DOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.22Å | 1.39Å | |
| C6 | N5 | sing | 1.33Å | 1.47Å | |
| C6 | C8 | sing | 1.46Å | 1.51Å | |
| N5 | C4 | sing | 1.49Å | 1.46Å | |
| N5 | C1 | sing | 1.49Å | 1.48Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC3A | sing | 1.09Å | 1.11Å | |
| C2 | S39 | sing | 1.81Å | 1.78Å | |
| C2 | C1 | sing | 1.55Å | 1.51Å | |
| C2 | HC2 | sing | 1.09Å | 1.12Å | |
| S39 | O41 | doub | 1.42Å | 1.76Å | |
| S39 | O40 | doub | 1.42Å | 1.76Å | |
| S39 | C42 | sing | 1.81Å | 1.78Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C43 | N44 | sing | 1.47Å | 1.45Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| N44 | C47 | sing | 1.47Å | 1.46Å | |
| N44 | C45 | sing | 1.47Å | 1.46Å | |
| C47 | C48 | sing | 1.53Å | 1.52Å | |
| C47 | H471 | sing | 1.09Å | 1.11Å | |
| C47 | H472 | sing | 1.09Å | 1.12Å | |
| C48 | H481 | sing | 1.09Å | 1.11Å | |
| C48 | H482 | sing | 1.09Å | 1.12Å | |
| C48 | H483 | sing | 1.09Å | 1.11Å | |
| C45 | C46 | sing | 1.53Å | 1.51Å | |
| C45 | H451 | sing | 1.09Å | 1.12Å | |
| C45 | H452 | sing | 1.09Å | 1.11Å | |
| C46 | H461 | sing | 1.09Å | 1.11Å | |
| C46 | H462 | sing | 1.09Å | 1.11Å | |
| C46 | H463 | sing | 1.09Å | 1.12Å | |
| C1 | C37 | sing | 1.50Å | 1.54Å | |
| C1 | HC1 | sing | 1.09Å | 1.12Å | |
| C8 | C12 | doub | 1.35Å | 1.54Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.41Å | Aromatic |
| C12 | O11 | sing | 1.34Å | 1.44Å | Aromatic |
| C12 | HC12 | sing | 1.08Å | 1.10Å | |
| O11 | C10 | sing | 1.34Å | 1.43Å | Aromatic |
| N9 | C10 | doub | 1.30Å | 1.43Å | Aromatic |
| C10 | C13 | sing | 1.52Å | 1.50Å | |
| C13 | C14 | sing | 1.50Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | O15 | doub | 1.21Å | 1.43Å | |
| C14 | C16 | sing | 1.50Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | C19 | sing | 1.50Å | 1.52Å | |
| C17 | HC17 | sing | 1.09Å | 1.12Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | doub | 1.32Å | 1.53Å | |
| C19 | HC19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.50Å | 1.52Å | |
| C20 | C22 | sing | 1.48Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | doub | 1.33Å | 1.52Å | |
| C22 | HC22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | HC23 | sing | 1.08Å | 1.10Å | |
| C24 | N25 | sing | 1.48Å | 1.44Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| N25 | C26 | sing | 1.36Å | 1.44Å | |
| N25 | HN25 | sing | 0.97Å | 1.02Å | |
| C26 | O27 | doub | 1.22Å | 1.43Å | |
| C26 | C28 | sing | 1.47Å | 1.51Å | |
| C28 | C29 | doub | 1.33Å | 1.52Å | |
| C28 | HC28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | HC29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.55Å | |
| C30 | HC30 | sing | 1.09Å | 1.11Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | O36 | sing | 1.45Å | 1.44Å | |
| C32 | HC32 | sing | 1.09Å | 1.12Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | HC33 | sing | 1.09Å | 1.11Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C35 | H353 | sing | 1.09Å | 1.12Å | |
| C34 | H341 | sing | 1.09Å | 1.11Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.12Å | |
| O36 | C37 | sing | 1.34Å | 1.44Å | |
| C37 | O38 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | N5 | 120.3° | 117.4° |
| O7 | C6 | C8 | 126.8° | 117.4° |
| N5 | C6 | C8 | 113.0° | 125.2° |
| C6 | N5 | C4 | 102.0° | 129.2° |
| C6 | N5 | C1 | 130.7° | 127.0° |
| C6 | C8 | C12 | 131.3° | 129.9° |
| C6 | C8 | N9 | 115.1° | 123.3° |
| C4 | N5 | C1 | 97.8° | 103.8° |
| N5 | C4 | C3 | 103.9° | 102.9° |
| N5 | C4 | HC41 | 114.3° | 110.8° |
| N5 | C4 | HC42 | 114.3° | 110.7° |
| N5 | C1 | C2 | 102.3° | 104.1° |
| N5 | C1 | C37 | 119.2° | 109.5° |
| N5 | C1 | HC1 | 113.5° | 109.6° |
| C3 | C4 | HC41 | 114.3° | 110.8° |
| C3 | C4 | HC42 | 114.4° | 110.7° |
| C4 | C3 | C2 | 105.8° | 104.8° |
| C4 | C3 | HC31 | 113.6° | 110.3° |
| C4 | C3 | HC3A | 113.6° | 110.4° |
| HC41 | C4 | HC42 | 96.1° | 110.7° |
| C2 | C3 | HC31 | 113.6° | 110.4° |
| C2 | C3 | HC3A | 113.6° | 110.4° |
| C3 | C2 | S39 | 108.8° | 110.4° |
| C3 | C2 | C1 | 98.6° | 104.8° |
| C3 | C2 | HC2 | 117.7° | 110.4° |
| HC31 | C3 | HC3A | 96.9° | 110.4° |
| S39 | C2 | C1 | 112.5° | 110.4° |
| S39 | C2 | HC2 | 105.0° | 110.3° |
| C2 | S39 | O41 | 108.0° | 108.9° |
| C2 | S39 | O40 | 110.2° | 109.0° |
| C2 | S39 | C42 | 107.6° | 99.4° |
| C1 | C2 | HC2 | 114.3° | 110.4° |
| C2 | C1 | C37 | 121.2° | 111.4° |
| C2 | C1 | HC1 | 111.0° | 111.0° |
| O41 | S39 | O40 | 110.9° | 119.6° |
| O41 | S39 | C42 | 110.6° | 109.0° |
| O40 | S39 | C42 | 109.4° | 109.0° |
| S39 | C42 | C43 | 109.7° | 109.5° |
| S39 | C42 | H421 | 112.1° | 109.5° |
| S39 | C42 | H422 | 112.1° | 109.5° |
| C43 | C42 | H421 | 112.1° | 109.5° |
| C43 | C42 | H422 | 112.1° | 109.4° |
| C42 | C43 | N44 | 103.3° | 109.5° |
| C42 | C43 | H431 | 114.5° | 109.5° |
| C42 | C43 | H432 | 114.5° | 109.4° |
| H421 | C42 | H422 | 98.3° | 109.5° |
| N44 | C43 | H431 | 114.6° | 109.5° |
| N44 | C43 | H432 | 114.6° | 109.5° |
| C43 | N44 | C47 | 119.9° | 106.7° |
| C43 | N44 | C45 | 119.0° | 106.7° |
| H431 | C43 | H432 | 95.9° | 109.5° |
| C47 | N44 | C45 | 121.1° | 106.7° |
| N44 | C47 | C48 | 110.4° | 109.5° |
| N44 | C47 | H471 | 111.8° | 109.5° |
| N44 | C47 | H472 | 111.9° | 109.5° |
| N44 | C45 | C46 | 110.9° | 109.5° |
| N44 | C45 | H451 | 111.7° | 109.5° |
| N44 | C45 | H452 | 111.7° | 109.5° |
| C48 | C47 | H471 | 111.9° | 109.5° |
| C48 | C47 | H472 | 111.9° | 109.5° |
| C47 | C48 | H481 | 110.4° | 109.5° |
| C47 | C48 | H482 | 111.9° | 109.5° |
| C47 | C48 | H483 | 111.9° | 109.5° |
| H471 | C47 | H472 | 98.6° | 109.5° |
| H481 | C48 | H482 | 111.8° | 109.5° |
| H481 | C48 | H483 | 111.9° | 109.5° |
| H482 | C48 | H483 | 98.5° | 109.5° |
| C46 | C45 | H451 | 111.7° | 109.5° |
| C46 | C45 | H452 | 111.7° | 109.5° |
| C45 | C46 | H461 | 110.8° | 109.5° |
| C45 | C46 | H462 | 111.7° | 109.5° |
| C45 | C46 | H463 | 111.7° | 109.5° |
| H451 | C45 | H452 | 98.7° | 109.5° |
| H461 | C46 | H462 | 111.8° | 109.5° |
| H461 | C46 | H463 | 111.7° | 109.4° |
| H462 | C46 | H463 | 98.7° | 109.5° |
| C37 | C1 | HC1 | 89.5° | 111.1° |
| C1 | C37 | O36 | 122.4° | 120.8° |
| C1 | C37 | O38 | 120.0° | 119.6° |
| C12 | C8 | N9 | 109.7° | 106.6° |
| C8 | C12 | O11 | 105.7° | 107.9° |
| C8 | C12 | HC12 | 129.5° | 126.0° |
| C8 | N9 | C10 | 104.1° | 108.1° |
| O11 | C12 | HC12 | 124.8° | 126.0° |
| C12 | O11 | C10 | 105.5° | 107.6° |
| O11 | C10 | N9 | 114.7° | 109.6° |
| O11 | C10 | C13 | 129.7° | 124.1° |
| N9 | C10 | C13 | 115.5° | 126.3° |
| C10 | C13 | C14 | 96.3° | 108.6° |
| C10 | C13 | H131 | 117.3° | 109.6° |
| C10 | C13 | H132 | 117.4° | 109.6° |
| C14 | C13 | H131 | 117.3° | 109.6° |
| C14 | C13 | H132 | 117.3° | 109.6° |
| C13 | C14 | O15 | 118.1° | 118.7° |
| C13 | C14 | C16 | 123.8° | 122.7° |
| H131 | C13 | H132 | 93.0° | 109.8° |
| O15 | C14 | C16 | 118.0° | 118.6° |
| C14 | C16 | C17 | 109.3° | 110.1° |
| C14 | C16 | H161 | 112.3° | 109.4° |
| C14 | C16 | H162 | 112.3° | 109.3° |
| C17 | C16 | H161 | 112.2° | 109.3° |
| C17 | C16 | H162 | 112.2° | 109.4° |
| C16 | C17 | O18 | 110.1° | 109.4° |
| C16 | C17 | C19 | 109.2° | 109.9° |
| C16 | C17 | HC17 | 109.2° | 109.4° |
| H161 | C16 | H162 | 98.1° | 109.3° |
| O18 | C17 | C19 | 109.3° | 109.4° |
| O18 | C17 | HC17 | 109.1° | 109.4° |
| C17 | O18 | HO18 | 110.1° | 106.8° |
| C19 | C17 | HC17 | 110.0° | 109.4° |
| C17 | C19 | C20 | 114.9° | 120.8° |
| C17 | C19 | HC19 | 122.4° | 121.3° |
| C20 | C19 | HC19 | 122.7° | 117.8° |
| C19 | C20 | C21 | 121.5° | 120.1° |
| C19 | C20 | C22 | 115.6° | 120.1° |
| C21 | C20 | C22 | 120.6° | 119.9° |
| C20 | C21 | H211 | 121.5° | 109.5° |
| C20 | C21 | H212 | 107.9° | 109.5° |
| C20 | C21 | H213 | 108.0° | 109.4° |
| C20 | C22 | C23 | 114.4° | 119.4° |
| C20 | C22 | HC22 | 122.9° | 119.1° |
| H211 | C21 | H212 | 107.9° | 109.5° |
| H211 | C21 | H213 | 107.9° | 109.5° |
| H212 | C21 | H213 | 101.9° | 109.5° |
| C23 | C22 | HC22 | 122.8° | 121.4° |
| C22 | C23 | C24 | 105.4° | 120.2° |
| C22 | C23 | HC23 | 127.3° | 120.9° |
| C24 | C23 | HC23 | 127.3° | 118.9° |
| C23 | C24 | N25 | 105.7° | 107.5° |
| C23 | C24 | H241 | 113.6° | 109.8° |
| C23 | C24 | H242 | 113.6° | 109.8° |
| N25 | C24 | H241 | 113.7° | 109.9° |
| N25 | C24 | H242 | 113.7° | 109.9° |
| C24 | N25 | C26 | 121.7° | 117.3° |
| C24 | N25 | HN25 | 119.2° | 121.4° |
| H241 | C24 | H242 | 96.8° | 109.9° |
| C26 | N25 | HN25 | 119.1° | 121.4° |
| N25 | C26 | O27 | 117.9° | 120.3° |
| N25 | C26 | C28 | 117.9° | 119.4° |
| O27 | C26 | C28 | 117.7° | 120.3° |
| C26 | C28 | C29 | 108.9° | 119.2° |
| C26 | C28 | HC28 | 125.4° | 120.4° |
| C29 | C28 | HC28 | 125.7° | 120.4° |
| C28 | C29 | C30 | 107.2° | 119.5° |
| C28 | C29 | HC29 | 126.3° | 121.3° |
| C30 | C29 | HC29 | 126.4° | 119.2° |
| C29 | C30 | C31 | 108.2° | 109.4° |
| C29 | C30 | C32 | 115.7° | 109.7° |
| C29 | C30 | HC30 | 107.9° | 109.4° |
| C31 | C30 | C32 | 114.6° | 109.4° |
| C31 | C30 | HC30 | 109.4° | 109.4° |
| C30 | C31 | H311 | 108.2° | 109.5° |
| C30 | C31 | H312 | 112.6° | 109.5° |
| C30 | C31 | H313 | 112.7° | 109.5° |
| C32 | C30 | HC30 | 100.5° | 109.4° |
| C30 | C32 | C33 | 111.7° | 109.2° |
| C30 | C32 | O36 | 116.2° | 110.3° |
| C30 | C32 | HC32 | 101.7° | 109.3° |
| H311 | C31 | H312 | 112.7° | 109.4° |
| H311 | C31 | H313 | 112.8° | 109.4° |
| H312 | C31 | H313 | 97.8° | 109.5° |
| C33 | C32 | O36 | 104.9° | 109.4° |
| C33 | C32 | HC32 | 113.7° | 109.3° |
| C32 | C33 | C35 | 113.3° | 109.5° |
| C32 | C33 | C34 | 112.6° | 109.5° |
| C32 | C33 | HC33 | 105.0° | 109.5° |
| O36 | C32 | HC32 | 108.9° | 109.4° |
| C32 | O36 | C37 | 122.1° | 119.9° |
| C35 | C33 | C34 | 111.1° | 109.4° |
| C35 | C33 | HC33 | 106.8° | 109.5° |
| C33 | C35 | H351 | 113.2° | 109.5° |
| C33 | C35 | H352 | 110.8° | 109.4° |
| C33 | C35 | H353 | 110.8° | 109.4° |
| C34 | C33 | HC33 | 107.5° | 109.5° |
| C33 | C34 | H341 | 112.7° | 109.4° |
| C33 | C34 | H342 | 111.0° | 109.4° |
| C33 | C34 | H343 | 111.1° | 109.4° |
| H351 | C35 | H352 | 110.9° | 109.5° |
| H351 | C35 | H353 | 110.9° | 109.5° |
| H352 | C35 | H353 | 99.5° | 109.5° |
| H341 | C34 | H342 | 111.1° | 109.5° |
| H341 | C34 | H343 | 111.0° | 109.6° |
| H342 | C34 | H343 | 99.3° | 109.5° |
| O36 | C37 | O38 | 117.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | N5 | C8 | 179.6° | 180.0° |
| O7 | C6 | N5 | C4 | 176.7° | 161.2° |
| O7 | C6 | N5 | C1 | 65.3° | 21.2° |
| O7 | C6 | C8 | C12 | 162.7° | 134.2° |
| O7 | C6 | C8 | N9 | 42.0° | 49.5° |
| C6 | N5 | C4 | C1 | 134.5° | 178.0° |
| C6 | N5 | C4 | C3 | 92.2° | 138.2° |
| C6 | N5 | C4 | HC41 | 33.0° | 19.7° |
| C6 | N5 | C4 | HC42 | 142.4° | 103.5° |
| C6 | N5 | C1 | C2 | 56.5° | 140.2° |
| C6 | N5 | C1 | C37 | 80.4° | 100.7° |
| C6 | N5 | C1 | HC1 | 176.2° | 21.4° |
| N5 | C6 | C8 | C12 | 16.8° | 45.7° |
| N5 | C6 | C8 | N9 | 138.4° | 130.6° |
| C8 | C6 | N5 | C4 | 2.9° | 18.7° |
| C8 | C6 | N5 | C1 | 114.3° | 158.8° |
| C6 | C8 | C12 | N9 | 156.3° | 176.8° |
| C6 | C8 | C12 | O11 | 161.2° | 175.7° |
| C6 | C8 | C12 | HC12 | 18.8° | 4.3° |
| C6 | C8 | N9 | C10 | 165.8° | 174.5° |
| N5 | C4 | C3 | HC41 | 125.3° | 118.4° |
| N5 | C4 | C3 | HC42 | 125.3° | 118.4° |
| N5 | C4 | HC41 | HC42 | 120.2° | 123.2° |
| N5 | C4 | C3 | C2 | 14.3° | 28.7° |
| N5 | C4 | C3 | HC31 | 110.9° | 90.2° |
| N5 | C4 | C3 | HC3A | 139.6° | 147.6° |
| C4 | N5 | C1 | C2 | 56.7° | 41.8° |
| C4 | N5 | C1 | C37 | 166.5° | 77.4° |
| C4 | N5 | C1 | HC1 | 63.0° | 160.5° |
| C1 | N5 | C4 | C3 | 42.3° | 43.8° |
| C1 | N5 | C4 | HC41 | 167.6° | 162.3° |
| C1 | N5 | C4 | HC42 | 83.0° | 74.5° |
| N5 | C1 | C2 | C3 | 46.7° | 22.7° |
| N5 | C1 | C2 | S39 | 161.3° | 96.1° |
| N5 | C1 | C2 | C37 | 135.7° | 117.9° |
| N5 | C1 | C2 | HC1 | 121.4° | 117.8° |
| N5 | C1 | C2 | HC2 | 79.0° | 141.6° |
| N5 | C1 | C37 | HC1 | 116.9° | 121.1° |
| N5 | C1 | C37 | O36 | 160.5° | 140.0° |
| N5 | C1 | C37 | O38 | 18.2° | 40.0° |
| C3 | C4 | HC41 | HC42 | 120.2° | 123.2° |
| C4 | C3 | C2 | HC31 | 125.2° | 118.8° |
| C4 | C3 | C2 | HC3A | 125.2° | 118.8° |
| C4 | C3 | HC31 | HC3A | 119.5° | 122.2° |
| C4 | C3 | C2 | S39 | 136.6° | 122.5° |
| C4 | C3 | C2 | C1 | 19.2° | 3.6° |
| C4 | C3 | C2 | HC2 | 104.1° | 115.2° |
| HC41 | C4 | C3 | C2 | 139.6° | 147.1° |
| HC41 | C4 | C3 | HC31 | 14.4° | 28.2° |
| HC41 | C4 | C3 | HC3A | 95.1° | 94.0° |
| HC42 | C4 | C3 | C2 | 110.9° | 89.7° |
| HC42 | C4 | C3 | HC31 | 123.8° | 151.4° |
| HC42 | C4 | C3 | HC3A | 14.3° | 29.2° |
| C2 | C3 | HC31 | HC3A | 119.5° | 122.4° |
| C3 | C2 | S39 | C1 | 108.2° | 115.4° |
| C3 | C2 | S39 | HC2 | 126.9° | 122.2° |
| C3 | C2 | C1 | HC2 | 125.7° | 118.8° |
| C3 | C2 | S39 | O41 | 50.6° | 176.9° |
| C3 | C2 | S39 | O40 | 171.9° | 51.0° |
| C3 | C2 | S39 | C42 | 68.9° | 63.0° |
| C3 | C2 | C1 | C37 | 177.6° | 95.1° |
| C3 | C2 | C1 | HC1 | 74.8° | 140.5° |
| HC31 | C3 | C2 | S39 | 98.1° | 3.7° |
| HC31 | C3 | C2 | C1 | 144.4° | 115.2° |
| HC31 | C3 | C2 | HC2 | 21.1° | 125.9° |
| HC3A | C3 | C2 | S39 | 11.4° | 118.6° |
| HC3A | C3 | C2 | C1 | 106.1° | 122.5° |
| HC3A | C3 | C2 | HC2 | 130.6° | 3.6° |
| S39 | C2 | C1 | HC2 | 119.7° | 122.3° |
| C2 | S39 | O41 | O40 | 120.8° | 126.2° |
| C2 | S39 | O41 | C42 | 117.6° | 107.5° |
| C2 | S39 | O40 | C42 | 118.1° | 107.5° |
| C2 | S39 | C42 | C43 | 81.1° | 180.0° |
| C2 | S39 | C42 | H421 | 153.6° | 60.0° |
| C2 | S39 | C42 | H422 | 44.1° | 60.1° |
| S39 | C2 | C1 | C37 | 63.0° | 146.0° |
| S39 | C2 | C1 | HC1 | 39.8° | 21.7° |
| C1 | C2 | S39 | O41 | 57.6° | 67.7° |
| C1 | C2 | S39 | O40 | 63.7° | 64.4° |
| C1 | C2 | S39 | C42 | 177.1° | 178.4° |
| C2 | C1 | C37 | HC1 | 114.5° | 124.3° |
| C2 | C1 | C37 | O36 | 70.9° | 105.4° |
| C2 | C1 | C37 | O38 | 110.4° | 74.5° |
| HC2 | C2 | S39 | O41 | 177.5° | 54.7° |
| HC2 | C2 | S39 | O40 | 61.2° | 173.2° |
| HC2 | C2 | S39 | C42 | 58.0° | 59.3° |
| HC2 | C2 | C1 | C37 | 56.7° | 23.7° |
| HC2 | C2 | C1 | HC1 | 159.5° | 100.6° |
| O41 | S39 | O40 | C42 | 122.3° | 126.3° |
| O41 | S39 | C42 | C43 | 36.7° | 66.1° |
| O41 | S39 | C42 | H421 | 88.6° | 173.9° |
| O41 | S39 | C42 | H422 | 161.9° | 53.8° |
| O40 | S39 | C42 | C43 | 159.2° | 66.1° |
| O40 | S39 | C42 | H421 | 33.9° | 53.9° |
| O40 | S39 | C42 | H422 | 75.6° | 174.0° |
| S39 | C42 | C43 | H421 | 125.3° | 120.0° |
| S39 | C42 | C43 | H422 | 125.2° | 120.0° |
| S39 | C42 | H421 | H422 | 118.0° | 120.1° |
| S39 | C42 | C43 | N44 | 114.5° | 175.5° |
| S39 | C42 | C43 | H431 | 120.2° | 55.4° |
| S39 | C42 | C43 | H432 | 10.8° | 64.6° |
| C43 | C42 | H421 | H422 | 118.0° | 119.9° |
| C42 | C43 | N44 | H431 | 125.3° | 120.0° |
| C42 | C43 | N44 | H432 | 125.3° | 120.0° |
| C42 | C43 | H431 | H432 | 120.4° | 120.0° |
| C42 | C43 | N44 | C47 | 119.2° | 73.1° |
| C42 | C43 | N44 | C45 | 59.8° | 173.1° |
| H421 | C42 | C43 | N44 | 10.8° | 64.5° |
| H421 | C42 | C43 | H431 | 114.5° | 175.4° |
| H421 | C42 | C43 | H432 | 136.1° | 55.5° |
| H422 | C42 | C43 | N44 | 120.3° | 55.5° |
| H422 | C42 | C43 | H431 | 5.0° | 64.5° |
| H422 | C42 | C43 | H432 | 114.4° | 175.5° |
| N44 | C43 | H431 | H432 | 120.5° | 120.0° |
| C43 | N44 | C47 | C45 | 178.9° | 113.8° |
| C43 | N44 | C47 | C48 | 78.9° | 180.0° |
| C43 | N44 | C47 | H471 | 155.8° | 60.0° |
| C43 | N44 | C47 | H472 | 46.3° | 60.0° |
| C43 | N44 | C45 | C46 | 144.3° | 87.3° |
| C43 | N44 | C45 | H451 | 19.0° | 152.7° |
| C43 | N44 | C45 | H452 | 90.4° | 32.6° |
| H431 | C43 | N44 | C47 | 6.1° | 166.9° |
| H431 | C43 | N44 | C45 | 175.0° | 53.1° |
| H432 | C43 | N44 | C47 | 115.6° | 46.9° |
| H432 | C43 | N44 | C45 | 65.5° | 66.9° |
| N44 | C47 | C48 | H471 | 125.2° | 120.0° |
| N44 | C47 | C48 | H472 | 125.2° | 120.0° |
| N44 | C47 | H471 | H472 | 117.8° | 120.0° |
| N44 | C47 | C48 | H481 | 180.0° | 180.0° |
| N44 | C47 | C48 | H482 | 54.8° | 60.0° |
| N44 | C47 | C48 | H483 | 54.7° | 60.0° |
| C47 | N44 | C45 | C46 | 36.8° | 158.9° |
| C47 | N44 | C45 | H451 | 162.1° | 38.9° |
| C47 | N44 | C45 | H452 | 88.5° | 81.2° |
| C45 | N44 | C47 | C48 | 102.2° | 66.2° |
| C45 | N44 | C47 | H471 | 23.1° | 53.8° |
| C45 | N44 | C47 | H472 | 132.6° | 173.8° |
| N44 | C45 | C46 | H451 | 125.3° | 120.0° |
| N44 | C45 | C46 | H452 | 125.3° | 120.0° |
| N44 | C45 | H451 | H452 | 117.5° | 120.0° |
| N44 | C45 | C46 | H461 | 180.0° | 178.0° |
| N44 | C45 | C46 | H462 | 54.7° | 58.0° |
| N44 | C45 | C46 | H463 | 54.8° | 62.1° |
| C48 | C47 | H471 | H472 | 117.8° | 120.0° |
| C47 | C48 | H481 | H482 | 125.2° | 120.0° |
| C47 | C48 | H481 | H483 | 125.3° | 120.0° |
| C47 | C48 | H482 | H483 | 117.8° | 120.0° |
| H471 | C47 | C48 | H481 | 54.8° | 60.0° |
| H471 | C47 | C48 | H482 | 180.0° | 60.0° |
| H471 | C47 | C48 | H483 | 70.5° | 180.0° |
| H472 | C47 | C48 | H481 | 54.7° | 60.0° |
| H472 | C47 | C48 | H482 | 70.5° | NaN° |
| H472 | C47 | C48 | H483 | 179.9° | 60.0° |
| H481 | C48 | H482 | H483 | 117.8° | 120.0° |
| C46 | C45 | H451 | H452 | 117.7° | 120.0° |
| C45 | C46 | H461 | H462 | 125.3° | 120.0° |
| C45 | C46 | H461 | H463 | 125.2° | 120.0° |
| C45 | C46 | H462 | H463 | 117.6° | 120.0° |
| H451 | C45 | C46 | H461 | 54.7° | 62.0° |
| H451 | C45 | C46 | H462 | 180.0° | 178.0° |
| H451 | C45 | C46 | H463 | 70.5° | 57.9° |
| H452 | C45 | C46 | H461 | 54.8° | 58.0° |
| H452 | C45 | C46 | H462 | 70.6° | 62.0° |
| H452 | C45 | C46 | H463 | 180.0° | 178.0° |
| H461 | C46 | H462 | H463 | 117.6° | 120.0° |
| C1 | C37 | O36 | C32 | 50.6° | 176.2° |
| C1 | C37 | O36 | O38 | 178.7° | 180.0° |
| HC1 | C1 | C37 | O36 | 43.6° | 18.9° |
| HC1 | C1 | C37 | O38 | 135.1° | 161.2° |
| C8 | C12 | O11 | HC12 | 180.0° | 180.0° |
| C8 | C12 | O11 | C10 | 2.3° | 0.7° |
| C12 | C8 | N9 | C10 | 5.3° | 2.5° |
| N9 | C8 | C12 | O11 | 4.9° | 1.1° |
| N9 | C8 | C12 | HC12 | 175.0° | 179.0° |
| C8 | N9 | C10 | O11 | 4.1° | 3.0° |
| C8 | N9 | C10 | C13 | 178.1° | 177.6° |
| C12 | O11 | C10 | N9 | 1.0° | 2.4° |
| C12 | O11 | C10 | C13 | 178.4° | 178.3° |
| HC12 | C12 | O11 | C10 | 177.7° | 179.3° |
| O11 | C10 | N9 | C13 | 177.8° | 179.4° |
| O11 | C10 | C13 | C14 | 157.5° | 157.2° |
| O11 | C10 | C13 | H131 | 32.2° | 37.5° |
| O11 | C10 | C13 | H132 | 77.3° | 83.1° |
| N9 | C10 | C13 | C14 | 19.9° | 23.5° |
| N9 | C10 | C13 | H131 | 145.1° | 143.2° |
| N9 | C10 | C13 | H132 | 105.4° | 96.2° |
| C10 | C13 | C14 | H131 | 125.3° | 119.7° |
| C10 | C13 | C14 | H132 | 125.3° | 119.7° |
| C10 | C13 | H131 | H132 | 123.0° | 120.5° |
| C10 | C13 | C14 | O15 | 65.6° | 37.4° |
| C10 | C13 | C14 | C16 | 110.4° | 142.5° |
| C14 | C13 | H131 | H132 | 122.9° | 120.4° |
| C13 | C14 | O15 | C16 | 176.3° | 180.0° |
| C13 | C14 | C16 | C17 | 163.8° | 157.7° |
| C13 | C14 | C16 | H161 | 38.5° | 82.1° |
| C13 | C14 | C16 | H162 | 71.0° | 37.6° |
| H131 | C13 | C14 | O15 | 169.1° | 157.1° |
| H131 | C13 | C14 | C16 | 14.9° | 22.8° |
| H132 | C13 | C14 | O15 | 59.7° | 82.3° |
| H132 | C13 | C14 | C16 | 124.3° | 97.7° |
| O15 | C14 | C16 | C17 | 12.3° | 22.3° |
| O15 | C14 | C16 | H161 | 137.6° | 97.9° |
| O15 | C14 | C16 | H162 | 113.0° | 142.5° |
| C14 | C16 | C17 | H161 | 125.3° | 120.2° |
| C14 | C16 | C17 | H162 | 125.3° | 120.2° |
| C14 | C16 | H161 | H162 | 118.2° | 119.7° |
| C14 | C16 | C17 | O18 | 157.0° | 20.9° |
| C14 | C16 | C17 | C19 | 83.1° | 99.2° |
| C14 | C16 | C17 | HC17 | 37.3° | 140.7° |
| C17 | C16 | H161 | H162 | 118.1° | 119.7° |
| C16 | C17 | O18 | C19 | 119.9° | 120.4° |
| C16 | C17 | O18 | HC17 | 119.8° | 119.8° |
| C16 | C17 | C19 | HC17 | 119.9° | 120.1° |
| C16 | C17 | O18 | HO18 | 180.0° | 66.1° |
| C16 | C17 | C19 | C20 | 162.1° | 162.3° |
| C16 | C17 | C19 | HC19 | 18.0° | 17.4° |
| H161 | C16 | C17 | O18 | 77.7° | 141.1° |
| H161 | C16 | C17 | C19 | 42.2° | 21.0° |
| H161 | C16 | C17 | HC17 | 162.6° | 99.1° |
| H162 | C16 | C17 | O18 | 31.7° | 99.3° |
| H162 | C16 | C17 | C19 | 151.6° | 140.6° |
| H162 | C16 | C17 | HC17 | 88.0° | 20.5° |
| O18 | C17 | C19 | HC17 | 119.7° | 119.8° |
| O18 | C17 | C19 | C20 | 77.5° | 42.3° |
| O18 | C17 | C19 | HC19 | 102.5° | 137.4° |
| C19 | C17 | O18 | HO18 | 60.2° | 173.5° |
| C17 | C19 | C20 | HC19 | 179.9° | 179.7° |
| C17 | C19 | C20 | C21 | 0.9° | 2.1° |
| C17 | C19 | C20 | C22 | 163.6° | 178.5° |
| HC17 | C17 | O18 | HO18 | 60.1° | 53.7° |
| HC17 | C17 | C19 | C20 | 42.2° | 77.6° |
| HC17 | C17 | C19 | HC19 | 137.8° | 102.7° |
| C19 | C20 | C21 | C22 | 161.9° | 179.4° |
| C19 | C20 | C21 | H211 | 180.0° | 171.2° |
| C19 | C20 | C21 | H212 | 54.8° | 68.8° |
| C19 | C20 | C21 | H213 | 54.7° | 51.2° |
| C19 | C20 | C22 | C23 | 170.9° | 166.6° |
| C19 | C20 | C22 | HC22 | 9.1° | 15.6° |
| HC19 | C19 | C20 | C21 | 179.1° | 178.2° |
| HC19 | C19 | C20 | C22 | 16.3° | 1.2° |
| C20 | C21 | H211 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H213 | 125.3° | 120.0° |
| C20 | C21 | H212 | H213 | 113.5° | 119.9° |
| C21 | C20 | C22 | C23 | 8.0° | 14.1° |
| C21 | C20 | C22 | HC22 | 172.0° | 163.7° |
| C22 | C20 | C21 | H211 | 18.1° | 8.2° |
| C22 | C20 | C21 | H212 | 107.2° | 111.9° |
| C22 | C20 | C21 | H213 | 143.4° | 128.2° |
| C20 | C22 | C23 | HC22 | 180.0° | 177.7° |
| C20 | C22 | C23 | C24 | 179.2° | 178.1° |
| C20 | C22 | C23 | HC23 | 0.8° | 2.1° |
| H211 | C21 | H212 | H213 | 113.5° | 120.0° |
| C22 | C23 | C24 | HC23 | 180.0° | 179.8° |
| C22 | C23 | C24 | N25 | 52.5° | 102.9° |
| C22 | C23 | C24 | H241 | 72.8° | 16.6° |
| C22 | C23 | C24 | H242 | 177.8° | 137.6° |
| HC22 | C22 | C23 | C24 | 0.9° | 4.2° |
| HC22 | C22 | C23 | HC23 | 179.1° | 175.7° |
| C23 | C24 | N25 | H241 | 125.2° | 119.5° |
| C23 | C24 | N25 | H242 | 125.3° | 119.4° |
| C23 | C24 | H241 | H242 | 119.5° | 120.9° |
| C23 | C24 | N25 | C26 | 153.8° | 94.6° |
| C23 | C24 | N25 | HN25 | 26.2° | 85.4° |
| HC23 | C23 | C24 | N25 | 127.5° | 77.2° |
| HC23 | C23 | C24 | H241 | 107.2° | 163.2° |
| HC23 | C23 | C24 | H242 | 2.2° | 42.3° |
| N25 | C24 | H241 | H242 | 119.6° | 121.0° |
| C24 | N25 | C26 | HN25 | 180.0° | 180.0° |
| C24 | N25 | C26 | O27 | 4.1° | 21.0° |
| C24 | N25 | C26 | C28 | 155.2° | 159.0° |
| H241 | C24 | N25 | C26 | 81.0° | 25.0° |
| H241 | C24 | N25 | HN25 | 99.0° | 155.0° |
| H242 | C24 | N25 | C26 | 28.5° | 146.0° |
| H242 | C24 | N25 | HN25 | 151.5° | 34.0° |
| N25 | C26 | O27 | C28 | 151.2° | 180.0° |
| N25 | C26 | C28 | C29 | 158.9° | 175.1° |
| N25 | C26 | C28 | HC28 | 21.1° | 5.7° |
| HN25 | N25 | C26 | O27 | 175.9° | 159.0° |
| HN25 | N25 | C26 | C28 | 24.7° | 21.0° |
| O27 | C26 | C28 | C29 | 49.9° | 4.9° |
| O27 | C26 | C28 | HC28 | 130.1° | 174.4° |
| C26 | C28 | C29 | HC28 | 180.0° | 179.2° |
| C26 | C28 | C29 | C30 | 179.9° | 178.0° |
| C26 | C28 | C29 | HC29 | 0.1° | 3.3° |
| C28 | C29 | C30 | HC29 | 180.0° | 178.7° |
| C28 | C29 | C30 | C31 | 141.5° | 101.1° |
| C28 | C29 | C30 | C32 | 88.3° | 138.8° |
| C28 | C29 | C30 | HC30 | 23.3° | 18.8° |
| HC28 | C28 | C29 | C30 | 0.1° | 1.2° |
| HC28 | C28 | C29 | HC29 | 180.0° | 177.4° |
| C29 | C30 | C31 | C32 | 130.8° | 120.2° |
| C29 | C30 | C31 | HC30 | 117.3° | 119.9° |
| C29 | C30 | C32 | HC30 | 115.9° | 120.0° |
| C29 | C30 | C31 | H311 | 180.0° | 59.8° |
| C29 | C30 | C31 | H312 | 54.7° | 60.2° |
| C29 | C30 | C31 | H313 | 54.7° | 179.8° |
| C29 | C30 | C32 | C33 | 120.9° | 5.5° |
| C29 | C30 | C32 | O36 | 0.6° | 125.7° |
| C29 | C30 | C32 | HC32 | 117.5° | 114.0° |
| HC29 | C29 | C30 | C31 | 38.4° | 77.6° |
| HC29 | C29 | C30 | C32 | 91.7° | 42.5° |
| HC29 | C29 | C30 | HC30 | 156.7° | 162.6° |
| C31 | C30 | C32 | HC30 | 117.1° | 119.9° |
| C30 | C31 | H311 | H312 | 125.2° | 120.0° |
| C30 | C31 | H311 | H313 | 125.3° | 120.0° |
| C30 | C31 | H312 | H313 | 118.6° | 120.1° |
| C31 | C30 | C32 | C33 | 6.1° | 125.6° |
| C31 | C30 | C32 | O36 | 126.4° | 114.2° |
| C31 | C30 | C32 | HC32 | 115.6° | 6.0° |
| C32 | C30 | C31 | H311 | 49.3° | 180.0° |
| C32 | C30 | C31 | H312 | 174.5° | 60.1° |
| C32 | C30 | C31 | H313 | 76.1° | 60.0° |
| C30 | C32 | C33 | O36 | 126.7° | 120.8° |
| C30 | C32 | C33 | HC32 | 114.4° | 119.5° |
| C30 | C32 | O36 | HC32 | 114.0° | 120.2° |
| C30 | C32 | C33 | C35 | 90.9° | 91.0° |
| C30 | C32 | C33 | C34 | 36.3° | 149.0° |
| C30 | C32 | C33 | HC33 | 152.9° | 29.0° |
| C30 | C32 | O36 | C37 | 80.2° | 155.6° |
| HC30 | C30 | C31 | H311 | 62.7° | 60.1° |
| HC30 | C30 | C31 | H312 | 62.6° | 180.0° |
| HC30 | C30 | C31 | H313 | 172.0° | 59.9° |
| HC30 | C30 | C32 | C33 | 123.2° | 114.6° |
| HC30 | C30 | C32 | O36 | 116.5° | 5.6° |
| HC30 | C30 | C32 | HC32 | 1.6° | 125.9° |
| H311 | C31 | H312 | H313 | 118.7° | 119.9° |
| C33 | C32 | O36 | HC32 | 122.1° | 119.7° |
| C32 | C33 | C35 | C34 | 128.0° | 120.0° |
| C32 | C33 | C35 | HC33 | 115.1° | 120.0° |
| C32 | C33 | C34 | HC33 | 115.2° | 120.0° |
| C32 | C33 | C35 | H351 | 180.0° | 143.6° |
| C32 | C33 | C35 | H352 | 54.7° | 96.4° |
| C32 | C33 | C35 | H353 | 54.7° | 23.6° |
| C32 | C33 | C34 | H341 | 180.0° | 21.6° |
| C32 | C33 | C34 | H342 | 54.7° | 98.4° |
| C32 | C33 | C34 | H343 | 54.7° | 141.7° |
| C33 | C32 | O36 | C37 | 155.9° | 35.5° |
| O36 | C32 | C33 | C35 | 142.4° | 29.8° |
| O36 | C32 | C33 | C34 | 90.5° | 90.2° |
| O36 | C32 | C33 | HC33 | 26.2° | 149.8° |
| C32 | O36 | C37 | O38 | 128.1° | 3.8° |
| HC32 | C32 | C33 | C35 | 23.5° | 149.5° |
| HC32 | C32 | C33 | C34 | 150.7° | 29.5° |
| HC32 | C32 | C33 | HC33 | 92.7° | 90.5° |
| HC32 | C32 | O36 | C37 | 33.8° | 84.2° |
| C35 | C33 | C34 | HC33 | 116.5° | 120.0° |
| C33 | C35 | H351 | H352 | 125.2° | 120.0° |
| C33 | C35 | H351 | H353 | 125.2° | 119.9° |
| C33 | C35 | H352 | H353 | 116.6° | 120.0° |
| C35 | C33 | C34 | H341 | 51.7° | 98.4° |
| C35 | C33 | C34 | H342 | 73.6° | 141.7° |
| C35 | C33 | C34 | H343 | 177.0° | 21.7° |
| C34 | C33 | C35 | H351 | 52.0° | 23.6° |
| C34 | C33 | C35 | H352 | 177.3° | 143.7° |
| C34 | C33 | C35 | H353 | 73.3° | 96.4° |
| C33 | C34 | H341 | H342 | 125.3° | 119.9° |
| C33 | C34 | H341 | H343 | 125.3° | 120.0° |
| C33 | C34 | H342 | H343 | 116.9° | 119.9° |
| HC33 | C33 | C35 | H351 | 64.9° | 96.4° |
| HC33 | C33 | C35 | H352 | 60.4° | 23.6° |
| HC33 | C33 | C35 | H353 | 169.8° | 143.6° |
| HC33 | C33 | C34 | H341 | 64.8° | 141.6° |
| HC33 | C33 | C34 | H342 | 169.9° | 21.6° |
| HC33 | C33 | C34 | H343 | 60.5° | 98.3° |
| H351 | C35 | H352 | H353 | 116.8° | 120.0° |
| H341 | C34 | H342 | H343 | 116.9° | 120.1° |
