AA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N36 | sing | 1.40Å | 1.43Å | |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.47Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.43Å | 1.43Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | N24 | sing | 1.47Å | 1.47Å | |
| N24 | C25 | sing | 1.47Å | 1.48Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | O28 | doub | 1.21Å | 1.23Å | |
| C27 | N29 | sing | 1.35Å | 1.37Å | |
| N29 | C30 | sing | 1.46Å | 1.47Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | C35 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| N36 | C37 | sing | 1.40Å | 1.44Å | |
| N36 | S43 | sing | 1.66Å | 1.69Å | |
| C37 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C37 | C42 | doub | 1.39Å | 1.38Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| S43 | C44 | sing | 1.81Å | 1.77Å | |
| S43 | O45 | doub | 1.42Å | 1.45Å | |
| S43 | O46 | doub | 1.42Å | 1.45Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N24 | H24 | sing | 1.01Å | 1.00Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 107.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H21C | 110.1° | 109.5° |
| C1 | C2 | H22C | 110.4° | 109.5° |
| C2 | N3 | C4 | 116.4° | 120.0° |
| N3 | C2 | H21C | 110.0° | 109.5° |
| N3 | C2 | H22C | 110.4° | 109.4° |
| C2 | N3 | H3 | 107.2° | 120.0° |
| N3 | C4 | C5 | 116.7° | 120.0° |
| N3 | C4 | C9 | 125.0° | 120.0° |
| C4 | N3 | H3 | 107.2° | 120.0° |
| C5 | C4 | C9 | 118.3° | 120.1° |
| C4 | C5 | C6 | 121.3° | 120.2° |
| C4 | C5 | H5 | 119.3° | 119.9° |
| C4 | C9 | C8 | 119.8° | 119.9° |
| C4 | C9 | H9 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | N36 | 121.5° | 119.9° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C7 | C6 | N36 | 117.9° | 120.0° |
| C6 | C7 | C8 | 118.3° | 119.9° |
| C6 | C7 | H7 | 120.8° | 120.1° |
| C6 | N36 | C37 | 116.7° | 120.0° |
| C6 | N36 | S43 | 124.4° | 120.0° |
| C7 | C8 | C9 | 121.6° | 119.8° |
| C7 | C8 | C10 | 118.1° | 120.1° |
| C8 | C7 | H7 | 120.8° | 120.0° |
| C9 | C8 | C10 | 120.3° | 120.1° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C10 | O11 | 120.1° | 120.0° |
| C8 | C10 | N12 | 115.8° | 120.0° |
| O11 | C10 | N12 | 124.2° | 120.0° |
| C10 | N12 | C13 | 120.9° | 120.1° |
| C10 | N12 | H12 | 119.5° | 120.0° |
| N12 | C13 | C14 | 108.8° | 109.5° |
| N12 | C13 | C21 | 109.3° | 109.5° |
| C13 | N12 | H12 | 119.5° | 120.0° |
| N12 | C13 | H13 | 111.7° | 109.4° |
| C14 | C13 | C21 | 114.1° | 109.5° |
| C13 | C14 | C15 | 112.9° | 109.5° |
| C14 | C13 | H13 | 106.8° | 109.5° |
| C13 | C14 | H141 | 108.4° | 109.4° |
| C13 | C14 | H142 | 107.6° | 109.5° |
| C13 | C21 | O22 | 111.8° | 109.5° |
| C13 | C21 | C23 | 113.1° | 109.4° |
| C21 | C13 | H13 | 106.2° | 109.5° |
| C13 | C21 | H21 | 103.9° | 109.5° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | C20 | 119.9° | 120.0° |
| C15 | C14 | H141 | 108.4° | 109.4° |
| C15 | C14 | H142 | 107.6° | 109.5° |
| C16 | C15 | C20 | 119.9° | 120.0° |
| C15 | C16 | C17 | 118.9° | 120.0° |
| C15 | C16 | H16 | 120.6° | 119.9° |
| C15 | C20 | C19 | 120.8° | 120.0° |
| C15 | C20 | H20 | 119.6° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| C16 | C17 | H17 | 119.5° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| O22 | C21 | C23 | 104.5° | 109.5° |
| O22 | C21 | H21 | 112.6° | 109.5° |
| C21 | O22 | H22 | 109.5° | 114.0° |
| C21 | C23 | N24 | 108.4° | 109.4° |
| C23 | C21 | H21 | 111.3° | 109.5° |
| C21 | C23 | H231 | 109.8° | 109.5° |
| C21 | C23 | H232 | 110.1° | 109.4° |
| C23 | N24 | C25 | 114.5° | 111.0° |
| N24 | C23 | H231 | 109.8° | 109.5° |
| N24 | C23 | H232 | 110.1° | 109.5° |
| C23 | N24 | H24 | 107.8° | 111.0° |
| N24 | C25 | C26 | 111.0° | 109.5° |
| N24 | C25 | C27 | 110.9° | 109.4° |
| C25 | N24 | H24 | 107.8° | 111.0° |
| N24 | C25 | H25 | 108.1° | 109.5° |
| C26 | C25 | C27 | 111.5° | 109.5° |
| C26 | C25 | H25 | 107.5° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.4° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C25 | C27 | O28 | 123.4° | 120.0° |
| C25 | C27 | N29 | 113.1° | 120.0° |
| C27 | C25 | H25 | 107.6° | 109.5° |
| O28 | C27 | N29 | 123.5° | 120.0° |
| C27 | N29 | C30 | 118.7° | 120.0° |
| C27 | N29 | H29 | 120.6° | 120.0° |
| N29 | C30 | C31 | 108.5° | 109.4° |
| N29 | C30 | C35 | 110.1° | 109.5° |
| C30 | N29 | H29 | 120.7° | 120.0° |
| N29 | C30 | H30 | 109.9° | 109.4° |
| C31 | C30 | C35 | 110.1° | 109.5° |
| C30 | C31 | C32 | 112.4° | 109.4° |
| C31 | C30 | H30 | 109.9° | 109.5° |
| C30 | C31 | H311 | 108.5° | 109.5° |
| C30 | C31 | H312 | 107.8° | 109.5° |
| C30 | C35 | C34 | 112.5° | 109.5° |
| C35 | C30 | H30 | 108.3° | 109.5° |
| C30 | C35 | H351 | 108.5° | 109.5° |
| C30 | C35 | H352 | 107.8° | 109.5° |
| C31 | C32 | C33 | 107.3° | 109.5° |
| C32 | C31 | H311 | 108.5° | 109.5° |
| C32 | C31 | H312 | 107.8° | 109.5° |
| C31 | C32 | H321 | 110.2° | 109.5° |
| C31 | C32 | H322 | 110.7° | 109.5° |
| C32 | C33 | C34 | 109.8° | 109.4° |
| C33 | C32 | H321 | 110.2° | 109.5° |
| C33 | C32 | H322 | 110.6° | 109.4° |
| C32 | C33 | H331 | 109.4° | 109.5° |
| C32 | C33 | H332 | 109.3° | 109.5° |
| C33 | C34 | C35 | 111.6° | 109.5° |
| C34 | C33 | H331 | 109.4° | 109.5° |
| C34 | C33 | H332 | 109.2° | 109.4° |
| C33 | C34 | H341 | 108.8° | 109.5° |
| C33 | C34 | H342 | 108.3° | 109.5° |
| C34 | C35 | H351 | 108.5° | 109.5° |
| C34 | C35 | H352 | 107.8° | 109.5° |
| C35 | C34 | H341 | 108.8° | 109.4° |
| C35 | C34 | H342 | 108.3° | 109.5° |
| C37 | N36 | S43 | 116.9° | 120.0° |
| N36 | C37 | C38 | 119.0° | 120.1° |
| N36 | C37 | C42 | 119.1° | 120.1° |
| N36 | S43 | C44 | 104.2° | 104.4° |
| N36 | S43 | O45 | 106.7° | 104.3° |
| N36 | S43 | O46 | 107.7° | 104.3° |
| C38 | C37 | C42 | 121.8° | 119.8° |
| C37 | C38 | C39 | 119.4° | 119.9° |
| C37 | C38 | H38 | 120.3° | 120.0° |
| C37 | C42 | C41 | 118.4° | 119.9° |
| C37 | C42 | H42 | 120.8° | 120.0° |
| C38 | C39 | C40 | 119.5° | 120.1° |
| C39 | C38 | H38 | 120.3° | 120.0° |
| C38 | C39 | H39 | 120.2° | 120.0° |
| C39 | C40 | C41 | 120.7° | 120.1° |
| C40 | C39 | H39 | 120.2° | 119.9° |
| C39 | C40 | H40 | 119.6° | 119.9° |
| C40 | C41 | C42 | 120.1° | 120.1° |
| C41 | C40 | H40 | 119.7° | 120.0° |
| C40 | C41 | H41 | 119.9° | 119.9° |
| C41 | C42 | H42 | 120.8° | 120.1° |
| C42 | C41 | H41 | 120.0° | 119.9° |
| C44 | S43 | O45 | 109.3° | 110.6° |
| C44 | S43 | O46 | 107.8° | 110.5° |
| S43 | C44 | H441 | 109.5° | 109.5° |
| S43 | C44 | H442 | 109.5° | 109.5° |
| S43 | C44 | H443 | 109.5° | 109.5° |
| O45 | S43 | O46 | 120.0° | 121.0° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 108.2° | 109.5° |
| H141 | C14 | H142 | 112.1° | 109.5° |
| H231 | C23 | H232 | 108.6° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H311 | C31 | H312 | 111.8° | 109.5° |
| H351 | C35 | H352 | 111.9° | 109.4° |
| H321 | C32 | H322 | 107.8° | 109.5° |
| H331 | C33 | H332 | 109.7° | 109.5° |
| H341 | C34 | H342 | 111.1° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.4° |
| H441 | C44 | H443 | 109.5° | 109.4° |
| H442 | C44 | H443 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H21C | 120.0° | 120.0° |
| C1 | C2 | N3 | H22C | 120.7° | 120.0° |
| C1 | C2 | N3 | C4 | 89.8° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | C2 | H21C | H22C | 120.7° | 120.0° |
| C1 | C2 | N3 | H3 | 30.2° | 0.0° |
| C2 | N3 | C4 | H3 | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 175.8° | 180.0° |
| C2 | N3 | C4 | C9 | 2.5° | 0.3° |
| N3 | C2 | C1 | H11C | 11.9° | 180.0° |
| N3 | C2 | C1 | H12C | 108.1° | 60.0° |
| N3 | C2 | C1 | H13C | 131.9° | 60.0° |
| N3 | C2 | H21C | H22C | 120.7° | 120.0° |
| N3 | C4 | C5 | C9 | 178.4° | 179.7° |
| N3 | C4 | C5 | C6 | 178.9° | 180.0° |
| N3 | C4 | C9 | C8 | 179.5° | 179.7° |
| C4 | N3 | C2 | H21C | 150.1° | 60.0° |
| C4 | N3 | C2 | H22C | 30.8° | 60.0° |
| N3 | C4 | C5 | H5 | 1.1° | 0.0° |
| N3 | C4 | C9 | H9 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | N36 | 179.0° | 180.0° |
| C5 | C4 | C9 | C8 | 1.2° | 0.5° |
| C5 | C4 | N3 | H3 | 64.2° | 0.0° |
| C5 | C4 | C9 | H9 | 178.7° | 179.8° |
| C9 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C9 | C8 | C7 | 1.2° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C4 | C9 | C8 | C10 | 179.9° | 179.7° |
| C9 | C4 | N3 | H3 | 117.5° | 179.7° |
| C9 | C4 | C5 | H5 | 179.5° | 179.7° |
| C5 | C6 | C7 | N36 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | N36 | C37 | 122.1° | 62.8° |
| C5 | C6 | N36 | S43 | 41.2° | 117.2° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.2° |
| C6 | C7 | C8 | C10 | 179.3° | 180.0° |
| C7 | C6 | N36 | C37 | 57.3° | 117.2° |
| C7 | C6 | N36 | S43 | 139.4° | 62.8° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| N36 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | N36 | C37 | S43 | 164.6° | 180.0° |
| C6 | N36 | C37 | C38 | 111.3° | 122.1° |
| C6 | N36 | C37 | C42 | 68.1° | 57.6° |
| C6 | N36 | S43 | C44 | 92.7° | 84.4° |
| C6 | N36 | S43 | O45 | 22.9° | 159.6° |
| C6 | N36 | S43 | O46 | 153.0° | 31.7° |
| N36 | C6 | C5 | H5 | 1.0° | 0.0° |
| N36 | C6 | C7 | H7 | 1.0° | 0.1° |
| C7 | C8 | C9 | C10 | 178.9° | 179.8° |
| C7 | C8 | C10 | O11 | 43.6° | 0.0° |
| C7 | C8 | C10 | N12 | 137.5° | 180.0° |
| C7 | C8 | C9 | H9 | 178.8° | 179.8° |
| C9 | C8 | C10 | O11 | 135.4° | 179.8° |
| C9 | C8 | C10 | N12 | 43.5° | 0.2° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C8 | C10 | O11 | N12 | 178.8° | 179.9° |
| C8 | C10 | N12 | C13 | 168.6° | 180.0° |
| C10 | C8 | C9 | H9 | 0.1° | 0.0° |
| C10 | C8 | C7 | H7 | 0.7° | 0.0° |
| C8 | C10 | N12 | H12 | 11.4° | 0.1° |
| O11 | C10 | N12 | C13 | 10.3° | 0.0° |
| O11 | C10 | N12 | H12 | 169.7° | 180.0° |
| C10 | N12 | C13 | H12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 130.5° | 85.0° |
| C10 | N12 | C13 | C21 | 104.3° | 155.0° |
| C10 | N12 | C13 | H13 | 12.9° | 35.0° |
| N12 | C13 | C14 | C21 | 122.3° | 120.0° |
| N12 | C13 | C14 | H13 | 120.7° | 120.0° |
| N12 | C13 | C21 | H13 | 120.7° | 119.9° |
| N12 | C13 | C14 | C15 | 47.3° | 64.9° |
| N12 | C13 | C21 | O22 | 173.6° | 65.0° |
| N12 | C13 | C21 | C23 | 68.9° | 175.0° |
| N12 | C13 | C14 | H141 | 72.8° | 55.0° |
| N12 | C13 | C14 | H142 | 165.8° | 175.0° |
| N12 | C13 | C21 | H21 | 51.9° | 55.0° |
| C14 | C13 | C21 | H13 | 117.3° | 120.1° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 118.6° | 120.0° |
| C13 | C14 | C15 | C16 | 52.6° | 90.0° |
| C13 | C14 | C15 | C20 | 127.0° | 90.3° |
| C14 | C13 | C21 | O22 | 51.5° | 55.0° |
| C14 | C13 | C21 | C23 | 169.1° | 65.0° |
| C14 | C13 | N12 | H12 | 49.5° | 95.0° |
| C13 | C14 | H141 | H142 | 118.6° | 120.0° |
| C14 | C13 | C21 | H21 | 70.1° | 175.0° |
| C21 | C13 | C14 | C15 | 169.6° | 175.1° |
| C13 | C21 | O22 | C23 | 122.6° | 120.0° |
| C13 | C21 | O22 | H21 | 116.5° | 120.0° |
| C13 | C21 | C23 | H21 | 116.5° | 120.0° |
| C13 | C21 | C23 | N24 | 178.2° | 175.0° |
| C21 | C13 | N12 | H12 | 75.7° | 25.0° |
| C21 | C13 | C14 | H141 | 49.5° | 65.0° |
| C21 | C13 | C14 | H142 | 71.9° | 55.0° |
| C13 | C21 | O22 | H22 | 151.0° | 60.0° |
| C13 | C21 | C23 | H231 | 61.9° | 55.0° |
| C13 | C21 | C23 | H232 | 57.7° | 65.0° |
| C14 | C15 | C16 | C20 | 179.5° | 179.8° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C20 | C19 | 179.5° | 179.8° |
| C15 | C14 | C13 | H13 | 73.5° | 55.0° |
| C15 | C14 | H141 | H142 | 118.6° | 120.0° |
| C14 | C15 | C16 | H16 | 0.4° | 0.0° |
| C14 | C15 | C20 | H20 | 0.5° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C15 | C20 | C19 | 0.0° | 0.5° |
| C16 | C15 | C14 | H141 | 172.6° | 30.0° |
| C16 | C15 | C14 | H142 | 66.0° | 150.0° |
| C16 | C15 | C20 | H20 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.4° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C15 | C14 | H141 | 7.0° | 149.8° |
| C20 | C15 | C14 | H142 | 114.5° | 29.8° |
| C20 | C15 | C16 | H16 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 179.8° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.2° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C20 | C19 | C18 | H18 | 179.6° | 179.9° |
| O22 | C21 | C23 | H21 | 121.8° | 120.0° |
| O22 | C21 | C23 | N24 | 56.4° | 65.0° |
| O22 | C21 | C13 | H13 | 65.8° | 175.1° |
| O22 | C21 | C23 | H231 | 176.4° | 175.0° |
| O22 | C21 | C23 | H232 | 64.1° | 55.0° |
| C21 | C23 | N24 | H231 | 120.0° | 120.0° |
| C21 | C23 | N24 | H232 | 120.4° | 119.9° |
| C21 | C23 | N24 | C25 | 156.4° | 180.0° |
| C23 | C21 | C13 | H13 | 51.8° | 55.1° |
| C23 | C21 | O22 | H22 | 28.4° | 60.0° |
| C21 | C23 | H231 | H232 | 120.5° | 120.0° |
| C21 | C23 | N24 | H24 | 36.4° | 56.1° |
| C23 | N24 | C25 | H24 | 120.0° | 123.9° |
| C23 | N24 | C25 | C26 | 69.3° | 85.0° |
| C23 | N24 | C25 | C27 | 55.3° | 155.0° |
| N24 | C23 | C21 | H21 | 65.4° | 55.0° |
| N24 | C23 | H231 | H232 | 120.4° | 120.1° |
| C23 | N24 | C25 | H25 | 173.0° | 35.0° |
| N24 | C25 | C26 | C27 | 124.3° | 120.0° |
| N24 | C25 | C26 | H25 | 118.1° | 120.0° |
| N24 | C25 | C27 | H25 | 118.1° | 120.0° |
| N24 | C25 | C27 | O28 | 98.8° | 0.0° |
| N24 | C25 | C27 | N29 | 81.7° | 180.0° |
| C25 | N24 | C23 | H231 | 83.6° | 60.0° |
| C25 | N24 | C23 | H232 | 36.0° | 60.0° |
| N24 | C25 | C26 | H261 | 109.7° | 60.0° |
| N24 | C25 | C26 | H262 | 130.3° | 180.0° |
| N24 | C25 | C26 | H263 | 10.3° | 60.0° |
| C26 | C25 | C27 | H25 | 117.6° | 120.1° |
| C26 | C25 | C27 | O28 | 25.4° | 120.0° |
| C26 | C25 | C27 | N29 | 154.0° | 60.0° |
| C26 | C25 | N24 | H24 | 170.7° | 38.9° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C27 | O28 | N29 | 179.4° | 180.0° |
| C25 | C27 | N29 | C30 | 175.6° | 180.0° |
| C27 | C25 | N24 | H24 | 64.7° | 81.1° |
| C27 | C25 | C26 | H261 | 14.6° | 60.0° |
| C27 | C25 | C26 | H262 | 105.5° | 60.0° |
| C27 | C25 | C26 | H263 | 134.5° | 180.0° |
| C25 | C27 | N29 | H29 | 4.4° | 0.0° |
| O28 | C27 | N29 | C30 | 4.9° | 0.0° |
| O28 | C27 | C25 | H25 | 143.1° | 120.0° |
| O28 | C27 | N29 | H29 | 175.1° | 180.0° |
| C27 | N29 | C30 | H29 | 180.0° | 180.0° |
| C27 | N29 | C30 | C31 | 136.6° | 155.0° |
| C27 | N29 | C30 | C35 | 102.8° | 85.0° |
| N29 | C27 | C25 | H25 | 36.4° | 60.1° |
| C27 | N29 | C30 | H30 | 16.4° | 35.0° |
| N29 | C30 | C31 | C35 | 120.6° | 120.0° |
| N29 | C30 | C31 | H30 | 120.2° | 120.0° |
| N29 | C30 | C35 | H30 | 120.2° | 120.0° |
| N29 | C30 | C31 | C32 | 177.2° | 180.0° |
| N29 | C30 | C35 | C34 | 169.7° | 180.0° |
| N29 | C30 | C31 | H311 | 62.8° | 60.0° |
| N29 | C30 | C31 | H312 | 58.5° | 60.0° |
| N29 | C30 | C35 | H351 | 49.7° | 60.0° |
| N29 | C30 | C35 | H352 | 71.6° | 60.0° |
| C31 | C30 | C35 | H30 | 120.2° | 120.0° |
| C30 | C31 | C32 | H311 | 120.0° | 120.0° |
| C30 | C31 | C32 | H312 | 118.7° | 120.0° |
| C30 | C31 | C32 | C33 | 62.5° | 60.0° |
| C31 | C30 | C35 | C34 | 50.1° | 60.0° |
| C31 | C30 | N29 | H29 | 43.4° | 25.0° |
| C30 | C31 | H311 | H312 | 118.8° | 120.0° |
| C31 | C30 | C35 | H351 | 69.9° | 60.0° |
| C31 | C30 | C35 | H352 | 168.8° | 180.0° |
| C30 | C31 | C32 | H321 | 57.5° | 60.0° |
| C30 | C31 | C32 | H322 | 176.7° | 180.0° |
| C35 | C30 | C31 | C32 | 56.7° | 60.0° |
| C30 | C35 | C34 | C33 | 51.7° | 60.0° |
| C30 | C35 | C34 | H351 | 120.0° | 120.0° |
| C30 | C35 | C34 | H352 | 118.7° | 120.0° |
| C35 | C30 | N29 | H29 | 77.2° | 95.0° |
| C35 | C30 | C31 | H311 | 176.7° | 180.0° |
| C35 | C30 | C31 | H312 | 62.0° | 60.0° |
| C30 | C35 | H351 | H352 | 118.8° | 120.0° |
| C30 | C35 | C34 | H341 | 68.4° | 60.0° |
| C30 | C35 | C34 | H342 | 170.8° | 180.0° |
| C31 | C32 | C33 | H321 | 120.0° | 120.1° |
| C31 | C32 | C33 | H322 | 120.9° | 120.0° |
| C31 | C32 | C33 | C34 | 61.7° | 60.0° |
| C32 | C31 | C30 | H30 | 62.6° | 60.0° |
| C32 | C31 | H311 | H312 | 118.8° | 120.1° |
| C31 | C32 | H321 | H322 | 120.9° | 120.0° |
| C31 | C32 | C33 | H331 | 178.3° | 180.0° |
| C31 | C32 | C33 | H332 | 58.2° | 59.9° |
| C32 | C33 | C34 | H331 | 120.0° | 120.0° |
| C32 | C33 | C34 | H332 | 119.9° | 120.0° |
| C32 | C33 | C34 | C35 | 57.6° | 60.0° |
| C33 | C32 | C31 | H311 | 177.5° | 180.0° |
| C33 | C32 | C31 | H312 | 56.2° | 60.0° |
| C33 | C32 | H321 | H322 | 120.8° | 119.9° |
| C32 | C33 | H331 | H332 | 119.9° | 120.0° |
| C32 | C33 | C34 | H341 | 62.4° | 60.0° |
| C32 | C33 | C34 | H342 | 176.7° | 180.0° |
| C33 | C34 | C35 | H341 | 120.0° | 120.0° |
| C33 | C34 | C35 | H342 | 119.1° | 120.0° |
| C33 | C34 | C35 | H351 | 68.3° | 60.0° |
| C33 | C34 | C35 | H352 | 170.4° | 180.0° |
| C34 | C33 | C32 | H321 | 58.3° | 60.0° |
| C34 | C33 | C32 | H322 | 177.5° | 180.0° |
| C34 | C33 | H331 | H332 | 119.8° | 120.0° |
| C33 | C34 | H341 | H342 | 119.1° | 120.0° |
| C34 | C35 | C30 | H30 | 70.1° | 60.0° |
| C34 | C35 | H351 | H352 | 118.7° | 120.0° |
| C35 | C34 | C33 | H331 | 177.6° | 180.0° |
| C35 | C34 | C33 | H332 | 62.3° | 60.0° |
| C35 | C34 | H341 | H342 | 119.2° | 120.0° |
| N36 | C37 | C38 | C42 | 179.4° | 179.7° |
| N36 | C37 | C38 | C39 | 179.9° | 179.9° |
| N36 | C37 | C42 | C41 | 179.6° | 179.8° |
| C37 | N36 | S43 | C44 | 70.7° | 95.7° |
| C37 | N36 | S43 | O45 | 173.8° | 20.4° |
| C37 | N36 | S43 | O46 | 43.7° | 148.3° |
| N36 | C37 | C38 | H38 | 0.1° | 0.0° |
| N36 | C37 | C42 | H42 | 0.3° | 0.0° |
| S43 | N36 | C37 | C38 | 84.1° | 57.9° |
| S43 | N36 | C37 | C42 | 96.5° | 122.4° |
| N36 | S43 | C44 | O45 | 113.7° | 111.6° |
| N36 | S43 | C44 | O46 | 114.3° | 111.6° |
| N36 | S43 | O45 | O46 | 122.7° | 116.8° |
| N36 | S43 | C44 | H441 | 31.3° | 68.4° |
| N36 | S43 | C44 | H442 | 88.7° | 171.6° |
| N36 | S43 | C44 | H443 | 151.3° | 51.6° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.6° | 0.1° |
| C38 | C37 | C42 | C41 | 0.2° | 0.5° |
| C38 | C37 | C42 | H42 | 179.7° | 179.8° |
| C37 | C38 | C39 | H39 | 179.4° | 180.0° |
| C42 | C37 | C38 | C39 | 0.7° | 0.2° |
| C37 | C42 | C41 | C40 | 0.4° | 0.6° |
| C37 | C42 | C41 | H42 | 180.0° | 179.7° |
| C42 | C37 | C38 | H38 | 179.3° | 179.8° |
| C37 | C42 | C41 | H41 | 179.6° | 179.8° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.0° | 0.0° |
| C38 | C39 | C40 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.5° | 0.3° |
| C40 | C39 | C38 | H38 | 179.4° | 180.0° |
| C39 | C40 | C41 | H41 | 179.5° | 180.0° |
| C40 | C41 | C42 | H41 | 180.0° | 179.7° |
| C40 | C41 | C42 | H42 | 179.7° | 179.7° |
| C41 | C40 | C39 | H39 | 180.0° | 179.9° |
| C42 | C41 | C40 | H40 | 179.5° | 179.8° |
| C44 | S43 | O45 | O46 | 125.2° | 131.5° |
| S43 | C44 | H441 | H442 | 120.0° | 120.0° |
| S43 | C44 | H441 | H443 | 120.0° | 120.0° |
| S43 | C44 | H442 | H443 | 120.0° | 120.0° |
| O45 | S43 | C44 | H441 | 82.4° | 43.2° |
| O45 | S43 | C44 | H442 | 157.6° | 76.7° |
| O45 | S43 | C44 | H443 | 37.6° | 163.2° |
| O46 | S43 | C44 | H441 | 145.6° | 180.0° |
| O46 | S43 | C44 | H442 | 25.5° | 60.0° |
| O46 | S43 | C44 | H443 | 94.4° | 60.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 108.1° | 60.0° |
| H11C | C1 | C2 | H22C | 132.6° | 60.0° |
| H12C | C1 | C2 | H21C | 131.9° | 60.0° |
| H12C | C1 | C2 | H22C | 12.6° | 180.0° |
| H13C | C1 | C2 | H21C | 11.9° | 179.9° |
| H13C | C1 | C2 | H22C | 107.4° | 59.9° |
| H21C | C2 | N3 | H3 | 89.9° | 120.0° |
| H22C | C2 | N3 | H3 | 150.8° | 120.0° |
| H12 | N12 | C13 | H13 | 167.1° | 144.9° |
| H13 | C13 | C14 | H141 | 166.5° | 175.0° |
| H13 | C13 | C14 | H142 | 45.1° | 65.0° |
| H13 | C13 | C21 | H21 | 172.6° | 64.9° |
| H21 | C21 | O22 | H22 | 92.5° | 180.0° |
| H21 | C21 | C23 | H231 | 54.6° | 65.0° |
| H21 | C21 | C23 | H232 | 174.2° | 175.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| H18 | C18 | C19 | H19 | 0.4° | 0.1° |
| H231 | C23 | N24 | H24 | 156.4° | 176.0° |
| H232 | C23 | N24 | H24 | 84.0° | 63.9° |
| H24 | N24 | C25 | H25 | 53.0° | 159.0° |
| H25 | C25 | C26 | H261 | 132.2° | 180.0° |
| H25 | C25 | C26 | H262 | 12.2° | 60.0° |
| H25 | C25 | C26 | H263 | 107.8° | 60.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H29 | N29 | C30 | H30 | 163.6° | 145.0° |
| H30 | C30 | C31 | H311 | 57.4° | 60.0° |
| H30 | C30 | C31 | H312 | 178.7° | 179.9° |
| H30 | C30 | C35 | H351 | 169.9° | 180.0° |
| H30 | C30 | C35 | H352 | 48.6° | 60.0° |
| H311 | C31 | C32 | H321 | 62.5° | 60.0° |
| H311 | C31 | C32 | H322 | 56.7° | 60.1° |
| H312 | C31 | C32 | H321 | 176.2° | 180.0° |
| H312 | C31 | C32 | H322 | 64.6° | 59.9° |
| H351 | C35 | C34 | H341 | 171.6° | 180.0° |
| H351 | C35 | C34 | H342 | 50.8° | 60.0° |
| H352 | C35 | C34 | H341 | 50.3° | 60.0° |
| H352 | C35 | C34 | H342 | 70.5° | 60.0° |
| H321 | C32 | C33 | H331 | 61.7° | 60.0° |
| H321 | C32 | C33 | H332 | 178.2° | 180.0° |
| H322 | C32 | C33 | H331 | 57.4° | 60.0° |
| H322 | C32 | C33 | H332 | 62.7° | 60.1° |
| H331 | C33 | C34 | H341 | 57.6° | 60.0° |
| H331 | C33 | C34 | H342 | 63.2° | 60.0° |
| H332 | C33 | C34 | H341 | 177.8° | 180.0° |
| H332 | C33 | C34 | H342 | 56.9° | 60.0° |
| H38 | C38 | C39 | H39 | 0.6° | 0.1° |
| H42 | C42 | C41 | H41 | 0.3° | 0.0° |
| H39 | C39 | C40 | H40 | 0.0° | 0.0° |
| H40 | C40 | C41 | H41 | 0.5° | 0.1° |
| H441 | C44 | H442 | H443 | 120.0° | 119.9° |
