5NG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C20 | sing | 1.54Å | 72.80Å | |
| C15 | C14 | sing | 1.53Å | 70.52Å | |
| C17 | O16 | sing | 1.44Å | 1.30Å | |
| C17 | C18 | sing | 1.55Å | 1.60Å | |
| C17 | N26 | sing | 1.46Å | 1.49Å | |
| C20 | C18 | sing | 1.55Å | 1.57Å | |
| C20 | O21 | sing | 1.43Å | 1.48Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C04 | sing | 1.53Å | 1.58Å | |
| C02 | C36 | sing | 1.53Å | 1.55Å | |
| C04 | O05 | sing | 1.43Å | 1.44Å | |
| O05 | P06 | sing | 1.61Å | 1.67Å | |
| P06 | O07 | doub | 1.48Å | 1.51Å | |
| P06 | O08 | sing | 1.61Å | 1.49Å | |
| P06 | O09 | sing | 1.61Å | 1.67Å | |
| O09 | P10 | sing | 1.61Å | 1.68Å | |
| P10 | O11 | doub | 1.48Å | 1.54Å | |
| P10 | O12 | sing | 1.61Å | 1.51Å | |
| P10 | O13 | sing | 1.61Å | 1.65Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C18 | O19 | sing | 1.43Å | 1.31Å | |
| O21 | P22 | sing | 1.61Å | 1.67Å | |
| P22 | O23 | doub | 1.48Å | 1.53Å | |
| P22 | O24 | sing | 1.61Å | 1.49Å | |
| P22 | O25 | sing | 1.61Å | 1.51Å | |
| N26 | C27 | sing | 1.36Å | 1.34Å | Aromatic |
| N26 | C35 | sing | 1.37Å | 1.35Å | Aromatic |
| C27 | N28 | doub | 1.30Å | 1.32Å | Aromatic |
| N28 | C29 | sing | 1.36Å | 1.36Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C35 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | N31 | sing | 1.38Å | 1.43Å | |
| C30 | N32 | sing | 1.33Å | 1.30Å | Aromatic |
| N32 | C33 | doub | 1.32Å | 1.34Å | Aromatic |
| C33 | N34 | sing | 1.32Å | 1.31Å | Aromatic |
| N34 | C35 | doub | 1.33Å | 1.33Å | Aromatic |
| C36 | O37 | sing | 1.43Å | 1.40Å | |
| C36 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | O39 | doub | 1.21Å | 1.20Å | |
| C38 | N40 | sing | 1.35Å | 1.52Å | |
| N40 | C41 | sing | 1.47Å | 1.48Å | |
| C41 | C42 | sing | 1.53Å | 1.50Å | |
| C42 | C43 | sing | 1.51Å | 1.56Å | |
| C43 | O44 | doub | 1.21Å | 1.18Å | |
| C43 | N45 | sing | 1.35Å | 1.42Å | |
| N45 | C46 | sing | 1.46Å | 1.46Å | |
| C46 | C47 | sing | 1.53Å | 1.56Å | |
| C47 | S48 | sing | 1.81Å | 1.84Å | |
| S48 | S49 | sing | 2.05Å | 2.12Å | |
| S49 | C50 | sing | 1.81Å | 1.86Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C51 | N52 | sing | 1.47Å | 1.47Å | |
| N52 | C53 | sing | 1.35Å | 1.52Å | |
| C53 | O54 | doub | 1.21Å | 1.18Å | |
| C53 | C55 | sing | 1.51Å | 1.60Å | |
| C55 | C56 | sing | 1.53Å | 1.55Å | |
| C56 | N57 | sing | 1.47Å | 1.48Å | |
| N57 | C58 | sing | 1.35Å | 1.48Å | |
| C58 | O59 | doub | 1.21Å | 1.21Å | |
| C58 | C60 | sing | 1.51Å | 1.56Å | |
| C60 | O61 | sing | 1.43Å | 1.39Å | |
| C60 | C62 | sing | 1.53Å | 1.54Å | |
| C62 | C63 | sing | 1.53Å | 1.56Å | |
| C62 | C64 | sing | 1.53Å | 1.55Å | |
| C62 | C65 | sing | 1.53Å | 1.62Å | |
| C65 | O66 | sing | 1.43Å | 1.36Å | |
| O66 | P67 | sing | 1.61Å | 1.61Å | |
| P67 | O68 | doub | 1.48Å | 1.53Å | |
| P67 | O69 | sing | 1.61Å | 1.52Å | |
| P67 | O70 | sing | 1.61Å | 1.70Å | |
| O70 | P71 | sing | 1.61Å | 1.69Å | |
| P71 | O72 | doub | 1.48Å | 1.56Å | |
| P71 | O73 | sing | 1.61Å | 1.53Å | |
| P71 | O74 | sing | 1.61Å | 1.70Å | |
| O74 | C75 | sing | 1.43Å | 1.43Å | |
| C75 | C76 | sing | 1.53Å | 1.38Å | |
| C76 | O77 | sing | 1.44Å | 1.58Å | |
| C76 | C81 | sing | 1.54Å | 1.56Å | |
| O77 | C78 | sing | 1.44Å | 1.26Å | |
| C78 | C79 | sing | 1.55Å | 1.67Å | |
| C78 | N87 | sing | 1.46Å | 1.47Å | |
| C79 | O80 | sing | 1.43Å | 1.44Å | |
| C79 | C81 | sing | 1.55Å | 1.27Å | |
| C81 | O82 | sing | 1.43Å | 1.55Å | |
| O82 | P83 | sing | 1.61Å | 1.69Å | |
| P83 | O84 | doub | 1.48Å | 1.56Å | |
| P83 | O85 | sing | 1.61Å | 1.53Å | |
| P83 | O86 | sing | 1.61Å | 1.50Å | |
| N87 | C88 | sing | 1.36Å | 1.34Å | Aromatic |
| N87 | C96 | sing | 1.37Å | 1.36Å | Aromatic |
| C88 | N89 | doub | 1.30Å | 1.33Å | Aromatic |
| N89 | C90 | sing | 1.36Å | 1.35Å | Aromatic |
| C90 | C91 | doub | 1.40Å | 1.40Å | Aromatic |
| C90 | C96 | sing | 1.40Å | 1.39Å | Aromatic |
| C91 | N92 | sing | 1.38Å | 1.48Å | |
| C91 | N93 | sing | 1.33Å | 1.32Å | Aromatic |
| N93 | C94 | doub | 1.32Å | 1.34Å | Aromatic |
| C94 | N95 | sing | 1.32Å | 1.32Å | Aromatic |
| N95 | C96 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 71.69Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| O08 | H2 | sing | 0.97Å | 0.95Å | |
| O12 | H3 | sing | 0.97Å | 0.95Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| O19 | H191 | sing | 0.97Å | 0.95Å | |
| O24 | H5 | sing | 0.97Å | 0.95Å | |
| O25 | H6 | sing | 0.97Å | 0.95Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N31 | H312 | sing | 0.97Å | 1.00Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| O37 | H371 | sing | 0.97Å | 0.95Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| N45 | H451 | sing | 0.97Å | 1.00Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| N52 | H521 | sing | 0.97Å | 1.00Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| N57 | H571 | sing | 0.97Å | 1.00Å | |
| C60 | H601 | sing | 1.09Å | 1.10Å | |
| O61 | H611 | sing | 0.97Å | 0.95Å | |
| C63 | H631 | sing | 1.09Å | 1.10Å | |
| C63 | H632 | sing | 1.09Å | 1.10Å | |
| C63 | H633 | sing | 1.09Å | 1.10Å | |
| C64 | H641 | sing | 1.09Å | 1.10Å | |
| C64 | H642 | sing | 1.09Å | 1.10Å | |
| C64 | H643 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| O69 | H7 | sing | 0.97Å | 0.95Å | |
| O73 | H8 | sing | 0.97Å | 0.95Å | |
| C75 | H751 | sing | 1.09Å | 1.10Å | |
| C75 | H752 | sing | 1.09Å | 1.10Å | |
| C76 | H761 | sing | 1.09Å | 1.10Å | |
| C78 | H781 | sing | 1.09Å | 1.10Å | |
| C79 | H791 | sing | 1.09Å | 1.10Å | |
| O80 | H801 | sing | 0.97Å | 0.95Å | |
| C81 | H811 | sing | 1.09Å | 1.10Å | |
| O85 | H9 | sing | 0.97Å | 0.95Å | |
| O86 | H10 | sing | 0.97Å | 0.95Å | |
| C88 | H881 | sing | 1.08Å | 1.08Å | |
| N92 | H921 | sing | 0.97Å | 1.00Å | |
| N92 | H922 | sing | 0.97Å | 1.00Å | |
| C94 | H941 | sing | 1.08Å | 1.08Å | |
| O16 | C15 | sing | 1.44Å | 72.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C15 | C14 | 0.4° | 110.4° |
| C15 | C20 | C18 | 139.3° | 104.1° |
| C15 | C20 | O21 | 104.9° | 110.5° |
| C20 | C15 | H151 | 1.3° | 110.4° |
| C15 | C20 | H201 | 90.3° | 110.6° |
| C20 | C15 | O16 | 1.8° | 104.8° |
| C15 | C14 | O13 | 46.3° | 109.5° |
| C14 | C15 | H151 | 1.4° | 110.4° |
| C15 | C14 | H141 | 122.1° | 109.4° |
| C15 | C14 | H142 | 122.1° | 109.5° |
| C14 | C15 | O16 | 1.5° | 110.4° |
| O16 | C17 | C18 | 102.6° | 104.8° |
| O16 | C17 | N26 | 107.9° | 110.4° |
| O16 | C17 | H171 | 112.8° | 110.4° |
| C17 | O16 | C15 | 171.5° | 105.3° |
| C18 | C17 | N26 | 115.5° | 110.4° |
| C17 | C18 | C20 | 104.5° | 104.1° |
| C17 | C18 | O19 | 110.0° | 110.5° |
| C18 | C17 | H171 | 108.3° | 110.3° |
| C17 | C18 | H181 | 109.0° | 110.5° |
| C17 | N26 | C27 | 125.7° | 126.3° |
| C17 | N26 | C35 | 126.2° | 126.3° |
| N26 | C17 | H171 | 109.7° | 110.5° |
| C18 | C20 | O21 | 109.7° | 110.5° |
| C20 | C18 | O19 | 110.5° | 110.5° |
| C18 | C20 | H201 | 102.1° | 110.5° |
| C20 | C18 | H181 | 109.3° | 110.5° |
| C20 | O21 | P22 | 120.1° | 123.0° |
| O21 | C20 | H201 | 102.9° | 110.4° |
| C01 | C02 | C03 | 109.1° | 109.5° |
| C01 | C02 | C04 | 107.7° | 109.5° |
| C01 | C02 | C36 | 111.6° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C02 | C04 | 110.1° | 109.5° |
| C03 | C02 | C36 | 109.2° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C04 | C02 | C36 | 109.2° | 109.5° |
| C02 | C04 | O05 | 109.4° | 109.5° |
| C02 | C04 | H041 | 109.5° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.5° |
| C02 | C36 | O37 | 110.1° | 109.5° |
| C02 | C36 | C38 | 109.3° | 109.5° |
| C02 | C36 | H361 | 108.9° | 109.5° |
| C04 | O05 | P06 | 116.6° | 123.0° |
| O05 | C04 | H041 | 109.5° | 109.5° |
| O05 | C04 | H042 | 109.5° | 109.5° |
| O05 | P06 | O07 | 110.6° | 109.5° |
| O05 | P06 | O08 | 109.7° | 109.5° |
| O05 | P06 | O09 | 107.5° | 109.5° |
| O07 | P06 | O08 | 109.8° | 109.5° |
| O07 | P06 | O09 | 110.5° | 109.5° |
| O08 | P06 | O09 | 108.8° | 109.5° |
| P06 | O08 | H2 | 109.5° | 114.0° |
| P06 | O09 | P10 | 124.5° | 134.0° |
| O09 | P10 | O11 | 107.7° | 109.5° |
| O09 | P10 | O12 | 110.6° | 109.5° |
| O09 | P10 | O13 | 107.9° | 109.5° |
| O11 | P10 | O12 | 108.5° | 109.5° |
| O11 | P10 | O13 | 111.3° | 109.5° |
| O12 | P10 | O13 | 110.8° | 109.4° |
| P10 | O12 | H3 | 109.5° | 114.0° |
| P10 | O13 | C14 | 118.8° | 123.0° |
| O13 | C14 | H141 | 122.1° | 109.5° |
| O13 | C14 | H142 | 122.1° | 109.5° |
| O19 | C18 | H181 | 113.3° | 110.6° |
| C18 | O19 | H191 | 109.5° | 114.1° |
| O21 | P22 | O23 | 110.1° | 109.4° |
| O21 | P22 | O24 | 109.3° | 109.5° |
| O21 | P22 | O25 | 109.1° | 109.5° |
| O23 | P22 | O24 | 109.5° | 109.5° |
| O23 | P22 | O25 | 109.2° | 109.5° |
| O24 | P22 | O25 | 109.7° | 109.5° |
| P22 | O24 | H5 | 109.5° | 114.0° |
| P22 | O25 | H6 | 109.5° | 114.0° |
| C27 | N26 | C35 | 108.1° | 107.4° |
| N26 | C27 | N28 | 109.4° | 110.0° |
| N26 | C27 | H271 | 125.3° | 125.0° |
| N26 | C35 | C29 | 107.2° | 106.0° |
| N26 | C35 | N34 | 133.3° | 134.9° |
| C27 | N28 | C29 | 108.5° | 109.4° |
| N28 | C27 | H271 | 125.3° | 125.0° |
| N28 | C29 | C30 | 135.4° | 134.7° |
| N28 | C29 | C35 | 106.9° | 107.1° |
| C30 | C29 | C35 | 117.8° | 118.2° |
| C29 | C30 | N31 | 121.1° | 120.8° |
| C29 | C30 | N32 | 119.8° | 118.5° |
| C29 | C35 | N34 | 119.5° | 119.1° |
| N31 | C30 | N32 | 119.1° | 120.7° |
| C30 | N31 | H311 | 109.5° | 120.0° |
| C30 | N31 | H312 | 109.4° | 120.1° |
| C30 | N32 | C33 | 120.3° | 121.2° |
| N32 | C33 | N34 | 122.3° | 122.4° |
| N32 | C33 | H331 | 118.9° | 118.8° |
| C33 | N34 | C35 | 120.4° | 120.7° |
| N34 | C33 | H331 | 118.9° | 118.8° |
| O37 | C36 | C38 | 108.0° | 109.5° |
| O37 | C36 | H361 | 111.0° | 109.5° |
| C36 | O37 | H371 | 109.5° | 114.0° |
| C36 | C38 | O39 | 120.7° | 120.0° |
| C36 | C38 | N40 | 117.3° | 120.0° |
| C38 | C36 | H361 | 109.4° | 109.5° |
| O39 | C38 | N40 | 122.0° | 120.0° |
| C38 | N40 | C41 | 121.5° | 120.0° |
| C38 | N40 | H401 | 119.3° | 120.0° |
| N40 | C41 | C42 | 115.7° | 109.5° |
| C41 | N40 | H401 | 119.3° | 120.0° |
| N40 | C41 | H411 | 107.9° | 109.5° |
| N40 | C41 | H412 | 107.9° | 109.4° |
| C41 | C42 | C43 | 114.0° | 109.4° |
| C42 | C41 | H411 | 107.9° | 109.5° |
| C42 | C41 | H412 | 107.9° | 109.5° |
| C41 | C42 | H421 | 108.3° | 109.5° |
| C41 | C42 | H422 | 108.3° | 109.4° |
| C42 | C43 | O44 | 119.8° | 120.1° |
| C42 | C43 | N45 | 121.6° | 120.0° |
| C43 | C42 | H421 | 108.3° | 109.5° |
| C43 | C42 | H422 | 108.4° | 109.5° |
| O44 | C43 | N45 | 118.6° | 120.0° |
| C43 | N45 | C46 | 120.3° | 120.0° |
| C43 | N45 | H451 | 119.9° | 120.0° |
| N45 | C46 | C47 | 110.3° | 109.5° |
| C46 | N45 | H451 | 119.8° | 120.0° |
| N45 | C46 | H461 | 109.3° | 109.5° |
| N45 | C46 | H462 | 109.3° | 109.5° |
| C46 | C47 | S48 | 110.7° | 109.5° |
| C47 | C46 | H461 | 109.3° | 109.5° |
| C47 | C46 | H462 | 109.3° | 109.4° |
| C46 | C47 | H471 | 109.2° | 109.5° |
| C46 | C47 | H472 | 109.2° | 109.5° |
| C47 | S48 | S49 | 101.1° | 103.0° |
| S48 | C47 | H471 | 109.1° | 109.5° |
| S48 | C47 | H472 | 109.2° | 109.4° |
| S48 | S49 | C50 | 106.2° | 103.0° |
| S49 | C50 | C51 | 110.1° | 109.5° |
| S49 | C50 | H501 | 109.3° | 109.5° |
| S49 | C50 | H502 | 109.3° | 109.5° |
| C50 | C51 | N52 | 108.6° | 109.4° |
| C51 | C50 | H501 | 109.3° | 109.5° |
| C51 | C50 | H502 | 109.3° | 109.5° |
| C50 | C51 | H511 | 109.7° | 109.5° |
| C50 | C51 | H512 | 109.7° | 109.4° |
| C51 | N52 | C53 | 120.8° | 119.9° |
| N52 | C51 | H511 | 109.7° | 109.5° |
| N52 | C51 | H512 | 109.7° | 109.5° |
| C51 | N52 | H521 | 119.6° | 120.0° |
| N52 | C53 | O54 | 118.7° | 120.0° |
| N52 | C53 | C55 | 117.8° | 120.0° |
| C53 | N52 | H521 | 119.6° | 120.0° |
| O54 | C53 | C55 | 123.5° | 120.0° |
| C53 | C55 | C56 | 118.7° | 109.5° |
| C53 | C55 | H551 | 107.1° | 109.5° |
| C53 | C55 | H552 | 107.1° | 109.4° |
| C55 | C56 | N57 | 108.2° | 109.5° |
| C56 | C55 | H551 | 107.1° | 109.5° |
| C56 | C55 | H552 | 107.1° | 109.5° |
| C55 | C56 | H561 | 109.8° | 109.6° |
| C55 | C56 | H562 | 109.8° | 109.5° |
| C56 | N57 | C58 | 126.9° | 120.0° |
| N57 | C56 | H561 | 109.8° | 109.4° |
| N57 | C56 | H562 | 109.8° | 109.4° |
| C56 | N57 | H571 | 116.6° | 120.0° |
| N57 | C58 | O59 | 116.4° | 120.0° |
| N57 | C58 | C60 | 127.0° | 120.0° |
| C58 | N57 | H571 | 116.5° | 120.0° |
| O59 | C58 | C60 | 116.6° | 120.0° |
| C58 | C60 | O61 | 112.2° | 109.5° |
| C58 | C60 | C62 | 111.9° | 109.5° |
| C58 | C60 | H601 | 106.6° | 109.5° |
| O61 | C60 | C62 | 110.6° | 109.5° |
| O61 | C60 | H601 | 108.6° | 109.4° |
| C60 | O61 | H611 | 109.5° | 114.0° |
| C60 | C62 | C63 | 113.6° | 109.5° |
| C60 | C62 | C64 | 110.1° | 109.5° |
| C60 | C62 | C65 | 107.8° | 109.5° |
| C62 | C60 | H601 | 106.7° | 109.5° |
| C63 | C62 | C64 | 108.6° | 109.5° |
| C63 | C62 | C65 | 106.0° | 109.4° |
| C62 | C63 | H631 | 109.5° | 109.5° |
| C62 | C63 | H632 | 109.4° | 109.5° |
| C62 | C63 | H633 | 109.5° | 109.5° |
| C64 | C62 | C65 | 110.6° | 109.4° |
| C62 | C64 | H641 | 109.5° | 109.5° |
| C62 | C64 | H642 | 109.4° | 109.5° |
| C62 | C64 | H643 | 109.5° | 109.4° |
| C62 | C65 | O66 | 108.7° | 109.5° |
| C62 | C65 | H651 | 109.7° | 109.4° |
| C62 | C65 | H652 | 109.7° | 109.5° |
| C65 | O66 | P67 | 118.8° | 123.0° |
| O66 | C65 | H651 | 109.6° | 109.5° |
| O66 | C65 | H652 | 109.7° | 109.5° |
| O66 | P67 | O68 | 111.2° | 109.5° |
| O66 | P67 | O69 | 107.4° | 109.5° |
| O66 | P67 | O70 | 108.1° | 109.4° |
| O68 | P67 | O69 | 110.5° | 109.5° |
| O68 | P67 | O70 | 109.1° | 109.5° |
| O69 | P67 | O70 | 110.6° | 109.4° |
| P67 | O69 | H7 | 109.5° | 114.0° |
| P67 | O70 | P71 | 122.1° | 134.0° |
| O70 | P71 | O72 | 108.9° | 109.5° |
| O70 | P71 | O73 | 109.3° | 109.5° |
| O70 | P71 | O74 | 110.1° | 109.5° |
| O72 | P71 | O73 | 110.9° | 109.4° |
| O72 | P71 | O74 | 109.0° | 109.5° |
| O73 | P71 | O74 | 108.5° | 109.4° |
| P71 | O73 | H8 | 109.5° | 114.0° |
| P71 | O74 | C75 | 119.0° | 123.0° |
| O74 | C75 | C76 | 110.3° | 109.5° |
| O74 | C75 | H751 | 109.3° | 109.4° |
| O74 | C75 | H752 | 109.3° | 109.5° |
| C75 | C76 | O77 | 113.1° | 109.9° |
| C75 | C76 | C81 | 111.7° | 109.9° |
| C76 | C75 | H751 | 109.3° | 109.5° |
| C76 | C75 | H752 | 109.2° | 109.5° |
| C75 | C76 | H761 | 111.1° | 109.9° |
| O77 | C76 | C81 | 103.6° | 107.3° |
| C76 | O77 | C78 | 100.0° | 107.0° |
| O77 | C76 | H761 | 108.3° | 109.9° |
| C76 | C81 | C79 | 103.4° | 104.2° |
| C76 | C81 | O82 | 109.7° | 110.5° |
| C81 | C76 | H761 | 108.6° | 110.0° |
| C76 | C81 | H811 | 109.5° | 110.5° |
| O77 | C78 | C79 | 99.9° | 103.5° |
| O77 | C78 | N87 | 114.3° | 110.6° |
| O77 | C78 | H781 | 112.3° | 110.6° |
| C79 | C78 | N87 | 114.1° | 110.7° |
| C78 | C79 | O80 | 111.0° | 110.9° |
| C78 | C79 | C81 | 101.9° | 102.1° |
| C79 | C78 | H781 | 106.7° | 110.6° |
| C78 | C79 | H791 | 107.8° | 110.9° |
| C78 | N87 | C88 | 124.2° | 126.3° |
| C78 | N87 | C96 | 128.2° | 126.3° |
| N87 | C78 | H781 | 109.1° | 110.7° |
| O80 | C79 | C81 | 111.4° | 110.9° |
| O80 | C79 | H791 | 110.8° | 110.8° |
| C79 | O80 | H801 | 109.5° | 114.0° |
| C79 | C81 | O82 | 110.4° | 110.5° |
| C81 | C79 | H791 | 113.6° | 111.0° |
| C79 | C81 | H811 | 114.1° | 110.5° |
| C81 | O82 | P83 | 120.0° | 123.0° |
| O82 | C81 | H811 | 109.6° | 110.5° |
| O82 | P83 | O84 | 109.9° | 109.5° |
| O82 | P83 | O85 | 109.6° | 109.5° |
| O82 | P83 | O86 | 109.9° | 109.4° |
| O84 | P83 | O85 | 108.7° | 109.5° |
| O84 | P83 | O86 | 109.4° | 109.5° |
| O85 | P83 | O86 | 109.3° | 109.5° |
| P83 | O85 | H9 | 109.5° | 114.0° |
| P83 | O86 | H10 | 109.5° | 114.0° |
| C88 | N87 | C96 | 107.6° | 107.4° |
| N87 | C88 | N89 | 110.6° | 110.0° |
| N87 | C88 | H881 | 124.7° | 125.0° |
| N87 | C96 | C90 | 106.7° | 106.0° |
| N87 | C96 | N95 | 134.0° | 134.9° |
| C88 | N89 | C90 | 107.3° | 109.5° |
| N89 | C88 | H881 | 124.7° | 125.0° |
| N89 | C90 | C91 | 133.9° | 134.7° |
| N89 | C90 | C96 | 107.8° | 107.1° |
| C91 | C90 | C96 | 118.3° | 118.2° |
| C90 | C91 | N92 | 120.2° | 120.8° |
| C90 | C91 | N93 | 119.4° | 118.5° |
| C90 | C96 | N95 | 119.3° | 119.1° |
| N92 | C91 | N93 | 120.4° | 120.7° |
| C91 | N92 | H921 | 109.5° | 120.0° |
| C91 | N92 | H922 | 109.5° | 120.0° |
| C91 | N93 | C94 | 120.8° | 121.2° |
| N93 | C94 | N95 | 121.6° | 122.5° |
| N93 | C94 | H941 | 119.2° | 118.7° |
| C94 | N95 | C96 | 120.7° | 120.6° |
| N95 | C94 | H941 | 119.2° | 118.8° |
| H151 | C15 | O16 | 1.8° | 110.3° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H311 | N31 | H312 | 109.5° | 120.0° |
| H411 | C41 | H412 | 109.5° | 109.4° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.4° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H501 | C50 | H502 | 109.5° | 109.4° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H551 | C55 | H552 | 109.5° | 109.5° |
| H561 | C56 | H562 | 109.5° | 109.4° |
| H631 | C63 | H632 | 109.5° | 109.5° |
| H631 | C63 | H633 | 109.5° | 109.5° |
| H632 | C63 | H633 | 109.5° | 109.5° |
| H641 | C64 | H642 | 109.5° | 109.5° |
| H641 | C64 | H643 | 109.4° | 109.4° |
| H642 | C64 | H643 | 109.5° | 109.5° |
| H651 | C65 | H652 | 109.5° | 109.5° |
| H751 | C75 | H752 | 109.5° | 109.4° |
| H921 | N92 | H922 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C15 | C14 | H151 | 67.0° | 122.3° |
| C20 | C15 | C14 | O16 | 141.1° | 115.4° |
| C20 | C15 | O16 | C17 | 105.2° | 40.5° |
| C15 | C20 | C18 | C17 | 34.7° | 0.0° |
| C15 | C20 | C18 | O21 | 146.5° | 118.7° |
| C15 | C20 | C18 | H201 | 104.9° | 118.7° |
| C15 | C20 | O21 | H201 | 93.8° | 122.7° |
| C20 | C15 | C14 | O13 | 125.3° | 178.2° |
| C15 | C20 | C18 | O19 | 152.9° | 118.7° |
| C15 | C20 | O21 | P22 | 79.7° | 123.9° |
| C20 | C15 | H151 | O16 | 72.4° | 115.4° |
| C20 | C15 | C14 | H141 | 129.2° | 61.9° |
| C20 | C15 | C14 | H142 | 19.7° | 58.1° |
| C15 | C20 | C18 | H181 | 81.8° | 118.6° |
| C14 | C15 | O16 | C17 | 112.8° | 159.4° |
| C14 | C15 | C20 | C18 | 14.4° | 142.8° |
| C14 | C15 | C20 | O21 | 161.9° | 98.5° |
| C15 | C14 | O13 | P10 | 24.0° | 180.0° |
| C15 | C14 | O13 | H141 | 105.6° | 120.0° |
| C15 | C14 | O13 | H142 | 105.5° | 120.0° |
| C14 | C15 | H151 | O16 | 56.5° | 122.3° |
| C14 | C15 | C20 | H201 | 94.7° | 24.1° |
| C15 | C14 | H141 | H142 | 152.4° | 120.0° |
| O16 | C17 | C18 | N26 | 117.1° | 118.8° |
| O16 | C17 | C18 | H171 | 119.4° | 118.8° |
| O16 | C17 | N26 | H171 | 123.2° | 122.3° |
| O16 | C17 | C18 | C20 | 29.8° | 24.0° |
| O16 | C17 | C18 | O19 | 148.3° | 142.6° |
| O16 | C17 | N26 | C27 | 113.3° | 23.6° |
| O16 | C17 | N26 | C35 | 64.4° | 156.8° |
| C17 | O16 | C15 | H151 | 63.3° | 78.3° |
| O16 | C17 | C18 | H181 | 87.0° | 94.7° |
| C18 | C17 | N26 | H171 | 122.7° | 122.3° |
| C17 | C18 | C20 | O19 | 118.2° | 118.6° |
| C17 | C18 | C20 | H181 | 116.5° | 118.7° |
| C17 | C18 | C20 | O21 | 111.8° | 118.7° |
| C17 | C18 | O19 | H181 | 122.2° | 122.7° |
| C18 | C17 | N26 | C27 | 132.7° | 91.8° |
| C18 | C17 | N26 | C35 | 49.7° | 87.9° |
| C17 | C18 | C20 | H201 | 139.5° | 118.8° |
| C17 | C18 | O19 | H191 | 180.0° | 61.4° |
| C18 | C17 | O16 | C15 | 125.6° | 40.5° |
| N26 | C17 | C18 | C20 | 146.9° | 142.8° |
| N26 | C17 | C18 | O19 | 94.6° | 98.6° |
| C17 | N26 | C27 | C35 | 178.0° | 179.7° |
| C17 | N26 | C27 | N28 | 178.9° | 180.0° |
| C17 | N26 | C35 | C29 | 178.8° | 179.9° |
| C17 | N26 | C35 | N34 | 2.1° | 0.8° |
| N26 | C17 | C18 | H181 | 30.2° | 24.1° |
| C17 | N26 | C27 | H271 | 1.1° | 0.0° |
| N26 | C17 | O16 | C15 | 112.0° | 159.3° |
| C18 | C20 | O21 | H201 | 108.1° | 122.6° |
| C20 | C18 | O19 | H181 | 122.9° | 122.7° |
| C18 | C20 | O21 | P22 | 122.1° | 121.4° |
| C18 | C20 | C15 | H151 | 82.6° | 94.9° |
| C20 | C18 | C17 | H171 | 89.7° | 94.8° |
| C20 | C18 | O19 | H191 | 65.1° | 176.1° |
| C18 | C20 | C15 | O16 | 16.9° | 23.9° |
| O21 | C20 | C18 | O19 | 6.4° | 0.0° |
| C20 | O21 | P22 | O23 | 57.5° | 55.0° |
| C20 | O21 | P22 | O24 | 62.8° | 175.0° |
| C20 | O21 | P22 | O25 | 177.3° | 65.0° |
| O21 | C20 | C15 | H151 | 64.8° | 23.8° |
| O21 | C20 | C18 | H181 | 131.7° | 122.7° |
| O21 | C20 | C15 | O16 | 130.5° | 142.6° |
| C01 | C02 | C03 | C04 | 118.0° | 120.0° |
| C01 | C02 | C03 | C36 | 122.1° | 120.0° |
| C01 | C02 | C04 | C36 | 121.3° | 120.0° |
| C01 | C02 | C04 | O05 | 169.5° | 60.0° |
| C01 | C02 | C36 | O37 | 73.0° | 173.3° |
| C01 | C02 | C36 | C38 | 45.6° | 66.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 180.0° | 64.1° |
| C01 | C02 | C03 | H032 | 60.0° | 175.9° |
| C01 | C02 | C03 | H033 | 60.0° | 55.9° |
| C01 | C02 | C04 | H041 | 70.5° | 60.0° |
| C01 | C02 | C04 | H042 | 49.5° | 180.0° |
| C01 | C02 | C36 | H361 | 165.0° | 53.3° |
| C03 | C02 | C04 | C36 | 119.9° | 120.0° |
| C03 | C02 | C04 | O05 | 71.7° | 60.0° |
| C03 | C02 | C36 | O37 | 166.4° | 53.2° |
| C03 | C02 | C36 | C38 | 75.0° | 173.3° |
| C03 | C02 | C01 | H011 | 180.0° | 64.4° |
| C03 | C02 | C01 | H012 | 60.0° | 175.7° |
| C03 | C02 | C01 | H013 | 60.0° | 55.6° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 48.4° | 180.0° |
| C03 | C02 | C04 | H042 | 168.3° | 60.0° |
| C03 | C02 | C36 | H361 | 44.4° | 66.7° |
| C02 | C04 | O05 | H041 | 120.0° | 120.0° |
| C02 | C04 | O05 | H042 | 120.0° | 120.0° |
| C02 | C04 | O05 | P06 | 159.9° | 180.0° |
| C04 | C02 | C36 | O37 | 46.0° | 66.7° |
| C04 | C02 | C36 | C38 | 164.5° | 53.3° |
| C04 | C02 | C01 | H011 | 60.5° | 175.6° |
| C04 | C02 | C01 | H012 | 59.5° | 55.7° |
| C04 | C02 | C01 | H013 | 179.4° | 64.4° |
| C04 | C02 | C03 | H031 | 62.0° | 55.9° |
| C04 | C02 | C03 | H032 | 178.0° | 64.1° |
| C04 | C02 | C03 | H033 | 58.0° | 175.9° |
| C02 | C04 | H041 | H042 | 120.0° | 120.0° |
| C04 | C02 | C36 | H361 | 76.0° | 173.3° |
| C36 | C02 | C04 | O05 | 48.2° | 180.0° |
| C02 | C36 | O37 | C38 | 119.4° | 120.0° |
| C02 | C36 | O37 | H361 | 120.7° | 120.0° |
| C02 | C36 | C38 | H361 | 119.2° | 120.0° |
| C02 | C36 | C38 | O39 | 65.6° | 110.8° |
| C02 | C36 | C38 | N40 | 114.3° | 69.2° |
| C36 | C02 | C01 | H011 | 59.3° | 55.7° |
| C36 | C02 | C01 | H012 | 179.3° | 64.3° |
| C36 | C02 | C01 | H013 | 60.7° | 175.6° |
| C36 | C02 | C03 | H031 | 57.8° | 175.9° |
| C36 | C02 | C03 | H032 | 62.2° | 55.9° |
| C36 | C02 | C03 | H033 | 177.9° | 64.1° |
| C36 | C02 | C04 | H041 | 168.2° | 60.0° |
| C36 | C02 | C04 | H042 | 71.8° | 60.0° |
| C02 | C36 | O37 | H371 | 180.0° | 60.1° |
| C04 | O05 | P06 | O07 | 165.8° | 55.0° |
| C04 | O05 | P06 | O08 | 73.0° | 65.0° |
| C04 | O05 | P06 | O09 | 45.1° | 175.0° |
| O05 | C04 | H041 | H042 | 120.0° | 120.0° |
| O05 | P06 | O07 | O08 | 121.2° | 120.0° |
| O05 | P06 | O07 | O09 | 118.8° | 120.0° |
| O05 | P06 | O08 | O09 | 117.3° | 120.0° |
| O05 | P06 | O09 | P10 | 113.1° | 160.0° |
| P06 | O05 | C04 | H041 | 39.8° | 60.0° |
| P06 | O05 | C04 | H042 | 80.2° | 60.0° |
| O05 | P06 | O08 | H2 | 121.7° | 60.0° |
| O07 | P06 | O08 | O09 | 121.0° | 120.0° |
| O07 | P06 | O09 | P10 | 7.6° | 40.0° |
| O07 | P06 | O08 | H2 | 0.0° | 180.0° |
| O08 | P06 | O09 | P10 | 128.2° | 80.0° |
| P06 | O09 | P10 | O11 | 168.6° | 45.0° |
| P06 | O09 | P10 | O12 | 50.2° | 75.1° |
| P06 | O09 | P10 | O13 | 71.2° | 165.0° |
| O09 | P06 | O08 | H2 | 121.0° | 60.0° |
| O09 | P10 | O11 | O12 | 119.7° | 120.0° |
| O09 | P10 | O11 | O13 | 118.1° | 120.0° |
| O09 | P10 | O12 | O13 | 119.7° | 120.0° |
| O09 | P10 | O13 | C14 | 61.6° | 175.0° |
| O09 | P10 | O12 | H3 | 117.9° | 59.9° |
| O11 | P10 | O12 | O13 | 122.5° | 119.9° |
| O11 | P10 | O13 | C14 | 56.3° | 55.0° |
| O11 | P10 | O12 | H3 | 0.0° | 180.0° |
| O12 | P10 | O13 | C14 | 177.1° | 65.0° |
| O13 | P10 | O12 | H3 | 122.5° | 60.1° |
| P10 | O13 | C14 | H141 | 129.6° | 60.0° |
| P10 | O13 | C14 | H142 | 81.5° | 60.0° |
| O13 | C14 | C15 | H151 | 58.2° | 55.8° |
| O13 | C14 | H141 | H142 | 152.3° | 120.0° |
| O13 | C14 | C15 | O16 | 15.8° | 66.4° |
| O19 | C18 | C17 | H171 | 28.9° | 23.8° |
| O19 | C18 | C20 | H201 | 102.2° | 122.6° |
| O21 | P22 | O23 | O24 | 120.2° | 120.0° |
| O21 | P22 | O23 | O25 | 119.8° | 120.0° |
| O21 | P22 | O24 | O25 | 119.6° | 120.0° |
| P22 | O21 | C20 | H201 | 14.1° | 1.2° |
| O21 | P22 | O24 | H5 | 120.6° | 179.9° |
| O21 | P22 | O25 | H6 | 120.3° | 60.0° |
| O23 | P22 | O24 | O25 | 119.8° | 120.0° |
| O23 | P22 | O24 | H5 | 0.0° | 60.1° |
| O23 | P22 | O25 | H6 | 0.0° | 180.0° |
| O24 | P22 | O25 | H6 | 120.0° | 60.0° |
| O25 | P22 | O24 | H5 | 119.8° | 60.0° |
| N26 | C27 | N28 | H271 | 180.0° | 180.0° |
| N26 | C27 | N28 | C29 | 0.6° | 0.0° |
| C27 | N26 | C35 | C29 | 0.8° | 0.4° |
| C27 | N26 | C35 | N34 | 179.9° | 179.5° |
| C27 | N26 | C17 | H171 | 10.0° | 145.9° |
| C35 | N26 | C27 | N28 | 0.9° | 0.3° |
| N26 | C35 | C29 | N28 | 0.5° | 0.4° |
| N26 | C35 | C29 | C30 | 179.8° | 179.8° |
| N26 | C35 | C29 | N34 | 179.2° | 179.3° |
| N26 | C35 | N34 | C33 | 179.3° | 179.6° |
| C35 | N26 | C17 | H171 | 172.4° | 34.4° |
| C35 | N26 | C27 | H271 | 179.2° | 179.7° |
| C27 | N28 | C29 | C30 | 179.6° | 179.9° |
| C27 | N28 | C29 | C35 | 0.1° | 0.3° |
| N28 | C29 | C30 | C35 | 179.7° | 179.6° |
| N28 | C29 | C30 | N31 | 0.2° | 0.1° |
| N28 | C29 | C30 | N32 | 180.0° | 180.0° |
| N28 | C29 | C35 | N34 | 179.7° | 179.7° |
| C29 | N28 | C27 | H271 | 179.4° | 180.0° |
| C29 | C30 | N31 | N32 | 179.8° | 180.0° |
| C29 | C30 | N32 | C33 | 0.2° | 0.0° |
| C30 | C29 | C35 | N34 | 0.6° | 0.6° |
| C29 | C30 | N31 | H311 | 179.8° | 0.0° |
| C29 | C30 | N31 | H312 | 59.8° | 179.9° |
| C35 | C29 | C30 | N31 | 179.9° | 179.7° |
| C35 | C29 | C30 | N32 | 0.3° | 0.3° |
| C29 | C35 | N34 | C33 | 0.3° | 0.6° |
| N31 | C30 | N32 | C33 | 179.6° | 180.0° |
| C30 | N31 | H311 | H312 | 120.0° | 179.9° |
| C30 | N32 | C33 | N34 | 0.5° | 0.0° |
| N32 | C30 | N31 | H311 | 0.0° | 180.0° |
| N32 | C30 | N31 | H312 | 120.0° | 0.1° |
| C30 | N32 | C33 | H331 | 179.6° | 180.0° |
| N32 | C33 | N34 | H331 | 180.0° | 180.0° |
| N32 | C33 | N34 | C35 | 0.2° | 0.3° |
| C35 | N34 | C33 | H331 | 179.8° | 179.7° |
| O37 | C36 | C38 | H361 | 121.0° | 120.0° |
| O37 | C36 | C38 | O39 | 174.6° | 9.3° |
| O37 | C36 | C38 | N40 | 5.6° | 170.8° |
| C36 | C38 | O39 | N40 | 179.8° | 180.0° |
| C36 | C38 | N40 | C41 | 178.6° | 175.6° |
| C38 | C36 | O37 | H371 | 60.6° | 59.9° |
| C36 | C38 | N40 | H401 | 1.4° | 4.5° |
| O39 | C38 | N40 | C41 | 1.2° | 4.4° |
| O39 | C38 | C36 | H361 | 53.6° | 129.3° |
| O39 | C38 | N40 | H401 | 178.8° | 175.5° |
| C38 | N40 | C41 | H401 | 180.0° | 179.9° |
| C38 | N40 | C41 | C42 | 56.5° | 180.0° |
| N40 | C38 | C36 | H361 | 126.6° | 50.8° |
| C38 | N40 | C41 | H411 | 177.5° | 59.9° |
| C38 | N40 | C41 | H412 | 64.4° | 60.0° |
| N40 | C41 | C42 | H411 | 120.9° | 120.0° |
| N40 | C41 | C42 | H412 | 120.9° | 120.0° |
| N40 | C41 | C42 | C43 | 165.3° | 180.0° |
| N40 | C41 | H411 | H412 | 117.1° | 119.9° |
| N40 | C41 | C42 | H421 | 44.6° | 60.0° |
| N40 | C41 | C42 | H422 | 74.0° | 60.1° |
| C41 | C42 | C43 | H421 | 120.7° | 120.0° |
| C41 | C42 | C43 | H422 | 120.7° | 119.9° |
| C41 | C42 | C43 | O44 | 97.0° | 0.0° |
| C41 | C42 | C43 | N45 | 81.6° | 180.0° |
| C42 | C41 | N40 | H401 | 123.5° | 0.1° |
| C42 | C41 | H411 | H412 | 117.2° | 120.0° |
| C41 | C42 | H421 | H422 | 117.9° | 120.0° |
| C42 | C43 | O44 | N45 | 178.6° | 180.0° |
| C42 | C43 | N45 | C46 | 1.2° | 180.0° |
| C43 | C42 | C41 | H411 | 73.8° | 60.0° |
| C43 | C42 | C41 | H412 | 44.4° | 60.0° |
| C43 | C42 | H421 | H422 | 118.0° | 120.1° |
| C42 | C43 | N45 | H451 | 178.7° | 0.0° |
| O44 | C43 | N45 | C46 | 179.8° | 0.0° |
| O44 | C43 | C42 | H421 | 23.6° | 120.0° |
| O44 | C43 | C42 | H422 | 142.3° | 119.9° |
| O44 | C43 | N45 | H451 | 0.1° | 180.0° |
| C43 | N45 | C46 | H451 | 180.0° | 179.9° |
| C43 | N45 | C46 | C47 | 148.3° | 180.0° |
| N45 | C43 | C42 | H421 | 157.8° | 60.0° |
| N45 | C43 | C42 | H422 | 39.1° | 60.1° |
| C43 | N45 | C46 | H461 | 91.5° | 60.0° |
| C43 | N45 | C46 | H462 | 28.2° | 60.0° |
| N45 | C46 | C47 | H461 | 120.1° | 120.1° |
| N45 | C46 | C47 | H462 | 120.1° | 120.0° |
| N45 | C46 | C47 | S48 | 3.5° | 180.0° |
| N45 | C46 | H461 | H462 | 119.6° | 120.0° |
| N45 | C46 | C47 | H471 | 116.7° | 59.9° |
| N45 | C46 | C47 | H472 | 123.7° | 60.1° |
| C46 | C47 | S48 | H471 | 120.2° | 120.1° |
| C46 | C47 | S48 | H472 | 120.2° | 120.0° |
| C46 | C47 | S48 | S49 | 158.5° | 70.0° |
| C47 | C46 | N45 | H451 | 31.6° | 0.1° |
| C47 | C46 | H461 | H462 | 119.6° | 119.9° |
| C46 | C47 | H471 | H472 | 119.4° | 120.0° |
| C47 | S48 | S49 | C50 | 21.4° | 85.0° |
| S48 | C47 | C46 | H461 | 123.6° | 59.9° |
| S48 | C47 | C46 | H462 | 116.6° | 60.0° |
| S48 | C47 | H471 | H472 | 119.4° | 119.9° |
| S48 | S49 | C50 | C51 | 158.1° | 70.0° |
| S49 | S48 | C47 | H471 | 38.3° | 50.1° |
| S49 | S48 | C47 | H472 | 81.3° | 170.0° |
| S48 | S49 | C50 | H501 | 81.8° | 170.0° |
| S48 | S49 | C50 | H502 | 38.1° | 50.0° |
| S49 | C50 | C51 | H501 | 120.1° | 120.0° |
| S49 | C50 | C51 | H502 | 120.1° | 120.0° |
| S49 | C50 | C51 | N52 | 65.2° | 180.0° |
| S49 | C50 | H501 | H502 | 119.7° | 120.0° |
| S49 | C50 | C51 | H511 | 174.9° | 60.0° |
| S49 | C50 | C51 | H512 | 54.6° | 60.0° |
| C50 | C51 | N52 | H511 | 119.9° | 120.0° |
| C50 | C51 | N52 | H512 | 119.9° | 119.9° |
| C50 | C51 | N52 | C53 | 143.6° | 180.0° |
| C51 | C50 | H501 | H502 | 119.7° | 120.0° |
| C50 | C51 | H511 | H512 | 120.4° | 120.0° |
| C50 | C51 | N52 | H521 | 36.4° | 0.0° |
| C51 | N52 | C53 | H521 | 180.0° | 180.0° |
| C51 | N52 | C53 | O54 | 0.6° | 0.0° |
| C51 | N52 | C53 | C55 | 179.4° | 180.0° |
| N52 | C51 | C50 | H501 | 54.9° | 60.0° |
| N52 | C51 | C50 | H502 | 174.6° | 60.0° |
| N52 | C51 | H511 | H512 | 120.4° | 120.0° |
| N52 | C53 | O54 | C55 | 178.8° | 179.9° |
| N52 | C53 | C55 | C56 | 144.2° | 180.0° |
| C53 | N52 | C51 | H511 | 96.5° | 60.0° |
| C53 | N52 | C51 | H512 | 23.7° | 60.1° |
| N52 | C53 | C55 | H551 | 94.5° | 60.0° |
| N52 | C53 | C55 | H552 | 22.9° | 60.0° |
| O54 | C53 | C55 | C56 | 37.0° | 0.1° |
| O54 | C53 | N52 | H521 | 179.4° | 180.0° |
| O54 | C53 | C55 | H551 | 84.3° | 120.0° |
| O54 | C53 | C55 | H552 | 158.3° | 120.0° |
| C53 | C55 | C56 | H551 | 121.3° | 120.1° |
| C53 | C55 | C56 | H552 | 121.3° | 119.9° |
| C53 | C55 | C56 | N57 | 95.4° | 180.0° |
| C55 | C53 | N52 | H521 | 0.6° | 0.0° |
| C53 | C55 | H551 | H552 | 115.8° | 120.0° |
| C53 | C55 | C56 | H561 | 144.8° | 59.9° |
| C53 | C55 | C56 | H562 | 24.4° | 60.1° |
| C55 | C56 | N57 | H561 | 119.8° | 120.1° |
| C55 | C56 | N57 | H562 | 119.8° | 120.0° |
| C55 | C56 | N57 | C58 | 115.7° | 179.9° |
| C56 | C55 | H551 | H552 | 115.8° | 120.0° |
| C55 | C56 | H561 | H562 | 120.6° | 120.0° |
| C55 | C56 | N57 | H571 | 64.3° | 0.0° |
| C56 | N57 | C58 | H571 | 180.0° | 180.0° |
| C56 | N57 | C58 | O59 | 179.9° | 5.1° |
| C56 | N57 | C58 | C60 | 0.6° | 174.8° |
| N57 | C56 | C55 | H551 | 25.8° | 60.0° |
| N57 | C56 | C55 | H552 | 143.2° | 60.0° |
| N57 | C56 | H561 | H562 | 120.6° | 119.9° |
| N57 | C58 | O59 | C60 | 179.5° | 180.0° |
| N57 | C58 | C60 | O61 | 36.7° | 7.0° |
| N57 | C58 | C60 | C62 | 88.3° | 113.1° |
| C58 | N57 | C56 | H561 | 4.1° | 60.0° |
| C58 | N57 | C56 | H562 | 124.5° | 59.9° |
| N57 | C58 | C60 | H601 | 155.4° | 126.9° |
| O59 | C58 | C60 | O61 | 142.8° | 173.0° |
| O59 | C58 | C60 | C62 | 92.3° | 66.9° |
| O59 | C58 | N57 | H571 | 0.1° | 174.9° |
| O59 | C58 | C60 | H601 | 24.0° | 53.0° |
| C58 | C60 | O61 | C62 | 125.6° | 120.0° |
| C58 | C60 | O61 | H601 | 117.6° | 120.0° |
| C58 | C60 | C62 | H601 | 116.2° | 120.0° |
| C58 | C60 | C62 | C63 | 12.2° | 63.7° |
| C58 | C60 | C62 | C64 | 109.8° | 56.3° |
| C58 | C60 | C62 | C65 | 129.4° | 176.3° |
| C60 | C58 | N57 | H571 | 179.4° | 5.2° |
| C58 | C60 | O61 | H611 | 180.0° | 60.0° |
| O61 | C60 | C62 | H601 | 118.0° | 119.9° |
| O61 | C60 | C62 | C63 | 138.1° | 176.3° |
| O61 | C60 | C62 | C64 | 16.0° | 63.7° |
| O61 | C60 | C62 | C65 | 104.8° | 56.2° |
| C60 | C62 | C63 | C64 | 122.8° | 120.0° |
| C60 | C62 | C63 | C65 | 118.2° | 120.0° |
| C60 | C62 | C64 | C65 | 119.1° | 120.0° |
| C60 | C62 | C65 | O66 | 46.1° | 180.0° |
| C62 | C60 | O61 | H611 | 54.4° | 60.1° |
| C60 | C62 | C63 | H631 | 180.0° | 67.9° |
| C60 | C62 | C63 | H632 | 60.0° | 172.1° |
| C60 | C62 | C63 | H633 | 60.0° | 52.1° |
| C60 | C62 | C64 | H641 | 180.0° | 59.9° |
| C60 | C62 | C64 | H642 | 60.0° | 180.0° |
| C60 | C62 | C64 | H643 | 60.0° | 60.0° |
| C60 | C62 | C65 | H651 | 73.7° | 60.0° |
| C60 | C62 | C65 | H652 | 166.0° | 60.0° |
| C63 | C62 | C64 | C65 | 116.0° | 120.0° |
| C63 | C62 | C65 | O66 | 168.1° | 60.0° |
| C63 | C62 | C60 | H601 | 104.0° | 56.3° |
| C62 | C63 | H631 | H632 | 120.0° | 120.0° |
| C62 | C63 | H631 | H633 | 120.0° | 120.0° |
| C62 | C63 | H632 | H633 | 120.0° | 120.0° |
| C63 | C62 | C64 | H641 | 55.1° | 180.0° |
| C63 | C62 | C64 | H642 | 65.0° | 59.9° |
| C63 | C62 | C64 | H643 | 175.0° | 60.0° |
| C63 | C62 | C65 | H651 | 48.2° | 180.0° |
| C63 | C62 | C65 | H652 | 72.0° | 60.0° |
| C64 | C62 | C65 | O66 | 74.3° | 60.0° |
| C64 | C62 | C60 | H601 | 134.0° | 176.3° |
| C64 | C62 | C63 | H631 | 57.2° | 52.1° |
| C64 | C62 | C63 | H632 | 177.2° | 67.9° |
| C64 | C62 | C63 | H633 | 62.9° | 172.1° |
| C62 | C64 | H641 | H642 | 120.0° | 120.1° |
| C62 | C64 | H641 | H643 | 120.0° | 119.9° |
| C62 | C64 | H642 | H643 | 120.0° | 119.9° |
| C64 | C62 | C65 | H651 | 165.8° | 60.0° |
| C64 | C62 | C65 | H652 | 45.6° | 180.0° |
| C62 | C65 | O66 | H651 | 119.9° | 119.9° |
| C62 | C65 | O66 | H652 | 119.9° | 120.0° |
| C62 | C65 | O66 | P67 | 137.9° | 180.0° |
| C65 | C62 | C60 | H601 | 13.2° | 63.7° |
| C65 | C62 | C63 | H631 | 61.8° | 172.1° |
| C65 | C62 | C63 | H632 | 58.3° | 52.1° |
| C65 | C62 | C63 | H633 | 178.2° | 68.0° |
| C65 | C62 | C64 | H641 | 60.9° | 60.1° |
| C65 | C62 | C64 | H642 | 179.1° | 60.0° |
| C65 | C62 | C64 | H643 | 59.1° | 180.0° |
| C62 | C65 | H651 | H652 | 120.4° | 120.0° |
| C65 | O66 | P67 | O68 | 37.2° | 54.9° |
| C65 | O66 | P67 | O69 | 158.2° | 65.1° |
| C65 | O66 | P67 | O70 | 82.5° | 175.0° |
| O66 | C65 | H651 | H652 | 120.3° | 120.0° |
| O66 | P67 | O68 | O69 | 119.2° | 120.0° |
| O66 | P67 | O68 | O70 | 119.1° | 120.0° |
| O66 | P67 | O69 | O70 | 117.7° | 119.9° |
| O66 | P67 | O70 | P71 | 53.4° | 160.0° |
| P67 | O66 | C65 | H651 | 18.1° | 60.1° |
| P67 | O66 | C65 | H652 | 102.2° | 60.0° |
| O66 | P67 | O69 | H7 | 121.4° | 59.9° |
| O68 | P67 | O69 | O70 | 120.9° | 120.0° |
| O68 | P67 | O70 | P71 | 174.4° | 40.0° |
| O68 | P67 | O69 | H7 | 0.0° | 180.0° |
| O69 | P67 | O70 | P71 | 63.9° | 80.0° |
| P67 | O70 | P71 | O72 | 173.2° | 45.0° |
| P67 | O70 | P71 | O73 | 51.9° | 75.0° |
| P67 | O70 | P71 | O74 | 67.3° | 165.0° |
| O70 | P67 | O69 | H7 | 120.9° | 60.0° |
| O70 | P71 | O72 | O73 | 120.4° | 120.0° |
| O70 | P71 | O72 | O74 | 120.2° | 120.0° |
| O70 | P71 | O73 | O74 | 120.2° | 120.0° |
| O70 | P71 | O74 | C75 | 106.6° | 175.0° |
| O70 | P71 | O73 | H8 | 120.1° | 59.9° |
| O72 | P71 | O73 | O74 | 119.7° | 119.9° |
| O72 | P71 | O74 | C75 | 12.8° | 55.0° |
| O72 | P71 | O73 | H8 | 0.0° | 180.0° |
| O73 | P71 | O74 | C75 | 133.7° | 65.0° |
| P71 | O74 | C75 | C76 | 136.9° | 180.0° |
| O74 | P71 | O73 | H8 | 119.8° | 60.1° |
| P71 | O74 | C75 | H751 | 16.7° | 60.0° |
| P71 | O74 | C75 | H752 | 103.0° | 59.9° |
| O74 | C75 | C76 | H751 | 120.1° | 120.0° |
| O74 | C75 | C76 | H752 | 120.1° | 120.0° |
| O74 | C75 | C76 | O77 | 34.1° | 66.4° |
| O74 | C75 | C76 | C81 | 82.3° | 175.7° |
| O74 | C75 | H751 | H752 | 119.6° | 119.9° |
| O74 | C75 | C76 | H761 | 156.3° | 54.6° |
| C75 | C76 | O77 | C81 | 121.2° | 119.5° |
| C75 | C76 | O77 | H761 | 123.7° | 121.0° |
| C75 | C76 | C81 | H761 | 122.9° | 121.1° |
| C75 | C76 | O77 | C78 | 151.3° | 146.0° |
| C75 | C76 | C81 | C79 | 113.5° | 121.5° |
| C75 | C76 | C81 | O82 | 128.8° | 119.9° |
| C76 | C75 | H751 | H752 | 119.6° | 120.0° |
| C75 | C76 | C81 | H811 | 8.4° | 2.8° |
| O77 | C76 | C81 | H761 | 115.0° | 119.4° |
| C76 | O77 | C78 | C79 | 47.5° | 40.0° |
| C76 | O77 | C78 | N87 | 169.7° | 158.6° |
| O77 | C76 | C81 | C79 | 8.6° | 2.0° |
| O77 | C76 | C81 | O82 | 109.1° | 120.7° |
| O77 | C76 | C75 | H751 | 154.3° | 53.6° |
| O77 | C76 | C75 | H752 | 86.0° | 173.5° |
| C76 | O77 | C78 | H781 | 65.3° | 78.4° |
| O77 | C76 | C81 | H811 | 130.5° | 116.7° |
| C81 | C76 | O77 | C78 | 30.2° | 26.5° |
| C76 | C81 | C79 | C78 | 34.1° | 20.9° |
| C76 | C81 | C79 | O80 | 152.6° | 139.1° |
| C76 | C81 | C79 | O82 | 117.3° | 118.7° |
| C76 | C81 | C79 | H811 | 118.8° | 118.7° |
| C76 | C81 | O82 | H811 | 120.2° | 122.6° |
| C76 | C81 | O82 | P83 | 86.1° | 120.0° |
| C81 | C76 | C75 | H751 | 37.8° | 64.3° |
| C81 | C76 | C75 | H752 | 157.6° | 55.7° |
| C76 | C81 | C79 | H791 | 81.5° | 97.3° |
| O77 | C78 | C79 | N87 | 122.4° | 118.5° |
| O77 | C78 | C79 | H781 | 117.1° | 118.5° |
| O77 | C78 | N87 | H781 | 126.7° | 122.9° |
| O77 | C78 | C79 | O80 | 177.5° | 155.2° |
| O77 | C78 | C79 | C81 | 58.7° | 37.0° |
| O77 | C78 | N87 | C88 | 156.0° | 23.6° |
| O77 | C78 | N87 | C96 | 23.0° | 156.8° |
| C78 | O77 | C76 | H761 | 85.0° | 93.0° |
| O77 | C78 | C79 | H791 | 61.0° | 81.2° |
| C79 | C78 | N87 | H781 | 119.2° | 123.0° |
| C78 | C79 | O80 | C81 | 112.8° | 112.7° |
| C78 | C79 | O80 | H791 | 119.7° | 123.6° |
| C78 | C79 | C81 | H791 | 115.6° | 118.2° |
| C78 | C79 | C81 | O82 | 83.2° | 97.8° |
| C79 | C78 | N87 | C88 | 89.9° | 90.5° |
| C79 | C78 | N87 | C96 | 91.1° | 89.1° |
| C78 | C79 | O80 | H801 | 180.0° | 61.4° |
| C78 | C79 | C81 | H811 | 152.9° | 139.6° |
| N87 | C78 | C79 | O80 | 60.1° | 86.3° |
| N87 | C78 | C79 | C81 | 178.8° | 155.5° |
| C78 | N87 | C88 | C96 | 179.1° | 179.7° |
| C78 | N87 | C88 | N89 | 179.2° | 179.9° |
| C78 | N87 | C96 | C90 | 179.3° | 179.9° |
| C78 | N87 | C96 | N95 | 0.6° | 0.8° |
| N87 | C78 | C79 | H791 | 61.4° | 37.3° |
| C78 | N87 | C88 | H881 | 0.8° | 0.1° |
| O80 | C79 | C81 | H791 | 125.9° | 123.6° |
| O80 | C79 | C81 | O82 | 35.3° | 20.4° |
| O80 | C79 | C78 | H781 | 60.4° | 36.8° |
| O80 | C79 | C81 | H811 | 88.7° | 102.2° |
| C79 | C81 | O82 | H811 | 126.5° | 122.6° |
| C79 | C81 | O82 | P83 | 160.6° | 125.2° |
| C79 | C81 | C76 | H761 | 123.6° | 117.4° |
| C81 | C79 | C78 | H781 | 58.3° | 81.5° |
| C81 | C79 | O80 | H801 | 67.2° | 174.1° |
| C81 | O82 | P83 | O84 | 165.8° | 55.0° |
| C81 | O82 | P83 | O85 | 74.8° | 65.0° |
| C81 | O82 | P83 | O86 | 45.3° | 175.0° |
| O82 | C81 | C76 | H761 | 5.9° | 1.3° |
| O82 | C81 | C79 | H791 | 161.2° | 144.0° |
| O82 | P83 | O84 | O85 | 119.9° | 120.0° |
| O82 | P83 | O84 | O86 | 120.8° | 120.0° |
| O82 | P83 | O85 | O86 | 120.5° | 120.0° |
| P83 | O82 | C81 | H811 | 34.1° | 2.7° |
| O82 | P83 | O85 | H9 | 120.1° | 60.0° |
| O82 | P83 | O86 | H10 | 120.7° | 180.0° |
| O84 | P83 | O85 | O86 | 119.4° | 120.1° |
| O84 | P83 | O85 | H9 | 0.0° | 180.0° |
| O84 | P83 | O86 | H10 | 0.0° | 60.0° |
| O85 | P83 | O86 | H10 | 119.0° | 60.0° |
| O86 | P83 | O85 | H9 | 119.4° | 60.0° |
| N87 | C88 | N89 | H881 | 180.0° | 179.9° |
| N87 | C88 | N89 | C90 | 0.0° | 0.0° |
| C88 | N87 | C96 | C90 | 0.2° | 0.4° |
| C88 | N87 | C96 | N95 | 179.7° | 179.5° |
| C88 | N87 | C78 | H781 | 29.3° | 146.6° |
| C96 | N87 | C88 | N89 | 0.1° | 0.3° |
| N87 | C96 | C90 | N89 | 0.2° | 0.4° |
| N87 | C96 | C90 | C91 | 179.9° | 179.8° |
| N87 | C96 | C90 | N95 | 179.9° | 179.2° |
| N87 | C96 | N95 | C94 | 179.7° | 179.5° |
| C96 | N87 | C78 | H781 | 149.7° | 33.8° |
| C96 | N87 | C88 | H881 | 179.9° | 179.8° |
| C88 | N89 | C90 | C91 | 180.0° | 180.0° |
| C88 | N89 | C90 | C96 | 0.2° | 0.3° |
| N89 | C90 | C91 | C96 | 179.8° | 179.7° |
| N89 | C90 | C91 | N92 | 0.5° | 0.0° |
| N89 | C90 | C91 | N93 | 179.8° | 180.0° |
| N89 | C90 | C96 | N95 | 179.7° | 179.7° |
| C90 | N89 | C88 | H881 | 179.9° | 180.0° |
| C90 | C91 | N92 | N93 | 179.7° | 180.0° |
| C90 | C91 | N93 | C94 | 0.4° | 0.0° |
| C91 | C90 | C96 | N95 | 0.2° | 0.6° |
| C90 | C91 | N92 | H921 | 179.7° | 0.0° |
| C90 | C91 | N92 | H922 | 59.7° | 180.0° |
| C96 | C90 | C91 | N92 | 179.7° | 179.7° |
| C96 | C90 | C91 | N93 | 0.1° | 0.3° |
| C90 | C96 | N95 | C94 | 0.1° | 0.6° |
| N92 | C91 | N93 | C94 | 179.9° | 180.0° |
| C91 | N92 | H921 | H922 | 120.0° | 180.0° |
| C91 | N93 | C94 | N95 | 0.7° | 0.0° |
| N93 | C91 | N92 | H921 | 0.0° | 180.0° |
| N93 | C91 | N92 | H922 | 120.0° | 0.0° |
| C91 | N93 | C94 | H941 | 179.3° | 180.0° |
| N93 | C94 | N95 | H941 | 180.0° | 180.0° |
| N93 | C94 | N95 | C96 | 0.6° | 0.3° |
| C96 | N95 | C94 | H941 | 179.4° | 179.7° |
| H151 | C15 | C20 | H201 | 168.3° | 146.5° |
| H151 | C15 | C14 | H141 | 163.7° | 175.8° |
| H151 | C15 | C14 | H142 | 47.3° | 64.2° |
| H171 | C17 | C18 | H181 | 153.6° | 146.5° |
| H171 | C17 | O16 | C15 | 9.4° | 78.3° |
| H201 | C20 | C18 | H181 | 23.0° | 0.1° |
| H201 | C20 | C15 | O16 | 126.0° | 94.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H141 | C14 | C15 | O16 | 89.7° | 53.6° |
| H142 | C14 | C15 | O16 | 121.4° | 173.6° |
| H181 | C18 | O19 | H191 | 57.8° | 61.2° |
| H361 | C36 | O37 | H371 | 59.3° | 180.0° |
| H401 | N40 | C41 | H411 | 2.5° | 120.0° |
| H401 | N40 | C41 | H412 | 115.6° | 120.1° |
| H411 | C41 | C42 | H421 | 165.5° | 180.0° |
| H411 | C41 | C42 | H422 | 46.9° | 60.0° |
| H412 | C41 | C42 | H421 | 76.3° | 60.0° |
| H412 | C41 | C42 | H422 | 165.1° | 180.0° |
| H451 | N45 | C46 | H461 | 88.5° | 120.0° |
| H451 | N45 | C46 | H462 | 151.8° | 120.0° |
| H461 | C46 | C47 | H471 | 3.4° | 180.0° |
| H461 | C46 | C47 | H472 | 116.2° | 60.0° |
| H462 | C46 | C47 | H471 | 123.2° | 60.0° |
| H462 | C46 | C47 | H472 | 3.6° | 180.0° |
| H501 | C50 | C51 | H511 | 65.0° | 180.0° |
| H501 | C50 | C51 | H512 | 174.7° | 60.0° |
| H502 | C50 | C51 | H511 | 54.8° | 60.0° |
| H502 | C50 | C51 | H512 | 65.5° | 179.9° |
| H511 | C51 | N52 | H521 | 83.5° | 120.0° |
| H512 | C51 | N52 | H521 | 156.3° | 119.9° |
| H551 | C55 | C56 | H561 | 93.9° | 180.0° |
| H551 | C55 | C56 | H562 | 145.6° | 60.0° |
| H552 | C55 | C56 | H561 | 23.5° | 60.0° |
| H552 | C55 | C56 | H562 | 97.0° | 180.0° |
| H561 | C56 | N57 | H571 | 175.9° | 120.0° |
| H562 | C56 | N57 | H571 | 55.5° | 120.1° |
| H601 | C60 | O61 | H611 | 62.5° | 180.0° |
| H631 | C63 | H632 | H633 | 120.0° | 120.0° |
| H641 | C64 | H642 | H643 | 120.0° | 120.0° |
| H751 | C75 | C76 | H761 | 83.6° | 174.6° |
| H752 | C75 | C76 | H761 | 36.2° | 65.5° |
| H761 | C76 | C81 | H811 | 114.4° | 123.9° |
| H781 | C78 | C79 | H791 | 178.1° | 160.3° |
| H791 | C79 | O80 | H801 | 60.3° | 62.1° |
| H791 | C79 | C81 | H811 | 37.3° | 21.4° |
