J12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | C7 | sing | 1.37Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | N40 | sing | 1.40Å | 1.39Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.45Å | 1.43Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | O17 | doub | 1.24Å | 1.23Å | |
| C13 | N18 | sing | 1.40Å | 1.33Å | |
| N18 | C19 | sing | 1.45Å | 1.46Å | |
| N18 | H18 | sing | 1.01Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | N22 | sing | 1.46Å | 1.22Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N22 | C23 | sing | 1.47Å | 1.46Å | |
| N22 | C27 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C24 | N25 | sing | 1.47Å | 1.45Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| N25 | C28 | sing | 1.46Å | 1.26Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C28 | C35 | sing | 1.53Å | 1.51Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | H351 | sing | 1.10Å | 1.10Å | |
| C35 | H352 | sing | 1.10Å | 1.10Å | |
| C36 | N37 | sing | 1.44Å | 1.45Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| N37 | H371 | sing | 1.01Å | 1.00Å | |
| N37 | H372 | sing | 1.01Å | 1.00Å | |
| N40 | C41 | sing | 1.41Å | 1.33Å | |
| N40 | H40 | sing | 1.03Å | 1.00Å | |
| C41 | O44 | doub | 1.23Å | 1.22Å | |
| C41 | C42 | sing | 1.52Å | 26.18Å | |
| C2 | O2 | sing | 1.42Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.42Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.44Å | 1.44Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C6 | O6 | sing | 1.42Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| S | C43 | sing | 1.70Å | 0.00Å | Aromatic |
| S | C46 | sing | 1.71Å | 0.00Å | Aromatic |
| C42 | C43 | sing | 1.51Å | 0.00Å | |
| C42 | H421 | sing | 1.10Å | 0.00Å | |
| C42 | H422 | sing | 1.10Å | 0.00Å | |
| C43 | C44 | doub | 1.36Å | 0.00Å | Aromatic |
| C44 | C45 | sing | 1.42Å | 0.00Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 0.00Å | |
| C45 | C46 | doub | 1.38Å | 0.00Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 0.00Å | |
| C46 | H46 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.2° | 110.2° |
| O1 | C1 | O5 | 117.3° | 111.9° |
| O1 | C1 | H1 | 103.1° | 106.5° |
| C1 | O1 | C7 | 123.6° | 116.6° |
| C2 | C1 | O5 | 113.8° | 110.4° |
| C2 | C1 | H1 | 107.6° | 109.8° |
| C1 | C2 | O2 | 114.1° | 109.3° |
| C1 | C2 | C3 | 107.1° | 110.6° |
| C1 | C2 | H2 | 107.6° | 109.9° |
| O5 | C1 | H1 | 101.0° | 107.9° |
| C1 | O5 | C5 | 108.2° | 113.6° |
| O1 | C7 | C8 | 122.2° | 119.8° |
| O1 | C7 | C12 | 117.1° | 119.7° |
| C8 | C7 | C12 | 120.7° | 120.5° |
| C7 | C8 | C9 | 118.3° | 119.7° |
| C7 | C8 | H8 | 120.9° | 120.0° |
| C7 | C12 | C11 | 122.0° | 119.8° |
| C7 | C12 | H12 | 119.0° | 119.9° |
| C9 | C8 | H8 | 120.8° | 120.3° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | N40 | 120.4° | 120.0° |
| C10 | C9 | N40 | 119.4° | 120.0° |
| C9 | C10 | C11 | 122.9° | 120.0° |
| C9 | C10 | H10 | 118.6° | 120.0° |
| C9 | N40 | C41 | 125.6° | 128.2° |
| C9 | N40 | H40 | 117.2° | 115.9° |
| C11 | C10 | H10 | 118.5° | 120.0° |
| C10 | C11 | C12 | 116.0° | 120.0° |
| C10 | C11 | C13 | 121.2° | 120.0° |
| C12 | C11 | C13 | 122.8° | 120.0° |
| C11 | C12 | H12 | 119.0° | 120.3° |
| C11 | C13 | O17 | 122.8° | 120.5° |
| C11 | C13 | N18 | 120.8° | 117.0° |
| O17 | C13 | N18 | 115.4° | 122.5° |
| C13 | N18 | C19 | 128.6° | 123.5° |
| C13 | N18 | H18 | 115.7° | 119.2° |
| C19 | N18 | H18 | 115.7° | 117.1° |
| N18 | C19 | C20 | 108.7° | 112.5° |
| N18 | C19 | H191 | 109.8° | 106.8° |
| N18 | C19 | H192 | 109.9° | 107.8° |
| C20 | C19 | H191 | 109.7° | 109.9° |
| C20 | C19 | H192 | 109.9° | 111.5° |
| C19 | C20 | C21 | 110.8° | 113.8° |
| C19 | C20 | H201 | 109.1° | 109.3° |
| C19 | C20 | H202 | 108.7° | 108.5° |
| H191 | C19 | H192 | 108.8° | 108.0° |
| C21 | C20 | H201 | 109.0° | 108.6° |
| C21 | C20 | H202 | 108.8° | 109.3° |
| C20 | C21 | N22 | 112.4° | 112.6° |
| C20 | C21 | H211 | 108.5° | 111.5° |
| C20 | C21 | H212 | 107.9° | 109.9° |
| H201 | C20 | H202 | 110.5° | 107.1° |
| N22 | C21 | H211 | 108.5° | 107.8° |
| N22 | C21 | H212 | 107.8° | 106.9° |
| C21 | N22 | C23 | 111.9° | 110.8° |
| C21 | N22 | C27 | 112.8° | 110.8° |
| H211 | C21 | H212 | 111.8° | 108.0° |
| C23 | N22 | C27 | 108.4° | 110.4° |
| N22 | C23 | C24 | 112.5° | 110.9° |
| N22 | C23 | H231 | 108.5° | 110.7° |
| N22 | C23 | H232 | 107.8° | 109.6° |
| N22 | C27 | C26 | 111.2° | 110.8° |
| N22 | C27 | H271 | 108.9° | 109.6° |
| N22 | C27 | H272 | 108.5° | 110.8° |
| C24 | C23 | H231 | 108.5° | 109.7° |
| C24 | C23 | H232 | 107.8° | 108.5° |
| C23 | C24 | N25 | 115.0° | 110.9° |
| C23 | C24 | H241 | 107.7° | 109.7° |
| C23 | C24 | H242 | 106.4° | 108.6° |
| H231 | C23 | H232 | 111.9° | 107.3° |
| N25 | C24 | H241 | 107.6° | 110.7° |
| N25 | C24 | H242 | 106.4° | 109.6° |
| C24 | N25 | C26 | 114.1° | 110.5° |
| C24 | N25 | C28 | 114.8° | 110.8° |
| H241 | C24 | H242 | 114.0° | 107.3° |
| C26 | N25 | C28 | 114.3° | 110.8° |
| N25 | C26 | C27 | 113.0° | 110.9° |
| N25 | C26 | H261 | 108.3° | 109.5° |
| N25 | C26 | H262 | 107.5° | 110.8° |
| N25 | C28 | C35 | 112.4° | 112.5° |
| N25 | C28 | H281 | 108.5° | 107.8° |
| N25 | C28 | H282 | 107.9° | 106.8° |
| C27 | C26 | H261 | 108.3° | 108.5° |
| C27 | C26 | H262 | 107.5° | 109.8° |
| C26 | C27 | H271 | 108.9° | 108.5° |
| C26 | C27 | H272 | 108.5° | 109.7° |
| H261 | C26 | H262 | 112.3° | 107.3° |
| H271 | C27 | H272 | 110.8° | 107.4° |
| C35 | C28 | H281 | 108.5° | 111.5° |
| C35 | C28 | H282 | 107.9° | 109.9° |
| C28 | C35 | C36 | 113.2° | 113.8° |
| C28 | C35 | H351 | 108.2° | 108.6° |
| C28 | C35 | H352 | 107.4° | 109.2° |
| H281 | C28 | H282 | 111.8° | 108.0° |
| C36 | C35 | H351 | 108.2° | 109.3° |
| C36 | C35 | H352 | 107.4° | 108.5° |
| C35 | C36 | N37 | 110.5° | 112.6° |
| C35 | C36 | H361 | 109.2° | 109.9° |
| C35 | C36 | H362 | 108.9° | 111.5° |
| H351 | C35 | H352 | 112.4° | 107.1° |
| N37 | C36 | H361 | 109.1° | 106.9° |
| N37 | C36 | H362 | 108.9° | 107.8° |
| C36 | N37 | H371 | 109.5° | 119.3° |
| C36 | N37 | H372 | 109.4° | 119.2° |
| H361 | C36 | H362 | 110.3° | 108.0° |
| H371 | N37 | H372 | 109.5° | 120.1° |
| C41 | N40 | H40 | 117.2° | 115.9° |
| N40 | C41 | O44 | 122.5° | 126.6° |
| N40 | C41 | C42 | 55.1° | 111.1° |
| O44 | C41 | C42 | 152.0° | 122.3° |
| C41 | C42 | C43 | 90.0° | 113.5° |
| C41 | C42 | H421 | 90.0° | 108.6° |
| C41 | C42 | H422 | 90.0° | 108.8° |
| O2 | C2 | C3 | 108.0° | 110.3° |
| O2 | C2 | H2 | 106.6° | 107.1° |
| C2 | O2 | HO2 | 109.5° | 106.6° |
| C3 | C2 | H2 | 113.7° | 109.5° |
| C2 | C3 | O3 | 109.6° | 109.2° |
| C2 | C3 | C4 | 112.1° | 110.2° |
| C2 | C3 | H3 | 107.3° | 110.2° |
| O3 | C3 | C4 | 108.6° | 110.0° |
| O3 | C3 | H3 | 110.9° | 106.8° |
| C3 | O3 | HO3 | 109.5° | 106.6° |
| C4 | C3 | H3 | 108.3° | 110.3° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 108.7° | 110.3° |
| C3 | C4 | H4 | 109.7° | 110.4° |
| O4 | C4 | C5 | 109.5° | 108.8° |
| O4 | C4 | H4 | 108.8° | 106.7° |
| C4 | O4 | HO4 | 109.5° | 106.3° |
| C5 | C4 | H4 | 110.2° | 111.1° |
| C4 | C5 | C6 | 112.2° | 112.4° |
| C4 | C5 | O5 | 112.1° | 110.7° |
| C4 | C5 | H5 | 105.3° | 110.0° |
| C6 | C5 | O5 | 108.1° | 107.2° |
| C6 | C5 | H5 | 109.6° | 107.8° |
| C5 | C6 | O6 | 109.9° | 108.6° |
| C5 | C6 | H61 | 109.3° | 110.1° |
| C5 | C6 | H62 | 109.2° | 110.0° |
| O5 | C5 | H5 | 109.6° | 108.7° |
| O6 | C6 | H61 | 109.3° | 109.3° |
| O6 | C6 | H62 | 109.2° | 109.2° |
| C6 | O6 | HO6 | 109.5° | 107.0° |
| H61 | C6 | H62 | 109.8° | 109.6° |
| C43 | S | C46 | 90.0° | 91.0° |
| S | C43 | C42 | 90.0° | 118.7° |
| S | C43 | C44 | 90.0° | 113.7° |
| S | C46 | C45 | 90.0° | 112.0° |
| S | C46 | H46 | 90.0° | 120.4° |
| C43 | C42 | H421 | 90.0° | 109.6° |
| C43 | C42 | H422 | 90.0° | 109.5° |
| C42 | C43 | C44 | 90.0° | 127.6° |
| H421 | C42 | H422 | 90.0° | 106.6° |
| C43 | C44 | C45 | 90.0° | 111.2° |
| C43 | C44 | H44 | 90.0° | 124.4° |
| C45 | C44 | H44 | 90.0° | 124.4° |
| C44 | C45 | C46 | 90.0° | 112.0° |
| C44 | C45 | H45 | 90.0° | 124.5° |
| C46 | C45 | H45 | 90.0° | 123.4° |
| C45 | C46 | H46 | 90.0° | 127.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 136.2° | 124.1° |
| O1 | C1 | C2 | H1 | 112.8° | 117.0° |
| O1 | C1 | O5 | H1 | 111.1° | 116.9° |
| C1 | O1 | C7 | C8 | 3.4° | 120.0° |
| C1 | O1 | C7 | C12 | 178.5° | 60.0° |
| O1 | C1 | C2 | O2 | 42.4° | 53.2° |
| O1 | C1 | C2 | C3 | 77.1° | 68.4° |
| O1 | C1 | C2 | H2 | 160.4° | 170.6° |
| O1 | C1 | O5 | C5 | 69.2° | 63.3° |
| C2 | C1 | O5 | H1 | 115.0° | 120.0° |
| C2 | C1 | O1 | C7 | 164.6° | 149.0° |
| C1 | C2 | O2 | C3 | 118.9° | 121.8° |
| C1 | C2 | O2 | H2 | 118.6° | 119.1° |
| C1 | C2 | C3 | H2 | 118.6° | 121.3° |
| C1 | C2 | O2 | HO2 | 31.0° | 28.8° |
| C1 | C2 | C3 | O3 | 172.5° | 174.2° |
| C1 | C2 | C3 | C4 | 51.9° | 53.2° |
| C1 | C2 | C3 | H3 | 67.0° | 68.8° |
| C2 | C1 | O5 | C5 | 64.6° | 59.8° |
| O5 | C1 | O1 | C7 | 60.8° | 87.8° |
| O5 | C1 | C2 | O2 | 178.6° | 177.3° |
| O5 | C1 | C2 | C3 | 59.1° | 55.7° |
| O5 | C1 | C2 | H2 | 63.4° | 65.3° |
| C1 | O5 | C5 | C4 | 62.2° | 59.8° |
| C1 | O5 | C5 | C6 | 173.7° | 177.3° |
| C1 | O5 | C5 | H5 | 54.3° | 61.1° |
| H1 | C1 | O1 | C7 | 49.1° | 30.0° |
| H1 | C1 | C2 | O2 | 70.4° | 63.8° |
| H1 | C1 | C2 | C3 | 170.1° | 174.6° |
| H1 | C1 | C2 | H2 | 47.6° | 53.5° |
| H1 | C1 | O5 | C5 | 179.6° | 179.8° |
| O1 | C7 | C8 | C12 | 178.1° | 180.0° |
| O1 | C7 | C8 | C9 | 178.4° | 180.0° |
| O1 | C7 | C8 | H8 | 1.6° | 0.0° |
| O1 | C7 | C12 | C11 | 179.0° | 180.0° |
| O1 | C7 | C12 | H12 | 1.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | N40 | 178.7° | 179.9° |
| C8 | C7 | C12 | C11 | 0.8° | 0.1° |
| C8 | C7 | C12 | H12 | 179.2° | 180.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.1° |
| C12 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C13 | 179.4° | 180.0° |
| C8 | C9 | C10 | N40 | 178.1° | 179.9° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C8 | C9 | N40 | C41 | 45.5° | 0.1° |
| C8 | C9 | N40 | H40 | 134.5° | 179.9° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| H8 | C8 | C9 | N40 | 1.3° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | C13 | 179.7° | 180.0° |
| C10 | C9 | N40 | C41 | 136.4° | 180.0° |
| C10 | C9 | N40 | H40 | 43.6° | 0.0° |
| N40 | C9 | C10 | C11 | 179.1° | 179.9° |
| N40 | C9 | C10 | H10 | 0.8° | 0.1° |
| C9 | N40 | C41 | H40 | 180.0° | 180.0° |
| C9 | N40 | C41 | O44 | 23.7° | 0.1° |
| C9 | N40 | C41 | C42 | 122.6° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C10 | C11 | C13 | O17 | 174.8° | 25.9° |
| C10 | C11 | C13 | N18 | 7.0° | 153.0° |
| H10 | C10 | C11 | C12 | 179.5° | 180.0° |
| H10 | C10 | C11 | C13 | 0.3° | 0.1° |
| C12 | C11 | C13 | O17 | 5.5° | 154.1° |
| C12 | C11 | C13 | N18 | 173.2° | 27.0° |
| C13 | C11 | C12 | H12 | 0.6° | 0.0° |
| C11 | C13 | O17 | N18 | 168.4° | 178.9° |
| C11 | C13 | N18 | C19 | 12.4° | 178.9° |
| C11 | C13 | N18 | H18 | 167.6° | 3.1° |
| O17 | C13 | N18 | C19 | 179.0° | 0.0° |
| O17 | C13 | N18 | H18 | 1.0° | 175.8° |
| C13 | N18 | C19 | H18 | 180.0° | 175.9° |
| C13 | N18 | C19 | C20 | 153.9° | 90.0° |
| C13 | N18 | C19 | H191 | 33.9° | 30.7° |
| C13 | N18 | C19 | H192 | 85.8° | 146.6° |
| N18 | C19 | C20 | H191 | 120.0° | 119.0° |
| N18 | C19 | C20 | H192 | 120.3° | 121.3° |
| N18 | C19 | H191 | H192 | 120.3° | 115.7° |
| N18 | C19 | C20 | C21 | 28.8° | 61.0° |
| N18 | C19 | C20 | H201 | 148.8° | 60.6° |
| N18 | C19 | C20 | H202 | 90.6° | 177.0° |
| H18 | N18 | C19 | C20 | 26.1° | 94.1° |
| H18 | N18 | C19 | H191 | 146.1° | 145.2° |
| H18 | N18 | C19 | H192 | 94.3° | 29.3° |
| C20 | C19 | H191 | H192 | 120.3° | 121.9° |
| C19 | C20 | C21 | H201 | 120.0° | 122.0° |
| C19 | C20 | C21 | H202 | 119.4° | 121.5° |
| C19 | C20 | H201 | H202 | 119.5° | 117.4° |
| C19 | C20 | C21 | N22 | 114.7° | 178.7° |
| C19 | C20 | C21 | H211 | 125.3° | 60.0° |
| C19 | C20 | C21 | H212 | 4.1° | 59.7° |
| H191 | C19 | C20 | C21 | 91.2° | 180.0° |
| H191 | C19 | C20 | H201 | 28.8° | 58.4° |
| H191 | C19 | C20 | H202 | 149.3° | 58.1° |
| H192 | C19 | C20 | C21 | 149.1° | 60.2° |
| H192 | C19 | C20 | H201 | 90.9° | 178.2° |
| H192 | C19 | C20 | H202 | 29.7° | 61.7° |
| C21 | C20 | H201 | H202 | 119.5° | 117.9° |
| C20 | C21 | N22 | H211 | 120.0° | 123.4° |
| C20 | C21 | N22 | H212 | 118.7° | 120.8° |
| C20 | C21 | H211 | H212 | 118.8° | 120.9° |
| C20 | C21 | N22 | C23 | 179.5° | 63.4° |
| C20 | C21 | N22 | C27 | 56.9° | 173.7° |
| H201 | C20 | C21 | N22 | 5.4° | 56.7° |
| H201 | C20 | C21 | H211 | 114.6° | 178.0° |
| H201 | C20 | C21 | H212 | 124.1° | 62.3° |
| H202 | C20 | C21 | N22 | 125.9° | 59.7° |
| H202 | C20 | C21 | H211 | 5.9° | 61.5° |
| H202 | C20 | C21 | H212 | 115.4° | 178.8° |
| N22 | C21 | H211 | H212 | 118.8° | 115.1° |
| C21 | N22 | C23 | C27 | 125.1° | 123.2° |
| C21 | N22 | C23 | C24 | 176.6° | 179.9° |
| C21 | N22 | C23 | H231 | 63.5° | 57.9° |
| C21 | N22 | C23 | H232 | 57.9° | 60.3° |
| C21 | N22 | C27 | C26 | 174.2° | 180.0° |
| C21 | N22 | C27 | H271 | 54.2° | 60.3° |
| C21 | N22 | C27 | H272 | 66.6° | 57.9° |
| H211 | C21 | N22 | C23 | 59.5° | 60.0° |
| H211 | C21 | N22 | C27 | 63.1° | 62.9° |
| H212 | C21 | N22 | C23 | 61.7° | 175.9° |
| H212 | C21 | N22 | C27 | 175.7° | 52.9° |
| N22 | C23 | C24 | H231 | 120.0° | 122.7° |
| N22 | C23 | C24 | H232 | 118.7° | 120.4° |
| N22 | C23 | H231 | H232 | 118.8° | 119.6° |
| N22 | C23 | C24 | N25 | 48.8° | 56.9° |
| N22 | C23 | C24 | H241 | 168.8° | 65.7° |
| N22 | C23 | C24 | H242 | 68.7° | 177.3° |
| C23 | N22 | C27 | C26 | 61.3° | 56.8° |
| C23 | N22 | C27 | H271 | 178.7° | 176.5° |
| C23 | N22 | C27 | H272 | 58.0° | 65.3° |
| C27 | N22 | C23 | C24 | 58.4° | 56.7° |
| C27 | N22 | C23 | H231 | 61.6° | 65.3° |
| C27 | N22 | C23 | H232 | 177.1° | 176.5° |
| N22 | C27 | C26 | N25 | 54.3° | 57.0° |
| N22 | C27 | C26 | H271 | 120.0° | 120.3° |
| N22 | C27 | C26 | H272 | 119.3° | 122.6° |
| N22 | C27 | C26 | H261 | 174.3° | 177.3° |
| N22 | C27 | C26 | H262 | 64.1° | 65.7° |
| N22 | C27 | H271 | H272 | 119.4° | 120.4° |
| C24 | C23 | H231 | H232 | 118.8° | 117.7° |
| C23 | C24 | N25 | H241 | 120.0° | 122.0° |
| C23 | C24 | N25 | H242 | 117.5° | 119.8° |
| C23 | C24 | H241 | H242 | 117.7° | 117.8° |
| C23 | C24 | N25 | C26 | 40.4° | 56.6° |
| C23 | C24 | N25 | C28 | 94.3° | 179.8° |
| H231 | C23 | C24 | N25 | 71.2° | 65.8° |
| H231 | C23 | C24 | H241 | 48.8° | 171.7° |
| H231 | C23 | C24 | H242 | 171.3° | 54.7° |
| H232 | C23 | C24 | N25 | 167.5° | 177.3° |
| H232 | C23 | C24 | H241 | 72.5° | 54.8° |
| H232 | C23 | C24 | H242 | 50.0° | 62.2° |
| N25 | C24 | H241 | H242 | 117.7° | 119.6° |
| C24 | N25 | C26 | C28 | 134.9° | 123.1° |
| C24 | N25 | C26 | C27 | 42.9° | 56.7° |
| C24 | N25 | C26 | H261 | 162.9° | 176.4° |
| C24 | N25 | C26 | H262 | 75.5° | 65.4° |
| C24 | N25 | C28 | C35 | 136.3° | 63.4° |
| C24 | N25 | C28 | H281 | 103.7° | 60.0° |
| C24 | N25 | C28 | H282 | 17.6° | 175.9° |
| H241 | C24 | N25 | C26 | 160.4° | 65.3° |
| H241 | C24 | N25 | C28 | 25.6° | 57.8° |
| H242 | C24 | N25 | C26 | 77.1° | 176.5° |
| H242 | C24 | N25 | C28 | 148.2° | 60.4° |
| N25 | C26 | C27 | H261 | 120.0° | 120.3° |
| N25 | C26 | C27 | H262 | 118.4° | 122.7° |
| N25 | C26 | H261 | H262 | 118.5° | 120.3° |
| N25 | C26 | C27 | H271 | 174.3° | 177.4° |
| N25 | C26 | C27 | H272 | 65.0° | 65.6° |
| C26 | N25 | C28 | C35 | 89.1° | 173.6° |
| C26 | N25 | C28 | H281 | 30.9° | 62.9° |
| C26 | N25 | C28 | H282 | 152.2° | 52.9° |
| C28 | N25 | C26 | C27 | 92.0° | 179.8° |
| C28 | N25 | C26 | H261 | 28.0° | 60.4° |
| C28 | N25 | C26 | H262 | 149.5° | 57.7° |
| N25 | C28 | C35 | H281 | 120.0° | 121.4° |
| N25 | C28 | C35 | H282 | 118.7° | 118.9° |
| N25 | C28 | H281 | H282 | 118.8° | 115.1° |
| N25 | C28 | C35 | C36 | 84.0° | 58.7° |
| N25 | C28 | C35 | H351 | 156.0° | 63.3° |
| N25 | C28 | C35 | H352 | 34.4° | 179.8° |
| C27 | C26 | H261 | H262 | 118.6° | 118.6° |
| C26 | C27 | H271 | H272 | 119.3° | 118.5° |
| H261 | C26 | C27 | H271 | 65.7° | 62.3° |
| H261 | C26 | C27 | H272 | 55.0° | 54.7° |
| H262 | C26 | C27 | H271 | 55.9° | 54.7° |
| H262 | C26 | C27 | H272 | 176.6° | 171.7° |
| C35 | C28 | H281 | H282 | 118.8° | 120.9° |
| C28 | C35 | C36 | H351 | 120.0° | 121.6° |
| C28 | C35 | C36 | H352 | 118.4° | 121.9° |
| C28 | C35 | H351 | H352 | 118.5° | 117.8° |
| C28 | C35 | C36 | N37 | 160.1° | 179.0° |
| C28 | C35 | C36 | H361 | 79.9° | 60.0° |
| C28 | C35 | C36 | H362 | 40.5° | 59.8° |
| H281 | C28 | C35 | C36 | 36.0° | 179.9° |
| H281 | C28 | C35 | H351 | 84.0° | 58.0° |
| H281 | C28 | C35 | H352 | 154.4° | 58.4° |
| H282 | C28 | C35 | C36 | 157.3° | 60.2° |
| H282 | C28 | C35 | H351 | 37.3° | 177.8° |
| H282 | C28 | C35 | H352 | 84.3° | 61.3° |
| C36 | C35 | H351 | H352 | 118.5° | 117.4° |
| C35 | C36 | N37 | H361 | 120.0° | 120.8° |
| C35 | C36 | N37 | H362 | 119.6° | 123.3° |
| C35 | C36 | H361 | H362 | 119.6° | 121.8° |
| C35 | C36 | N37 | H371 | 6.2° | 94.3° |
| C35 | C36 | N37 | H372 | 126.2° | 72.3° |
| H351 | C35 | C36 | N37 | 40.1° | 59.4° |
| H351 | C35 | C36 | H361 | 160.1° | 178.4° |
| H351 | C35 | C36 | H362 | 79.5° | 61.9° |
| H352 | C35 | C36 | N37 | 81.5° | 57.1° |
| H352 | C35 | C36 | H361 | 38.5° | 61.9° |
| H352 | C35 | C36 | H362 | 158.9° | 178.4° |
| N37 | C36 | H361 | H362 | 119.6° | 115.8° |
| C36 | N37 | H371 | H372 | 120.0° | 166.5° |
| H361 | C36 | N37 | H371 | 113.8° | 144.9° |
| H361 | C36 | N37 | H372 | 6.2° | 48.4° |
| H362 | C36 | N37 | H371 | 125.8° | 29.0° |
| H362 | C36 | N37 | H372 | 114.2° | 164.3° |
| N40 | C41 | O44 | C42 | 75.7° | 179.9° |
| N40 | C41 | C42 | C43 | 90.0° | 147.8° |
| N40 | C41 | C42 | H421 | 90.0° | 90.0° |
| N40 | C41 | C42 | H422 | 90.0° | 25.6° |
| H40 | N40 | C41 | O44 | 156.3° | 179.9° |
| H40 | N40 | C41 | C42 | 57.4° | 0.0° |
| O44 | C41 | C42 | C43 | 90.0° | 32.3° |
| O44 | C41 | C42 | H421 | 90.0° | 89.9° |
| O44 | C41 | C42 | H422 | 90.0° | 154.4° |
| C41 | C42 | C43 | S | 90.0° | 121.6° |
| C41 | C42 | C43 | H421 | 90.0° | 121.6° |
| C41 | C42 | C43 | H422 | 90.0° | 121.8° |
| C41 | C42 | H421 | H422 | 90.0° | 117.1° |
| C41 | C42 | C43 | C44 | 90.0° | 58.3° |
| O2 | C2 | C3 | H2 | 118.1° | 117.7° |
| O2 | C2 | C3 | O3 | 64.2° | 64.8° |
| O2 | C2 | C3 | C4 | 175.1° | 174.2° |
| O2 | C2 | C3 | H3 | 56.3° | 52.2° |
| C3 | C2 | O2 | HO2 | 149.9° | 150.6° |
| C2 | C3 | O3 | C4 | 122.8° | 121.1° |
| C2 | C3 | O3 | H3 | 118.3° | 119.1° |
| C2 | C3 | C4 | H3 | 118.2° | 121.9° |
| C2 | C3 | O3 | HO3 | 9.1° | 29.8° |
| C2 | C3 | C4 | O4 | 68.2° | 66.9° |
| C2 | C3 | C4 | C5 | 51.7° | 52.8° |
| C2 | C3 | C4 | H4 | 172.1° | 175.9° |
| H2 | C2 | O2 | HO2 | 87.5° | 90.3° |
| H2 | C2 | C3 | O3 | 53.9° | 52.9° |
| H2 | C2 | C3 | C4 | 66.7° | 68.1° |
| H2 | C2 | C3 | H3 | 174.4° | 169.9° |
| O3 | C3 | C4 | H3 | 120.6° | 117.6° |
| O3 | C3 | C4 | O4 | 53.0° | 53.6° |
| O3 | C3 | C4 | C5 | 172.9° | 173.3° |
| O3 | C3 | C4 | H4 | 66.6° | 63.6° |
| C4 | C3 | O3 | HO3 | 113.7° | 150.9° |
| C3 | C4 | O4 | C5 | 119.3° | 120.6° |
| C3 | C4 | O4 | H4 | 120.2° | 119.5° |
| C3 | C4 | C5 | H4 | 120.2° | 122.7° |
| C3 | C4 | O4 | HO4 | 84.5° | 40.0° |
| C3 | C4 | C5 | C6 | 178.4° | 175.0° |
| C3 | C4 | C5 | O5 | 56.6° | 55.2° |
| C3 | C4 | C5 | H5 | 62.6° | 64.9° |
| H3 | C3 | O3 | HO3 | 127.4° | 89.3° |
| H3 | C3 | C4 | O4 | 173.6° | 171.1° |
| H3 | C3 | C4 | C5 | 66.5° | 69.1° |
| H3 | C3 | C4 | H4 | 53.9° | 54.0° |
| O4 | C4 | C5 | H4 | 119.7° | 117.2° |
| O4 | C4 | C5 | C6 | 58.2° | 54.9° |
| O4 | C4 | C5 | O5 | 63.6° | 64.9° |
| O4 | C4 | C5 | H5 | 177.3° | 174.9° |
| C5 | C4 | O4 | HO4 | 156.1° | 80.6° |
| C4 | C5 | C6 | O5 | 124.1° | 121.8° |
| C4 | C5 | C6 | H5 | 116.5° | 121.3° |
| C4 | C5 | O5 | H5 | 116.5° | 120.9° |
| C4 | C5 | C6 | O6 | 169.2° | 179.6° |
| C4 | C5 | C6 | H61 | 49.2° | 60.0° |
| C4 | C5 | C6 | H62 | 71.0° | 60.9° |
| H4 | C4 | O4 | HO4 | 35.6° | 159.4° |
| H4 | C4 | C5 | C6 | 61.4° | 62.3° |
| H4 | C4 | C5 | O5 | 176.7° | 177.9° |
| H4 | C4 | C5 | H5 | 57.6° | 57.8° |
| C6 | C5 | O5 | H5 | 119.3° | 116.2° |
| C5 | C6 | O6 | H61 | 120.0° | 120.1° |
| C5 | C6 | O6 | H62 | 119.8° | 120.0° |
| C5 | C6 | H61 | H62 | 119.8° | 121.1° |
| C5 | C6 | O6 | HO6 | 109.7° | 13.5° |
| O5 | C5 | C6 | O6 | 66.7° | 57.7° |
| O5 | C5 | C6 | H61 | 173.3° | 61.9° |
| O5 | C5 | C6 | H62 | 53.2° | 177.2° |
| H5 | C5 | C6 | O6 | 52.7° | 59.1° |
| H5 | C5 | C6 | H61 | 67.3° | 178.7° |
| H5 | C5 | C6 | H62 | 172.5° | 60.4° |
| O6 | C6 | H61 | H62 | 119.8° | 119.7° |
| H61 | C6 | O6 | HO6 | 10.3° | 106.5° |
| H62 | C6 | O6 | HO6 | 130.5° | 133.5° |
| S | C43 | C42 | C44 | 90.0° | 180.0° |
| S | C43 | C42 | H421 | 90.0° | 0.0° |
| S | C43 | C42 | H422 | 90.0° | 116.6° |
| S | C43 | C44 | C45 | 90.0° | 0.0° |
| S | C43 | C44 | H44 | 90.0° | 180.0° |
| C43 | S | C46 | C45 | 90.0° | 0.0° |
| C43 | S | C46 | H46 | 90.0° | 179.9° |
| C46 | S | C43 | C42 | 90.0° | 180.0° |
| C46 | S | C43 | C44 | 90.0° | 0.0° |
| S | C46 | C45 | C44 | 90.0° | 0.0° |
| S | C46 | C45 | H46 | 90.0° | 179.9° |
| S | C46 | C45 | H45 | 90.0° | 180.0° |
| C43 | C42 | H421 | H422 | 90.0° | 118.4° |
| C42 | C43 | C44 | C45 | 90.0° | 180.0° |
| C42 | C43 | C44 | H44 | 90.0° | 0.0° |
| H421 | C42 | C43 | C44 | 90.0° | 180.0° |
| H422 | C42 | C43 | C44 | 90.0° | 63.4° |
| C43 | C44 | C45 | H44 | 90.0° | 180.0° |
| C43 | C44 | C45 | C46 | 90.0° | 0.0° |
| C43 | C44 | C45 | H45 | 90.0° | 180.0° |
| C44 | C45 | C46 | H45 | 90.0° | 179.9° |
| C44 | C45 | C46 | H46 | 90.0° | 179.9° |
| H44 | C44 | C45 | C46 | 90.0° | 180.0° |
| H44 | C44 | C45 | H45 | 90.0° | 0.1° |
| H45 | C45 | C46 | H46 | 90.0° | 0.0° |
