COD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | N10 | sing | 1.37Å | 1.29Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.48Å | Aromatic |
| C5 | N8 | sing | 1.35Å | 1.28Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.33Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| N8 | C9 | doub | 1.30Å | 1.42Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.43Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.55Å | 1.56Å | |
| C11 | O17 | sing | 1.44Å | 1.43Å | |
| C11 | HC11 | sing | 1.09Å | 1.11Å | |
| C12 | O13 | sing | 1.43Å | 1.44Å | |
| C12 | C14 | sing | 1.55Å | 1.53Å | |
| C12 | HC12 | sing | 1.09Å | 1.12Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C14 | O15 | sing | 1.43Å | 1.44Å | |
| C14 | C16 | sing | 1.54Å | 1.51Å | |
| C14 | HC14 | sing | 1.09Å | 1.12Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C16 | O17 | sing | 1.44Å | 1.45Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | HC16 | sing | 1.09Å | 1.11Å | |
| C18 | O19 | sing | 1.43Å | 1.45Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| O19 | P20 | sing | 1.61Å | 1.62Å | |
| P20 | O21 | sing | 1.61Å | 1.55Å | |
| P20 | O22 | doub | 1.48Å | 1.56Å | |
| P20 | O23 | sing | 1.61Å | 1.58Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O23 | P24 | sing | 1.61Å | 1.56Å | |
| P24 | O25 | sing | 1.61Å | 1.54Å | |
| P24 | O26 | doub | 1.48Å | 1.55Å | |
| P24 | O27 | sing | 1.61Å | 1.58Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O27 | C28 | sing | 1.43Å | 1.40Å | |
| C28 | C29 | sing | 1.53Å | 1.56Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.53Å | 1.57Å | |
| C29 | C31 | sing | 1.53Å | 1.59Å | |
| C29 | C32 | sing | 1.53Å | 1.58Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C30 | H303 | sing | 1.09Å | 1.11Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C32 | O33 | sing | 1.43Å | 1.44Å | |
| C32 | C34 | sing | 1.51Å | 1.58Å | |
| C32 | HC32 | sing | 1.09Å | 1.11Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.21Å | 1.27Å | |
| C34 | N36 | sing | 1.35Å | 1.37Å | |
| N36 | C37 | sing | 1.46Å | 1.48Å | |
| N36 | HN36 | sing | 0.97Å | 1.02Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C38 | C39 | sing | 1.51Å | 1.52Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C39 | O40 | doub | 1.21Å | 1.24Å | |
| C39 | N41 | sing | 1.35Å | 1.33Å | |
| N41 | C42 | sing | 1.46Å | 1.53Å | |
| N41 | HN41 | sing | 0.97Å | 1.02Å | |
| C42 | C43 | sing | 1.53Å | 1.45Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C43 | S44 | sing | 1.81Å | 1.73Å | |
| C43 | H431 | sing | 1.09Å | 1.11Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| S44 | HS44 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.0° | 121.2° |
| N1 | C2 | N3 | 121.9° | 122.5° |
| N1 | C2 | HC2 | 119.5° | 118.8° |
| N1 | C6 | C5 | 117.8° | 118.5° |
| N1 | C6 | N7 | 122.7° | 120.8° |
| N3 | C2 | HC2 | 118.6° | 118.8° |
| C2 | N3 | C4 | 119.4° | 120.6° |
| N3 | C4 | C5 | 120.7° | 119.1° |
| N3 | C4 | N10 | 133.8° | 134.9° |
| C5 | C4 | N10 | 105.5° | 106.0° |
| C4 | C5 | C6 | 119.3° | 118.1° |
| C4 | C5 | N8 | 114.2° | 107.2° |
| C4 | N10 | C9 | 109.5° | 107.4° |
| C4 | N10 | C11 | 124.5° | 126.3° |
| C6 | C5 | N8 | 126.5° | 134.7° |
| C5 | C6 | N7 | 119.6° | 120.8° |
| C5 | N8 | C9 | 104.9° | 109.4° |
| C6 | N7 | HN71 | 122.7° | 120.0° |
| C6 | N7 | HN72 | 107.5° | 120.0° |
| HN71 | N7 | HN72 | 107.5° | 120.0° |
| N8 | C9 | N10 | 105.9° | 110.0° |
| N8 | C9 | HC9 | 126.8° | 125.0° |
| N10 | C9 | HC9 | 127.3° | 125.0° |
| C9 | N10 | C11 | 126.0° | 126.3° |
| N10 | C11 | C12 | 117.2° | 110.7° |
| N10 | C11 | O17 | 111.4° | 110.6° |
| N10 | C11 | HC11 | 101.3° | 110.5° |
| C12 | C11 | O17 | 105.4° | 103.5° |
| C12 | C11 | HC11 | 107.8° | 110.6° |
| C11 | C12 | O13 | 112.6° | 110.9° |
| C11 | C12 | C14 | 101.3° | 102.0° |
| C11 | C12 | HC12 | 114.8° | 110.9° |
| O17 | C11 | HC11 | 114.0° | 110.7° |
| C11 | O17 | C16 | 107.4° | 107.0° |
| O13 | C12 | C14 | 114.7° | 110.9° |
| O13 | C12 | HC12 | 101.4° | 110.9° |
| C12 | O13 | HO13 | 112.6° | 106.7° |
| C14 | C12 | HC12 | 112.7° | 111.0° |
| C12 | C14 | O15 | 107.9° | 110.5° |
| C12 | C14 | C16 | 101.6° | 104.0° |
| C12 | C14 | HC14 | 116.3° | 110.4° |
| O15 | C14 | C16 | 112.2° | 110.8° |
| O15 | C14 | HC14 | 106.5° | 110.4° |
| C14 | O15 | HO15 | 107.8° | 106.8° |
| C16 | C14 | HC14 | 112.3° | 110.5° |
| C14 | C16 | O17 | 110.1° | 107.4° |
| C14 | C16 | C18 | 109.5° | 109.9° |
| C14 | C16 | HC16 | 109.1° | 109.8° |
| O17 | C16 | C18 | 109.5° | 109.9° |
| O17 | C16 | HC16 | 109.0° | 109.9° |
| C18 | C16 | HC16 | 109.6° | 109.9° |
| C16 | C18 | O19 | 110.1° | 109.5° |
| C16 | C18 | H181 | 112.0° | 109.5° |
| C16 | C18 | H182 | 112.0° | 109.5° |
| O19 | C18 | H181 | 111.9° | 109.5° |
| O19 | C18 | H182 | 112.0° | 109.4° |
| C18 | O19 | P20 | 121.6° | 106.8° |
| H181 | C18 | H182 | 98.4° | 109.5° |
| O19 | P20 | O21 | 110.9° | 109.5° |
| O19 | P20 | O22 | 111.0° | 109.5° |
| O19 | P20 | O23 | 101.1° | 109.5° |
| O21 | P20 | O22 | 111.0° | 109.5° |
| O21 | P20 | O23 | 111.6° | 109.4° |
| P20 | O21 | HO21 | 110.9° | 106.8° |
| O22 | P20 | O23 | 110.8° | 109.4° |
| P20 | O23 | P24 | 127.5° | 106.8° |
| O23 | P24 | O25 | 110.7° | 109.5° |
| O23 | P24 | O26 | 107.7° | 109.4° |
| O23 | P24 | O27 | 103.1° | 109.5° |
| O25 | P24 | O26 | 111.3° | 109.5° |
| O25 | P24 | O27 | 114.4° | 109.5° |
| P24 | O25 | HO25 | 110.6° | 106.8° |
| O26 | P24 | O27 | 109.2° | 109.5° |
| P24 | O27 | C28 | 126.5° | 106.8° |
| O27 | C28 | C29 | 105.1° | 109.5° |
| O27 | C28 | H281 | 113.9° | 109.4° |
| O27 | C28 | H282 | 113.9° | 109.4° |
| C29 | C28 | H281 | 113.9° | 109.5° |
| C29 | C28 | H282 | 113.8° | 109.5° |
| C28 | C29 | C30 | 106.5° | 109.5° |
| C28 | C29 | C31 | 110.6° | 109.5° |
| C28 | C29 | C32 | 107.1° | 109.5° |
| H281 | C28 | H282 | 96.6° | 109.5° |
| C30 | C29 | C31 | 108.6° | 109.4° |
| C30 | C29 | C32 | 112.4° | 109.5° |
| C29 | C30 | H301 | 106.6° | 109.5° |
| C29 | C30 | H302 | 113.3° | 109.5° |
| C29 | C30 | H303 | 113.4° | 109.5° |
| C31 | C29 | C32 | 111.5° | 109.5° |
| C29 | C31 | H311 | 110.6° | 109.5° |
| C29 | C31 | H312 | 111.8° | 109.5° |
| C29 | C31 | H313 | 111.8° | 109.5° |
| C29 | C32 | O33 | 110.3° | 109.5° |
| C29 | C32 | C34 | 112.7° | 109.4° |
| C29 | C32 | HC32 | 106.1° | 109.5° |
| H301 | C30 | H302 | 113.3° | 109.5° |
| H301 | C30 | H303 | 113.3° | 109.5° |
| H302 | C30 | H303 | 97.1° | 109.5° |
| H311 | C31 | H312 | 111.7° | 109.4° |
| H311 | C31 | H313 | 111.9° | 109.4° |
| H312 | C31 | H313 | 98.7° | 109.5° |
| O33 | C32 | C34 | 107.6° | 109.5° |
| O33 | C32 | HC32 | 111.2° | 109.5° |
| C32 | O33 | HO33 | 110.4° | 106.8° |
| C34 | C32 | HC32 | 108.9° | 109.5° |
| C32 | C34 | O35 | 119.6° | 120.0° |
| C32 | C34 | N36 | 116.4° | 120.0° |
| O35 | C34 | N36 | 124.1° | 119.9° |
| C34 | N36 | C37 | 123.9° | 120.0° |
| C34 | N36 | HN36 | 113.7° | 119.9° |
| C37 | N36 | HN36 | 122.4° | 120.0° |
| N36 | C37 | C38 | 109.3° | 109.5° |
| N36 | C37 | H371 | 112.3° | 109.5° |
| N36 | C37 | H372 | 112.3° | 109.4° |
| C38 | C37 | H371 | 112.3° | 109.5° |
| C38 | C37 | H372 | 112.3° | 109.5° |
| C37 | C38 | C39 | 110.8° | 109.5° |
| C37 | C38 | H381 | 111.7° | 109.5° |
| C37 | C38 | H382 | 111.7° | 109.5° |
| H371 | C37 | H372 | 98.2° | 109.5° |
| C39 | C38 | H381 | 111.7° | 109.4° |
| C39 | C38 | H382 | 111.7° | 109.5° |
| C38 | C39 | O40 | 122.0° | 120.0° |
| C38 | C39 | N41 | 115.6° | 120.0° |
| H381 | C38 | H382 | 98.6° | 109.5° |
| O40 | C39 | N41 | 122.4° | 120.0° |
| C39 | N41 | C42 | 125.8° | 120.0° |
| C39 | N41 | HN41 | 109.3° | 120.0° |
| C42 | N41 | HN41 | 124.9° | 120.0° |
| N41 | C42 | C43 | 107.9° | 109.5° |
| N41 | C42 | H421 | 112.8° | 109.5° |
| N41 | C42 | H422 | 112.8° | 109.4° |
| C43 | C42 | H421 | 112.8° | 109.5° |
| C43 | C42 | H422 | 112.8° | 109.5° |
| C42 | C43 | S44 | 105.6° | 109.5° |
| C42 | C43 | H431 | 113.6° | 109.5° |
| C42 | C43 | H432 | 113.7° | 109.5° |
| H421 | C42 | H422 | 97.6° | 109.5° |
| S44 | C43 | H431 | 113.7° | 109.5° |
| S44 | C43 | H432 | 113.7° | 109.5° |
| C43 | S44 | HS44 | 105.6° | 100.0° |
| H431 | C43 | H432 | 96.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | HC2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.2° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | N7 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | HC2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.3° |
| N1 | C6 | C5 | N7 | 179.7° | 180.0° |
| N1 | C6 | C5 | N8 | 179.9° | 180.0° |
| N1 | C6 | N7 | HN71 | 180.0° | 0.1° |
| N1 | C6 | N7 | HN72 | 54.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.5° |
| C2 | N3 | C4 | N10 | 179.8° | 179.6° |
| HC2 | C2 | N3 | C4 | 180.0° | 179.8° |
| N3 | C4 | C5 | N10 | 179.7° | 179.3° |
| N3 | C4 | C5 | C6 | 0.2° | 0.6° |
| N3 | C4 | C5 | N8 | 179.9° | 179.7° |
| N3 | C4 | N10 | C9 | 179.9° | 179.5° |
| N3 | C4 | N10 | C11 | 0.9° | 0.7° |
| C4 | C5 | C6 | N8 | 180.0° | 179.7° |
| C4 | C5 | C6 | N7 | 179.8° | 179.7° |
| C4 | C5 | N8 | C9 | 0.0° | 0.3° |
| C5 | C4 | N10 | C9 | 0.3° | 0.4° |
| C5 | C4 | N10 | C11 | 179.5° | 179.9° |
| N10 | C4 | C5 | C6 | 179.9° | 179.8° |
| N10 | C4 | C5 | N8 | 0.2° | 0.4° |
| C4 | N10 | C9 | N8 | 0.3° | 0.2° |
| C4 | N10 | C9 | C11 | 179.2° | 179.8° |
| C4 | N10 | C9 | HC9 | 179.7° | 179.8° |
| C4 | N10 | C11 | C12 | 125.3° | 94.1° |
| C4 | N10 | C11 | O17 | 113.2° | 151.8° |
| C4 | N10 | C11 | HC11 | 8.4° | 28.8° |
| C5 | C6 | N7 | HN71 | 0.3° | 179.9° |
| C5 | C6 | N7 | HN72 | 124.9° | 0.0° |
| C6 | C5 | N8 | C9 | 179.9° | 180.0° |
| N8 | C5 | C6 | N7 | 0.1° | 0.0° |
| C5 | N8 | C9 | N10 | 0.2° | 0.0° |
| C5 | N8 | C9 | HC9 | 179.8° | 180.0° |
| C6 | N7 | HN71 | HN72 | 125.2° | 179.9° |
| N8 | C9 | N10 | HC9 | 180.0° | 180.0° |
| N8 | C9 | N10 | C11 | 179.5° | 180.0° |
| C9 | N10 | C11 | C12 | 55.6° | 85.6° |
| C9 | N10 | C11 | O17 | 65.9° | 28.5° |
| C9 | N10 | C11 | HC11 | 172.5° | 151.5° |
| HC9 | C9 | N10 | C11 | 0.5° | 0.0° |
| N10 | C11 | C12 | O17 | 124.6° | 118.6° |
| N10 | C11 | C12 | HC11 | 113.3° | 122.9° |
| N10 | C11 | O17 | HC11 | 113.9° | 122.9° |
| N10 | C11 | C12 | O13 | 75.9° | 86.2° |
| N10 | C11 | C12 | C14 | 161.2° | 155.7° |
| N10 | C11 | C12 | HC12 | 39.5° | 37.5° |
| N10 | C11 | O17 | C16 | 151.6° | 158.7° |
| C12 | C11 | O17 | HC11 | 118.0° | 118.5° |
| C11 | C12 | O13 | C14 | 115.1° | 112.6° |
| C11 | C12 | O13 | HC12 | 123.2° | 123.7° |
| C11 | C12 | C14 | HC12 | 123.1° | 118.2° |
| C11 | C12 | O13 | HO13 | 180.0° | 179.9° |
| C11 | C12 | C14 | O15 | 84.0° | 97.9° |
| C11 | C12 | C14 | C16 | 34.2° | 21.0° |
| C11 | C12 | C14 | HC14 | 156.5° | 139.6° |
| C12 | C11 | O17 | C16 | 23.5° | 40.1° |
| O17 | C11 | C12 | O13 | 159.6° | 155.2° |
| O17 | C11 | C12 | C14 | 36.6° | 37.1° |
| O17 | C11 | C12 | HC12 | 85.1° | 81.1° |
| C11 | O17 | C16 | C14 | 0.9° | 26.4° |
| C11 | O17 | C16 | C18 | 121.4° | 145.9° |
| C11 | O17 | C16 | HC16 | 118.7° | 93.0° |
| HC11 | C11 | C12 | O13 | 37.5° | 36.7° |
| HC11 | C11 | C12 | C14 | 85.5° | 81.4° |
| HC11 | C11 | C12 | HC12 | 152.9° | 160.3° |
| HC11 | C11 | O17 | C16 | 94.5° | 78.4° |
| O13 | C12 | C14 | HC12 | 115.3° | 123.6° |
| O13 | C12 | C14 | O15 | 37.6° | 20.2° |
| O13 | C12 | C14 | C16 | 155.7° | 139.2° |
| O13 | C12 | C14 | HC14 | 82.0° | 102.3° |
| C14 | C12 | O13 | HO13 | 64.9° | 67.3° |
| C12 | C14 | O15 | C16 | 111.2° | 114.8° |
| C12 | C14 | O15 | HC14 | 125.6° | 122.5° |
| C12 | C14 | C16 | HC14 | 125.0° | 118.5° |
| C12 | C14 | O15 | HO15 | 180.0° | 61.4° |
| C12 | C14 | C16 | O17 | 22.2° | 1.9° |
| C12 | C14 | C16 | C18 | 98.3° | 121.4° |
| C12 | C14 | C16 | HC16 | 141.8° | 117.6° |
| HC12 | C12 | O13 | HO13 | 56.8° | 56.4° |
| HC12 | C12 | C14 | O15 | 152.9° | 143.8° |
| HC12 | C12 | C14 | C16 | 88.9° | 97.2° |
| HC12 | C12 | C14 | HC14 | 33.4° | 21.3° |
| O15 | C14 | C16 | HC14 | 120.0° | 122.7° |
| O15 | C14 | C16 | O17 | 92.9° | 120.6° |
| O15 | C14 | C16 | C18 | 146.7° | 119.8° |
| O15 | C14 | C16 | HC16 | 26.7° | 1.2° |
| C16 | C14 | O15 | HO15 | 68.8° | 176.2° |
| C14 | C16 | O17 | C18 | 120.5° | 119.5° |
| C14 | C16 | O17 | HC16 | 119.6° | 119.4° |
| C14 | C16 | C18 | HC16 | 119.6° | 120.9° |
| C14 | C16 | C18 | O19 | 58.6° | 179.7° |
| C14 | C16 | C18 | H181 | 176.1° | 59.7° |
| C14 | C16 | C18 | H182 | 66.6° | 60.3° |
| HC14 | C14 | O15 | HO15 | 54.4° | 61.1° |
| HC14 | C14 | C16 | O17 | 147.2° | 116.6° |
| HC14 | C14 | C16 | C18 | 26.7° | 2.9° |
| HC14 | C14 | C16 | HC16 | 93.2° | 123.9° |
| O17 | C16 | C18 | HC16 | 119.6° | 121.1° |
| O17 | C16 | C18 | O19 | 62.2° | 61.7° |
| O17 | C16 | C18 | H181 | 63.0° | 58.2° |
| O17 | C16 | C18 | H182 | 172.5° | 178.3° |
| C16 | C18 | O19 | H181 | 125.3° | 120.0° |
| C16 | C18 | O19 | H182 | 125.3° | 120.0° |
| C16 | C18 | H181 | H182 | 117.9° | 120.1° |
| C16 | C18 | O19 | P20 | 175.1° | 180.0° |
| HC16 | C16 | C18 | O19 | 178.2° | 59.4° |
| HC16 | C16 | C18 | H181 | 56.5° | 179.3° |
| HC16 | C16 | C18 | H182 | 52.9° | 60.6° |
| O19 | C18 | H181 | H182 | 117.9° | 120.0° |
| C18 | O19 | P20 | O21 | 164.3° | 60.0° |
| C18 | O19 | P20 | O22 | 71.8° | 60.0° |
| C18 | O19 | P20 | O23 | 45.9° | 180.0° |
| H181 | C18 | O19 | P20 | 59.6° | 60.0° |
| H182 | C18 | O19 | P20 | 49.8° | 60.0° |
| O19 | P20 | O21 | O22 | 123.9° | 120.0° |
| O19 | P20 | O21 | O23 | 111.9° | 120.1° |
| O19 | P20 | O22 | O23 | 111.5° | 120.1° |
| O19 | P20 | O21 | HO21 | 180.0° | 60.0° |
| O19 | P20 | O23 | P24 | 89.1° | 180.0° |
| O21 | P20 | O22 | O23 | 124.6° | 119.9° |
| O21 | P20 | O23 | P24 | 28.9° | 60.0° |
| O22 | P20 | O21 | HO21 | 56.1° | 180.0° |
| O22 | P20 | O23 | P24 | 153.1° | 60.0° |
| O23 | P20 | O21 | HO21 | 68.1° | 60.0° |
| P20 | O23 | P24 | O25 | 55.2° | 60.0° |
| P20 | O23 | P24 | O26 | 66.7° | 60.0° |
| P20 | O23 | P24 | O27 | 178.0° | 180.0° |
| O23 | P24 | O25 | O26 | 119.7° | 120.0° |
| O23 | P24 | O25 | O27 | 115.9° | 120.0° |
| O23 | P24 | O26 | O27 | 111.2° | 120.0° |
| O23 | P24 | O25 | HO25 | 180.0° | 60.0° |
| O23 | P24 | O27 | C28 | 179.6° | 180.0° |
| O25 | P24 | O26 | O27 | 127.3° | 120.0° |
| O25 | P24 | O27 | C28 | 60.1° | 60.0° |
| O26 | P24 | O25 | HO25 | 60.3° | 180.0° |
| O26 | P24 | O27 | C28 | 65.4° | 60.0° |
| O27 | P24 | O25 | HO25 | 64.1° | 60.0° |
| P24 | O27 | C28 | C29 | 178.6° | 180.0° |
| P24 | O27 | C28 | H281 | 56.1° | 60.0° |
| P24 | O27 | C28 | H282 | 53.3° | 60.0° |
| O27 | C28 | C29 | H281 | 125.3° | 120.0° |
| O27 | C28 | C29 | H282 | 125.3° | 119.9° |
| O27 | C28 | H281 | H282 | 119.8° | 119.9° |
| O27 | C28 | C29 | C30 | 57.9° | 60.0° |
| O27 | C28 | C29 | C31 | 59.9° | 60.0° |
| O27 | C28 | C29 | C32 | 178.4° | 180.0° |
| C29 | C28 | H281 | H282 | 119.7° | 120.1° |
| C28 | C29 | C30 | C31 | 119.1° | 120.0° |
| C28 | C29 | C30 | C32 | 117.0° | 120.0° |
| C28 | C29 | C31 | C32 | 119.0° | 120.0° |
| C28 | C29 | C30 | H301 | 180.0° | 53.0° |
| C28 | C29 | C30 | H302 | 54.8° | 67.0° |
| C28 | C29 | C30 | H303 | 54.7° | 173.0° |
| C28 | C29 | C31 | H311 | 180.0° | 63.8° |
| C28 | C29 | C31 | H312 | 54.8° | 176.2° |
| C28 | C29 | C31 | H313 | 54.7° | 56.2° |
| C28 | C29 | C32 | O33 | 58.4° | 65.8° |
| C28 | C29 | C32 | C34 | 178.7° | 54.1° |
| C28 | C29 | C32 | HC32 | 62.2° | 174.1° |
| H281 | C28 | C29 | C30 | 176.8° | 60.0° |
| H281 | C28 | C29 | C31 | 65.4° | 179.9° |
| H281 | C28 | C29 | C32 | 56.3° | 60.1° |
| H282 | C28 | C29 | C30 | 67.3° | 180.0° |
| H282 | C28 | C29 | C31 | 174.8° | 60.0° |
| H282 | C28 | C29 | C32 | 53.1° | 60.0° |
| C30 | C29 | C31 | C32 | 124.4° | 120.0° |
| C29 | C30 | H301 | H302 | 125.3° | 120.0° |
| C29 | C30 | H301 | H303 | 125.3° | 120.0° |
| C29 | C30 | H302 | H303 | 119.3° | 120.0° |
| C30 | C29 | C31 | H311 | 63.4° | 176.2° |
| C30 | C29 | C31 | H312 | 61.8° | 56.2° |
| C30 | C29 | C31 | H313 | 171.3° | 63.8° |
| C30 | C29 | C32 | O33 | 58.2° | 174.1° |
| C30 | C29 | C32 | C34 | 62.1° | 65.9° |
| C30 | C29 | C32 | HC32 | 178.8° | 54.1° |
| C31 | C29 | C30 | H301 | 60.9° | 173.0° |
| C31 | C29 | C30 | H302 | 173.9° | 53.0° |
| C31 | C29 | C30 | H303 | 64.4° | 67.0° |
| C29 | C31 | H311 | H312 | 125.2° | 120.1° |
| C29 | C31 | H311 | H313 | 125.3° | 120.0° |
| C29 | C31 | H312 | H313 | 117.7° | 120.1° |
| C31 | C29 | C32 | O33 | 179.5° | 54.1° |
| C31 | C29 | C32 | C34 | 60.1° | 174.1° |
| C31 | C29 | C32 | HC32 | 58.9° | 65.9° |
| C32 | C29 | C30 | H301 | 63.0° | 67.0° |
| C32 | C29 | C30 | H302 | 62.2° | 173.0° |
| C32 | C29 | C30 | H303 | 171.7° | 53.0° |
| C32 | C29 | C31 | H311 | 61.0° | 56.2° |
| C32 | C29 | C31 | H312 | 173.8° | 63.8° |
| C32 | C29 | C31 | H313 | 64.3° | 176.2° |
| C29 | C32 | O33 | C34 | 123.3° | 120.0° |
| C29 | C32 | O33 | HC32 | 117.5° | 120.0° |
| C29 | C32 | C34 | HC32 | 117.4° | 120.0° |
| C29 | C32 | O33 | HO33 | 180.0° | 59.9° |
| C29 | C32 | C34 | O35 | 91.8° | 109.2° |
| C29 | C32 | C34 | N36 | 88.1° | 70.8° |
| H301 | C30 | H302 | H303 | 119.1° | 120.0° |
| H311 | C31 | H312 | H313 | 117.8° | 119.9° |
| O33 | C32 | C34 | HC32 | 120.7° | 120.0° |
| O33 | C32 | C34 | O35 | 146.4° | 10.8° |
| O33 | C32 | C34 | N36 | 33.8° | 169.2° |
| C34 | C32 | O33 | HO33 | 56.7° | 60.1° |
| C32 | C34 | O35 | N36 | 179.8° | 180.0° |
| C32 | C34 | N36 | C37 | 180.0° | 176.3° |
| C32 | C34 | N36 | HN36 | 0.0° | 3.7° |
| HC32 | C32 | O33 | HO33 | 62.5° | 179.9° |
| HC32 | C32 | C34 | O35 | 25.7° | 130.8° |
| HC32 | C32 | C34 | N36 | 154.5° | 49.1° |
| O35 | C34 | N36 | C37 | 0.2° | 3.7° |
| O35 | C34 | N36 | HN36 | 179.8° | 176.3° |
| C34 | N36 | C37 | HN36 | 180.0° | 179.9° |
| C34 | N36 | C37 | C38 | 99.6° | 180.0° |
| C34 | N36 | C37 | H371 | 135.1° | 60.0° |
| C34 | N36 | C37 | H372 | 25.6° | 60.1° |
| N36 | C37 | C38 | H371 | 125.3° | 120.0° |
| N36 | C37 | C38 | H372 | 125.3° | 119.9° |
| N36 | C37 | H371 | H372 | 118.2° | 120.0° |
| N36 | C37 | C38 | C39 | 76.4° | 179.9° |
| N36 | C37 | C38 | H381 | 48.9° | 60.0° |
| N36 | C37 | C38 | H382 | 158.3° | 60.1° |
| HN36 | N36 | C37 | C38 | 80.4° | 0.1° |
| HN36 | N36 | C37 | H371 | 44.9° | 120.0° |
| HN36 | N36 | C37 | H372 | 154.4° | 120.0° |
| C38 | C37 | H371 | H372 | 118.2° | 120.0° |
| C37 | C38 | C39 | H381 | 125.3° | 120.0° |
| C37 | C38 | C39 | H382 | 125.3° | 120.0° |
| C37 | C38 | H381 | H382 | 117.6° | 120.0° |
| C37 | C38 | C39 | O40 | 77.6° | 0.0° |
| C37 | C38 | C39 | N41 | 102.1° | 180.0° |
| H371 | C37 | C38 | C39 | 158.3° | 60.0° |
| H371 | C37 | C38 | H381 | 76.4° | 180.0° |
| H371 | C37 | C38 | H382 | 33.0° | 60.0° |
| H372 | C37 | C38 | C39 | 48.8° | 60.0° |
| H372 | C37 | C38 | H381 | 174.2° | 59.9° |
| H372 | C37 | C38 | H382 | 76.4° | 180.0° |
| C39 | C38 | H381 | H382 | 117.6° | 120.0° |
| C38 | C39 | O40 | N41 | 179.7° | 180.0° |
| C38 | C39 | N41 | C42 | 179.9° | 179.9° |
| C38 | C39 | N41 | HN41 | 0.1° | 0.0° |
| H381 | C38 | C39 | O40 | 157.1° | 120.0° |
| H381 | C38 | C39 | N41 | 23.2° | 60.0° |
| H382 | C38 | C39 | O40 | 47.7° | 120.0° |
| H382 | C38 | C39 | N41 | 132.6° | 60.0° |
| O40 | C39 | N41 | C42 | 0.2° | 0.0° |
| O40 | C39 | N41 | HN41 | 179.8° | 180.0° |
| C39 | N41 | C42 | HN41 | 180.0° | 179.9° |
| C39 | N41 | C42 | C43 | 87.8° | 180.0° |
| C39 | N41 | C42 | H421 | 146.9° | 60.0° |
| C39 | N41 | C42 | H422 | 37.5° | 60.0° |
| N41 | C42 | C43 | H421 | 125.3° | 120.0° |
| N41 | C42 | C43 | H422 | 125.3° | 120.0° |
| N41 | C42 | H421 | H422 | 118.7° | 119.9° |
| N41 | C42 | C43 | S44 | 180.0° | 180.0° |
| N41 | C42 | C43 | H431 | 54.7° | 59.9° |
| N41 | C42 | C43 | H432 | 54.7° | 60.0° |
| HN41 | N41 | C42 | C43 | 92.2° | 0.1° |
| HN41 | N41 | C42 | H421 | 33.1° | 120.0° |
| HN41 | N41 | C42 | H422 | 142.5° | 120.0° |
| C43 | C42 | H421 | H422 | 118.8° | 120.0° |
| C42 | C43 | S44 | H431 | 125.2° | 120.1° |
| C42 | C43 | S44 | H432 | 125.3° | 120.0° |
| C42 | C43 | H431 | H432 | 119.6° | 120.0° |
| C42 | C43 | S44 | HS44 | 180.0° | 180.0° |
| H421 | C42 | C43 | S44 | 54.7° | 60.0° |
| H421 | C42 | C43 | H431 | 180.0° | 180.0° |
| H421 | C42 | C43 | H432 | 70.5° | 60.0° |
| H422 | C42 | C43 | S44 | 54.7° | 60.0° |
| H422 | C42 | C43 | H431 | 70.5° | 60.0° |
| H422 | C42 | C43 | H432 | 180.0° | 180.0° |
| S44 | C43 | H431 | H432 | 119.6° | 119.9° |
| H431 | C43 | S44 | HS44 | 54.8° | 59.9° |
| H432 | C43 | S44 | HS44 | 54.7° | 60.0° |
