A1AUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P02 | O01 | sing | 1.61Å | 1.52Å | |
| C04 | O03 | sing | 1.43Å | 1.42Å | |
| C05 | C04 | sing | 1.53Å | 1.49Å | |
| O06 | C05 | sing | 1.44Å | 1.66Å | |
| C07 | O06 | sing | 1.44Å | 1.29Å | |
| N10 | C09 | doub | 1.30Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | N08 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | C13 | sing | 1.38Å | 1.47Å | |
| N15 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N08 | C07 | sing | 1.46Å | 1.47Å | |
| C18 | C07 | sing | 1.54Å | 1.62Å | |
| O19 | C18 | sing | 1.43Å | 1.33Å | |
| C20 | C18 | sing | 1.55Å | 1.53Å | |
| O21 | C20 | sing | 1.43Å | 1.50Å | |
| P22 | O21 | sing | 1.61Å | 1.67Å | |
| O23 | P22 | sing | 1.61Å | 1.51Å | |
| O24 | P22 | sing | 1.61Å | 1.52Å | |
| O25 | P22 | doub | 1.48Å | 1.51Å | |
| O03 | P02 | sing | 1.61Å | 1.66Å | |
| O26 | P02 | doub | 1.48Å | 1.51Å | |
| O27 | P02 | sing | 1.61Å | 1.66Å | |
| P28 | O27 | sing | 1.61Å | 1.65Å | |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| C31 | C30 | sing | 1.53Å | 1.57Å | |
| C32 | C31 | sing | 1.53Å | 1.56Å | |
| C33 | C31 | sing | 1.53Å | 1.55Å | |
| C34 | C31 | sing | 1.53Å | 1.52Å | |
| O35 | C34 | sing | 1.43Å | 1.41Å | |
| C36 | C34 | sing | 1.51Å | 1.56Å | |
| C38 | N37 | sing | 1.47Å | 1.47Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C40 | C39 | sing | 1.51Å | 1.54Å | |
| C42 | N41 | sing | 1.47Å | 1.48Å | |
| C43 | C42 | sing | 1.53Å | 1.55Å | |
| N44 | C43 | sing | 1.47Å | 1.44Å | |
| C45 | N44 | sing | 1.35Å | 1.46Å | |
| S47 | C46 | sing | 1.81Å | 1.82Å | |
| C48 | S47 | sing | 1.81Å | 1.82Å | |
| C49 | C48 | sing | 1.51Å | 1.49Å | |
| N50 | C49 | doub | 1.30Å | 1.34Å | Aromatic |
| O51 | N50 | sing | 1.21Å | 1.33Å | Aromatic |
| C52 | O51 | sing | 1.35Å | 1.29Å | Aromatic |
| C54 | C53 | doub | 1.40Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.38Å | 1.39Å | Aromatic |
| C56 | C55 | doub | 1.38Å | 1.39Å | Aromatic |
| C57 | C56 | sing | 1.38Å | 1.38Å | Aromatic |
| C58 | C57 | doub | 1.38Å | 1.38Å | Aromatic |
| C53 | C52 | sing | 1.48Å | 1.54Å | |
| C59 | C52 | doub | 1.37Å | 1.40Å | Aromatic |
| C46 | C45 | sing | 1.51Å | 1.56Å | |
| O60 | C45 | doub | 1.21Å | 1.18Å | |
| N41 | C40 | sing | 1.35Å | 1.47Å | |
| O61 | C40 | doub | 1.21Å | 1.18Å | |
| N37 | C36 | sing | 1.35Å | 1.51Å | |
| O62 | C36 | doub | 1.21Å | 1.17Å | |
| O29 | P28 | sing | 1.61Å | 1.67Å | |
| O63 | P28 | doub | 1.48Å | 1.52Å | |
| O64 | P28 | sing | 1.61Å | 1.52Å | |
| C05 | C20 | sing | 1.54Å | 1.34Å | |
| N10 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N17 | sing | 1.33Å | 1.35Å | Aromatic |
| C49 | C59 | sing | 1.41Å | 1.41Å | Aromatic |
| C53 | C58 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| C55 | H551 | sing | 1.08Å | 1.08Å | |
| C56 | H561 | sing | 1.08Å | 1.08Å | |
| C57 | H571 | sing | 1.08Å | 1.08Å | |
| C58 | H581 | sing | 1.08Å | 1.08Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| N37 | H371 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å | |
| N44 | H441 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O19 | H191 | sing | 0.97Å | 0.95Å | |
| O23 | H2 | sing | 0.97Å | 0.95Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å | |
| O35 | H351 | sing | 0.97Å | 0.95Å | |
| O64 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | P02 | O03 | 109.1° | 109.5° |
| O01 | P02 | O26 | 108.9° | 109.5° |
| O01 | P02 | O27 | 110.1° | 109.4° |
| P02 | O01 | H1 | 109.5° | 114.0° |
| O03 | C04 | C05 | 109.9° | 109.5° |
| C04 | O03 | P02 | 119.2° | 123.0° |
| O03 | C04 | H041 | 109.4° | 109.5° |
| O03 | C04 | H042 | 109.4° | 109.5° |
| C04 | C05 | O06 | 107.2° | 110.4° |
| C04 | C05 | C20 | 110.4° | 110.4° |
| C05 | C04 | H041 | 109.4° | 109.4° |
| C05 | C04 | H042 | 109.4° | 109.5° |
| C04 | C05 | H051 | 109.8° | 110.4° |
| C05 | O06 | C07 | 108.8° | 105.3° |
| O06 | C05 | C20 | 109.5° | 104.8° |
| O06 | C05 | H051 | 107.7° | 110.5° |
| O06 | C07 | N08 | 112.2° | 110.3° |
| O06 | C07 | C18 | 107.2° | 104.8° |
| O06 | C07 | H071 | 112.7° | 110.3° |
| N10 | C09 | N08 | 109.7° | 110.0° |
| C09 | N10 | C12 | 108.1° | 109.4° |
| N10 | C09 | H091 | 125.2° | 125.0° |
| C09 | N08 | C11 | 108.0° | 107.4° |
| C09 | N08 | C07 | 126.2° | 126.3° |
| N08 | C09 | H091 | 125.2° | 125.0° |
| N08 | C11 | C12 | 107.1° | 106.0° |
| C11 | N08 | C07 | 125.8° | 126.2° |
| N08 | C11 | N17 | 134.7° | 134.9° |
| C11 | C12 | C13 | 118.8° | 118.2° |
| C11 | C12 | N10 | 107.1° | 107.2° |
| C12 | C11 | N17 | 118.2° | 119.1° |
| C12 | C13 | N14 | 119.5° | 120.8° |
| C12 | C13 | N15 | 119.8° | 118.4° |
| C13 | C12 | N10 | 134.1° | 134.6° |
| N14 | C13 | N15 | 120.7° | 120.8° |
| C13 | N14 | H141 | 109.5° | 120.0° |
| C13 | N14 | H142 | 109.5° | 120.0° |
| C13 | N15 | C16 | 119.7° | 121.2° |
| N15 | C16 | N17 | 122.2° | 122.5° |
| N15 | C16 | H161 | 118.9° | 118.8° |
| C16 | N17 | C11 | 121.3° | 120.6° |
| N17 | C16 | H161 | 118.9° | 118.7° |
| N08 | C07 | C18 | 107.0° | 110.5° |
| N08 | C07 | H071 | 109.6° | 110.4° |
| C07 | C18 | O19 | 109.6° | 110.5° |
| C07 | C18 | C20 | 106.2° | 104.1° |
| C18 | C07 | H071 | 107.8° | 110.4° |
| C07 | C18 | H181 | 108.1° | 110.5° |
| O19 | C18 | C20 | 111.5° | 110.5° |
| O19 | C18 | H181 | 112.2° | 110.5° |
| C18 | O19 | H191 | 109.5° | 114.0° |
| C18 | C20 | O21 | 108.9° | 110.5° |
| C18 | C20 | C05 | 107.0° | 104.1° |
| C18 | C20 | H201 | 108.7° | 110.5° |
| C20 | C18 | H181 | 109.1° | 110.5° |
| C20 | O21 | P22 | 117.9° | 123.0° |
| O21 | C20 | C05 | 111.2° | 110.6° |
| O21 | C20 | H201 | 109.2° | 110.5° |
| O21 | P22 | O23 | 109.8° | 109.5° |
| O21 | P22 | O24 | 109.6° | 109.5° |
| O21 | P22 | O25 | 109.5° | 109.4° |
| O23 | P22 | O24 | 109.2° | 109.5° |
| O23 | P22 | O25 | 109.5° | 109.5° |
| P22 | O23 | H2 | 109.5° | 114.0° |
| O24 | P22 | O25 | 109.2° | 109.4° |
| P22 | O24 | H3 | 109.5° | 114.0° |
| O03 | P02 | O26 | 110.0° | 109.5° |
| O03 | P02 | O27 | 108.9° | 109.4° |
| O26 | P02 | O27 | 109.9° | 109.5° |
| P02 | O27 | P28 | 122.7° | 134.0° |
| O27 | P28 | O29 | 111.6° | 109.4° |
| O27 | P28 | O63 | 108.8° | 109.5° |
| O27 | P28 | O64 | 109.6° | 109.5° |
| O29 | C30 | C31 | 112.5° | 109.4° |
| C30 | O29 | P28 | 120.7° | 123.0° |
| O29 | C30 | H301 | 108.7° | 109.4° |
| O29 | C30 | H302 | 108.7° | 109.5° |
| C30 | C31 | C32 | 106.7° | 109.5° |
| C30 | C31 | C33 | 110.0° | 109.4° |
| C30 | C31 | C34 | 109.5° | 109.4° |
| C31 | C30 | H301 | 108.7° | 109.4° |
| C31 | C30 | H302 | 108.7° | 109.5° |
| C32 | C31 | C33 | 107.5° | 109.5° |
| C32 | C31 | C34 | 111.3° | 109.5° |
| C31 | C32 | H321 | 109.5° | 109.5° |
| C31 | C32 | H323 | 109.4° | 109.5° |
| C31 | C32 | H322 | 109.5° | 109.5° |
| C33 | C31 | C34 | 111.6° | 109.5° |
| C31 | C33 | H332 | 109.5° | 109.5° |
| C31 | C33 | H333 | 109.5° | 109.5° |
| C31 | C33 | H331 | 109.5° | 109.5° |
| C31 | C34 | O35 | 110.6° | 109.5° |
| C31 | C34 | C36 | 116.9° | 109.5° |
| C31 | C34 | H341 | 108.6° | 109.5° |
| O35 | C34 | C36 | 102.2° | 109.5° |
| O35 | C34 | H341 | 110.1° | 109.5° |
| C34 | O35 | H351 | 109.5° | 114.0° |
| C34 | C36 | N37 | 119.0° | 120.0° |
| C34 | C36 | O62 | 120.1° | 120.0° |
| C36 | C34 | H341 | 108.2° | 109.5° |
| N37 | C38 | C39 | 109.3° | 109.5° |
| C38 | N37 | C36 | 120.9° | 120.0° |
| N37 | C38 | H382 | 109.5° | 109.5° |
| N37 | C38 | H381 | 109.5° | 109.4° |
| C38 | N37 | H371 | 119.6° | 120.0° |
| C38 | C39 | C40 | 116.2° | 109.5° |
| C39 | C38 | H382 | 109.5° | 109.5° |
| C39 | C38 | H381 | 109.5° | 109.4° |
| C38 | C39 | H392 | 107.8° | 109.4° |
| C38 | C39 | H391 | 107.8° | 109.5° |
| C39 | C40 | N41 | 117.0° | 120.0° |
| C39 | C40 | O61 | 121.4° | 120.0° |
| C40 | C39 | H392 | 107.8° | 109.5° |
| C40 | C39 | H391 | 107.8° | 109.5° |
| N41 | C42 | C43 | 105.7° | 109.5° |
| C42 | N41 | C40 | 120.6° | 119.9° |
| N41 | C42 | H422 | 110.4° | 109.5° |
| N41 | C42 | H421 | 110.4° | 109.5° |
| C42 | N41 | H411 | 119.7° | 120.0° |
| C42 | C43 | N44 | 109.7° | 109.5° |
| C43 | C42 | H422 | 110.4° | 109.5° |
| C43 | C42 | H421 | 110.4° | 109.4° |
| C42 | C43 | H431 | 109.4° | 109.4° |
| C42 | C43 | H432 | 109.4° | 109.5° |
| C43 | N44 | C45 | 118.9° | 120.0° |
| N44 | C43 | H431 | 109.4° | 109.5° |
| N44 | C43 | H432 | 109.4° | 109.5° |
| C43 | N44 | H441 | 120.6° | 120.0° |
| N44 | C45 | C46 | 119.3° | 120.0° |
| N44 | C45 | O60 | 120.3° | 120.0° |
| C45 | N44 | H441 | 120.6° | 120.0° |
| C46 | S47 | C48 | 112.0° | 103.0° |
| S47 | C46 | C45 | 108.9° | 109.5° |
| S47 | C46 | H462 | 109.6° | 109.5° |
| S47 | C46 | H461 | 109.6° | 109.4° |
| S47 | C48 | C49 | 104.4° | 109.5° |
| S47 | C48 | H481 | 110.7° | 109.5° |
| S47 | C48 | H482 | 110.7° | 109.5° |
| C48 | C49 | N50 | 129.3° | 126.7° |
| C48 | C49 | C59 | 123.6° | 126.7° |
| C49 | C48 | H481 | 110.7° | 109.5° |
| C49 | C48 | H482 | 110.7° | 109.4° |
| C49 | N50 | O51 | 109.8° | 111.9° |
| N50 | C49 | C59 | 106.9° | 106.6° |
| N50 | O51 | C52 | 109.8° | 111.5° |
| O51 | C52 | C53 | 132.3° | 126.9° |
| O51 | C52 | C59 | 109.2° | 106.1° |
| C53 | C54 | C55 | 118.6° | 119.8° |
| C54 | C53 | C52 | 124.7° | 120.1° |
| C54 | C53 | C58 | 121.3° | 119.8° |
| C53 | C54 | H541 | 120.7° | 120.1° |
| C54 | C55 | C56 | 120.1° | 120.1° |
| C55 | C54 | H541 | 120.7° | 120.0° |
| C54 | C55 | H551 | 119.9° | 119.9° |
| C55 | C56 | C57 | 120.2° | 120.3° |
| C56 | C55 | H551 | 120.0° | 120.0° |
| C55 | C56 | H561 | 119.9° | 119.8° |
| C56 | C57 | C58 | 120.1° | 120.1° |
| C57 | C56 | H561 | 119.9° | 119.9° |
| C56 | C57 | H571 | 119.9° | 120.0° |
| C57 | C58 | C53 | 119.6° | 119.8° |
| C58 | C57 | H571 | 120.0° | 119.9° |
| C57 | C58 | H581 | 120.2° | 120.0° |
| C53 | C52 | C59 | 118.5° | 127.0° |
| C52 | C53 | C58 | 113.8° | 120.1° |
| C52 | C59 | C49 | 104.2° | 103.9° |
| C52 | C59 | H591 | 127.9° | 128.1° |
| C46 | C45 | O60 | 120.4° | 120.0° |
| C45 | C46 | H462 | 109.6° | 109.5° |
| C45 | C46 | H461 | 109.6° | 109.5° |
| N41 | C40 | O61 | 121.6° | 120.1° |
| C40 | N41 | H411 | 119.7° | 120.0° |
| N37 | C36 | O62 | 120.8° | 120.0° |
| C36 | N37 | H371 | 119.6° | 120.0° |
| O29 | P28 | O63 | 109.8° | 109.4° |
| O29 | P28 | O64 | 108.4° | 109.5° |
| O63 | P28 | O64 | 108.6° | 109.5° |
| P28 | O64 | H4 | 109.5° | 114.0° |
| C05 | C20 | H201 | 111.7° | 110.6° |
| C20 | C05 | H051 | 112.1° | 110.4° |
| C49 | C59 | H591 | 127.9° | 128.0° |
| C53 | C58 | H581 | 120.2° | 120.1° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.4° |
| H321 | C32 | H322 | 109.4° | 109.4° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H332 | C33 | H333 | 109.4° | 109.4° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H333 | C33 | H331 | 109.5° | 109.5° |
| H382 | C38 | H381 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.4° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H462 | C46 | H461 | 109.5° | 109.4° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | P02 | O03 | C04 | 167.3° | 65.1° |
| O01 | P02 | O03 | O26 | 119.4° | 120.1° |
| O01 | P02 | O03 | O27 | 120.1° | 119.9° |
| O01 | P02 | O26 | O27 | 120.6° | 120.0° |
| O01 | P02 | O27 | P28 | 158.0° | 80.0° |
| O03 | C04 | C05 | H041 | 120.1° | 120.0° |
| O03 | C04 | C05 | H042 | 120.1° | 120.0° |
| O03 | C04 | C05 | O06 | 173.9° | 69.7° |
| C04 | O03 | P02 | O26 | 48.0° | 55.0° |
| C04 | O03 | P02 | O27 | 72.6° | 175.0° |
| O03 | C04 | C05 | C20 | 54.7° | 175.0° |
| O03 | C04 | H041 | H042 | 119.8° | 120.1° |
| O03 | C04 | C05 | H051 | 69.5° | 52.7° |
| C04 | C05 | O06 | C20 | 119.8° | 118.8° |
| C04 | C05 | O06 | H051 | 118.1° | 122.3° |
| C04 | C05 | O06 | C07 | 122.0° | 159.3° |
| C04 | C05 | C20 | C18 | 112.0° | 142.8° |
| C04 | C05 | C20 | O21 | 129.2° | 98.5° |
| C05 | C04 | O03 | P02 | 124.0° | 180.0° |
| C04 | C05 | C20 | H051 | 122.8° | 122.3° |
| C04 | C05 | C20 | H201 | 6.9° | 24.2° |
| C05 | C04 | H041 | H042 | 119.8° | 120.0° |
| C05 | O06 | C07 | N08 | 125.8° | 159.5° |
| C05 | O06 | C07 | C18 | 8.6° | 40.5° |
| O06 | C05 | C20 | C18 | 5.8° | 24.0° |
| O06 | C05 | C20 | O21 | 113.0° | 142.7° |
| O06 | C05 | C20 | H051 | 119.4° | 118.9° |
| O06 | C05 | C20 | H201 | 124.7° | 94.6° |
| O06 | C05 | C04 | H041 | 66.1° | 170.3° |
| O06 | C05 | C04 | H042 | 53.8° | 50.4° |
| C05 | O06 | C07 | H071 | 109.9° | 78.3° |
| O06 | C07 | N08 | C09 | 42.5° | 23.6° |
| O06 | C07 | N08 | C11 | 138.7° | 156.4° |
| O06 | C07 | N08 | C18 | 117.3° | 115.4° |
| O06 | C07 | N08 | H071 | 126.0° | 122.2° |
| O06 | C07 | C18 | H071 | 121.6° | 118.8° |
| O06 | C07 | C18 | O19 | 132.8° | 142.6° |
| O06 | C07 | C18 | C20 | 12.2° | 24.0° |
| C07 | O06 | C05 | C20 | 2.2° | 40.5° |
| C07 | O06 | C05 | H051 | 120.0° | 78.3° |
| O06 | C07 | C18 | H181 | 104.7° | 94.7° |
| N10 | C09 | N08 | H091 | 180.0° | 180.0° |
| N10 | C09 | N08 | C11 | 0.5° | 0.0° |
| C09 | N10 | C12 | C11 | 0.0° | 0.0° |
| C09 | N10 | C12 | C13 | 179.8° | 180.0° |
| N10 | C09 | N08 | C07 | 179.5° | 180.0° |
| C09 | N08 | C11 | C07 | 179.0° | 180.0° |
| C09 | N08 | C11 | C12 | 0.5° | 0.0° |
| C09 | N08 | C07 | C18 | 74.9° | 91.8° |
| N08 | C09 | N10 | C12 | 0.4° | 0.0° |
| C09 | N08 | C11 | N17 | 179.7° | 180.0° |
| C09 | N08 | C07 | H071 | 168.5° | 145.8° |
| N08 | C11 | C12 | N17 | 179.8° | 180.0° |
| N08 | C11 | C12 | C13 | 179.5° | 180.0° |
| N08 | C11 | N17 | C16 | 179.4° | 179.4° |
| C11 | N08 | C07 | C18 | 104.0° | 88.2° |
| N08 | C11 | C12 | N10 | 0.3° | 0.0° |
| C11 | N08 | C07 | H071 | 12.7° | 34.2° |
| C11 | N08 | C09 | H091 | 179.4° | 180.0° |
| C11 | C12 | C13 | N10 | 179.7° | 179.9° |
| C11 | C12 | C13 | N14 | 179.8° | 180.0° |
| C11 | C12 | C13 | N15 | 0.2° | 0.3° |
| C12 | C11 | N17 | C16 | 0.4° | 0.5° |
| C12 | C11 | N08 | C07 | 179.5° | 180.0° |
| C12 | C13 | N14 | N15 | 180.0° | 179.6° |
| C12 | C13 | N15 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | N17 | 0.3° | 0.0° |
| C12 | C13 | N14 | H141 | 180.0° | 0.0° |
| C12 | C13 | N14 | H142 | 60.0° | 179.9° |
| N14 | C13 | N15 | C16 | 179.9° | 179.7° |
| N14 | C13 | C12 | N10 | 0.1° | 0.1° |
| C13 | N14 | H141 | H142 | 120.0° | 179.9° |
| C13 | N15 | C16 | N17 | 0.2° | 0.6° |
| N15 | C13 | C12 | N10 | 179.9° | 179.7° |
| C13 | N15 | C16 | H161 | 179.8° | 179.9° |
| N15 | C13 | N14 | H141 | 0.0° | 179.7° |
| N15 | C13 | N14 | H142 | 120.0° | 0.3° |
| N15 | C16 | N17 | H161 | 180.0° | 179.4° |
| N15 | C16 | N17 | C11 | 0.3° | 0.9° |
| N08 | C07 | C18 | H071 | 117.9° | 122.4° |
| N08 | C07 | C18 | O19 | 106.7° | 98.5° |
| N08 | C07 | C18 | C20 | 132.8° | 142.8° |
| C07 | N08 | C11 | N17 | 0.7° | 0.0° |
| C07 | N08 | C09 | H091 | 0.5° | 0.1° |
| N08 | C07 | C18 | H181 | 15.9° | 24.1° |
| C07 | C18 | O19 | C20 | 117.2° | 114.6° |
| C07 | C18 | O19 | H181 | 120.1° | 122.7° |
| C07 | C18 | C20 | H181 | 116.3° | 118.7° |
| C07 | C18 | C20 | O21 | 109.7° | 118.8° |
| C07 | C18 | C20 | C05 | 10.6° | 0.0° |
| C07 | C18 | C20 | H201 | 131.4° | 118.7° |
| C07 | C18 | O19 | H191 | 164.3° | 65.4° |
| O19 | C18 | C20 | H181 | 124.4° | 122.7° |
| O19 | C18 | C20 | O21 | 9.6° | 0.1° |
| O19 | C18 | C20 | C05 | 130.0° | 118.6° |
| O19 | C18 | C20 | H201 | 109.3° | 122.7° |
| O19 | C18 | C07 | H071 | 11.2° | 23.8° |
| C18 | C20 | O21 | C05 | 117.7° | 114.7° |
| C18 | C20 | O21 | H201 | 118.6° | 122.5° |
| C18 | C20 | O21 | P22 | 94.1° | 121.5° |
| C18 | C20 | C05 | H201 | 118.9° | 118.6° |
| C18 | C20 | C05 | H051 | 125.3° | 94.9° |
| C20 | C18 | C07 | H071 | 109.4° | 94.8° |
| C20 | C18 | O19 | H191 | 47.1° | 180.0° |
| C20 | O21 | P22 | O23 | 161.2° | 64.9° |
| C20 | O21 | P22 | O24 | 78.7° | 175.0° |
| C20 | O21 | P22 | O25 | 41.1° | 55.0° |
| O21 | C20 | C05 | H201 | 122.3° | 122.7° |
| O21 | C20 | C05 | H051 | 6.4° | 23.7° |
| O21 | C20 | C18 | H181 | 134.0° | 122.6° |
| O21 | P22 | O23 | O24 | 120.2° | 120.1° |
| O21 | P22 | O23 | O25 | 120.2° | 120.0° |
| O21 | P22 | O24 | O25 | 120.0° | 120.0° |
| P22 | O21 | C20 | C05 | 148.2° | 123.8° |
| P22 | O21 | C20 | H201 | 24.6° | 1.1° |
| O21 | P22 | O23 | H2 | 120.2° | 60.1° |
| O21 | P22 | O24 | H3 | 120.0° | 180.0° |
| O23 | P22 | O24 | O25 | 119.7° | 120.0° |
| O23 | P22 | O24 | H3 | 119.7° | 60.0° |
| O24 | P22 | O23 | H2 | 119.6° | 60.0° |
| O25 | P22 | O23 | H2 | 0.0° | 180.0° |
| O25 | P22 | O24 | H3 | 0.0° | 60.0° |
| O03 | P02 | O26 | O27 | 119.9° | 120.0° |
| O03 | P02 | O27 | P28 | 82.5° | 160.1° |
| P02 | O03 | C04 | H041 | 116.0° | 60.1° |
| P02 | O03 | C04 | H042 | 4.0° | 60.0° |
| O03 | P02 | O01 | H1 | 120.1° | 59.9° |
| O26 | P02 | O27 | P28 | 38.1° | 40.0° |
| O26 | P02 | O01 | H1 | 0.0° | 180.0° |
| P02 | O27 | P28 | O29 | 109.8° | 165.0° |
| P02 | O27 | P28 | O63 | 11.4° | 45.1° |
| P02 | O27 | P28 | O64 | 130.0° | 75.0° |
| O27 | P02 | O01 | H1 | 120.5° | 60.0° |
| O27 | P28 | O29 | C30 | 111.9° | 175.0° |
| O27 | P28 | O29 | O63 | 120.7° | 120.0° |
| O27 | P28 | O29 | O64 | 120.8° | 120.0° |
| O27 | P28 | O63 | O64 | 119.2° | 120.1° |
| O27 | P28 | O64 | H4 | 118.7° | 60.0° |
| O29 | C30 | C31 | H301 | 120.5° | 119.9° |
| O29 | C30 | C31 | H302 | 120.4° | 120.0° |
| O29 | C30 | C31 | C32 | 91.9° | 60.0° |
| O29 | C30 | C31 | C33 | 151.7° | 60.1° |
| O29 | C30 | C31 | C34 | 28.7° | 180.0° |
| C30 | O29 | P28 | O63 | 8.7° | 55.0° |
| C30 | O29 | P28 | O64 | 127.2° | 65.0° |
| O29 | C30 | H301 | H302 | 118.6° | 120.1° |
| C30 | C31 | C32 | C33 | 118.0° | 120.0° |
| C30 | C31 | C32 | C34 | 119.5° | 120.0° |
| C30 | C31 | C33 | C34 | 121.8° | 119.9° |
| C30 | C31 | C34 | O35 | 56.8° | 65.7° |
| C30 | C31 | C34 | C36 | 173.2° | 54.3° |
| C31 | C30 | O29 | P28 | 96.4° | 180.0° |
| C31 | C30 | H301 | H302 | 118.6° | 120.0° |
| C30 | C31 | C32 | H321 | 180.0° | 66.4° |
| C30 | C31 | C32 | H323 | 60.0° | 173.6° |
| C30 | C31 | C32 | H322 | 60.0° | 53.6° |
| C30 | C31 | C33 | H332 | 180.0° | 63.4° |
| C30 | C31 | C33 | H333 | 60.0° | 176.6° |
| C30 | C31 | C33 | H331 | 60.0° | 56.6° |
| C30 | C31 | C34 | H341 | 64.1° | 174.3° |
| C32 | C31 | C33 | C34 | 122.4° | 120.0° |
| C32 | C31 | C34 | O35 | 174.7° | 174.3° |
| C32 | C31 | C34 | C36 | 69.0° | 65.7° |
| C32 | C31 | C30 | H301 | 147.6° | 59.9° |
| C32 | C31 | C30 | H302 | 28.5° | 180.0° |
| C31 | C32 | H321 | H323 | 120.0° | 120.0° |
| C31 | C32 | H321 | H322 | 120.0° | 120.0° |
| C31 | C32 | H323 | H322 | 120.0° | 120.1° |
| C32 | C31 | C33 | H332 | 64.2° | 176.6° |
| C32 | C31 | C33 | H333 | 175.9° | 56.6° |
| C32 | C31 | C33 | H331 | 55.8° | 63.4° |
| C32 | C31 | C34 | H341 | 53.7° | 54.3° |
| C33 | C31 | C34 | O35 | 65.2° | 54.2° |
| C33 | C31 | C34 | C36 | 51.1° | 174.2° |
| C33 | C31 | C30 | H301 | 31.2° | 180.0° |
| C33 | C31 | C30 | H302 | 87.8° | 60.0° |
| C33 | C31 | C32 | H321 | 62.0° | 53.6° |
| C33 | C31 | C32 | H323 | 58.0° | 66.4° |
| C33 | C31 | C32 | H322 | 178.0° | 173.6° |
| C31 | C33 | H332 | H333 | 120.0° | 120.0° |
| C31 | C33 | H332 | H331 | 120.0° | 120.0° |
| C31 | C33 | H333 | H331 | 120.0° | 120.0° |
| C33 | C31 | C34 | H341 | 173.8° | 65.7° |
| C31 | C34 | O35 | C36 | 125.2° | 120.0° |
| C31 | C34 | O35 | H341 | 120.1° | 120.0° |
| C31 | C34 | C36 | H341 | 122.9° | 120.0° |
| C31 | C34 | C36 | N37 | 84.5° | 68.2° |
| C31 | C34 | C36 | O62 | 97.2° | 111.9° |
| C34 | C31 | C30 | H301 | 91.7° | 60.1° |
| C34 | C31 | C30 | H302 | 149.2° | 60.0° |
| C34 | C31 | C32 | H321 | 60.5° | 173.6° |
| C34 | C31 | C32 | H323 | 179.5° | 53.6° |
| C34 | C31 | C32 | H322 | 59.5° | 66.4° |
| C34 | C31 | C33 | H332 | 58.2° | 56.6° |
| C34 | C31 | C33 | H333 | 61.8° | 63.4° |
| C34 | C31 | C33 | H331 | 178.2° | 176.6° |
| C31 | C34 | O35 | H351 | 51.9° | 60.1° |
| O35 | C34 | C36 | H341 | 116.2° | 120.0° |
| O35 | C34 | C36 | N37 | 36.4° | 171.8° |
| O35 | C34 | C36 | O62 | 141.8° | 8.1° |
| C34 | C36 | N37 | C38 | 179.8° | 175.6° |
| C34 | C36 | N37 | O62 | 178.3° | 179.9° |
| C34 | C36 | N37 | H371 | 0.2° | 4.3° |
| C36 | C34 | O35 | H351 | 177.1° | 59.9° |
| N37 | C38 | C39 | H382 | 120.0° | 120.0° |
| N37 | C38 | C39 | H381 | 120.0° | 119.9° |
| N37 | C38 | C39 | C40 | 162.9° | 180.0° |
| C38 | N37 | C36 | H371 | 180.0° | 179.9° |
| C38 | N37 | C36 | O62 | 1.5° | 4.5° |
| N37 | C38 | H382 | H381 | 120.1° | 120.0° |
| N37 | C38 | C39 | H392 | 42.0° | 60.1° |
| N37 | C38 | C39 | H391 | 76.1° | 59.9° |
| C38 | C39 | C40 | H392 | 121.0° | 119.9° |
| C38 | C39 | C40 | H391 | 121.0° | 120.0° |
| C38 | C39 | C40 | N41 | 100.8° | 179.9° |
| C38 | C39 | C40 | O61 | 78.6° | 0.0° |
| C39 | C38 | N37 | C36 | 111.0° | 180.0° |
| C39 | C38 | H382 | H381 | 120.1° | 120.0° |
| C38 | C39 | H392 | H391 | 116.9° | 120.0° |
| C39 | C38 | N37 | H371 | 69.0° | 0.1° |
| C39 | C40 | N41 | C42 | 179.7° | 180.0° |
| C39 | C40 | N41 | O61 | 179.4° | 179.9° |
| C40 | C39 | C38 | H382 | 77.1° | 60.0° |
| C40 | C39 | C38 | H381 | 43.0° | 60.0° |
| C40 | C39 | H392 | H391 | 117.0° | 120.0° |
| C39 | C40 | N41 | H411 | 0.3° | 0.0° |
| N41 | C42 | C43 | H422 | 119.4° | 120.0° |
| N41 | C42 | C43 | H421 | 119.4° | 120.0° |
| N41 | C42 | C43 | N44 | 151.3° | 180.0° |
| C42 | N41 | C40 | H411 | 180.0° | 180.0° |
| C42 | N41 | C40 | O61 | 0.9° | 0.1° |
| N41 | C42 | H422 | H421 | 121.7° | 120.1° |
| N41 | C42 | C43 | H431 | 31.2° | 60.0° |
| N41 | C42 | C43 | H432 | 88.7° | 60.0° |
| C42 | C43 | N44 | H431 | 120.0° | 119.9° |
| C42 | C43 | N44 | H432 | 120.0° | 120.0° |
| C42 | C43 | N44 | C45 | 167.8° | 180.0° |
| C43 | C42 | N41 | C40 | 118.1° | 180.0° |
| C43 | C42 | H422 | H421 | 121.7° | 120.0° |
| C42 | C43 | H431 | H432 | 119.9° | 120.0° |
| C43 | C42 | N41 | H411 | 61.9° | 0.0° |
| C42 | C43 | N44 | H441 | 12.2° | 0.0° |
| C43 | N44 | C45 | H441 | 180.0° | 180.0° |
| C43 | N44 | C45 | C46 | 179.6° | 180.0° |
| C43 | N44 | C45 | O60 | 1.6° | 0.0° |
| N44 | C43 | C42 | H422 | 89.3° | 60.0° |
| N44 | C43 | C42 | H421 | 31.9° | 60.0° |
| N44 | C43 | H431 | H432 | 119.9° | 120.1° |
| N44 | C45 | C46 | S47 | 89.8° | 180.0° |
| N44 | C45 | C46 | O60 | 178.8° | 180.0° |
| C45 | N44 | C43 | H431 | 72.1° | 60.1° |
| C45 | N44 | C43 | H432 | 47.8° | 60.0° |
| N44 | C45 | C46 | H462 | 30.1° | 60.0° |
| N44 | C45 | C46 | H461 | 150.2° | 60.0° |
| C46 | S47 | C48 | C49 | 7.6° | 179.9° |
| S47 | C46 | C45 | H462 | 119.9° | 120.1° |
| S47 | C46 | C45 | H461 | 119.9° | 120.0° |
| S47 | C46 | C45 | O60 | 89.0° | 0.1° |
| S47 | C46 | H462 | H461 | 120.3° | 120.0° |
| C46 | S47 | C48 | H481 | 111.6° | 60.0° |
| C46 | S47 | C48 | H482 | 126.8° | 60.0° |
| S47 | C48 | C49 | H481 | 119.2° | 120.0° |
| S47 | C48 | C49 | H482 | 119.2° | 120.0° |
| S47 | C48 | C49 | N50 | 93.8° | 90.3° |
| C48 | S47 | C46 | C45 | 116.6° | 180.0° |
| S47 | C48 | C49 | C59 | 80.4° | 90.0° |
| C48 | S47 | C46 | H462 | 123.5° | 60.0° |
| C48 | S47 | C46 | H461 | 3.3° | 60.0° |
| S47 | C48 | H481 | H482 | 122.4° | 120.0° |
| C48 | C49 | N50 | C59 | 174.9° | 179.8° |
| C48 | C49 | N50 | O51 | 177.1° | 180.0° |
| C48 | C49 | C59 | C52 | 177.3° | 180.0° |
| C49 | C48 | H481 | H482 | 122.3° | 120.0° |
| C48 | C49 | C59 | H591 | 2.7° | 0.0° |
| C49 | N50 | O51 | C52 | 1.5° | 0.1° |
| N50 | C49 | C59 | C52 | 2.0° | 0.2° |
| N50 | C49 | C48 | H481 | 25.4° | 29.7° |
| N50 | C49 | C48 | H482 | 147.0° | 149.7° |
| N50 | C49 | C59 | H591 | 178.0° | 179.8° |
| N50 | O51 | C52 | C53 | 179.8° | 180.0° |
| N50 | O51 | C52 | C59 | 0.1° | 0.0° |
| O51 | N50 | C49 | C59 | 2.2° | 0.2° |
| O51 | C52 | C53 | C54 | 41.0° | 179.7° |
| O51 | C52 | C53 | C59 | 179.7° | 180.0° |
| O51 | C52 | C59 | C49 | 1.2° | 0.2° |
| O51 | C52 | C53 | C58 | 142.2° | 0.1° |
| O51 | C52 | C59 | H591 | 178.8° | 179.8° |
| C53 | C54 | C55 | H541 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 0.6° | 0.0° |
| C54 | C53 | C58 | C57 | 1.6° | 0.6° |
| C54 | C53 | C52 | C58 | 176.9° | 179.7° |
| C54 | C53 | C52 | C59 | 138.7° | 0.2° |
| C53 | C54 | C55 | H551 | 179.5° | 180.0° |
| C54 | C53 | C58 | H581 | 178.4° | 179.7° |
| C54 | C55 | C56 | H551 | 180.0° | 180.0° |
| C54 | C55 | C56 | C57 | 0.4° | 0.1° |
| C55 | C54 | C53 | C52 | 177.8° | 180.0° |
| C55 | C54 | C53 | C58 | 1.2° | 0.3° |
| C54 | C55 | C56 | H561 | 179.6° | 180.0° |
| C55 | C56 | C57 | H561 | 180.0° | 180.0° |
| C55 | C56 | C57 | C58 | 0.9° | 0.3° |
| C56 | C55 | C54 | H541 | 179.4° | 180.0° |
| C55 | C56 | C57 | H571 | 179.1° | 179.9° |
| C56 | C57 | C58 | H571 | 180.0° | 179.7° |
| C56 | C57 | C58 | C53 | 1.5° | 0.6° |
| C57 | C56 | C55 | H551 | 179.6° | 180.0° |
| C56 | C57 | C58 | H581 | 178.6° | 179.7° |
| C57 | C58 | C53 | C52 | 178.6° | 179.7° |
| C57 | C58 | C53 | H581 | 180.0° | 179.7° |
| C58 | C57 | C56 | H561 | 179.1° | 179.7° |
| C53 | C52 | C59 | C49 | 178.6° | 179.9° |
| C52 | C53 | C54 | H541 | 2.2° | 0.0° |
| C52 | C53 | C58 | H581 | 1.4° | 0.0° |
| C53 | C52 | C59 | H591 | 1.5° | 0.2° |
| C52 | C59 | C49 | H591 | 180.0° | 180.0° |
| C59 | C52 | C53 | C58 | 38.2° | 179.9° |
| C45 | C46 | H462 | H461 | 120.2° | 120.0° |
| C46 | C45 | N44 | H441 | 0.4° | 0.0° |
| O60 | C45 | C46 | H462 | 151.1° | 120.0° |
| O60 | C45 | C46 | H461 | 30.9° | 120.0° |
| O60 | C45 | N44 | H441 | 178.4° | 180.0° |
| N41 | C40 | C39 | H392 | 138.3° | 60.0° |
| N41 | C40 | C39 | H391 | 20.2° | 60.0° |
| C40 | N41 | C42 | H422 | 122.5° | 60.0° |
| C40 | N41 | C42 | H421 | 1.3° | 60.0° |
| O61 | C40 | C39 | H392 | 42.3° | 119.9° |
| O61 | C40 | C39 | H391 | 160.4° | 120.0° |
| O61 | C40 | N41 | H411 | 179.1° | 180.0° |
| N37 | C36 | C34 | H341 | 152.6° | 51.8° |
| C36 | N37 | C38 | H382 | 8.9° | 59.9° |
| C36 | N37 | C38 | H381 | 129.0° | 60.1° |
| O62 | C36 | C34 | H341 | 25.7° | 128.1° |
| O62 | C36 | N37 | H371 | 178.5° | 175.6° |
| O29 | P28 | O63 | O64 | 118.4° | 120.0° |
| P28 | O29 | C30 | H301 | 24.1° | 60.1° |
| P28 | O29 | C30 | H302 | 143.1° | 60.0° |
| O29 | P28 | O64 | H4 | 119.2° | 60.0° |
| O63 | P28 | O64 | H4 | 0.0° | 180.0° |
| C20 | C05 | C04 | H041 | 174.8° | 55.0° |
| C20 | C05 | C04 | H042 | 65.4° | 65.0° |
| C05 | C20 | C18 | H181 | 105.6° | 118.7° |
| N10 | C12 | C11 | N17 | 179.9° | 180.0° |
| C12 | N10 | C09 | H091 | 179.6° | 180.0° |
| C11 | N17 | C16 | H161 | 179.7° | 179.8° |
| C59 | C49 | C48 | H481 | 160.4° | 150.0° |
| C59 | C49 | C48 | H482 | 38.9° | 30.0° |
| C58 | C53 | C54 | H541 | 178.8° | 179.7° |
| C53 | C58 | C57 | H571 | 178.5° | 179.7° |
| H201 | C20 | C05 | H051 | 115.9° | 146.4° |
| H201 | C20 | C18 | H181 | 15.1° | 0.0° |
| H041 | C04 | C05 | H051 | 50.6° | 67.3° |
| H042 | C04 | C05 | H051 | 170.5° | 172.8° |
| H071 | C07 | C18 | H181 | 133.7° | 146.5° |
| H181 | C18 | O19 | H191 | 75.6° | 57.3° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
| H332 | C33 | H333 | H331 | 120.0° | 120.0° |
| H341 | C34 | O35 | H351 | 68.1° | 179.9° |
| H382 | C38 | C39 | H392 | 161.9° | 60.0° |
| H382 | C38 | C39 | H391 | 43.9° | 180.0° |
| H382 | C38 | N37 | H371 | 171.0° | 119.9° |
| H381 | C38 | C39 | H392 | 78.0° | 180.0° |
| H381 | C38 | C39 | H391 | 164.0° | 60.0° |
| H381 | C38 | N37 | H371 | 51.0° | 120.0° |
| H422 | C42 | C43 | H431 | 150.7° | 60.0° |
| H422 | C42 | C43 | H432 | 30.7° | 180.0° |
| H422 | C42 | N41 | H411 | 57.5° | 120.0° |
| H421 | C42 | C43 | H431 | 88.2° | 180.0° |
| H421 | C42 | C43 | H432 | 151.9° | 60.0° |
| H421 | C42 | N41 | H411 | 178.7° | 119.9° |
| H431 | C43 | N44 | H441 | 107.9° | 120.0° |
| H432 | C43 | N44 | H441 | 132.2° | 120.0° |
| H541 | C54 | C55 | H551 | 0.6° | 0.0° |
| H551 | C55 | C56 | H561 | 0.4° | 0.0° |
| H561 | C56 | C57 | H571 | 0.9° | 0.0° |
| H571 | C57 | C58 | H581 | 1.4° | 0.0° |
