
| H321 | C32 | H322 | H323 | 119.6° | 120.2° |
| O34 | C33 | C35 | C36 | 179.7° | 179.6° |
| O34 | C33 | C35 | H35 | 2.7° | 0.2° |
| C35 | C33 | O34 | H34 | 149.7° | 7.1° |
| C33 | C35 | C36 | H35 | 177.6° | 179.8° |
| C33 | C35 | C36 | C37 | 179.1° | 179.2° |
| C35 | C36 | C37 | C38 | 165.6° | 162.3° |
| C35 | C36 | C37 | H371 | 74.1° | 76.2° |
| C35 | C36 | C37 | H372 | 43.3° | 41.1° |
| H35 | C35 | C36 | C37 | 3.3° | 1.0° |
| C36 | C37 | C38 | H371 | 119.8° | 120.6° |
| C36 | C37 | C38 | H372 | 122.7° | 121.8° |
| C36 | C37 | H371 | H372 | 118.3° | 118.8° |
| C36 | C37 | C38 | N39 | 44.9° | 50.2° |
| C36 | C37 | C38 | H381 | 164.8° | 170.0° |
| C36 | C37 | C38 | H382 | 77.6° | 72.6° |
| C38 | C37 | H371 | H372 | 117.9° | 118.2° |
| C37 | C38 | N39 | H381 | 119.7° | 119.9° |
| C37 | C38 | N39 | H382 | 121.0° | 122.9° |
| C37 | C38 | H381 | H382 | 118.1° | 120.2° |
| C37 | C38 | N39 | H39 | 179.9° | 55.8° |
| H371 | C37 | C38 | N39 | 74.9° | 70.4° |
| H371 | C37 | C38 | H381 | 45.0° | 49.4° |
| H371 | C37 | C38 | H382 | 162.6° | 166.8° |
| H372 | C37 | C38 | N39 | 167.5° | 172.1° |
| H372 | C37 | C38 | H381 | 72.6° | 68.1° |
| H372 | C37 | C38 | H382 | 45.0° | 49.2° |
| N39 | C38 | H381 | H382 | 121.4° | 120.1° |
| H381 | C38 | N39 | H39 | 60.4° | 64.1° |
| H382 | C38 | N39 | H39 | 59.0° | 178.7° |
| O40 | C40 | C41 | H40 | 113.1° | 113.3° |
| O40 | C40 | C41 | N42 | 68.2° | 68.8° |
| O40 | C40 | C41 | C54 | 165.5° | 165.3° |
| O40 | C40 | C41 | H41 | 48.5° | 47.1° |
| C41 | C40 | O40 | H42 | 54.0° | 151.9° |
| C40 | C41 | N42 | C54 | 124.4° | 124.9° |
| C40 | C41 | N42 | H41 | 116.7° | 114.5° |
| C40 | C41 | C54 | H41 | 117.6° | 117.1° |
| C40 | C41 | N42 | C43 | 165.0° | 163.5° |
| C40 | C41 | N42 | C44 | 68.9° | 67.9° |
| C40 | C41 | C54 | C53 | 102.3° | 95.7° |
| C40 | C41 | C54 | H541 | 137.1° | 145.8° |
| C40 | C41 | C54 | H542 | 21.6° | 29.1° |
| H40 | C40 | O40 | H42 | 61.2° | 36.9° |
| H40 | C40 | C41 | N42 | 178.8° | 178.0° |
| H40 | C40 | C41 | C54 | 52.4° | 52.1° |
| H40 | C40 | C41 | H41 | 64.6° | 66.2° |
| N42 | C41 | C54 | H41 | 119.3° | 120.8° |
| C41 | N42 | C43 | C44 | 123.0° | 126.0° |
| C41 | N42 | C43 | H431 | 60.5° | 23.0° |
| C41 | N42 | C43 | H432 | 178.5° | 97.0° |
| C41 | N42 | C43 | H433 | 60.1° | 143.0° |
| C41 | N42 | C44 | C45 | 66.5° | 62.0° |
| C41 | N42 | C44 | H44 | 176.7° | 179.8° |
| N42 | C41 | C54 | C53 | 20.9° | 26.4° |
| N42 | C41 | C54 | H541 | 99.8° | 92.1° |
| N42 | C41 | C54 | H542 | 144.7° | 151.2° |
| C54 | C41 | N42 | C43 | 70.6° | 71.6° |
| C54 | C41 | N42 | C44 | 55.5° | 57.0° |
| C41 | C54 | C53 | C45 | 2.9° | 1.1° |
| C41 | C54 | C53 | C52 | 172.4° | 175.7° |
| C41 | C54 | C53 | H541 | 120.6° | 118.9° |
| C41 | C54 | C53 | H542 | 124.6° | 125.5° |
| C41 | C54 | H541 | H542 | 117.9° | 118.9° |
| H41 | C41 | N42 | C43 | 48.2° | 49.0° |
| H41 | C41 | N42 | C44 | 174.3° | 177.7° |
| H41 | C41 | C54 | C53 | 140.1° | 147.2° |
| H41 | C41 | C54 | H541 | 19.5° | 28.7° |
| H41 | C41 | C54 | H542 | 96.0° | 88.0° |
| N42 | C43 | H431 | H432 | 119.5° | 120.9° |
| N42 | C43 | H431 | H433 | 123.4° | 120.9° |
| N42 | C43 | H432 | H433 | 123.9° | 120.9° |
| C43 | N42 | C44 | C45 | 59.6° | 66.4° |
| C43 | N42 | C44 | H44 | 57.2° | 51.9° |
| C44 | N42 | C43 | H431 | 176.5° | 149.0° |
| C44 | N42 | C43 | H432 | 58.5° | 29.0° |
| C44 | N42 | C43 | H433 | 62.9° | 91.0° |
| N42 | C44 | C45 | H44 | 115.6° | 117.8° |
| N42 | C44 | C45 | C46 | 132.5° | 140.3° |
| N42 | C44 | C45 | C53 | 44.6° | 37.9° |
| H431 | C43 | H432 | H433 | 117.0° | 118.2° |
| C44 | C45 | C46 | C53 | 177.1° | 178.2° |
| C44 | C45 | C46 | O47 | 3.0° | 0.7° |
| C44 | C45 | C46 | C47 | 176.5° | 178.6° |
| C44 | C45 | C53 | C52 | 175.4° | 178.1° |
| C44 | C45 | C53 | C54 | 9.3° | 7.3° |
| H44 | C44 | C45 | C46 | 16.9° | 22.5° |
| H44 | C44 | C45 | C53 | 160.3° | 155.7° |
| C45 | C46 | O47 | C47 | 179.5° | 179.4° |
| C45 | C46 | O47 | H47 | 139.8° | 37.5° |
| C45 | C46 | C47 | O48 | 179.8° | 179.0° |
| C45 | C46 | C47 | C50 | 0.7° | 0.7° |
| C46 | C45 | C53 | C52 | 7.4° | 3.7° |
| C46 | C45 | C53 | C54 | 167.9° | 170.9° |
| C53 | C45 | C46 | O47 | 174.1° | 177.4° |
| C53 | C45 | C46 | C47 | 6.5° | 3.2° |
| C45 | C53 | C52 | C50 | 2.5° | 1.7° |
| C45 | C53 | C52 | C54 | 175.3° | 174.7° |
| C45 | C53 | C52 | H52 | 177.3° | 179.5° |
| C45 | C53 | C54 | H541 | 123.5° | 117.9° |
| C45 | C53 | C54 | H542 | 121.7° | 126.5° |
| O47 | C46 | C47 | O48 | 0.7° | 0.4° |
| O47 | C46 | C47 | C50 | 179.8° | 180.0° |
| C47 | C46 | O47 | H47 | 40.8° | 141.8° |
| C46 | C47 | O48 | C50 | 179.1° | 179.7° |
| C46 | C47 | O48 | C49 | 73.8° | 90.3° |
| C46 | C47 | C50 | C51 | 177.3° | 179.7° |
| C46 | C47 | C50 | C52 | 4.2° | 1.4° |
| C47 | O48 | C49 | H491 | 166.7° | 53.0° |
| C47 | O48 | C49 | H492 | 47.2° | 173.8° |
| C47 | O48 | C49 | H493 | 73.2° | 66.6° |
| O48 | C47 | C50 | C51 | 3.6° | 0.0° |
| O48 | C47 | C50 | C52 | 175.0° | 178.9° |
| C50 | C47 | O48 | C49 | 107.1° | 90.0° |
| C47 | C50 | C51 | C52 | 178.6° | 178.9° |
| C47 | C50 | C51 | H511 | 125.2° | 39.9° |
| C47 | C50 | C51 | H512 | 115.3° | 160.4° |
| C47 | C50 | C51 | H513 | 5.2° | 80.6° |
| C47 | C50 | C52 | C53 | 3.3° | 0.9° |
| C47 | C50 | C52 | H52 | 176.9° | 177.0° |
| O48 | C49 | H491 | H492 | 120.6° | 120.5° |
| O48 | C49 | H491 | H493 | 120.0° | 119.4° |
| O48 | C49 | H492 | H493 | 120.8° | 119.4° |
| H491 | C49 | H492 | H493 | 119.8° | 120.1° |
| C50 | C51 | H511 | H512 | 119.3° | 122.0° |
| C50 | C51 | H511 | H513 | 121.5° | 122.0° |
| C50 | C51 | H512 | H513 | 121.8° | 121.6° |
| C51 | C50 | C52 | C53 | 178.1° | 179.8° |
| C51 | C50 | C52 | H52 | 1.8° | 2.0° |
| C52 | C50 | C51 | H511 | 56.2° | 141.2° |
| C52 | C50 | C51 | H512 | 63.3° | 20.7° |
| C52 | C50 | C51 | H513 | 176.2° | 98.4° |
| C50 | C52 | C53 | H52 | 179.9° | 177.8° |
| C50 | C52 | C53 | C54 | 172.7° | 173.0° |
| H511 | C51 | H512 | H513 | 119.0° | 117.0° |
| C52 | C53 | C54 | H541 | 51.8° | 56.7° |
| C52 | C53 | C54 | H542 | 63.0° | 58.9° |
| H52 | C52 | C53 | C54 | 7.4° | 4.8° |
| C53 | C54 | H541 | H542 | 116.4° | 117.1° |
