9S2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| N03 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.41Å | 1.38Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.36Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.33Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.32Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.49Å | |
| O12 | C11 | sing | 1.44Å | 1.45Å | |
| C13 | O12 | sing | 1.44Å | 1.46Å | |
| O15 | C14 | sing | 1.43Å | 1.46Å | |
| P16 | O15 | sing | 1.61Å | 1.69Å | |
| O17 | P16 | doub | 1.48Å | 1.53Å | |
| O18 | P16 | sing | 1.61Å | 1.52Å | |
| O19 | P16 | sing | 1.61Å | 1.66Å | |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.55Å | 1.52Å | |
| O23 | C22 | sing | 1.43Å | 1.45Å | |
| P24 | O23 | sing | 1.61Å | 1.63Å | |
| O25 | P24 | doub | 1.48Å | 1.50Å | |
| O26 | P24 | sing | 1.61Å | 1.50Å | |
| O27 | P24 | sing | 1.61Å | 1.67Å | |
| C28 | O27 | sing | 1.43Å | 1.45Å | |
| C29 | C28 | sing | 1.55Å | 1.52Å | |
| O30 | C29 | sing | 1.43Å | 1.45Å | |
| C31 | C29 | sing | 1.55Å | 1.52Å | |
| C33 | N32 | sing | 1.36Å | 1.32Å | Aromatic |
| N34 | C33 | doub | 1.30Å | 1.34Å | Aromatic |
| C35 | N34 | sing | 1.35Å | 1.35Å | Aromatic |
| C36 | C35 | doub | 1.41Å | 1.42Å | Aromatic |
| N37 | C36 | sing | 1.38Å | 1.46Å | |
| N38 | C36 | sing | 1.33Å | 1.34Å | Aromatic |
| C39 | N38 | doub | 1.32Å | 1.33Å | Aromatic |
| N40 | C39 | sing | 1.32Å | 1.34Å | Aromatic |
| C41 | N40 | doub | 1.33Å | 1.36Å | Aromatic |
| N32 | C31 | sing | 1.47Å | 1.48Å | |
| O42 | C31 | sing | 1.44Å | 1.45Å | |
| C43 | O42 | sing | 1.44Å | 1.45Å | |
| C44 | C43 | sing | 1.53Å | 1.52Å | |
| O45 | C44 | sing | 1.43Å | 1.40Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| O46 | C21 | sing | 1.44Å | 1.45Å | |
| C47 | O46 | sing | 1.44Å | 1.45Å | |
| C49 | N48 | sing | 1.36Å | 1.33Å | Aromatic |
| N50 | C49 | doub | 1.30Å | 1.33Å | Aromatic |
| C51 | N50 | sing | 1.35Å | 1.35Å | Aromatic |
| C52 | C51 | doub | 1.40Å | 1.41Å | Aromatic |
| N53 | C52 | sing | 1.38Å | 1.45Å | |
| N54 | C52 | sing | 1.33Å | 1.32Å | Aromatic |
| C55 | N54 | doub | 1.32Å | 1.35Å | Aromatic |
| N56 | C55 | sing | 1.32Å | 1.33Å | Aromatic |
| C57 | N56 | doub | 1.33Å | 1.33Å | Aromatic |
| N48 | C47 | sing | 1.47Å | 1.34Å | |
| C58 | C47 | sing | 1.54Å | 1.55Å | |
| O59 | C58 | sing | 1.43Å | 1.48Å | |
| P60 | O59 | sing | 1.61Å | 1.62Å | |
| O61 | P60 | doub | 1.48Å | 1.50Å | |
| O62 | P60 | sing | 1.61Å | 1.51Å | |
| O63 | P60 | sing | 1.61Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C64 | C13 | sing | 1.54Å | 1.54Å | |
| O65 | C64 | sing | 1.43Å | 1.44Å | |
| C66 | C64 | sing | 1.55Å | 1.51Å | |
| O67 | C66 | sing | 1.43Å | 1.44Å | |
| C02 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | C66 | sing | 1.55Å | 1.53Å | |
| C20 | C58 | sing | 1.54Å | 1.52Å | |
| C28 | C43 | sing | 1.54Å | 1.53Å | |
| N32 | C41 | sing | 1.37Å | 1.37Å | Aromatic |
| C35 | C41 | sing | 1.40Å | 1.39Å | Aromatic |
| N48 | C57 | sing | 1.37Å | 1.34Å | Aromatic |
| C51 | C57 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C55 | H551 | sing | 1.08Å | 1.08Å | |
| C58 | H581 | sing | 1.09Å | 1.10Å | |
| C64 | H641 | sing | 1.09Å | 1.10Å | |
| C66 | H661 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N37 | H371 | sing | 0.97Å | 1.00Å | |
| N37 | H372 | sing | 0.97Å | 1.00Å | |
| N53 | H531 | sing | 0.97Å | 1.00Å | |
| N53 | H532 | sing | 0.97Å | 1.00Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| O26 | H2 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å | |
| O45 | H451 | sing | 0.97Å | 0.95Å | |
| O62 | H3 | sing | 0.97Å | 0.95Å | |
| O63 | H4 | sing | 0.97Å | 0.95Å | |
| O65 | H651 | sing | 0.97Å | 0.95Å | |
| O67 | H671 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 121.5° | 120.8° |
| N01 | C02 | C07 | 120.8° | 120.8° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N03 | C04 | 122.8° | 121.2° |
| N03 | C02 | C07 | 117.7° | 118.4° |
| N03 | C04 | N05 | 120.8° | 122.4° |
| N03 | C04 | H041 | 119.6° | 118.7° |
| C04 | N05 | C06 | 120.2° | 120.7° |
| N05 | C04 | H041 | 119.6° | 118.8° |
| N05 | C06 | C07 | 120.2° | 119.1° |
| N05 | C06 | N10 | 133.4° | 134.9° |
| C06 | C07 | N08 | 107.0° | 107.2° |
| C06 | C07 | C02 | 118.4° | 118.2° |
| C07 | C06 | N10 | 106.4° | 106.0° |
| C07 | N08 | C09 | 108.6° | 109.4° |
| N08 | C07 | C02 | 134.6° | 134.6° |
| N08 | C09 | N10 | 108.8° | 110.0° |
| N08 | C09 | H091 | 125.6° | 125.0° |
| C09 | N10 | C11 | 125.8° | 126.3° |
| C09 | N10 | C06 | 109.1° | 107.4° |
| N10 | C09 | H091 | 125.6° | 125.0° |
| N10 | C11 | O12 | 111.4° | 110.6° |
| C11 | N10 | C06 | 125.0° | 126.3° |
| N10 | C11 | C66 | 105.6° | 110.6° |
| N10 | C11 | H111 | 111.2° | 110.5° |
| C11 | O12 | C13 | 108.8° | 107.0° |
| O12 | C11 | C66 | 105.7° | 103.5° |
| O12 | C11 | H111 | 111.9° | 110.7° |
| O12 | C13 | C14 | 110.3° | 109.9° |
| O12 | C13 | C64 | 105.0° | 107.3° |
| O12 | C13 | H131 | 110.4° | 109.9° |
| C14 | O15 | P16 | 120.2° | 123.1° |
| O15 | C14 | C13 | 112.9° | 109.5° |
| O15 | C14 | H142 | 108.6° | 109.5° |
| O15 | C14 | H141 | 108.6° | 109.4° |
| O15 | P16 | O17 | 106.1° | 109.4° |
| O15 | P16 | O18 | 111.0° | 109.4° |
| O15 | P16 | O19 | 113.7° | 109.5° |
| O17 | P16 | O18 | 110.0° | 109.5° |
| O17 | P16 | O19 | 108.5° | 109.5° |
| O18 | P16 | O19 | 107.5° | 109.5° |
| P16 | O18 | H1 | 109.5° | 114.0° |
| P16 | O19 | C20 | 123.2° | 123.0° |
| O19 | C20 | C21 | 108.1° | 110.5° |
| O19 | C20 | C58 | 104.4° | 110.5° |
| O19 | C20 | H201 | 114.2° | 110.4° |
| C20 | C21 | C22 | 112.5° | 110.3° |
| C20 | C21 | O46 | 107.4° | 104.8° |
| C21 | C20 | C58 | 103.7° | 104.0° |
| C21 | C20 | H201 | 112.7° | 110.6° |
| C20 | C21 | H211 | 109.4° | 110.4° |
| C22 | O23 | P24 | 118.5° | 123.0° |
| O23 | C22 | C21 | 106.0° | 109.5° |
| O23 | C22 | H222 | 110.4° | 109.5° |
| O23 | C22 | H221 | 110.3° | 109.5° |
| O23 | P24 | O25 | 106.8° | 109.5° |
| O23 | P24 | O26 | 108.0° | 109.5° |
| O23 | P24 | O27 | 108.4° | 109.5° |
| O25 | P24 | O26 | 111.6° | 109.5° |
| O25 | P24 | O27 | 111.8° | 109.5° |
| O26 | P24 | O27 | 110.1° | 109.5° |
| P24 | O26 | H2 | 109.5° | 114.0° |
| P24 | O27 | C28 | 115.0° | 123.0° |
| O27 | C28 | C29 | 112.9° | 110.5° |
| O27 | C28 | C43 | 107.2° | 110.5° |
| O27 | C28 | H281 | 111.2° | 110.4° |
| C28 | C29 | O30 | 109.6° | 110.9° |
| C28 | C29 | C31 | 101.8° | 102.1° |
| C29 | C28 | C43 | 104.8° | 104.2° |
| C29 | C28 | H281 | 110.3° | 110.6° |
| C28 | C29 | H291 | 110.7° | 110.9° |
| O30 | C29 | C31 | 112.3° | 110.9° |
| O30 | C29 | H291 | 111.5° | 110.8° |
| C29 | O30 | H301 | 109.5° | 113.9° |
| C29 | C31 | N32 | 113.6° | 110.6° |
| C29 | C31 | O42 | 105.0° | 103.5° |
| C31 | C29 | H291 | 110.5° | 110.9° |
| C29 | C31 | H311 | 108.9° | 110.6° |
| N32 | C33 | N34 | 109.4° | 109.9° |
| C33 | N32 | C31 | 124.1° | 126.3° |
| C33 | N32 | C41 | 108.4° | 107.5° |
| N32 | C33 | H331 | 125.3° | 125.0° |
| C33 | N34 | C35 | 108.6° | 109.5° |
| N34 | C33 | H331 | 125.3° | 125.0° |
| N34 | C35 | C36 | 133.7° | 134.7° |
| N34 | C35 | C41 | 107.0° | 107.1° |
| C35 | C36 | N37 | 120.6° | 120.8° |
| C35 | C36 | N38 | 119.3° | 118.5° |
| C36 | C35 | C41 | 119.2° | 118.2° |
| N37 | C36 | N38 | 120.1° | 120.8° |
| C36 | N37 | H371 | 109.5° | 120.0° |
| C36 | N37 | H372 | 109.5° | 120.0° |
| C36 | N38 | C39 | 120.1° | 121.2° |
| N38 | C39 | N40 | 122.1° | 122.5° |
| N38 | C39 | H391 | 119.0° | 118.7° |
| C39 | N40 | C41 | 121.5° | 120.6° |
| N40 | C39 | H391 | 119.0° | 118.8° |
| N40 | C41 | N32 | 135.6° | 134.9° |
| N40 | C41 | C35 | 117.8° | 119.1° |
| N32 | C31 | O42 | 110.0° | 110.7° |
| C31 | N32 | C41 | 127.5° | 126.3° |
| N32 | C31 | H311 | 109.4° | 110.6° |
| C31 | O42 | C43 | 108.6° | 107.0° |
| O42 | C31 | H311 | 109.8° | 110.6° |
| O42 | C43 | C44 | 111.5° | 109.9° |
| O42 | C43 | C28 | 106.4° | 107.3° |
| O42 | C43 | H431 | 110.9° | 109.9° |
| C43 | C44 | O45 | 108.1° | 109.5° |
| C44 | C43 | C28 | 108.1° | 109.9° |
| C44 | C43 | H431 | 109.9° | 110.0° |
| C43 | C44 | H441 | 109.8° | 109.5° |
| C43 | C44 | H442 | 109.8° | 109.5° |
| O45 | C44 | H441 | 109.8° | 109.5° |
| O45 | C44 | H442 | 109.8° | 109.4° |
| C44 | O45 | H451 | 109.5° | 114.0° |
| C22 | C21 | O46 | 107.6° | 110.5° |
| C22 | C21 | H211 | 109.4° | 110.3° |
| C21 | C22 | H222 | 110.3° | 109.5° |
| C21 | C22 | H221 | 110.4° | 109.5° |
| C21 | O46 | C47 | 107.9° | 105.2° |
| O46 | C21 | H211 | 110.4° | 110.4° |
| O46 | C47 | N48 | 111.3° | 110.3° |
| O46 | C47 | C58 | 105.2° | 104.8° |
| O46 | C47 | H471 | 109.4° | 110.4° |
| N48 | C49 | N50 | 108.8° | 110.0° |
| C49 | N48 | C47 | 127.6° | 126.3° |
| C49 | N48 | C57 | 108.7° | 107.4° |
| N48 | C49 | H491 | 125.6° | 125.0° |
| C49 | N50 | C51 | 108.8° | 109.4° |
| N50 | C49 | H491 | 125.6° | 125.0° |
| N50 | C51 | C52 | 136.6° | 134.7° |
| N50 | C51 | C57 | 106.5° | 107.1° |
| C51 | C52 | N53 | 119.8° | 120.8° |
| C51 | C52 | N54 | 119.7° | 118.5° |
| C52 | C51 | C57 | 116.9° | 118.2° |
| N53 | C52 | N54 | 120.5° | 120.8° |
| C52 | N53 | H531 | 109.5° | 120.0° |
| C52 | N53 | H532 | 109.5° | 120.0° |
| C52 | N54 | C55 | 121.6° | 121.2° |
| N54 | C55 | N56 | 120.0° | 122.4° |
| N54 | C55 | H551 | 120.0° | 118.7° |
| C55 | N56 | C57 | 121.3° | 120.6° |
| N56 | C55 | H551 | 120.0° | 118.8° |
| N56 | C57 | N48 | 132.3° | 134.9° |
| N56 | C57 | C51 | 120.5° | 119.1° |
| N48 | C47 | C58 | 111.6° | 110.4° |
| C47 | N48 | C57 | 123.7° | 126.3° |
| N48 | C47 | H471 | 111.0° | 110.4° |
| C47 | C58 | O59 | 109.2° | 110.5° |
| C47 | C58 | C20 | 100.5° | 104.1° |
| C58 | C47 | H471 | 108.2° | 110.4° |
| C47 | C58 | H581 | 112.0° | 110.5° |
| C58 | O59 | P60 | 116.6° | 123.0° |
| O59 | C58 | C20 | 108.8° | 110.5° |
| O59 | C58 | H581 | 113.1° | 110.6° |
| O59 | P60 | O61 | 109.3° | 109.5° |
| O59 | P60 | O62 | 108.5° | 109.5° |
| O59 | P60 | O63 | 108.9° | 109.5° |
| O61 | P60 | O62 | 110.1° | 109.5° |
| O61 | P60 | O63 | 112.2° | 109.5° |
| O62 | P60 | O63 | 107.7° | 109.5° |
| P60 | O62 | H3 | 109.5° | 114.0° |
| P60 | O63 | H4 | 109.5° | 114.0° |
| C14 | C13 | C64 | 112.5° | 110.0° |
| C14 | C13 | H131 | 109.2° | 109.9° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.5° |
| C13 | C64 | O65 | 110.8° | 110.5° |
| C13 | C64 | C66 | 102.2° | 104.2° |
| C64 | C13 | H131 | 109.3° | 109.9° |
| C13 | C64 | H641 | 111.2° | 110.5° |
| O65 | C64 | C66 | 107.8° | 110.6° |
| O65 | C64 | H641 | 112.7° | 110.4° |
| C64 | O65 | H651 | 109.5° | 114.0° |
| C64 | C66 | O67 | 110.3° | 110.9° |
| C64 | C66 | C11 | 100.3° | 102.1° |
| C66 | C64 | H641 | 111.5° | 110.5° |
| C64 | C66 | H661 | 111.5° | 110.8° |
| O67 | C66 | C11 | 110.0° | 110.9° |
| O67 | C66 | H661 | 112.7° | 110.8° |
| C66 | O67 | H671 | 109.5° | 114.0° |
| C66 | C11 | H111 | 110.7° | 110.7° |
| C11 | C66 | H661 | 111.3° | 110.9° |
| C58 | C20 | H201 | 112.8° | 110.6° |
| C20 | C58 | H581 | 112.4° | 110.5° |
| C43 | C28 | H281 | 110.1° | 110.5° |
| C28 | C43 | H431 | 109.8° | 109.8° |
| N32 | C41 | C35 | 106.6° | 106.0° |
| N48 | C57 | C51 | 107.2° | 106.0° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.4° |
| H011 | N01 | H012 | 109.4° | 120.0° |
| H371 | N37 | H372 | 109.5° | 120.0° |
| H531 | N53 | H532 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C07 | 179.8° | 179.8° |
| N01 | C02 | N03 | C04 | 180.0° | 180.0° |
| N01 | C02 | C07 | C06 | 179.8° | 180.0° |
| N01 | C02 | C07 | N08 | 0.0° | 0.0° |
| C02 | N01 | H011 | H012 | 120.0° | 180.0° |
| C02 | N03 | C04 | N05 | 0.2° | 0.0° |
| N03 | C02 | C07 | C06 | 0.0° | 0.2° |
| N03 | C02 | C07 | N08 | 179.9° | 179.7° |
| C02 | N03 | C04 | H041 | 179.8° | 180.0° |
| N03 | C02 | N01 | H011 | 0.0° | 179.8° |
| N03 | C02 | N01 | H012 | 120.0° | 0.3° |
| N03 | C04 | N05 | H041 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.1° | 0.2° |
| C04 | N03 | C02 | C07 | 0.2° | 0.2° |
| C04 | N05 | C06 | C07 | 0.1° | 0.2° |
| C04 | N05 | C06 | N10 | 179.5° | 180.0° |
| N05 | C06 | C07 | N10 | 179.6° | 179.8° |
| N05 | C06 | C07 | N08 | 180.0° | 180.0° |
| N05 | C06 | N10 | C09 | 179.8° | 179.9° |
| N05 | C06 | N10 | C11 | 1.4° | 0.0° |
| N05 | C06 | C07 | C02 | 0.1° | 0.0° |
| C06 | N05 | C04 | H041 | 180.0° | 179.7° |
| C06 | C07 | N08 | C02 | 179.9° | 179.9° |
| C06 | C07 | N08 | C09 | 0.0° | 0.0° |
| C07 | C06 | N10 | C09 | 0.8° | 0.3° |
| C07 | C06 | N10 | C11 | 179.1° | 179.8° |
| C07 | N08 | C09 | N10 | 0.5° | 0.1° |
| N08 | C07 | C06 | N10 | 0.4° | 0.2° |
| C07 | N08 | C09 | H091 | 179.5° | 180.0° |
| N08 | C09 | N10 | H091 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 179.1° | 179.8° |
| C09 | N08 | C07 | C02 | 179.9° | 180.0° |
| N08 | C09 | N10 | C06 | 0.8° | 0.3° |
| C09 | N10 | C11 | C06 | 178.1° | 179.9° |
| C09 | N10 | C11 | O12 | 142.9° | 19.2° |
| C09 | N10 | C11 | C66 | 102.8° | 94.9° |
| C09 | N10 | C11 | H111 | 17.3° | 142.1° |
| N10 | C11 | O12 | C66 | 114.2° | 118.5° |
| N10 | C11 | O12 | H111 | 125.2° | 122.9° |
| N10 | C11 | O12 | C13 | 132.1° | 158.6° |
| N10 | C11 | C66 | C64 | 155.3° | 155.5° |
| N10 | C11 | C66 | O67 | 88.5° | 86.3° |
| N10 | C11 | C66 | H111 | 120.5° | 122.9° |
| C11 | N10 | C09 | H091 | 0.9° | 0.1° |
| N10 | C11 | C66 | H661 | 37.2° | 37.4° |
| C11 | O12 | C13 | C14 | 112.9° | 146.0° |
| C11 | O12 | C13 | C64 | 8.6° | 26.5° |
| O12 | C11 | C66 | C64 | 37.1° | 37.0° |
| O12 | C11 | C66 | O67 | 153.4° | 155.2° |
| O12 | C11 | N10 | C06 | 39.0° | 160.9° |
| O12 | C11 | C66 | H111 | 121.3° | 118.6° |
| C11 | O12 | C13 | H131 | 126.3° | 92.9° |
| O12 | C11 | C66 | H661 | 80.9° | 81.2° |
| O12 | C13 | C14 | O15 | 146.8° | 66.5° |
| O12 | C13 | C14 | C64 | 117.0° | 117.9° |
| O12 | C13 | C14 | H131 | 121.5° | 121.0° |
| O12 | C13 | C64 | H131 | 118.5° | 119.4° |
| O12 | C13 | C64 | O65 | 82.8° | 120.8° |
| O12 | C13 | C64 | C66 | 31.9° | 2.0° |
| C13 | O12 | C11 | C66 | 17.9° | 40.0° |
| C13 | O12 | C11 | H111 | 102.7° | 78.6° |
| O12 | C13 | C14 | H142 | 26.2° | 173.5° |
| O12 | C13 | C14 | H141 | 92.7° | 53.5° |
| O12 | C13 | C64 | H641 | 151.0° | 116.7° |
| C14 | O15 | P16 | O17 | 84.2° | 55.0° |
| C14 | O15 | P16 | O18 | 156.3° | 65.0° |
| C14 | O15 | P16 | O19 | 35.0° | 175.0° |
| O15 | C14 | C13 | H142 | 120.6° | 120.0° |
| O15 | C14 | C13 | H141 | 120.5° | 120.0° |
| O15 | C14 | C13 | C64 | 96.3° | 175.6° |
| O15 | C14 | C13 | H131 | 25.3° | 54.6° |
| O15 | C14 | H142 | H141 | 118.4° | 119.9° |
| O15 | P16 | O17 | O18 | 120.2° | 119.9° |
| O15 | P16 | O17 | O19 | 122.5° | 120.0° |
| O15 | P16 | O18 | O19 | 124.8° | 120.0° |
| O15 | P16 | O19 | C20 | 73.3° | 175.0° |
| P16 | O15 | C14 | C13 | 53.0° | 180.0° |
| P16 | O15 | C14 | H142 | 173.5° | 60.0° |
| P16 | O15 | C14 | H141 | 67.5° | 60.0° |
| O15 | P16 | O18 | H1 | 117.2° | 60.1° |
| O17 | P16 | O18 | O19 | 118.0° | 120.0° |
| O17 | P16 | O19 | C20 | 168.9° | 55.0° |
| O17 | P16 | O18 | H1 | 0.0° | 180.0° |
| O18 | P16 | O19 | C20 | 49.9° | 65.0° |
| P16 | O19 | C20 | C21 | 99.1° | 125.4° |
| P16 | O19 | C20 | C58 | 151.0° | 120.0° |
| P16 | O19 | C20 | H201 | 27.3° | 2.6° |
| O19 | P16 | O18 | H1 | 118.0° | 60.0° |
| O19 | C20 | C21 | C58 | 110.4° | 118.6° |
| O19 | C20 | C21 | H201 | 127.3° | 122.6° |
| O19 | C20 | C21 | C22 | 152.6° | 98.4° |
| O19 | C20 | C21 | O46 | 89.2° | 142.6° |
| O19 | C20 | C58 | C47 | 77.7° | 118.6° |
| O19 | C20 | C58 | O59 | 36.9° | 0.0° |
| O19 | C20 | C58 | H201 | 124.6° | 122.6° |
| O19 | C20 | C21 | H211 | 30.7° | 23.8° |
| O19 | C20 | C58 | H581 | 163.0° | 122.8° |
| C20 | C21 | C22 | O23 | 31.6° | 175.0° |
| C20 | C21 | C22 | O46 | 118.1° | 115.4° |
| C20 | C21 | C22 | H211 | 121.9° | 122.2° |
| C20 | C21 | O46 | H211 | 119.3° | 118.8° |
| C20 | C21 | O46 | C47 | 3.3° | 40.5° |
| C21 | C20 | C58 | C47 | 35.4° | 0.0° |
| C21 | C20 | C58 | O59 | 150.0° | 118.7° |
| C21 | C20 | C58 | H201 | 122.2° | 118.8° |
| C20 | C21 | C22 | H222 | 87.9° | 55.0° |
| C20 | C21 | C22 | H221 | 151.0° | 65.0° |
| C21 | C20 | C58 | H581 | 83.9° | 118.6° |
| C22 | O23 | P24 | O25 | 155.0° | 55.0° |
| C22 | O23 | P24 | O26 | 84.8° | 65.0° |
| C22 | O23 | P24 | O27 | 34.4° | 175.0° |
| O23 | C22 | C21 | H222 | 119.4° | 120.0° |
| O23 | C22 | C21 | H221 | 119.5° | 120.0° |
| O23 | C22 | C21 | O46 | 86.5° | 69.6° |
| O23 | C22 | C21 | H211 | 153.5° | 52.8° |
| O23 | C22 | H222 | H221 | 121.6° | 120.0° |
| O23 | P24 | O25 | O26 | 117.9° | 120.0° |
| O23 | P24 | O25 | O27 | 118.4° | 120.0° |
| O23 | P24 | O26 | O27 | 118.2° | 120.0° |
| O23 | P24 | O27 | C28 | 116.3° | 175.0° |
| P24 | O23 | C22 | C21 | 153.3° | 180.0° |
| P24 | O23 | C22 | H222 | 87.2° | 60.0° |
| P24 | O23 | C22 | H221 | 33.9° | 60.0° |
| O23 | P24 | O26 | H2 | 117.2° | 60.0° |
| O25 | P24 | O26 | O27 | 124.7° | 120.0° |
| O25 | P24 | O27 | C28 | 1.1° | 55.0° |
| O25 | P24 | O26 | H2 | 0.0° | 180.0° |
| O26 | P24 | O27 | C28 | 125.7° | 65.0° |
| P24 | O27 | C28 | C29 | 164.5° | 123.8° |
| P24 | O27 | C28 | C43 | 80.6° | 121.4° |
| P24 | O27 | C28 | H281 | 39.8° | 1.1° |
| O27 | P24 | O26 | H2 | 124.7° | 60.0° |
| O27 | C28 | C29 | C43 | 116.4° | 118.7° |
| O27 | C28 | C29 | H281 | 125.1° | 122.6° |
| O27 | C28 | C29 | O30 | 34.1° | 20.4° |
| O27 | C28 | C29 | C31 | 85.0° | 97.8° |
| O27 | C28 | C43 | O42 | 104.6° | 120.7° |
| O27 | C28 | C43 | C44 | 135.5° | 119.8° |
| O27 | C28 | C43 | H281 | 121.2° | 122.5° |
| O27 | C28 | C29 | H291 | 157.6° | 144.0° |
| O27 | C28 | C43 | H431 | 15.6° | 1.3° |
| C28 | C29 | O30 | C31 | 112.4° | 112.7° |
| C28 | C29 | O30 | H291 | 122.9° | 123.6° |
| C28 | C29 | C31 | H291 | 117.6° | 118.2° |
| C28 | C29 | C31 | N32 | 156.8° | 155.7° |
| C28 | C29 | C31 | O42 | 36.6° | 37.0° |
| C29 | C28 | C43 | O42 | 15.6° | 2.0° |
| C29 | C28 | C43 | C44 | 104.3° | 121.5° |
| C29 | C28 | C43 | H281 | 118.6° | 118.8° |
| C28 | C29 | C31 | H311 | 81.0° | 81.4° |
| C29 | C28 | C43 | H431 | 135.8° | 117.4° |
| C28 | C29 | O30 | H301 | 180.0° | 180.0° |
| O30 | C29 | C31 | H291 | 125.3° | 123.6° |
| O30 | C29 | C31 | N32 | 86.0° | 86.2° |
| O30 | C29 | C31 | O42 | 153.8° | 155.2° |
| O30 | C29 | C28 | C43 | 150.5° | 139.1° |
| O30 | C29 | C28 | H281 | 91.0° | 102.2° |
| O30 | C29 | C31 | H311 | 36.2° | 36.8° |
| C29 | C31 | N32 | C33 | 142.4° | 95.0° |
| C29 | C31 | N32 | O42 | 117.4° | 114.1° |
| C29 | C31 | N32 | H311 | 121.9° | 122.9° |
| C29 | C31 | O42 | H311 | 116.9° | 118.5° |
| C29 | C31 | O42 | C43 | 28.1° | 40.1° |
| C31 | C29 | C28 | C43 | 31.4° | 20.9° |
| C29 | C31 | N32 | C41 | 38.4° | 85.0° |
| C31 | C29 | C28 | H281 | 149.9° | 139.6° |
| C31 | C29 | O30 | H301 | 67.6° | 67.3° |
| N32 | C33 | N34 | H331 | 180.0° | 179.7° |
| N32 | C33 | N34 | C35 | 0.2° | 0.0° |
| C33 | N32 | C41 | N40 | 179.7° | 179.9° |
| C33 | N32 | C31 | C41 | 179.2° | 179.9° |
| C33 | N32 | C31 | O42 | 100.3° | 19.2° |
| C33 | N32 | C41 | C35 | 0.3° | 0.4° |
| C33 | N32 | C31 | H311 | 20.5° | 142.1° |
| C33 | N34 | C35 | C36 | 179.9° | 180.0° |
| N34 | C33 | N32 | C31 | 179.6° | 179.8° |
| N34 | C33 | N32 | C41 | 0.3° | 0.2° |
| C33 | N34 | C35 | C41 | 0.0° | 0.3° |
| N34 | C35 | C36 | C41 | 179.9° | 179.7° |
| N34 | C35 | C36 | N37 | 0.0° | 0.0° |
| N34 | C35 | C36 | N38 | 180.0° | 180.0° |
| N34 | C35 | C41 | N40 | 179.8° | 180.0° |
| N34 | C35 | C41 | N32 | 0.2° | 0.4° |
| C35 | N34 | C33 | H331 | 179.8° | 179.7° |
| C35 | C36 | N37 | N38 | 180.0° | 179.9° |
| C35 | C36 | N38 | C39 | 0.3° | 0.0° |
| C36 | C35 | C41 | N40 | 0.3° | 0.2° |
| C36 | C35 | C41 | N32 | 179.7° | 179.8° |
| C35 | C36 | N37 | H371 | 180.0° | 0.0° |
| C35 | C36 | N37 | H372 | 60.0° | 180.0° |
| N37 | C36 | N38 | C39 | 179.6° | 180.0° |
| N37 | C36 | C35 | C41 | 180.0° | 179.7° |
| C36 | N37 | H371 | H372 | 120.0° | 180.0° |
| C36 | N38 | C39 | N40 | 0.5° | 0.3° |
| N38 | C36 | C35 | C41 | 0.0° | 0.2° |
| C36 | N38 | C39 | H391 | 179.5° | 180.0° |
| N38 | C36 | N37 | H371 | 0.0° | 179.9° |
| N38 | C36 | N37 | H372 | 120.0° | 0.0° |
| N38 | C39 | N40 | H391 | 180.0° | 179.7° |
| N38 | C39 | N40 | C41 | 0.3° | 0.4° |
| C39 | N40 | C41 | N32 | 179.9° | 179.3° |
| C39 | N40 | C41 | C35 | 0.1° | 0.1° |
| N40 | C41 | N32 | C31 | 0.4° | 0.2° |
| N40 | C41 | N32 | C35 | 180.0° | 179.5° |
| C41 | N40 | C39 | H391 | 179.7° | 179.9° |
| N32 | C31 | O42 | H311 | 120.5° | 123.0° |
| N32 | C31 | O42 | C43 | 150.6° | 158.6° |
| C31 | N32 | C41 | C35 | 179.6° | 179.7° |
| N32 | C31 | C29 | H291 | 39.2° | 37.5° |
| C31 | N32 | C33 | H331 | 0.4° | 0.1° |
| C31 | O42 | C43 | C44 | 125.4° | 145.9° |
| C31 | O42 | C43 | C28 | 7.7° | 26.5° |
| O42 | C31 | N32 | C41 | 79.0° | 160.9° |
| O42 | C31 | C29 | H291 | 81.0° | 81.1° |
| C31 | O42 | C43 | H431 | 111.7° | 92.9° |
| O42 | C43 | C44 | C28 | 116.7° | 117.9° |
| O42 | C43 | C44 | H431 | 123.5° | 121.1° |
| O42 | C43 | C44 | O45 | 126.1° | 67.1° |
| O42 | C43 | C28 | H431 | 120.1° | 119.4° |
| O42 | C43 | C28 | H281 | 134.2° | 116.8° |
| C43 | O42 | C31 | H311 | 88.9° | 78.4° |
| O42 | C43 | C44 | H441 | 6.3° | 172.8° |
| O42 | C43 | C44 | H442 | 114.1° | 52.8° |
| C43 | C44 | O45 | H441 | 119.8° | 120.1° |
| C43 | C44 | O45 | H442 | 119.8° | 120.0° |
| C44 | C43 | C28 | H431 | 120.0° | 121.2° |
| C44 | C43 | C28 | H281 | 14.4° | 2.7° |
| C43 | C44 | H441 | H442 | 120.6° | 120.0° |
| C43 | C44 | O45 | H451 | 54.9° | 180.0° |
| O45 | C44 | C43 | C28 | 9.4° | 175.0° |
| O45 | C44 | C43 | H431 | 110.4° | 54.0° |
| O45 | C44 | H441 | H442 | 120.6° | 120.0° |
| C22 | C21 | O46 | H211 | 119.4° | 122.3° |
| C22 | C21 | O46 | C47 | 124.7° | 159.4° |
| C22 | C21 | C20 | C58 | 97.0° | 142.9° |
| C22 | C21 | C20 | H201 | 25.3° | 24.2° |
| C21 | C22 | H222 | H221 | 121.6° | 120.0° |
| C21 | O46 | C47 | N48 | 147.3° | 159.4° |
| C21 | O46 | C47 | C58 | 26.3° | 40.5° |
| O46 | C21 | C20 | C58 | 21.3° | 24.0° |
| O46 | C21 | C20 | H201 | 143.6° | 94.7° |
| O46 | C21 | C22 | H222 | 154.0° | 170.4° |
| O46 | C21 | C22 | H221 | 32.9° | 50.4° |
| C21 | O46 | C47 | H471 | 89.6° | 78.3° |
| O46 | C47 | N48 | C49 | 56.0° | 23.5° |
| O46 | C47 | N48 | C58 | 117.1° | 115.4° |
| O46 | C47 | N48 | H471 | 122.1° | 122.2° |
| O46 | C47 | C58 | H471 | 116.8° | 118.8° |
| O46 | C47 | C58 | O59 | 152.7° | 142.7° |
| O46 | C47 | C58 | C20 | 38.4° | 24.0° |
| O46 | C47 | N48 | C57 | 122.9° | 156.4° |
| C47 | O46 | C21 | H211 | 116.0° | 78.3° |
| O46 | C47 | C58 | H581 | 81.2° | 94.6° |
| N48 | C49 | N50 | H491 | 180.0° | 179.8° |
| N48 | C49 | N50 | C51 | 1.8° | 0.0° |
| C49 | N48 | C57 | N56 | 179.4° | 179.8° |
| C49 | N48 | C47 | C57 | 178.9° | 180.0° |
| C49 | N48 | C47 | C58 | 61.2° | 91.9° |
| C49 | N48 | C57 | C51 | 0.6° | 0.3° |
| C49 | N48 | C47 | H471 | 178.1° | 145.8° |
| C49 | N50 | C51 | C52 | 179.9° | 179.9° |
| N50 | C49 | N48 | C47 | 179.5° | 179.8° |
| N50 | C49 | N48 | C57 | 1.5° | 0.2° |
| C49 | N50 | C51 | C57 | 1.4° | 0.2° |
| N50 | C51 | C52 | C57 | 178.6° | 179.8° |
| N50 | C51 | C52 | N53 | 1.2° | 0.2° |
| N50 | C51 | C52 | N54 | 178.7° | 180.0° |
| N50 | C51 | C57 | N56 | 179.5° | 180.0° |
| N50 | C51 | C57 | N48 | 0.5° | 0.3° |
| C51 | N50 | C49 | H491 | 178.2° | 179.8° |
| C51 | C52 | N53 | N54 | 179.9° | 179.9° |
| C51 | C52 | N54 | C55 | 0.2° | 0.0° |
| C52 | C51 | C57 | N56 | 0.5° | 0.2° |
| C52 | C51 | C57 | N48 | 179.5° | 179.8° |
| C51 | C52 | N53 | H531 | 179.9° | 0.1° |
| C51 | C52 | N53 | H532 | 60.1° | 180.0° |
| N53 | C52 | N54 | C55 | 180.0° | 179.9° |
| N53 | C52 | C51 | C57 | 179.7° | 179.7° |
| C52 | N53 | H531 | H532 | 120.0° | 179.9° |
| C52 | N54 | C55 | N56 | 0.1° | 0.3° |
| N54 | C52 | C51 | C57 | 0.1° | 0.2° |
| C52 | N54 | C55 | H551 | 179.9° | 180.0° |
| N54 | C52 | N53 | H531 | 0.0° | 180.0° |
| N54 | C52 | N53 | H532 | 120.0° | 0.1° |
| N54 | C55 | N56 | H551 | 180.0° | 179.6° |
| N54 | C55 | N56 | C57 | 0.3° | 0.4° |
| C55 | N56 | C57 | N48 | 179.4° | 179.4° |
| C55 | N56 | C57 | C51 | 0.6° | 0.1° |
| N56 | C57 | N48 | C47 | 0.4° | 0.1° |
| N56 | C57 | N48 | C51 | 180.0° | 179.5° |
| C57 | N56 | C55 | H551 | 179.7° | 180.0° |
| N48 | C47 | C58 | H471 | 122.4° | 122.3° |
| N48 | C47 | C58 | O59 | 86.5° | 98.5° |
| N48 | C47 | C58 | C20 | 159.2° | 142.8° |
| C47 | N48 | C57 | C51 | 179.6° | 179.6° |
| C47 | N48 | C49 | H491 | 0.5° | 0.1° |
| N48 | C47 | C58 | H581 | 39.6° | 24.2° |
| C47 | C58 | O59 | C20 | 108.8° | 114.7° |
| C47 | C58 | O59 | H581 | 125.5° | 122.6° |
| C47 | C58 | O59 | P60 | 116.0° | 125.4° |
| C47 | C58 | C20 | H581 | 119.3° | 118.6° |
| C58 | C47 | N48 | C57 | 120.0° | 88.1° |
| C47 | C58 | C20 | H201 | 157.6° | 118.8° |
| C58 | O59 | P60 | O61 | 30.3° | 55.0° |
| C58 | O59 | P60 | O62 | 89.8° | 65.0° |
| C58 | O59 | P60 | O63 | 153.2° | 175.0° |
| O59 | C58 | C20 | H581 | 126.1° | 122.7° |
| O59 | C58 | C20 | H201 | 87.7° | 122.5° |
| O59 | C58 | C47 | H471 | 35.9° | 23.8° |
| O59 | P60 | O61 | O62 | 119.1° | 120.0° |
| O59 | P60 | O61 | O63 | 120.9° | 120.0° |
| O59 | P60 | O62 | O63 | 117.8° | 120.0° |
| P60 | O59 | C58 | C20 | 135.2° | 120.0° |
| P60 | O59 | C58 | H581 | 9.5° | 2.7° |
| O59 | P60 | O62 | H3 | 119.6° | 60.0° |
| O59 | P60 | O63 | H4 | 121.1° | 180.0° |
| O61 | P60 | O62 | O63 | 122.6° | 120.0° |
| O61 | P60 | O62 | H3 | 0.0° | 180.0° |
| O61 | P60 | O63 | H4 | 0.0° | 60.0° |
| O62 | P60 | O63 | H4 | 121.3° | 60.0° |
| O63 | P60 | O62 | H3 | 122.6° | 60.0° |
| C14 | C13 | C64 | H131 | 121.5° | 121.1° |
| C14 | C13 | C64 | O65 | 157.1° | 119.7° |
| C14 | C13 | C64 | C66 | 88.2° | 121.6° |
| C13 | C14 | H142 | H141 | 118.4° | 120.0° |
| C14 | C13 | C64 | H641 | 30.9° | 2.8° |
| C13 | C64 | O65 | C66 | 111.1° | 114.8° |
| C13 | C64 | O65 | H641 | 125.3° | 122.6° |
| C13 | C64 | C66 | H641 | 118.9° | 118.7° |
| C13 | C64 | C66 | O67 | 157.2° | 139.1° |
| C13 | C64 | C66 | C11 | 41.2° | 20.9° |
| C64 | C13 | C14 | H142 | 143.2° | 55.6° |
| C64 | C13 | C14 | H141 | 24.2° | 64.4° |
| C13 | C64 | C66 | H661 | 76.7° | 97.4° |
| C13 | C64 | O65 | H651 | 180.0° | 180.0° |
| O65 | C64 | C66 | H641 | 124.3° | 122.6° |
| O65 | C64 | C66 | O67 | 40.4° | 20.4° |
| O65 | C64 | C66 | C11 | 75.6° | 97.9° |
| O65 | C64 | C13 | H131 | 35.6° | 1.4° |
| O65 | C64 | C66 | H661 | 166.5° | 143.9° |
| C64 | C66 | O67 | C11 | 109.7° | 112.7° |
| C64 | C66 | O67 | H661 | 125.4° | 123.6° |
| C64 | C66 | C11 | H661 | 118.1° | 118.1° |
| C66 | C64 | C13 | H131 | 150.3° | 117.4° |
| C64 | C66 | C11 | H111 | 84.2° | 81.6° |
| C66 | C64 | O65 | H651 | 68.9° | 65.2° |
| C64 | C66 | O67 | H671 | 180.0° | 67.3° |
| O67 | C66 | C11 | H661 | 125.7° | 123.6° |
| O67 | C66 | C11 | H111 | 32.0° | 36.6° |
| O67 | C66 | C64 | H641 | 83.9° | 102.2° |
| C02 | C07 | C06 | N10 | 179.7° | 179.9° |
| C07 | C02 | N01 | H011 | 179.8° | 0.0° |
| C07 | C02 | N01 | H012 | 59.8° | 180.0° |
| C06 | N10 | C11 | C66 | 75.2° | 85.0° |
| C06 | N10 | C09 | H091 | 179.2° | 179.9° |
| C06 | N10 | C11 | H111 | 164.6° | 37.9° |
| C11 | C66 | C64 | H641 | 160.2° | 139.6° |
| C11 | C66 | O67 | H671 | 70.3° | 180.0° |
| C58 | C20 | C21 | H211 | 141.1° | 94.8° |
| C20 | C58 | C47 | H471 | 78.4° | 94.9° |
| C43 | C28 | C29 | H291 | 86.1° | 97.3° |
| C28 | C43 | C44 | H441 | 110.3° | 55.0° |
| C28 | C43 | C44 | H442 | 129.2° | 65.0° |
| C41 | N32 | C31 | H311 | 160.3° | 37.9° |
| C41 | N32 | C33 | H331 | 179.7° | 180.0° |
| C57 | N48 | C47 | H471 | 0.8° | 34.2° |
| C57 | N48 | C49 | H491 | 178.5° | 180.0° |
| H131 | C13 | C14 | H142 | 95.3° | 65.4° |
| H131 | C13 | C14 | H141 | 145.8° | 174.5° |
| H131 | C13 | C64 | H641 | 90.5° | 123.9° |
| H201 | C20 | C21 | H211 | 96.5° | 146.4° |
| H201 | C20 | C58 | H581 | 38.3° | 0.2° |
| H211 | C21 | C22 | H222 | 34.0° | 67.2° |
| H211 | C21 | C22 | H221 | 87.1° | 172.8° |
| H281 | C28 | C29 | H291 | 32.4° | 21.4° |
| H281 | C28 | C43 | H431 | 105.6° | 123.8° |
| H111 | C11 | C66 | H661 | 157.7° | 160.2° |
| H291 | C29 | C31 | H311 | 161.4° | 160.4° |
| H291 | C29 | O30 | H301 | 57.1° | 56.4° |
| H431 | C43 | C44 | H441 | 129.8° | 66.1° |
| H431 | C43 | C44 | H442 | 9.4° | 173.9° |
| H441 | C44 | O45 | H451 | 174.7° | 59.9° |
| H442 | C44 | O45 | H451 | 64.9° | 60.1° |
| H471 | C47 | C58 | H581 | 162.0° | 146.5° |
| H641 | C64 | C66 | H661 | 42.2° | 21.4° |
| H641 | C64 | O65 | H651 | 54.7° | 57.4° |
| H661 | C66 | O67 | H671 | 54.6° | 56.3° |
