A1DET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C50 | sing | 1.51Å | 1.52Å | |
| C52 | C50 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C53 | sing | 1.39Å | 1.42Å | Aromatic |
| C54 | C53 | sing | 1.51Å | 1.52Å | |
| C54 | C41 | sing | 1.52Å | 1.55Å | |
| C50 | C47 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | N39 | sing | 1.47Å | 1.47Å | |
| C38 | C37 | sing | 1.53Å | 1.51Å | |
| C53 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | N42 | sing | 1.47Å | 1.47Å | |
| C41 | N42 | sing | 1.47Å | 1.47Å | |
| C41 | C40 | sing | 1.51Å | 1.52Å | |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| N39 | C24 | sing | 1.47Å | 1.48Å | |
| C37 | C36 | sing | 1.51Å | 1.51Å | |
| C47 | O48 | sing | 1.36Å | 1.38Å | |
| C47 | C46 | doub | 1.39Å | 1.39Å | Aromatic |
| O48 | C49 | sing | 1.43Å | 1.43Å | |
| N42 | C44 | sing | 1.47Å | 1.48Å | |
| C45 | C46 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C44 | sing | 1.51Å | 1.50Å | |
| C40 | N22 | sing | 1.47Å | 1.49Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C25 | O27 | sing | 1.34Å | 1.46Å | |
| C46 | O47 | sing | 1.36Å | 1.37Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C24 | C28 | sing | 1.51Å | 1.52Å | |
| C36 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | C21 | sing | 1.54Å | 1.54Å | |
| N22 | C21 | sing | 1.47Å | 1.48Å | |
| N22 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | O27 | sing | 1.45Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C23 | S | sing | 1.81Å | 1.79Å | |
| C28 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C35 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.50Å | 1.49Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.50Å | 1.50Å | |
| C33 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | O34 | sing | 1.36Å | 1.36Å | |
| C3 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C30 | O31 | sing | 1.36Å | 1.37Å | |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O5 | C4 | sing | 1.35Å | 1.37Å | |
| O5 | C6 | sing | 1.44Å | 1.45Å | |
| C4 | C8 | doub | 1.40Å | 1.35Å | Aromatic |
| O31 | C32 | sing | 1.43Å | 1.42Å | |
| C18 | C16 | sing | 1.51Å | 1.47Å | |
| C14 | O15 | sing | 1.36Å | 1.36Å | |
| C14 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| O15 | C16 | sing | 1.34Å | 1.42Å | |
| C16 | O17 | doub | 1.21Å | 1.25Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O7 | sing | 1.35Å | 1.37Å | |
| C6 | O7 | sing | 1.44Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| S | H1 | sing | 1.34Å | 1.30Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| N39 | H39 | sing | 1.01Å | 1.00Å | |
| C40 | O40 | sing | 1.43Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| O47 | H47 | sing | 0.97Å | 0.95Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| O40 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | C50 | C52 | 119.5° | 120.1° |
| C51 | C50 | C47 | 120.2° | 120.1° |
| C50 | C51 | H512 | 109.5° | 109.5° |
| C50 | C51 | H511 | 109.5° | 109.5° |
| C50 | C51 | H513 | 109.5° | 109.4° |
| C50 | C52 | C53 | 119.7° | 120.5° |
| C52 | C50 | C47 | 120.3° | 119.9° |
| C50 | C52 | H52 | 120.1° | 119.8° |
| C52 | C53 | C54 | 119.6° | 118.6° |
| C52 | C53 | C45 | 119.7° | 119.7° |
| C53 | C52 | H52 | 120.2° | 119.7° |
| C53 | C54 | C41 | 113.6° | 111.4° |
| C54 | C53 | C45 | 120.7° | 121.7° |
| C53 | C54 | H542 | 108.4° | 109.1° |
| C53 | C54 | H541 | 108.4° | 109.1° |
| C54 | C41 | N42 | 117.0° | 110.7° |
| C54 | C41 | C40 | 109.1° | 112.8° |
| C54 | C41 | H41 | 108.5° | 106.9° |
| C41 | C54 | H542 | 108.4° | 109.1° |
| C41 | C54 | H541 | 108.4° | 109.1° |
| C50 | C47 | O48 | 121.2° | 120.1° |
| C50 | C47 | C46 | 120.0° | 119.7° |
| N39 | C38 | C37 | 106.4° | 108.5° |
| C38 | N39 | C24 | 112.8° | 110.2° |
| N39 | C38 | H381 | 110.2° | 109.6° |
| N39 | C38 | H382 | 110.3° | 109.6° |
| C38 | N39 | H39 | 108.7° | 111.0° |
| C38 | C37 | C36 | 108.7° | 110.0° |
| C38 | C37 | H371 | 109.7° | 109.4° |
| C38 | C37 | H372 | 109.7° | 109.3° |
| C37 | C38 | H381 | 110.2° | 109.7° |
| C37 | C38 | H382 | 110.2° | 109.6° |
| C53 | C45 | C46 | 120.2° | 120.1° |
| C53 | C45 | C44 | 120.1° | 121.3° |
| C43 | N42 | C41 | 110.1° | 111.0° |
| C43 | N42 | C44 | 111.8° | 111.0° |
| N42 | C43 | H432 | 109.5° | 109.5° |
| N42 | C43 | H433 | 109.5° | 109.4° |
| N42 | C43 | H431 | 109.5° | 109.4° |
| N42 | C41 | C40 | 103.7° | 111.0° |
| C41 | N42 | C44 | 108.9° | 109.8° |
| N42 | C41 | H41 | 109.5° | 107.6° |
| C41 | C40 | N22 | 110.1° | 112.6° |
| C41 | C40 | O40 | 109.3° | 108.9° |
| C41 | C40 | H40 | 106.9° | 108.8° |
| C40 | C41 | H41 | 108.9° | 107.6° |
| O26 | C25 | C24 | 119.8° | 120.0° |
| O26 | C25 | O27 | 121.1° | 120.0° |
| N39 | C24 | C25 | 111.2° | 109.2° |
| N39 | C24 | C23 | 108.8° | 109.3° |
| N39 | C24 | C28 | 111.8° | 110.5° |
| C24 | N39 | H39 | 108.6° | 111.0° |
| C37 | C36 | C28 | 122.1° | 121.6° |
| C37 | C36 | C35 | 116.7° | 118.4° |
| C36 | C37 | H371 | 109.7° | 109.4° |
| C36 | C37 | H372 | 109.6° | 109.4° |
| O48 | C47 | C46 | 118.8° | 120.2° |
| C47 | O48 | C49 | 121.0° | 117.0° |
| C47 | C46 | C45 | 120.1° | 120.1° |
| C47 | C46 | O47 | 118.6° | 119.9° |
| O48 | C49 | H491 | 109.5° | 109.5° |
| O48 | C49 | H492 | 109.5° | 109.5° |
| O48 | C49 | H493 | 109.5° | 109.5° |
| N42 | C44 | C45 | 111.1° | 110.0° |
| N42 | C44 | C21 | 110.2° | 109.5° |
| N42 | C44 | H44 | 108.4° | 109.7° |
| C46 | C45 | C44 | 119.7° | 118.6° |
| C45 | C46 | O47 | 121.2° | 120.0° |
| C45 | C44 | C21 | 111.4° | 107.6° |
| C45 | C44 | H44 | 108.0° | 110.3° |
| C40 | N22 | C21 | 111.0° | 111.5° |
| C40 | N22 | C2 | 109.5° | 107.8° |
| N22 | C40 | O40 | 109.3° | 108.8° |
| N22 | C40 | H40 | 107.3° | 108.8° |
| C24 | C25 | O27 | 118.9° | 120.0° |
| C25 | C24 | C23 | 96.0° | 109.3° |
| C25 | C24 | C28 | 112.9° | 109.3° |
| C25 | O27 | C1 | 122.3° | 117.0° |
| C46 | O47 | H47 | 109.5° | 114.0° |
| C23 | C24 | C28 | 115.1° | 109.2° |
| C24 | C23 | S | 117.1° | 109.5° |
| C24 | C23 | H232 | 107.5° | 109.5° |
| C24 | C23 | H231 | 107.5° | 109.5° |
| C24 | C28 | C36 | 119.9° | 121.8° |
| C24 | C28 | C29 | 122.2° | 118.4° |
| C28 | C36 | C35 | 121.2° | 120.0° |
| C36 | C28 | C29 | 117.9° | 119.8° |
| C36 | C35 | C33 | 120.0° | 120.4° |
| C36 | C35 | H35 | 120.0° | 119.8° |
| C44 | C21 | N22 | 110.6° | 108.8° |
| C44 | C21 | C20 | 115.0° | 106.5° |
| C44 | C21 | H21 | 106.8° | 110.7° |
| C21 | C44 | H44 | 107.6° | 109.7° |
| C21 | N22 | C2 | 113.6° | 110.2° |
| N22 | C21 | C20 | 109.4° | 109.0° |
| N22 | C21 | H21 | 107.6° | 111.1° |
| N22 | C2 | C1 | 105.2° | 109.0° |
| N22 | C2 | C3 | 115.9° | 111.9° |
| N22 | C2 | H2 | 109.4° | 109.0° |
| O27 | C1 | C2 | 113.0° | 109.4° |
| O27 | C1 | H11A | 108.6° | 109.4° |
| O27 | C1 | H12A | 108.6° | 109.5° |
| C1 | C2 | C3 | 108.5° | 109.0° |
| C2 | C1 | H11A | 108.6° | 109.5° |
| C2 | C1 | H12A | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.3° | 108.9° |
| C23 | S | H1 | 102.0° | 103.0° |
| S | C23 | H232 | 107.5° | 109.5° |
| S | C23 | H231 | 107.5° | 109.4° |
| C28 | C29 | C30 | 120.1° | 120.4° |
| C28 | C29 | H29 | 120.0° | 119.8° |
| C35 | C33 | C30 | 120.4° | 119.6° |
| C35 | C33 | O34 | 121.3° | 120.2° |
| C33 | C35 | H35 | 120.0° | 119.8° |
| C21 | C20 | C19 | 110.0° | 111.2° |
| C21 | C20 | H20 | 109.4° | 109.1° |
| C21 | C20 | H20A | 109.3° | 109.1° |
| C20 | C21 | H21 | 107.1° | 110.6° |
| C2 | C3 | C19 | 122.0° | 122.3° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H2 | 109.2° | 109.0° |
| C29 | C30 | C33 | 120.5° | 119.7° |
| C29 | C30 | O31 | 123.7° | 120.1° |
| C30 | C29 | H29 | 120.0° | 119.8° |
| C20 | C19 | C3 | 119.2° | 120.6° |
| C20 | C19 | C14 | 120.4° | 118.5° |
| C19 | C20 | H20 | 109.3° | 109.1° |
| C19 | C20 | H20A | 109.3° | 109.1° |
| C30 | C33 | O34 | 118.3° | 120.2° |
| C33 | C30 | O31 | 115.8° | 120.1° |
| C33 | O34 | H34 | 109.5° | 114.0° |
| C19 | C3 | C4 | 117.0° | 117.8° |
| C3 | C19 | C14 | 120.2° | 120.9° |
| C3 | C4 | O5 | 128.0° | 130.0° |
| C3 | C4 | C8 | 121.8° | 121.3° |
| C30 | O31 | C32 | 122.6° | 117.0° |
| C19 | C14 | O15 | 118.7° | 119.0° |
| C19 | C14 | C9 | 122.3° | 121.9° |
| C4 | O5 | C6 | 106.3° | 105.5° |
| O5 | C4 | C8 | 110.2° | 108.8° |
| O5 | C6 | O7 | 104.9° | 104.1° |
| O5 | C6 | H62 | 110.6° | 110.5° |
| O5 | C6 | H61 | 110.6° | 110.5° |
| C4 | C8 | C9 | 122.3° | 120.9° |
| C4 | C8 | O7 | 110.2° | 108.8° |
| O31 | C32 | H321 | 109.5° | 109.4° |
| O31 | C32 | H322 | 109.5° | 109.5° |
| O31 | C32 | H323 | 109.5° | 109.5° |
| C18 | C16 | O15 | 114.8° | 120.0° |
| C18 | C16 | O17 | 127.8° | 120.0° |
| C16 | C18 | H181 | 109.5° | 109.4° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C18 | H183 | 109.4° | 109.4° |
| O15 | C14 | C9 | 119.0° | 119.0° |
| C14 | O15 | C16 | 122.9° | 117.0° |
| C14 | C9 | C8 | 116.3° | 117.2° |
| C14 | C9 | C10 | 122.7° | 121.4° |
| O15 | C16 | O17 | 117.4° | 120.0° |
| C9 | C8 | O7 | 127.5° | 130.3° |
| C8 | C9 | C10 | 120.9° | 121.4° |
| C8 | O7 | C6 | 106.2° | 105.6° |
| O7 | C6 | H62 | 110.6° | 110.5° |
| O7 | C6 | H61 | 110.6° | 110.5° |
| C9 | C10 | H13 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.4° | 109.4° |
| H11A | C1 | H12A | 109.5° | 109.5° |
| H62 | C6 | H61 | 109.5° | 110.6° |
| H13 | C10 | H12 | 109.4° | 109.5° |
| H13 | C10 | H11 | 109.5° | 109.4° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.1° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.4° | 109.5° |
| H321 | C32 | H323 | 109.4° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.8° |
| O40 | C40 | H40 | 113.8° | 108.8° |
| C40 | O40 | H42 | 109.5° | 114.0° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H431 | 109.4° | 109.4° |
| H433 | C43 | H431 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.5° | 109.4° |
| H491 | C49 | H493 | 109.5° | 109.4° |
| H492 | C49 | H493 | 109.5° | 109.4° |
| H512 | C51 | H511 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.5° | 109.4° |
| H511 | C51 | H513 | 109.5° | 109.5° |
| H542 | C54 | H541 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | C50 | C52 | C47 | 178.5° | 179.9° |
| C51 | C50 | C52 | C53 | 179.8° | 179.9° |
| C51 | C50 | C47 | O48 | 0.6° | 0.4° |
| C51 | C50 | C47 | C46 | 179.1° | 179.6° |
| C50 | C51 | H512 | H511 | 120.0° | 120.0° |
| C50 | C51 | H512 | H513 | 120.0° | 120.0° |
| C50 | C51 | H511 | H513 | 120.0° | 120.0° |
| C51 | C50 | C52 | H52 | 0.3° | 0.0° |
| C50 | C52 | C53 | H52 | 180.0° | 179.9° |
| C50 | C52 | C53 | C54 | 178.1° | 178.4° |
| C50 | C52 | C53 | C45 | 0.4° | 0.7° |
| C52 | C50 | C47 | O48 | 178.0° | 179.7° |
| C52 | C50 | C47 | C46 | 2.3° | 0.3° |
| C52 | C50 | C51 | H512 | 89.3° | 90.0° |
| C52 | C50 | C51 | H511 | 150.7° | 30.1° |
| C52 | C50 | C51 | H513 | 30.7° | 150.1° |
| C52 | C53 | C54 | C45 | 177.7° | 179.1° |
| C52 | C53 | C54 | C41 | 168.7° | 169.0° |
| C53 | C52 | C50 | C47 | 1.7° | 0.2° |
| C52 | C53 | C45 | C46 | 0.3° | 0.8° |
| C52 | C53 | C45 | C44 | 179.3° | 178.7° |
| C52 | C53 | C54 | H542 | 48.1° | 48.5° |
| C52 | C53 | C54 | H541 | 70.7° | 70.5° |
| C53 | C54 | C41 | H542 | 120.6° | 120.5° |
| C53 | C54 | C41 | H541 | 120.6° | 120.5° |
| C53 | C54 | C41 | N42 | 16.8° | 43.8° |
| C53 | C54 | C41 | C40 | 100.4° | 81.1° |
| C54 | C53 | C45 | C46 | 177.3° | 178.3° |
| C54 | C53 | C45 | C44 | 1.6° | 2.2° |
| C53 | C54 | C41 | H41 | 141.2° | 160.8° |
| C54 | C53 | C52 | H52 | 1.9° | 1.5° |
| C53 | C54 | H542 | H541 | 118.1° | 119.1° |
| C41 | C54 | C53 | C45 | 9.0° | 11.9° |
| C54 | C41 | N42 | C43 | 71.5° | 54.6° |
| C54 | C41 | N42 | C40 | 120.2° | 126.0° |
| C54 | C41 | N42 | H41 | 123.8° | 116.5° |
| C54 | C41 | C40 | H41 | 118.2° | 117.7° |
| C54 | C41 | N42 | C44 | 51.4° | 68.5° |
| C54 | C41 | C40 | N22 | 58.6° | 71.9° |
| C54 | C41 | C40 | O40 | 178.7° | 167.3° |
| C54 | C41 | C40 | H40 | 57.7° | 48.8° |
| C41 | C54 | H542 | H541 | 118.1° | 119.0° |
| C50 | C47 | O48 | C46 | 179.7° | 180.0° |
| C50 | C47 | O48 | C49 | 92.8° | 90.0° |
| C50 | C47 | C46 | C45 | 1.6° | 0.3° |
| C50 | C47 | C46 | O47 | 180.0° | 179.8° |
| C47 | C50 | C51 | H512 | 89.3° | 90.0° |
| C47 | C50 | C51 | H511 | 30.7° | 150.0° |
| C47 | C50 | C51 | H513 | 150.7° | 30.0° |
| C47 | C50 | C52 | H52 | 178.3° | 179.9° |
| N39 | C38 | C37 | H381 | 119.5° | 119.7° |
| N39 | C38 | C37 | H382 | 119.5° | 119.7° |
| C38 | N39 | C24 | H39 | 120.5° | 123.4° |
| N39 | C38 | C37 | C36 | 58.6° | 50.5° |
| C38 | N39 | C24 | C25 | 83.8° | 172.8° |
| C38 | N39 | C24 | C23 | 171.8° | 67.7° |
| C38 | N39 | C24 | C28 | 43.5° | 52.5° |
| N39 | C38 | C37 | H371 | 178.5° | 170.6° |
| N39 | C38 | C37 | H372 | 61.3° | 69.6° |
| N39 | C38 | H381 | H382 | 121.5° | 120.5° |
| C37 | C38 | N39 | C24 | 71.0° | 71.3° |
| C38 | C37 | C36 | H371 | 119.9° | 120.2° |
| C38 | C37 | C36 | H372 | 119.9° | 120.1° |
| C38 | C37 | C36 | C28 | 26.1° | 17.0° |
| C38 | C37 | C36 | C35 | 154.5° | 163.3° |
| C38 | C37 | H371 | H372 | 120.4° | 119.7° |
| C37 | C38 | H381 | H382 | 121.4° | 120.5° |
| C37 | C38 | N39 | H39 | 49.4° | 165.3° |
| C53 | C45 | C46 | C47 | 0.3° | 0.3° |
| C53 | C45 | C44 | N42 | 37.5° | 23.8° |
| C53 | C45 | C46 | C44 | 179.0° | 179.5° |
| C53 | C45 | C46 | O47 | 178.6° | 179.7° |
| C53 | C45 | C44 | C21 | 85.9° | 95.4° |
| C53 | C45 | C44 | H44 | 156.2° | 145.0° |
| C45 | C53 | C52 | H52 | 179.6° | 179.4° |
| C45 | C53 | C54 | H542 | 129.6° | 132.4° |
| C45 | C53 | C54 | H541 | 111.6° | 108.6° |
| C43 | N42 | C41 | C44 | 122.9° | 123.1° |
| C43 | N42 | C41 | C40 | 168.4° | 179.4° |
| C43 | N42 | C44 | C45 | 61.3° | 67.0° |
| C43 | N42 | C44 | C21 | 174.7° | 174.9° |
| C43 | N42 | C41 | H41 | 52.4° | 61.9° |
| N42 | C43 | H432 | H433 | 120.0° | 120.0° |
| N42 | C43 | H432 | H431 | 120.0° | 120.0° |
| N42 | C43 | H433 | H431 | 120.0° | 120.0° |
| C43 | N42 | C44 | H44 | 57.2° | 54.5° |
| N42 | C41 | C40 | H41 | 116.5° | 117.5° |
| C41 | N42 | C44 | C45 | 60.6° | 56.1° |
| N42 | C41 | C40 | N22 | 66.7° | 52.9° |
| C41 | N42 | C44 | C21 | 63.4° | 61.9° |
| N42 | C41 | C40 | O40 | 53.4° | 67.9° |
| N42 | C41 | C40 | H40 | 177.0° | 173.6° |
| C41 | N42 | C43 | H432 | 180.0° | 56.0° |
| C41 | N42 | C43 | H433 | 60.0° | 176.0° |
| C41 | N42 | C43 | H431 | 60.0° | 63.9° |
| C41 | N42 | C44 | H44 | 179.1° | 177.7° |
| N42 | C41 | C54 | H542 | 103.8° | 164.3° |
| N42 | C41 | C54 | H541 | 137.4° | 76.7° |
| C40 | C41 | N42 | C44 | 68.7° | 57.5° |
| C41 | C40 | N22 | O40 | 120.1° | 120.8° |
| C41 | C40 | N22 | H40 | 116.1° | 120.7° |
| C41 | C40 | N22 | C21 | 59.3° | 53.0° |
| C41 | C40 | N22 | C2 | 174.4° | 174.1° |
| C41 | C40 | O40 | H40 | 119.5° | 118.5° |
| C40 | C41 | C54 | H542 | 139.0° | 39.4° |
| C40 | C41 | C54 | H541 | 20.2° | 158.3° |
| C41 | C40 | O40 | H42 | 180.0° | 62.5° |
| O26 | C25 | C24 | N39 | 12.4° | 145.8° |
| O26 | C25 | C24 | O27 | 174.1° | 180.0° |
| O26 | C25 | C24 | C23 | 100.5° | 26.3° |
| O26 | C25 | C24 | C28 | 139.1° | 93.2° |
| O26 | C25 | O27 | C1 | 0.0° | 0.0° |
| N39 | C24 | C25 | C23 | 112.8° | 119.5° |
| N39 | C24 | C25 | C28 | 126.7° | 121.0° |
| N39 | C24 | C25 | O27 | 173.6° | 34.2° |
| N39 | C24 | C23 | C28 | 126.4° | 121.0° |
| N39 | C24 | C28 | C36 | 7.7° | 17.6° |
| N39 | C24 | C23 | S | 47.7° | 64.0° |
| N39 | C24 | C28 | C29 | 172.7° | 162.4° |
| N39 | C24 | C23 | H232 | 73.5° | 56.1° |
| N39 | C24 | C23 | H231 | 168.7° | 176.0° |
| C24 | N39 | C38 | H381 | 48.4° | 48.5° |
| C24 | N39 | C38 | H382 | 169.5° | 169.0° |
| C37 | C36 | C28 | C24 | 0.1° | 0.5° |
| C37 | C36 | C28 | C35 | 179.3° | 179.7° |
| C37 | C36 | C28 | C29 | 179.7° | 179.5° |
| C37 | C36 | C35 | C33 | 179.7° | 179.6° |
| C37 | C36 | C35 | H35 | 0.3° | 0.5° |
| C36 | C37 | H371 | H372 | 120.3° | 119.8° |
| C36 | C37 | C38 | H381 | 60.9° | 69.3° |
| C36 | C37 | C38 | H382 | 178.1° | 170.2° |
| O48 | C47 | C46 | C45 | 178.7° | 179.8° |
| O48 | C47 | C46 | O47 | 0.3° | 0.2° |
| C47 | O48 | C49 | H491 | 180.0° | 60.0° |
| C47 | O48 | C49 | H492 | 60.0° | 180.0° |
| C47 | O48 | C49 | H493 | 60.0° | 60.0° |
| C46 | C47 | O48 | C49 | 86.9° | 90.0° |
| C47 | C46 | C45 | O47 | 178.3° | 180.0° |
| C47 | C46 | C45 | C44 | 178.7° | 179.2° |
| C47 | C46 | O47 | H47 | 180.0° | 94.7° |
| O48 | C49 | H491 | H492 | 120.0° | 120.0° |
| O48 | C49 | H491 | H493 | 120.0° | 120.0° |
| O48 | C49 | H492 | H493 | 120.0° | 120.0° |
| N42 | C44 | C45 | C46 | 141.5° | 156.7° |
| N42 | C44 | C45 | C21 | 123.4° | 119.2° |
| N42 | C44 | C45 | H44 | 118.7° | 121.2° |
| N42 | C44 | C21 | H44 | 117.9° | 120.4° |
| N42 | C44 | C21 | N22 | 52.5° | 61.1° |
| N42 | C44 | C21 | C20 | 177.0° | 178.5° |
| N42 | C44 | C21 | H21 | 64.4° | 61.2° |
| C44 | N42 | C41 | H41 | 175.2° | 175.0° |
| C44 | N42 | C43 | H432 | 58.8° | 178.4° |
| C44 | N42 | C43 | H433 | 61.2° | 61.5° |
| C44 | N42 | C43 | H431 | 178.8° | 58.5° |
| C46 | C45 | C44 | C21 | 95.2° | 84.1° |
| C46 | C45 | C44 | H44 | 22.8° | 35.5° |
| C45 | C46 | O47 | H47 | 1.7° | 85.2° |
| C44 | C45 | C46 | O47 | 0.4° | 0.9° |
| C45 | C44 | C21 | H44 | 118.2° | 120.1° |
| C45 | C44 | C21 | N22 | 71.4° | 58.4° |
| C45 | C44 | C21 | C20 | 53.1° | 59.0° |
| C45 | C44 | C21 | H21 | 171.8° | 179.3° |
| C40 | N22 | C21 | C44 | 50.4° | 56.1° |
| C40 | N22 | C21 | C2 | 124.0° | 119.7° |
| C40 | N22 | C2 | C1 | 90.6° | 66.9° |
| C40 | N22 | C21 | C20 | 178.0° | 172.0° |
| C40 | N22 | C2 | C3 | 149.6° | 172.5° |
| C40 | N22 | C2 | H2 | 25.6° | 51.9° |
| C40 | N22 | C21 | H21 | 66.0° | 65.9° |
| N22 | C40 | O40 | H40 | 120.0° | 118.5° |
| N22 | C40 | C41 | H41 | 176.8° | 170.4° |
| N22 | C40 | O40 | H42 | 59.5° | 174.4° |
| C25 | C24 | C23 | C28 | 118.8° | 119.5° |
| C25 | C24 | C28 | C36 | 118.7° | 137.8° |
| C24 | C25 | O27 | C1 | 174.0° | 180.0° |
| C25 | C24 | C23 | S | 162.5° | 55.5° |
| C25 | C24 | C28 | C29 | 60.9° | 42.2° |
| C25 | C24 | C23 | H232 | 41.4° | 175.5° |
| C25 | C24 | C23 | H231 | 76.4° | 64.5° |
| C25 | C24 | N39 | H39 | 155.7° | 63.8° |
| O27 | C25 | C24 | C23 | 73.6° | 153.7° |
| O27 | C25 | C24 | C28 | 46.8° | 86.9° |
| C25 | O27 | C1 | C2 | 107.9° | 180.0° |
| C25 | O27 | C1 | H11A | 12.6° | 60.0° |
| C25 | O27 | C1 | H12A | 131.6° | 60.0° |
| C23 | C24 | C28 | C36 | 132.5° | 102.7° |
| C24 | C23 | S | H232 | 121.1° | 120.0° |
| C24 | C23 | S | H231 | 121.1° | 120.0° |
| C23 | C24 | C28 | C29 | 47.9° | 77.3° |
| C24 | C23 | S | H1 | 180.0° | 180.0° |
| C24 | C23 | H232 | H231 | 116.5° | 120.0° |
| C23 | C24 | N39 | H39 | 51.2° | 55.7° |
| C24 | C28 | C36 | C29 | 179.6° | 180.0° |
| C24 | C28 | C36 | C35 | 179.4° | 179.8° |
| C28 | C24 | C23 | S | 78.7° | 175.0° |
| C24 | C28 | C29 | C30 | 179.0° | 179.8° |
| C28 | C24 | C23 | H232 | 160.1° | 65.0° |
| C28 | C24 | C23 | H231 | 42.3° | 55.0° |
| C24 | C28 | C29 | H29 | 1.0° | 0.1° |
| C28 | C24 | N39 | H39 | 77.0° | 175.9° |
| C28 | C36 | C35 | C33 | 0.4° | 0.1° |
| C36 | C28 | C29 | C30 | 1.4° | 0.1° |
| C36 | C28 | C29 | H29 | 178.6° | 179.9° |
| C28 | C36 | C35 | H35 | 179.6° | 179.8° |
| C28 | C36 | C37 | H371 | 146.0° | 137.2° |
| C28 | C36 | C37 | H372 | 93.8° | 103.1° |
| C35 | C36 | C28 | C29 | 0.9° | 0.2° |
| C36 | C35 | C33 | H35 | 180.0° | 180.0° |
| C36 | C35 | C33 | C30 | 0.2° | 0.0° |
| C36 | C35 | C33 | O34 | 179.1° | 180.0° |
| C35 | C36 | C37 | H371 | 34.7° | 43.1° |
| C35 | C36 | C37 | H372 | 85.5° | 76.7° |
| C44 | C21 | N22 | C20 | 127.6° | 115.8° |
| C44 | C21 | N22 | H21 | 116.4° | 122.0° |
| C44 | C21 | N22 | C2 | 174.3° | 175.8° |
| C44 | C21 | C20 | H21 | 118.5° | 120.3° |
| C44 | C21 | C20 | C19 | 176.3° | 167.2° |
| C44 | C21 | C20 | H20 | 63.7° | 72.4° |
| C44 | C21 | C20 | H20A | 56.2° | 46.8° |
| C21 | N22 | C2 | C1 | 144.7° | 171.2° |
| N22 | C21 | C20 | H21 | 116.3° | 122.4° |
| C21 | N22 | C2 | C3 | 24.8° | 50.5° |
| N22 | C21 | C20 | C19 | 58.6° | 49.9° |
| C21 | N22 | C2 | H2 | 99.2° | 70.1° |
| N22 | C21 | C20 | H20 | 61.5° | 170.3° |
| N22 | C21 | C20 | H20A | 178.7° | 70.5° |
| C21 | N22 | C40 | O40 | 60.8° | 67.8° |
| C21 | N22 | C40 | H40 | 175.3° | 173.7° |
| N22 | C21 | C44 | H44 | 170.4° | 178.5° |
| N22 | C2 | C1 | O27 | 80.5° | 67.4° |
| N22 | C2 | C1 | C3 | 124.6° | 122.4° |
| N22 | C2 | C1 | H2 | 116.9° | 118.8° |
| C2 | N22 | C21 | C20 | 58.0° | 68.3° |
| N22 | C2 | C3 | H2 | 124.1° | 120.6° |
| N22 | C2 | C3 | C19 | 8.0° | 17.2° |
| N22 | C2 | C3 | C4 | 174.9° | 162.9° |
| N22 | C2 | C1 | H11A | 40.0° | 172.7° |
| N22 | C2 | C1 | H12A | 158.9° | 52.6° |
| C2 | N22 | C21 | H21 | 57.9° | 53.8° |
| C2 | N22 | C40 | O40 | 65.5° | 53.3° |
| C2 | N22 | C40 | H40 | 58.4° | 65.2° |
| O27 | C1 | C2 | H11A | 120.5° | 120.0° |
| O27 | C1 | C2 | H12A | 120.6° | 120.0° |
| O27 | C1 | C2 | C3 | 44.1° | 55.0° |
| O27 | C1 | H11A | H12A | 118.4° | 120.0° |
| O27 | C1 | C2 | H2 | 162.6° | 173.9° |
| C1 | C2 | C3 | H2 | 117.9° | 118.8° |
| C1 | C2 | C3 | C19 | 110.0° | 137.9° |
| C1 | C2 | C3 | C4 | 67.1° | 42.2° |
| C2 | C1 | H11A | H12A | 118.4° | 120.0° |
| S | C23 | H232 | H231 | 116.5° | 120.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C33 | 1.3° | 0.0° |
| C28 | C29 | C30 | O31 | 179.6° | 180.0° |
| C35 | C33 | C30 | C29 | 0.7° | 0.1° |
| C35 | C33 | C30 | O34 | 179.4° | 180.0° |
| C35 | C33 | C30 | O31 | 179.2° | 179.9° |
| C35 | C33 | O34 | H34 | 180.0° | 89.9° |
| C21 | C20 | C19 | H20 | 120.1° | 120.4° |
| C21 | C20 | C19 | H20A | 120.1° | 120.4° |
| C21 | C20 | C19 | C3 | 27.5° | 17.5° |
| C21 | C20 | C19 | C14 | 148.3° | 163.1° |
| C21 | C20 | H20 | H20A | 119.8° | 119.1° |
| C20 | C21 | C44 | H44 | 65.1° | 61.1° |
| C2 | C3 | C19 | C20 | 5.7° | 1.2° |
| C2 | C3 | C19 | C4 | 177.2° | 179.9° |
| C2 | C3 | C19 | C14 | 178.4° | 179.5° |
| C2 | C3 | C4 | O5 | 3.1° | 0.3° |
| C2 | C3 | C4 | C8 | 177.7° | 179.6° |
| C3 | C2 | C1 | H11A | 164.6° | 64.9° |
| C3 | C2 | C1 | H12A | 76.4° | 175.0° |
| C29 | C30 | C33 | O31 | 178.4° | 180.0° |
| C29 | C30 | C33 | O34 | 178.7° | 179.9° |
| C29 | C30 | O31 | C32 | 1.3° | 0.0° |
| C20 | C19 | C3 | C14 | 175.9° | 179.3° |
| C20 | C19 | C3 | C4 | 177.1° | 178.9° |
| C20 | C19 | C14 | O15 | 2.2° | 1.0° |
| C20 | C19 | C14 | C9 | 177.2° | 179.0° |
| C19 | C20 | H20 | H20A | 119.8° | 119.2° |
| C19 | C20 | C21 | H21 | 57.7° | 72.5° |
| C33 | C30 | O31 | C32 | 179.7° | 180.0° |
| C33 | C30 | C29 | H29 | 178.7° | 179.9° |
| C30 | C33 | O34 | H34 | 0.6° | 90.0° |
| C30 | C33 | C35 | H35 | 179.8° | 180.0° |
| O34 | C33 | C30 | O31 | 0.2° | 0.1° |
| O34 | C33 | C35 | H35 | 0.9° | 0.1° |
| C19 | C3 | C4 | O5 | 179.7° | 179.8° |
| C19 | C3 | C4 | C8 | 0.4° | 0.3° |
| C3 | C19 | C14 | O15 | 178.0° | 179.7° |
| C3 | C19 | C14 | C9 | 1.3° | 0.3° |
| C19 | C3 | C2 | H2 | 132.1° | 103.4° |
| C3 | C19 | C20 | H20 | 92.5° | 137.9° |
| C3 | C19 | C20 | H20A | 147.6° | 102.9° |
| C4 | C3 | C19 | C14 | 1.2° | 0.4° |
| C3 | C4 | O5 | C8 | 179.3° | 179.9° |
| C3 | C4 | O5 | C6 | 170.6° | 163.6° |
| C3 | C4 | C8 | C9 | 0.4° | 0.1° |
| C3 | C4 | C8 | O7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 50.8° | 76.5° |
| O31 | C30 | C29 | H29 | 0.4° | 0.1° |
| C30 | O31 | C32 | H321 | 180.0° | 60.1° |
| C30 | O31 | C32 | H322 | 60.0° | 60.0° |
| C30 | O31 | C32 | H323 | 60.0° | 180.0° |
| C19 | C14 | O15 | C9 | 179.4° | 180.0° |
| C19 | C14 | O15 | C16 | 103.0° | 90.0° |
| C19 | C14 | C9 | C8 | 0.6° | 0.1° |
| C19 | C14 | C9 | C10 | 178.2° | 180.0° |
| C14 | C19 | C20 | H20 | 91.6° | 42.7° |
| C14 | C19 | C20 | H20A | 28.3° | 76.4° |
| O5 | C4 | C8 | C9 | 179.0° | 180.0° |
| O5 | C4 | C8 | O7 | 0.5° | 0.1° |
| C4 | O5 | C6 | O7 | 13.9° | 25.9° |
| C4 | O5 | C6 | H62 | 105.3° | 144.5° |
| C4 | O5 | C6 | H61 | 133.2° | 92.8° |
| C6 | O5 | C4 | C8 | 8.7° | 16.5° |
| O5 | C6 | O7 | C8 | 14.2° | 25.8° |
| O5 | C6 | O7 | H62 | 119.3° | 118.6° |
| O5 | C6 | O7 | H61 | 119.3° | 118.6° |
| O5 | C6 | H62 | H61 | 122.1° | 122.6° |
| C4 | C8 | C9 | C14 | 0.3° | 0.0° |
| C4 | C8 | C9 | O7 | 179.4° | 179.9° |
| C4 | C8 | O7 | C6 | 9.4° | 16.4° |
| C4 | C8 | C9 | C10 | 179.1° | 179.9° |
| O31 | C32 | H321 | H322 | 120.0° | 120.0° |
| O31 | C32 | H321 | H323 | 120.0° | 119.9° |
| O31 | C32 | H322 | H323 | 120.0° | 120.0° |
| C18 | C16 | O15 | C14 | 6.0° | 179.7° |
| C18 | C16 | O15 | O17 | 178.5° | 179.7° |
| C16 | C18 | H181 | H182 | 120.0° | 120.0° |
| C16 | C18 | H181 | H183 | 120.0° | 119.9° |
| C16 | C18 | H182 | H183 | 120.0° | 120.0° |
| C14 | O15 | C16 | O17 | 172.5° | 0.0° |
| O15 | C14 | C9 | C8 | 178.8° | 179.9° |
| O15 | C14 | C9 | C10 | 2.5° | 0.0° |
| C9 | C14 | O15 | C16 | 77.6° | 90.0° |
| C14 | C9 | C8 | C10 | 178.8° | 179.9° |
| C14 | C9 | C8 | O7 | 179.7° | 179.9° |
| C14 | C9 | C10 | H13 | 90.7° | 90.1° |
| C14 | C9 | C10 | H12 | 149.3° | 29.9° |
| C14 | C9 | C10 | H11 | 29.3° | 150.0° |
| O15 | C16 | C18 | H181 | 178.3° | 179.7° |
| O15 | C16 | C18 | H182 | 58.3° | 59.7° |
| O15 | C16 | C18 | H183 | 61.8° | 60.3° |
| O17 | C16 | C18 | H181 | 0.0° | 0.0° |
| O17 | C16 | C18 | H182 | 120.0° | 120.0° |
| O17 | C16 | C18 | H183 | 120.0° | 120.0° |
| C9 | C8 | O7 | C6 | 170.0° | 163.5° |
| C8 | C9 | C10 | H13 | 90.6° | 90.0° |
| C8 | C9 | C10 | H12 | 29.4° | 149.9° |
| C8 | C9 | C10 | H11 | 149.4° | 29.9° |
| O7 | C8 | C9 | C10 | 1.5° | 0.2° |
| C8 | O7 | C6 | H62 | 105.1° | 144.5° |
| C8 | O7 | C6 | H61 | 133.5° | 92.8° |
| O7 | C6 | H62 | H61 | 122.1° | 122.7° |
| C9 | C10 | H13 | H12 | 120.0° | 120.0° |
| C9 | C10 | H13 | H11 | 120.0° | 119.9° |
| C9 | C10 | H12 | H11 | 120.0° | 120.0° |
| H11A | C1 | C2 | H2 | 76.9° | 53.9° |
| H12A | C1 | C2 | H2 | 42.0° | 66.2° |
| H13 | C10 | H12 | H11 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H20 | C20 | C21 | H21 | 177.8° | 47.9° |
| H20A | C20 | C21 | H21 | 62.3° | 167.1° |
| H21 | C21 | C44 | H44 | 53.6° | 59.2° |
| H1 | S | C23 | H232 | 58.9° | 60.0° |
| H1 | S | C23 | H231 | 58.9° | 60.0° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
| H371 | C37 | C38 | H381 | 59.0° | 50.9° |
| H371 | C37 | C38 | H382 | 62.0° | 69.7° |
| H372 | C37 | C38 | H381 | 179.2° | 170.7° |
| H372 | C37 | C38 | H382 | 58.2° | 50.1° |
| H381 | C38 | N39 | H39 | 168.9° | 74.9° |
| H382 | C38 | N39 | H39 | 70.0° | 45.6° |
| O40 | C40 | C41 | H41 | 63.1° | 49.6° |
| H40 | C40 | C41 | H41 | 60.5° | 68.9° |
| H40 | C40 | O40 | H42 | 60.5° | 56.0° |
| H41 | C41 | C54 | H542 | 20.5° | 78.7° |
| H41 | C41 | C54 | H541 | 98.3° | 40.2° |
| H432 | C43 | H433 | H431 | 120.0° | 120.0° |
| H491 | C49 | H492 | H493 | 120.0° | 119.9° |
| H512 | C51 | H511 | H513 | 120.0° | 120.0° |
