PRD_000613
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | S5 | sing | 1.76Å | 1.70Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.34Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | S5 | sing | 1.71Å | 1.70Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.34Å | |
| C6 | N7 | doub | 1.31Å | 1.34Å | |
| C6 | N8 | sing | 1.38Å | 1.34Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å | |
| C9 | N10 | sing | 1.47Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | C11 | sing | 1.35Å | 1.37Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.56Å | |
| C13 | N17 | sing | 1.47Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.55Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.35Å | 1.37Å | |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C18 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | N21 | sing | 1.47Å | 1.47Å | |
| C20 | C24 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | O31 | sing | 1.34Å | 1.22Å | |
| C23 | O32 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C30 | sing | 1.53Å | 1.55Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 111.5° | 109.1° |
| C2 | C1 | C6 | 124.8° | 125.4° |
| C1 | C2 | C3 | 112.1° | 113.3° |
| C1 | C2 | H2 | 124.0° | 123.3° |
| S5 | C1 | C6 | 123.7° | 125.5° |
| C1 | S5 | C4 | 93.1° | 91.6° |
| C1 | C6 | N7 | 120.3° | 120.0° |
| C1 | C6 | N8 | 119.9° | 120.0° |
| C3 | C2 | H2 | 123.9° | 123.4° |
| C2 | C3 | C4 | 112.0° | 115.1° |
| C2 | C3 | H3 | 124.0° | 122.5° |
| C4 | C3 | H3 | 124.0° | 122.5° |
| C3 | C4 | S5 | 111.3° | 110.9° |
| C3 | C4 | C9 | 124.6° | 124.5° |
| S5 | C4 | C9 | 124.1° | 124.5° |
| C4 | C9 | N10 | 110.4° | 109.5° |
| C4 | C9 | H91 | 109.2° | 109.5° |
| C4 | C9 | H92 | 109.1° | 109.5° |
| N7 | C6 | N8 | 119.8° | 120.0° |
| C6 | N7 | HN7 | 112.0° | 120.0° |
| C6 | N8 | HN81 | 120.0° | 120.0° |
| C6 | N8 | HN82 | 120.0° | 120.0° |
| HN81 | N8 | HN82 | 120.0° | 120.0° |
| N10 | C9 | H91 | 109.2° | 109.5° |
| N10 | C9 | H92 | 109.1° | 109.5° |
| C9 | N10 | C11 | 121.9° | 120.0° |
| C9 | N10 | HN10 | 119.0° | 119.9° |
| H91 | C9 | H92 | 109.8° | 109.4° |
| C11 | N10 | HN10 | 119.1° | 120.0° |
| N10 | C11 | O12 | 120.8° | 120.0° |
| N10 | C11 | C13 | 120.0° | 120.0° |
| O12 | C11 | C13 | 119.1° | 120.0° |
| C11 | C13 | C14 | 110.2° | 110.4° |
| C11 | C13 | N17 | 108.9° | 110.4° |
| C11 | C13 | H13 | 108.5° | 110.3° |
| C14 | C13 | N17 | 106.7° | 104.8° |
| C14 | C13 | H13 | 110.7° | 110.4° |
| C13 | C14 | C15 | 103.2° | 101.6° |
| C13 | C14 | H141 | 111.6° | 111.0° |
| C13 | C14 | H142 | 111.6° | 111.0° |
| N17 | C13 | H13 | 111.9° | 110.5° |
| C13 | N17 | C16 | 108.4° | 108.7° |
| C13 | N17 | C18 | 125.6° | 125.6° |
| C15 | C14 | H141 | 111.6° | 111.1° |
| C15 | C14 | H142 | 111.6° | 111.0° |
| C14 | C15 | C16 | 102.6° | 102.9° |
| C14 | C15 | H151 | 111.8° | 110.7° |
| C14 | C15 | H152 | 111.9° | 110.8° |
| H141 | C14 | H142 | 107.2° | 110.9° |
| C16 | C15 | H151 | 111.8° | 110.7° |
| C16 | C15 | H152 | 111.8° | 110.8° |
| C15 | C16 | N17 | 106.4° | 107.3° |
| C15 | C16 | H161 | 110.5° | 109.9° |
| C15 | C16 | H162 | 110.5° | 109.9° |
| H151 | C15 | H152 | 107.0° | 110.8° |
| N17 | C16 | H161 | 110.5° | 109.9° |
| N17 | C16 | H162 | 110.5° | 109.9° |
| C16 | N17 | C18 | 126.0° | 125.6° |
| H161 | C16 | H162 | 108.4° | 110.0° |
| N17 | C18 | O19 | 120.1° | 120.0° |
| N17 | C18 | C20 | 120.7° | 120.0° |
| O19 | C18 | C20 | 119.2° | 120.0° |
| C18 | C20 | N21 | 108.8° | 109.5° |
| C18 | C20 | C24 | 110.8° | 109.4° |
| C18 | C20 | H20 | 109.1° | 109.5° |
| N21 | C20 | C24 | 109.7° | 109.5° |
| N21 | C20 | H20 | 110.2° | 109.5° |
| C20 | N21 | C22 | 119.8° | 111.0° |
| C20 | N21 | HN21 | 106.2° | 111.0° |
| C24 | C20 | H20 | 108.3° | 109.5° |
| C20 | C24 | C25 | 110.9° | 109.4° |
| C20 | C24 | H241 | 109.0° | 109.5° |
| C20 | C24 | H242 | 109.0° | 109.5° |
| C22 | N21 | HN21 | 106.1° | 111.0° |
| N21 | C22 | C23 | 110.2° | 109.5° |
| N21 | C22 | H221 | 109.2° | 109.5° |
| N21 | C22 | H222 | 109.2° | 109.5° |
| C23 | C22 | H221 | 109.2° | 109.5° |
| C23 | C22 | H222 | 109.2° | 109.4° |
| C22 | C23 | O31 | 120.2° | 120.0° |
| C22 | C23 | O32 | 119.8° | 120.0° |
| H221 | C22 | H222 | 109.7° | 109.5° |
| O31 | C23 | O32 | 120.0° | 120.0° |
| C23 | O31 | HO31 | 109.5° | 117.0° |
| C25 | C24 | H241 | 109.0° | 109.4° |
| C25 | C24 | H242 | 109.0° | 109.5° |
| C24 | C25 | C26 | 109.8° | 109.5° |
| C24 | C25 | C30 | 110.5° | 109.5° |
| C24 | C25 | H25 | 108.6° | 109.4° |
| H241 | C24 | H242 | 110.0° | 109.5° |
| C26 | C25 | C30 | 109.4° | 109.5° |
| C26 | C25 | H25 | 109.6° | 109.5° |
| C25 | C26 | C27 | 109.7° | 109.4° |
| C25 | C26 | H261 | 109.4° | 109.5° |
| C25 | C26 | H262 | 109.4° | 109.5° |
| C30 | C25 | H25 | 109.0° | 109.5° |
| C25 | C30 | C29 | 109.7° | 109.5° |
| C25 | C30 | H301 | 109.4° | 109.5° |
| C25 | C30 | H302 | 109.4° | 109.5° |
| C27 | C26 | H261 | 109.4° | 109.5° |
| C27 | C26 | H262 | 109.4° | 109.5° |
| C26 | C27 | C28 | 110.6° | 109.5° |
| C26 | C27 | H271 | 109.1° | 109.5° |
| C26 | C27 | H272 | 109.1° | 109.5° |
| H261 | C26 | H262 | 109.6° | 109.5° |
| C28 | C27 | H271 | 109.1° | 109.5° |
| C28 | C27 | H272 | 109.1° | 109.5° |
| C27 | C28 | C29 | 110.7° | 109.5° |
| C27 | C28 | H281 | 109.1° | 109.4° |
| C27 | C28 | H282 | 109.1° | 109.5° |
| H271 | C27 | H272 | 109.9° | 109.4° |
| C29 | C28 | H281 | 109.1° | 109.5° |
| C29 | C28 | H282 | 109.1° | 109.5° |
| C28 | C29 | C30 | 110.4° | 109.4° |
| C28 | C29 | H291 | 109.2° | 109.5° |
| C28 | C29 | H292 | 109.2° | 109.5° |
| H281 | C28 | H282 | 109.8° | 109.4° |
| C30 | C29 | H291 | 109.2° | 109.4° |
| C30 | C29 | H292 | 109.2° | 109.5° |
| C29 | C30 | H301 | 109.4° | 109.4° |
| C29 | C30 | H302 | 109.4° | 109.5° |
| H291 | C29 | H292 | 109.8° | 109.5° |
| H301 | C30 | H302 | 109.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | C6 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | S5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 1.3° | 0.0° |
| C2 | C1 | C6 | N8 | 179.1° | 180.0° |
| S5 | C1 | C2 | C3 | 0.1° | 0.0° |
| S5 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | S5 | C4 | C3 | 0.1° | 0.0° |
| C1 | S5 | C4 | C9 | 179.0° | 180.0° |
| S5 | C1 | C6 | N7 | 178.2° | 179.7° |
| S5 | C1 | C6 | N8 | 1.5° | 0.3° |
| C6 | C1 | C2 | C3 | 179.4° | 179.7° |
| C6 | C1 | C2 | H2 | 0.5° | 0.3° |
| C6 | C1 | S5 | C4 | 179.4° | 179.7° |
| C1 | C6 | N7 | N8 | 179.6° | 180.0° |
| C1 | C6 | N7 | HN7 | 179.6° | 180.0° |
| C1 | C6 | N8 | HN81 | 179.6° | 0.0° |
| C1 | C6 | N8 | HN82 | 0.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | S5 | C9 | 179.2° | 180.0° |
| C3 | C4 | C9 | N10 | 83.2° | 90.0° |
| C3 | C4 | C9 | H91 | 36.8° | 150.0° |
| C3 | C4 | C9 | H92 | 156.9° | 30.0° |
| H3 | C3 | C4 | S5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C9 | 0.9° | 0.1° |
| S5 | C4 | C9 | N10 | 97.8° | 90.0° |
| S5 | C4 | C9 | H91 | 142.2° | 30.1° |
| S5 | C4 | C9 | H92 | 22.2° | 150.0° |
| C4 | C9 | N10 | H91 | 120.0° | 120.0° |
| C4 | C9 | N10 | H92 | 120.0° | 120.0° |
| C4 | C9 | H91 | H92 | 119.6° | 120.0° |
| C4 | C9 | N10 | C11 | 97.4° | 180.0° |
| C4 | C9 | N10 | HN10 | 82.6° | 0.0° |
| N7 | C6 | N8 | HN81 | 0.0° | 180.0° |
| N7 | C6 | N8 | HN82 | 180.0° | 0.0° |
| N8 | C6 | N7 | HN7 | 0.0° | 0.1° |
| C6 | N8 | HN81 | HN82 | 180.0° | 180.0° |
| N10 | C9 | H91 | H92 | 119.6° | 120.0° |
| C9 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C9 | N10 | C11 | O12 | 0.4° | 0.0° |
| C9 | N10 | C11 | C13 | 179.0° | 180.0° |
| H91 | C9 | N10 | C11 | 22.6° | 60.0° |
| H91 | C9 | N10 | HN10 | 157.4° | 120.1° |
| H92 | C9 | N10 | C11 | 142.7° | 59.9° |
| H92 | C9 | N10 | HN10 | 37.4° | 120.0° |
| N10 | C11 | O12 | C13 | 178.7° | 180.0° |
| N10 | C11 | C13 | C14 | 112.7° | 93.4° |
| N10 | C11 | C13 | N17 | 130.6° | 151.2° |
| N10 | C11 | C13 | H13 | 8.6° | 28.8° |
| HN10 | N10 | C11 | O12 | 179.6° | 180.0° |
| HN10 | N10 | C11 | C13 | 1.0° | 0.1° |
| O12 | C11 | C13 | C14 | 68.6° | 86.7° |
| O12 | C11 | C13 | N17 | 48.0° | 28.7° |
| O12 | C11 | C13 | H13 | 170.1° | 151.1° |
| C11 | C13 | C14 | N17 | 118.1° | 118.9° |
| C11 | C13 | C14 | H13 | 120.0° | 122.2° |
| C11 | C13 | N17 | H13 | 119.9° | 122.3° |
| C11 | C13 | C14 | C15 | 139.8° | 155.9° |
| C11 | C13 | C14 | H141 | 19.9° | 37.8° |
| C11 | C13 | C14 | H142 | 100.1° | 86.1° |
| C11 | C13 | N17 | C16 | 119.5° | 143.0° |
| C11 | C13 | N17 | C18 | 60.1° | 37.1° |
| C14 | C13 | N17 | H13 | 121.1° | 118.9° |
| C13 | C14 | C15 | H141 | 120.0° | 118.1° |
| C13 | C14 | C15 | H142 | 120.0° | 118.1° |
| C13 | C14 | H141 | H142 | 122.6° | 123.9° |
| C13 | C14 | C15 | C16 | 33.8° | 35.5° |
| C13 | C14 | C15 | H151 | 153.8° | 153.9° |
| C13 | C14 | C15 | H152 | 86.2° | 82.9° |
| C14 | C13 | N17 | C16 | 0.6° | 24.1° |
| C14 | C13 | N17 | C18 | 179.1° | 155.9° |
| N17 | C13 | C14 | C15 | 21.7° | 37.0° |
| N17 | C13 | C14 | H141 | 98.2° | 81.1° |
| N17 | C13 | C14 | H142 | 141.8° | 155.1° |
| C13 | N17 | C16 | C15 | 21.5° | 1.1° |
| C13 | N17 | C16 | C18 | 179.6° | 180.0° |
| C13 | N17 | C16 | H161 | 98.5° | 120.5° |
| C13 | N17 | C16 | H162 | 141.5° | 118.3° |
| C13 | N17 | C18 | O19 | 0.2° | 4.4° |
| C13 | N17 | C18 | C20 | 179.2° | 175.5° |
| H13 | C13 | C14 | C15 | 100.2° | 81.9° |
| H13 | C13 | C14 | H141 | 139.8° | 159.9° |
| H13 | C13 | C14 | H142 | 19.8° | 36.1° |
| H13 | C13 | N17 | C16 | 120.6° | 94.8° |
| H13 | C13 | N17 | C18 | 59.8° | 85.2° |
| C15 | C14 | H141 | H142 | 122.6° | 123.9° |
| C14 | C15 | C16 | H151 | 120.0° | 118.3° |
| C14 | C15 | C16 | H152 | 120.0° | 118.4° |
| C14 | C15 | H151 | H152 | 122.8° | 123.2° |
| C14 | C15 | C16 | N17 | 34.6° | 22.2° |
| C14 | C15 | C16 | H161 | 85.4° | 97.2° |
| C14 | C15 | C16 | H162 | 154.6° | 141.6° |
| H141 | C14 | C15 | C16 | 86.2° | 82.6° |
| H141 | C14 | C15 | H151 | 33.8° | 35.8° |
| H141 | C14 | C15 | H152 | 153.8° | 159.0° |
| H142 | C14 | C15 | C16 | 153.8° | 153.6° |
| H142 | C14 | C15 | H151 | 86.2° | 88.1° |
| H142 | C14 | C15 | H152 | 33.8° | 35.2° |
| C16 | C15 | H151 | H152 | 122.8° | 123.3° |
| C15 | C16 | N17 | H161 | 120.0° | 119.4° |
| C15 | C16 | N17 | H162 | 120.0° | 119.4° |
| C15 | C16 | H161 | H162 | 121.2° | 121.1° |
| C15 | C16 | N17 | C18 | 158.9° | 179.0° |
| H151 | C15 | C16 | N17 | 154.6° | 140.5° |
| H151 | C15 | C16 | H161 | 34.6° | 21.1° |
| H151 | C15 | C16 | H162 | 85.4° | 100.1° |
| H152 | C15 | C16 | N17 | 85.4° | 96.2° |
| H152 | C15 | C16 | H161 | 154.6° | 144.4° |
| H152 | C15 | C16 | H162 | 34.6° | 23.2° |
| N17 | C16 | H161 | H162 | 121.3° | 121.1° |
| C16 | N17 | C18 | O19 | 179.8° | 175.6° |
| C16 | N17 | C18 | C20 | 0.4° | 4.4° |
| H161 | C16 | N17 | C18 | 81.1° | 59.6° |
| H162 | C16 | N17 | C18 | 38.9° | 61.6° |
| N17 | C18 | O19 | C20 | 179.4° | 179.9° |
| N17 | C18 | C20 | N21 | 125.6° | 157.1° |
| N17 | C18 | C20 | C24 | 113.8° | 82.9° |
| N17 | C18 | C20 | H20 | 5.3° | 37.1° |
| O19 | C18 | C20 | N21 | 53.9° | 23.0° |
| O19 | C18 | C20 | C24 | 66.7° | 97.0° |
| O19 | C18 | C20 | H20 | 174.2° | 143.0° |
| C18 | C20 | N21 | C24 | 121.3° | 120.0° |
| C18 | C20 | N21 | H20 | 119.6° | 120.0° |
| C18 | C20 | C24 | H20 | 119.6° | 120.0° |
| C18 | C20 | N21 | C22 | 71.3° | 67.3° |
| C18 | C20 | N21 | HN21 | 168.7° | 56.6° |
| C18 | C20 | C24 | C25 | 67.3° | 177.4° |
| C18 | C20 | C24 | H241 | 52.7° | 57.5° |
| C18 | C20 | C24 | H242 | 172.7° | 62.6° |
| N21 | C20 | C24 | H20 | 120.3° | 120.0° |
| C20 | N21 | C22 | HN21 | 120.0° | 123.9° |
| C20 | N21 | C22 | C23 | 162.0° | 174.4° |
| C20 | N21 | C22 | H221 | 42.0° | 54.4° |
| C20 | N21 | C22 | H222 | 78.0° | 65.6° |
| N21 | C20 | C24 | C25 | 172.6° | 62.6° |
| N21 | C20 | C24 | H241 | 67.4° | 177.5° |
| N21 | C20 | C24 | H242 | 52.6° | 57.4° |
| C24 | C20 | N21 | C22 | 167.5° | 52.7° |
| C24 | C20 | N21 | HN21 | 47.5° | 176.6° |
| C20 | C24 | C25 | H241 | 120.0° | 119.9° |
| C20 | C24 | C25 | H242 | 120.0° | 120.0° |
| C20 | C24 | H241 | H242 | 119.4° | 120.1° |
| C20 | C24 | C25 | C26 | 161.1° | 65.7° |
| C20 | C24 | C25 | C30 | 78.2° | 174.3° |
| C20 | C24 | C25 | H25 | 41.3° | 54.3° |
| H20 | C20 | N21 | C22 | 48.4° | 172.7° |
| H20 | C20 | N21 | HN21 | 71.6° | 63.3° |
| H20 | C20 | C24 | C25 | 52.3° | 57.4° |
| H20 | C20 | C24 | H241 | 172.3° | 62.5° |
| H20 | C20 | C24 | H242 | 67.7° | 177.4° |
| N21 | C22 | C23 | H221 | 120.0° | 120.0° |
| N21 | C22 | C23 | H222 | 120.0° | 120.0° |
| N21 | C22 | H221 | H222 | 119.7° | 120.0° |
| N21 | C22 | C23 | O31 | 25.6° | 180.0° |
| N21 | C22 | C23 | O32 | 154.7° | 0.0° |
| HN21 | N21 | C22 | C23 | 78.0° | 61.6° |
| HN21 | N21 | C22 | H221 | 162.0° | 178.4° |
| HN21 | N21 | C22 | H222 | 42.0° | 58.4° |
| C23 | C22 | H221 | H222 | 119.7° | 119.9° |
| C22 | C23 | O31 | O32 | 179.7° | 180.0° |
| C22 | C23 | O31 | HO31 | 179.7° | 180.0° |
| H221 | C22 | C23 | O31 | 145.6° | 60.0° |
| H221 | C22 | C23 | O32 | 34.7° | 120.0° |
| H222 | C22 | C23 | O31 | 94.4° | 60.0° |
| H222 | C22 | C23 | O32 | 85.3° | 120.0° |
| O32 | C23 | O31 | HO31 | 0.0° | 0.0° |
| C25 | C24 | H241 | H242 | 119.4° | 120.0° |
| C24 | C25 | C26 | C30 | 121.4° | 120.0° |
| C24 | C25 | C26 | H25 | 119.2° | 120.0° |
| C24 | C25 | C30 | H25 | 119.2° | 120.0° |
| C24 | C25 | C26 | C27 | 177.9° | 180.0° |
| C24 | C25 | C26 | H261 | 57.9° | 60.0° |
| C24 | C25 | C26 | H262 | 62.1° | 60.0° |
| C24 | C25 | C30 | C29 | 178.3° | 180.0° |
| C24 | C25 | C30 | H301 | 61.7° | 60.0° |
| C24 | C25 | C30 | H302 | 58.3° | 60.0° |
| H241 | C24 | C25 | C26 | 41.1° | 54.3° |
| H241 | C24 | C25 | C30 | 161.8° | 65.7° |
| H241 | C24 | C25 | H25 | 78.7° | 174.3° |
| H242 | C24 | C25 | C26 | 78.9° | 174.3° |
| H242 | C24 | C25 | C30 | 41.8° | 54.3° |
| H242 | C24 | C25 | H25 | 161.2° | 65.7° |
| C26 | C25 | C30 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | H261 | 120.0° | 120.0° |
| C25 | C26 | C27 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H262 | 119.9° | 120.0° |
| C25 | C26 | C27 | C28 | 58.6° | 60.0° |
| C25 | C26 | C27 | H271 | 61.4° | 60.0° |
| C25 | C26 | C27 | H272 | 178.6° | 180.0° |
| C26 | C25 | C30 | C29 | 60.7° | 60.0° |
| C26 | C25 | C30 | H301 | 59.3° | 60.0° |
| C26 | C25 | C30 | H302 | 179.3° | 180.0° |
| C30 | C25 | C26 | C27 | 60.7° | 60.0° |
| C30 | C25 | C26 | H261 | 179.3° | 180.0° |
| C30 | C25 | C26 | H262 | 59.3° | 60.0° |
| C25 | C30 | C29 | C28 | 58.3° | 60.0° |
| C25 | C30 | C29 | H301 | 120.0° | 120.1° |
| C25 | C30 | C29 | H302 | 120.0° | 120.0° |
| C25 | C30 | C29 | H291 | 61.7° | 59.9° |
| C25 | C30 | C29 | H292 | 178.3° | 180.0° |
| C25 | C30 | H301 | H302 | 119.9° | 120.0° |
| H25 | C25 | C26 | C27 | 58.7° | 60.0° |
| H25 | C25 | C26 | H261 | 61.3° | 60.0° |
| H25 | C25 | C26 | H262 | 178.7° | 180.0° |
| H25 | C25 | C30 | C29 | 59.1° | 60.0° |
| H25 | C25 | C30 | H301 | 179.1° | 180.0° |
| H25 | C25 | C30 | H302 | 60.9° | 60.0° |
| C27 | C26 | H261 | H262 | 119.9° | 120.0° |
| C26 | C27 | C28 | H271 | 120.0° | 120.1° |
| C26 | C27 | C28 | H272 | 120.0° | 120.0° |
| C26 | C27 | H271 | H272 | 119.6° | 120.0° |
| C26 | C27 | C28 | C29 | 56.3° | 60.0° |
| C26 | C27 | C28 | H281 | 176.3° | 180.0° |
| C26 | C27 | C28 | H282 | 63.8° | 60.0° |
| H261 | C26 | C27 | C28 | 178.6° | 180.0° |
| H261 | C26 | C27 | H271 | 58.6° | 60.0° |
| H261 | C26 | C27 | H272 | 61.4° | 60.0° |
| H262 | C26 | C27 | C28 | 61.4° | 60.0° |
| H262 | C26 | C27 | H271 | 178.6° | 180.0° |
| H262 | C26 | C27 | H272 | 58.6° | 60.0° |
| C28 | C27 | H271 | H272 | 119.5° | 120.0° |
| C27 | C28 | C29 | H281 | 120.0° | 120.0° |
| C27 | C28 | C29 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H282 | 119.5° | 120.0° |
| C27 | C28 | C29 | C30 | 56.1° | 60.0° |
| C27 | C28 | C29 | H291 | 63.9° | 59.9° |
| C27 | C28 | C29 | H292 | 176.1° | 180.0° |
| H271 | C27 | C28 | C29 | 63.8° | 60.0° |
| H271 | C27 | C28 | H281 | 56.3° | 60.0° |
| H271 | C27 | C28 | H282 | 176.2° | 180.0° |
| H272 | C27 | C28 | C29 | 176.2° | 180.0° |
| H272 | C27 | C28 | H281 | 63.7° | 60.0° |
| H272 | C27 | C28 | H282 | 56.2° | 60.0° |
| C29 | C28 | H281 | H282 | 119.5° | 120.0° |
| C28 | C29 | C30 | H291 | 120.0° | 119.9° |
| C28 | C29 | C30 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H292 | 119.6° | 120.0° |
| C28 | C29 | C30 | H301 | 61.7° | 60.1° |
| C28 | C29 | C30 | H302 | 178.3° | 180.0° |
| H281 | C28 | C29 | C30 | 176.1° | 180.0° |
| H281 | C28 | C29 | H291 | 56.1° | 60.0° |
| H281 | C28 | C29 | H292 | 63.9° | 60.0° |
| H282 | C28 | C29 | C30 | 63.9° | 60.0° |
| H282 | C28 | C29 | H291 | 176.1° | 180.0° |
| H282 | C28 | C29 | H292 | 56.1° | 60.0° |
| C30 | C29 | H291 | H292 | 119.6° | 120.1° |
| C29 | C30 | H301 | H302 | 119.9° | 119.9° |
| H291 | C29 | C30 | H301 | 178.3° | 180.0° |
| H291 | C29 | C30 | H302 | 58.3° | 60.1° |
| H292 | C29 | C30 | H301 | 58.3° | 59.9° |
| H292 | C29 | C30 | H302 | 61.7° | 60.0° |
