A1AWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OE1 | CD1 | doub | 1.21Å | 1.23Å | |
| CD1 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | CA2 | sing | 1.46Å | 1.46Å | |
| CA2 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| CA3 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O32 | sing | 1.34Å | 1.26Å | |
| C3 | O31 | doub | 1.21Å | 1.25Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| CA2 | CB2 | sing | 1.53Å | 1.53Å | |
| CB2 | SG2 | sing | 1.81Å | 1.81Å | |
| SG2 | C20 | sing | 1.81Å | 1.83Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | O29 | sing | 1.34Å | 1.26Å | |
| C28 | O30 | doub | 1.21Å | 1.26Å | |
| C20 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C31 | N40 | sing | 1.47Å | 1.52Å | |
| N40 | O41 | sing | 1.22Å | 1.22Å | |
| N40 | O42 | doub | 1.22Å | 1.22Å | |
| CD1 | CG1 | sing | 1.51Å | 1.51Å | |
| CG1 | CB1 | sing | 1.53Å | 1.52Å | |
| CB1 | CA1 | sing | 1.53Å | 1.53Å | |
| CA1 | N1 | sing | 1.47Å | 1.49Å | |
| CA1 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O12 | sing | 1.34Å | 1.26Å | |
| C1 | O11 | doub | 1.21Å | 1.25Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB13 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| CB2 | HB23 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| O29 | H4 | sing | 0.97Å | 0.95Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39C | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OE1 | CD1 | N2 | 123.2° | 120.0° |
| OE1 | CD1 | CG1 | 121.4° | 120.1° |
| CD1 | N2 | CA2 | 124.3° | 120.0° |
| N2 | CD1 | CG1 | 115.5° | 120.0° |
| CD1 | N2 | HN2 | 117.8° | 120.0° |
| N2 | CA2 | C2 | 114.3° | 109.5° |
| N2 | CA2 | CB2 | 112.0° | 109.4° |
| N2 | CA2 | HA2 | 108.9° | 109.5° |
| CA2 | N2 | HN2 | 117.8° | 120.0° |
| CA2 | C2 | N3 | 117.4° | 120.0° |
| CA2 | C2 | O2 | 119.9° | 120.0° |
| C2 | CA2 | CB2 | 105.7° | 109.5° |
| C2 | CA2 | HA2 | 107.8° | 109.5° |
| C2 | N3 | CA3 | 121.6° | 120.0° |
| N3 | C2 | O2 | 122.7° | 120.0° |
| C2 | N3 | HN3 | 119.2° | 120.0° |
| N3 | CA3 | C3 | 112.3° | 109.5° |
| CA3 | N3 | HN3 | 119.2° | 120.0° |
| N3 | CA3 | HA32 | 108.8° | 109.5° |
| N3 | CA3 | HA31 | 108.7° | 109.4° |
| CA3 | C3 | O32 | 117.1° | 120.0° |
| CA3 | C3 | O31 | 117.9° | 120.0° |
| C3 | CA3 | HA32 | 108.7° | 109.5° |
| C3 | CA3 | HA31 | 108.7° | 109.5° |
| O32 | C3 | O31 | 124.9° | 120.0° |
| C3 | O32 | H32 | 109.5° | 117.1° |
| CA2 | CB2 | SG2 | 116.4° | 109.5° |
| CB2 | CA2 | HA2 | 107.9° | 109.4° |
| CA2 | CB2 | HB23 | 107.7° | 109.4° |
| CA2 | CB2 | HB22 | 107.7° | 109.5° |
| CB2 | SG2 | C20 | 104.7° | 103.0° |
| SG2 | CB2 | HB23 | 107.7° | 109.4° |
| SG2 | CB2 | HB22 | 107.7° | 109.5° |
| SG2 | C20 | C21 | 111.8° | 109.5° |
| SG2 | C20 | C31 | 114.2° | 109.5° |
| SG2 | C20 | H20 | 103.3° | 109.5° |
| C20 | C21 | C22 | 114.0° | 109.5° |
| C21 | C20 | C31 | 114.6° | 109.4° |
| C21 | C20 | H20 | 106.0° | 109.5° |
| C20 | C21 | H21B | 108.3° | 109.5° |
| C20 | C21 | H21A | 108.3° | 109.5° |
| C21 | C22 | C23 | 112.5° | 109.5° |
| C22 | C21 | H21B | 108.3° | 109.5° |
| C22 | C21 | H21A | 108.3° | 109.5° |
| C21 | C22 | H22B | 108.7° | 109.5° |
| C21 | C22 | H22A | 108.7° | 109.4° |
| C22 | C23 | C24 | 113.8° | 109.5° |
| C23 | C22 | H22B | 108.7° | 109.5° |
| C23 | C22 | H22A | 108.7° | 109.5° |
| C22 | C23 | H23A | 108.4° | 109.5° |
| C22 | C23 | H23B | 108.4° | 109.5° |
| C23 | C24 | C25 | 112.8° | 109.4° |
| C23 | C24 | H24B | 108.6° | 109.4° |
| C23 | C24 | H24A | 108.6° | 109.4° |
| C24 | C23 | H23A | 108.4° | 109.5° |
| C24 | C23 | H23B | 108.4° | 109.5° |
| C24 | C25 | C26 | 114.8° | 109.4° |
| C25 | C24 | H24B | 108.6° | 109.5° |
| C25 | C24 | H24A | 108.7° | 109.5° |
| C24 | C25 | H25A | 108.2° | 109.5° |
| C24 | C25 | H25B | 108.1° | 109.5° |
| C25 | C26 | C27 | 112.2° | 109.5° |
| C25 | C26 | H26B | 108.8° | 109.5° |
| C25 | C26 | H26A | 108.8° | 109.5° |
| C26 | C25 | H25A | 108.1° | 109.4° |
| C26 | C25 | H25B | 108.1° | 109.4° |
| C26 | C27 | C28 | 115.0° | 109.5° |
| C27 | C26 | H26B | 108.8° | 109.5° |
| C27 | C26 | H26A | 108.8° | 109.5° |
| C26 | C27 | H27A | 108.1° | 109.5° |
| C26 | C27 | H27B | 108.1° | 109.5° |
| C27 | C28 | O29 | 117.1° | 120.0° |
| C27 | C28 | O30 | 118.3° | 120.0° |
| C28 | C27 | H27A | 108.1° | 109.4° |
| C28 | C27 | H27B | 108.1° | 109.4° |
| O29 | C28 | O30 | 124.5° | 120.0° |
| C28 | O29 | H4 | 109.5° | 117.0° |
| C20 | C31 | C32 | 114.8° | 109.5° |
| C20 | C31 | N40 | 110.5° | 109.5° |
| C31 | C20 | H20 | 105.8° | 109.5° |
| C20 | C31 | H31 | 107.4° | 109.5° |
| C31 | C32 | C33 | 115.8° | 109.5° |
| C32 | C31 | N40 | 108.4° | 109.5° |
| C32 | C31 | H31 | 107.6° | 109.5° |
| C31 | C32 | H32B | 107.9° | 109.5° |
| C31 | C32 | H32A | 107.8° | 109.5° |
| C32 | C33 | C34 | 113.2° | 109.5° |
| C33 | C32 | H32B | 107.9° | 109.4° |
| C33 | C32 | H32A | 107.9° | 109.5° |
| C32 | C33 | H33A | 108.5° | 109.4° |
| C32 | C33 | H33B | 108.6° | 109.5° |
| C33 | C34 | C35 | 114.5° | 109.5° |
| C34 | C33 | H33A | 108.5° | 109.5° |
| C34 | C33 | H33B | 108.5° | 109.5° |
| C33 | C34 | H34A | 108.2° | 109.4° |
| C33 | C34 | H34B | 108.2° | 109.5° |
| C34 | C35 | C36 | 114.9° | 109.5° |
| C35 | C34 | H34A | 108.2° | 109.5° |
| C35 | C34 | H34B | 108.2° | 109.5° |
| C34 | C35 | H35B | 108.1° | 109.4° |
| C34 | C35 | H35A | 108.1° | 109.5° |
| C35 | C36 | C37 | 114.2° | 109.5° |
| C36 | C35 | H35B | 108.1° | 109.5° |
| C36 | C35 | H35A | 108.1° | 109.5° |
| C35 | C36 | H36B | 108.3° | 109.4° |
| C35 | C36 | H36A | 108.3° | 109.4° |
| C36 | C37 | C38 | 115.2° | 109.4° |
| C37 | C36 | H36B | 108.3° | 109.5° |
| C37 | C36 | H36A | 108.3° | 109.5° |
| C36 | C37 | H37A | 108.0° | 109.5° |
| C36 | C37 | H37B | 108.0° | 109.5° |
| C37 | C38 | C39 | 113.8° | 109.4° |
| C38 | C37 | H37A | 108.0° | 109.5° |
| C38 | C37 | H37B | 108.0° | 109.4° |
| C37 | C38 | H38A | 108.4° | 109.5° |
| C37 | C38 | H38B | 108.4° | 109.5° |
| C39 | C38 | H38A | 108.4° | 109.5° |
| C39 | C38 | H38B | 108.4° | 109.5° |
| C38 | C39 | H39A | 109.5° | 109.5° |
| C38 | C39 | H39C | 109.5° | 109.5° |
| C38 | C39 | H39B | 109.5° | 109.5° |
| C31 | N40 | O41 | 118.7° | 120.0° |
| C31 | N40 | O42 | 117.7° | 120.0° |
| N40 | C31 | H31 | 107.7° | 109.5° |
| O41 | N40 | O42 | 123.6° | 120.0° |
| CD1 | CG1 | CB1 | 111.9° | 109.5° |
| CD1 | CG1 | HG12 | 108.9° | 109.5° |
| CD1 | CG1 | HG13 | 108.8° | 109.5° |
| CG1 | CB1 | CA1 | 113.8° | 109.5° |
| CG1 | CB1 | HB13 | 108.4° | 109.5° |
| CG1 | CB1 | HB12 | 108.3° | 109.5° |
| CB1 | CG1 | HG12 | 108.8° | 109.5° |
| CB1 | CG1 | HG13 | 108.9° | 109.4° |
| CB1 | CA1 | N1 | 110.3° | 109.5° |
| CB1 | CA1 | C1 | 110.5° | 109.5° |
| CB1 | CA1 | HA1 | 108.8° | 109.5° |
| CA1 | CB1 | HB13 | 108.4° | 109.5° |
| CA1 | CB1 | HB12 | 108.4° | 109.5° |
| N1 | CA1 | C1 | 109.0° | 109.5° |
| CA1 | N1 | H3 | 109.5° | 111.0° |
| CA1 | N1 | HN11 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 109.3° | 109.5° |
| CA1 | C1 | O12 | 116.7° | 120.0° |
| CA1 | C1 | O11 | 117.4° | 120.0° |
| C1 | CA1 | HA1 | 108.8° | 109.4° |
| O12 | C1 | O11 | 125.9° | 120.0° |
| C1 | O12 | H12 | 109.5° | 117.0° |
| HA32 | CA3 | HA31 | 109.5° | 109.5° |
| H21B | C21 | H21A | 109.5° | 109.5° |
| H22B | C22 | H22A | 109.5° | 109.5° |
| H24B | C24 | H24A | 109.5° | 109.5° |
| H26B | C26 | H26A | 109.5° | 109.5° |
| H3 | N1 | HN11 | 109.4° | 111.0° |
| HB13 | CB1 | HB12 | 109.4° | 109.4° |
| HB23 | CB2 | HB22 | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H32B | C32 | H32A | 109.5° | 109.5° |
| H33A | C33 | H33B | 109.5° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H35B | C35 | H35A | 109.5° | 109.5° |
| H36B | C36 | H36A | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.5° |
| H38A | C38 | H38B | 109.5° | 109.5° |
| H39A | C39 | H39C | 109.4° | 109.5° |
| H39A | C39 | H39B | 109.4° | 109.4° |
| H39C | C39 | H39B | 109.5° | 109.5° |
| HG12 | CG1 | HG13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | CD1 | N2 | CG1 | 178.6° | 179.7° |
| OE1 | CD1 | N2 | CA2 | 4.2° | 0.3° |
| OE1 | CD1 | CG1 | CB1 | 29.7° | 0.3° |
| OE1 | CD1 | N2 | HN2 | 175.8° | 179.7° |
| OE1 | CD1 | CG1 | HG12 | 90.7° | 120.3° |
| OE1 | CD1 | CG1 | HG13 | 150.1° | 119.7° |
| CD1 | N2 | CA2 | HN2 | 180.0° | 180.0° |
| CD1 | N2 | CA2 | C2 | 111.1° | 85.0° |
| CD1 | N2 | CA2 | CB2 | 128.8° | 155.0° |
| N2 | CD1 | CG1 | CB1 | 148.9° | 180.0° |
| CD1 | N2 | CA2 | HA2 | 9.5° | 35.1° |
| N2 | CD1 | CG1 | HG12 | 90.7° | 60.0° |
| N2 | CD1 | CG1 | HG13 | 28.5° | 60.0° |
| N2 | CA2 | C2 | CB2 | 123.6° | 120.0° |
| N2 | CA2 | C2 | HA2 | 121.2° | 120.1° |
| N2 | CA2 | C2 | N3 | 0.0° | 180.0° |
| N2 | CA2 | C2 | O2 | 178.5° | 0.0° |
| N2 | CA2 | CB2 | HA2 | 119.8° | 120.0° |
| N2 | CA2 | CB2 | SG2 | 42.7° | 60.0° |
| CA2 | N2 | CD1 | CG1 | 177.2° | 180.0° |
| N2 | CA2 | CB2 | HB23 | 78.3° | 60.0° |
| N2 | CA2 | CB2 | HB22 | 163.7° | 180.0° |
| CA2 | C2 | N3 | O2 | 178.5° | 180.0° |
| CA2 | C2 | N3 | CA3 | 177.8° | 180.0° |
| C2 | CA2 | CB2 | HA2 | 115.2° | 120.0° |
| C2 | CA2 | CB2 | SG2 | 167.7° | 180.0° |
| CA2 | C2 | N3 | HN3 | 2.2° | 0.1° |
| C2 | CA2 | N2 | HN2 | 68.9° | 95.0° |
| C2 | CA2 | CB2 | HB23 | 46.7° | 60.0° |
| C2 | CA2 | CB2 | HB22 | 71.3° | 59.9° |
| C2 | N3 | CA3 | HN3 | 180.0° | 179.9° |
| C2 | N3 | CA3 | C3 | 81.2° | 180.0° |
| N3 | C2 | CA2 | CB2 | 123.6° | 60.0° |
| N3 | C2 | CA2 | HA2 | 121.2° | 60.0° |
| C2 | N3 | CA3 | HA32 | 39.2° | 60.0° |
| C2 | N3 | CA3 | HA31 | 158.4° | 60.0° |
| N3 | CA3 | C3 | HA32 | 120.5° | 120.0° |
| N3 | CA3 | C3 | HA31 | 120.4° | 120.0° |
| N3 | CA3 | C3 | O32 | 83.1° | 180.0° |
| N3 | CA3 | C3 | O31 | 95.4° | 0.1° |
| CA3 | N3 | C2 | O2 | 3.7° | 0.0° |
| N3 | CA3 | HA32 | HA31 | 118.7° | 120.0° |
| CA3 | C3 | O32 | O31 | 178.4° | 179.9° |
| C3 | CA3 | N3 | HN3 | 98.8° | 0.0° |
| C3 | CA3 | HA32 | HA31 | 118.7° | 120.0° |
| CA3 | C3 | O32 | H32 | 178.4° | 180.0° |
| O32 | C3 | CA3 | HA32 | 37.4° | 60.0° |
| O32 | C3 | CA3 | HA31 | 156.5° | 60.1° |
| O31 | C3 | CA3 | HA32 | 144.1° | 120.0° |
| O31 | C3 | CA3 | HA31 | 25.0° | 120.0° |
| O31 | C3 | O32 | H32 | 0.0° | 0.0° |
| O2 | C2 | CA2 | CB2 | 54.9° | 120.0° |
| O2 | C2 | CA2 | HA2 | 60.3° | 120.1° |
| O2 | C2 | N3 | HN3 | 176.2° | 180.0° |
| CA2 | CB2 | SG2 | HB23 | 121.0° | 120.0° |
| CA2 | CB2 | SG2 | HB22 | 121.0° | 120.1° |
| CA2 | CB2 | SG2 | C20 | 73.7° | 174.8° |
| CB2 | CA2 | N2 | HN2 | 51.3° | 25.1° |
| CA2 | CB2 | HB23 | HB22 | 116.9° | 120.0° |
| CB2 | SG2 | C20 | C21 | 36.8° | 172.9° |
| CB2 | SG2 | C20 | C31 | 169.0° | 67.2° |
| SG2 | CB2 | CA2 | HA2 | 77.1° | 60.0° |
| CB2 | SG2 | C20 | H20 | 76.7° | 52.9° |
| SG2 | CB2 | HB23 | HB22 | 116.9° | 120.0° |
| SG2 | C20 | C21 | C31 | 131.9° | 120.0° |
| SG2 | C20 | C21 | H20 | 111.8° | 120.1° |
| SG2 | C20 | C21 | C22 | 120.3° | 66.6° |
| SG2 | C20 | C31 | H20 | 112.8° | 120.1° |
| SG2 | C20 | C31 | C32 | 176.9° | 175.0° |
| SG2 | C20 | C31 | N40 | 53.9° | 65.0° |
| SG2 | C20 | C21 | H21B | 119.0° | 173.4° |
| SG2 | C20 | C21 | H21A | 0.3° | 53.4° |
| C20 | SG2 | CB2 | HB23 | 165.3° | 54.9° |
| C20 | SG2 | CB2 | HB22 | 47.3° | 65.1° |
| SG2 | C20 | C31 | H31 | 63.4° | 55.0° |
| C20 | C21 | C22 | H21B | 120.6° | 120.0° |
| C20 | C21 | C22 | H21A | 120.7° | 120.0° |
| C20 | C21 | C22 | C23 | 135.2° | 175.5° |
| C21 | C20 | C31 | H20 | 116.4° | 120.0° |
| C21 | C20 | C31 | C32 | 46.1° | 65.0° |
| C21 | C20 | C31 | N40 | 76.9° | 55.0° |
| C20 | C21 | H21B | H21A | 117.9° | 120.0° |
| C20 | C21 | C22 | H22B | 104.3° | 55.4° |
| C20 | C21 | C22 | H22A | 14.8° | 64.6° |
| C21 | C20 | C31 | H31 | 165.8° | 175.0° |
| C21 | C22 | C23 | H22B | 120.4° | 120.0° |
| C21 | C22 | C23 | H22A | 120.4° | 120.0° |
| C21 | C22 | C23 | C24 | 166.7° | 180.0° |
| C22 | C21 | C20 | C31 | 107.7° | 173.4° |
| C22 | C21 | C20 | H20 | 8.5° | 53.5° |
| C22 | C21 | H21B | H21A | 118.0° | 120.0° |
| C21 | C22 | H22B | H22A | 118.6° | 120.0° |
| C21 | C22 | C23 | H23A | 72.7° | 60.0° |
| C21 | C22 | C23 | H23B | 46.0° | 60.0° |
| C22 | C23 | C24 | H23A | 120.6° | 120.0° |
| C22 | C23 | C24 | H23B | 120.6° | 120.0° |
| C22 | C23 | C24 | C25 | 171.9° | 180.0° |
| C23 | C22 | C21 | H21B | 14.6° | 64.6° |
| C23 | C22 | C21 | H21A | 104.1° | 55.5° |
| C23 | C22 | H22B | H22A | 118.6° | 120.0° |
| C22 | C23 | C24 | H24B | 51.4° | 60.0° |
| C22 | C23 | C24 | H24A | 67.5° | 60.0° |
| C22 | C23 | H23A | H23B | 118.0° | 120.0° |
| C23 | C24 | C25 | H24B | 120.5° | 120.0° |
| C23 | C24 | C25 | H24A | 120.5° | 119.9° |
| C23 | C24 | C25 | C26 | 163.5° | 180.0° |
| C24 | C23 | C22 | H22B | 46.2° | 60.0° |
| C24 | C23 | C22 | H22A | 72.9° | 60.0° |
| C23 | C24 | H24B | H24A | 118.4° | 119.9° |
| C24 | C23 | H23A | H23B | 118.0° | 120.0° |
| C23 | C24 | C25 | H25A | 75.7° | 60.0° |
| C23 | C24 | C25 | H25B | 42.8° | 60.1° |
| C24 | C25 | C26 | H25A | 120.8° | 120.0° |
| C24 | C25 | C26 | H25B | 120.8° | 120.0° |
| C24 | C25 | C26 | C27 | 171.6° | 180.0° |
| C25 | C24 | H24B | H24A | 118.5° | 120.1° |
| C24 | C25 | C26 | H26B | 51.2° | 60.0° |
| C24 | C25 | C26 | H26A | 67.9° | 60.0° |
| C25 | C24 | C23 | H23A | 67.4° | 60.0° |
| C25 | C24 | C23 | H23B | 51.3° | 60.0° |
| C24 | C25 | H25A | H25B | 117.6° | 120.1° |
| C25 | C26 | C27 | H26B | 120.4° | 120.0° |
| C25 | C26 | C27 | H26A | 120.4° | 120.0° |
| C25 | C26 | C27 | C28 | 165.5° | 180.0° |
| C26 | C25 | C24 | H24B | 43.0° | 60.0° |
| C26 | C25 | C24 | H24A | 76.0° | 60.1° |
| C25 | C26 | H26B | H26A | 118.7° | 120.0° |
| C26 | C25 | H25A | H25B | 117.6° | 120.0° |
| C25 | C26 | C27 | H27A | 44.7° | 60.0° |
| C25 | C26 | C27 | H27B | 73.7° | 60.0° |
| C26 | C27 | C28 | H27A | 120.8° | 120.0° |
| C26 | C27 | C28 | H27B | 120.8° | 120.0° |
| C26 | C27 | C28 | O29 | 120.7° | 180.0° |
| C26 | C27 | C28 | O30 | 59.1° | 0.0° |
| C27 | C26 | H26B | H26A | 118.8° | 120.0° |
| C27 | C26 | C25 | H25A | 67.5° | 60.0° |
| C27 | C26 | C25 | H25B | 50.9° | 60.0° |
| C26 | C27 | H27A | H27B | 117.5° | 120.1° |
| C27 | C28 | O29 | O30 | 179.8° | 180.0° |
| C28 | C27 | C26 | H26B | 74.1° | 60.0° |
| C28 | C27 | C26 | H26A | 45.1° | 60.0° |
| C28 | C27 | H27A | H27B | 117.5° | 119.9° |
| C27 | C28 | O29 | H4 | 179.8° | 180.0° |
| O29 | C28 | C27 | H27A | 0.1° | 60.0° |
| O29 | C28 | C27 | H27B | 118.5° | 60.0° |
| O30 | C28 | C27 | H27A | 180.0° | 120.0° |
| O30 | C28 | C27 | H27B | 61.7° | 120.0° |
| O30 | C28 | O29 | H4 | 0.0° | 0.0° |
| C20 | C31 | C32 | N40 | 124.2° | 120.0° |
| C20 | C31 | C32 | H31 | 119.6° | 120.0° |
| C20 | C31 | C32 | C33 | 128.4° | 175.0° |
| C20 | C31 | N40 | H31 | 117.1° | 120.0° |
| C20 | C31 | N40 | O41 | 49.9° | 60.0° |
| C20 | C31 | N40 | O42 | 132.8° | 120.0° |
| C31 | C20 | C21 | H21B | 12.9° | 53.4° |
| C31 | C20 | C21 | H21A | 131.6° | 66.6° |
| C20 | C31 | C32 | H32B | 110.7° | 65.0° |
| C20 | C31 | C32 | H32A | 7.5° | 55.0° |
| C31 | C32 | C33 | H32B | 120.9° | 120.0° |
| C31 | C32 | C33 | H32A | 120.9° | 120.0° |
| C31 | C32 | C33 | C34 | 170.2° | NaN° |
| C32 | C31 | N40 | H31 | 116.2° | 120.0° |
| C32 | C31 | N40 | O41 | 76.8° | 60.0° |
| C32 | C31 | N40 | O42 | 100.5° | 120.0° |
| C32 | C31 | C20 | H20 | 70.2° | 55.0° |
| C31 | C32 | H32B | H32A | 117.1° | 120.0° |
| C31 | C32 | C33 | H33A | 49.6° | 60.0° |
| C31 | C32 | C33 | H33B | 69.3° | 60.0° |
| C32 | C33 | C34 | H33A | 120.5° | 120.0° |
| C32 | C33 | C34 | H33B | 120.6° | 120.0° |
| C32 | C33 | C34 | C35 | 80.2° | NaN° |
| C33 | C32 | C31 | N40 | 107.4° | 65.0° |
| C33 | C32 | C31 | H31 | 8.8° | 55.0° |
| C33 | C32 | H32B | H32A | 117.1° | 120.0° |
| C32 | C33 | H33A | H33B | 118.3° | 120.0° |
| C32 | C33 | C34 | H34A | 159.0° | 60.0° |
| C32 | C33 | C34 | H34B | 40.5° | 60.0° |
| C33 | C34 | C35 | H34A | 120.7° | 120.0° |
| C33 | C34 | C35 | H34B | 120.7° | 120.0° |
| C33 | C34 | C35 | C36 | 95.2° | NaN° |
| C34 | C33 | C32 | H32B | 68.9° | 60.0° |
| C34 | C33 | C32 | H32A | 49.3° | 60.0° |
| C34 | C33 | H33A | H33B | 118.3° | 120.0° |
| C33 | C34 | H34A | H34B | 117.7° | 120.0° |
| C33 | C34 | C35 | H35B | 25.6° | 60.0° |
| C33 | C34 | C35 | H35A | 144.0° | 59.9° |
| C34 | C35 | C36 | H35B | 120.8° | 119.9° |
| C34 | C35 | C36 | H35A | 120.8° | 120.1° |
| C34 | C35 | C36 | C37 | 85.4° | 179.9° |
| C35 | C34 | C33 | H33A | 40.3° | 60.0° |
| C35 | C34 | C33 | H33B | 159.2° | 60.0° |
| C35 | C34 | H34A | H34B | 117.7° | 120.0° |
| C34 | C35 | H35B | H35A | 117.5° | 120.0° |
| C34 | C35 | C36 | H36B | 35.3° | 60.0° |
| C34 | C35 | C36 | H36A | 153.9° | 60.0° |
| C35 | C36 | C37 | H36B | 120.7° | 120.0° |
| C35 | C36 | C37 | H36A | 120.7° | 120.0° |
| C35 | C36 | C37 | C38 | 97.5° | 180.0° |
| C36 | C35 | C34 | H34A | 144.1° | 60.0° |
| C36 | C35 | C34 | H34B | 25.6° | 60.0° |
| C36 | C35 | H35B | H35A | 117.5° | 120.0° |
| C35 | C36 | H36B | H36A | 117.9° | 119.9° |
| C35 | C36 | C37 | H37A | 23.3° | 60.0° |
| C35 | C36 | C37 | H37B | 141.6° | 60.0° |
| C36 | C37 | C38 | H37A | 120.8° | 120.1° |
| C36 | C37 | C38 | H37B | 120.9° | 120.0° |
| C36 | C37 | C38 | C39 | 87.3° | 180.0° |
| C37 | C36 | C35 | H35B | 153.9° | 60.0° |
| C37 | C36 | C35 | H35A | 35.4° | 60.0° |
| C37 | C36 | H36B | H36A | 117.8° | 120.0° |
| C36 | C37 | H37A | H37B | 117.4° | 120.1° |
| C36 | C37 | C38 | H38A | 33.3° | 60.0° |
| C36 | C37 | C38 | H38B | 152.0° | 60.1° |
| C37 | C38 | C39 | H38A | 120.6° | 120.0° |
| C37 | C38 | C39 | H38B | 120.6° | 120.0° |
| C38 | C37 | C36 | H36B | 141.8° | 60.0° |
| C38 | C37 | C36 | H36A | 23.2° | 60.1° |
| C38 | C37 | H37A | H37B | 117.4° | 119.9° |
| C37 | C38 | H38A | H38B | 118.0° | 120.0° |
| C37 | C38 | C39 | H39A | 180.0° | 60.0° |
| C37 | C38 | C39 | H39C | 60.0° | 60.0° |
| C37 | C38 | C39 | H39B | 60.0° | 180.0° |
| C39 | C38 | C37 | H37A | 151.8° | 60.0° |
| C39 | C38 | C37 | H37B | 33.5° | 60.0° |
| C39 | C38 | H38A | H38B | 118.0° | 120.0° |
| C38 | C39 | H39A | H39C | 120.0° | 120.0° |
| C38 | C39 | H39A | H39B | 120.0° | 120.0° |
| C38 | C39 | H39C | H39B | 120.0° | 120.0° |
| C31 | N40 | O41 | O42 | 177.1° | 179.9° |
| N40 | C31 | C20 | H20 | 166.7° | 175.0° |
| N40 | C31 | C32 | H32B | 13.5° | 55.0° |
| N40 | C31 | C32 | H32A | 131.7° | 175.0° |
| O41 | N40 | C31 | H31 | 167.0° | 180.0° |
| O42 | N40 | C31 | H31 | 15.7° | 0.1° |
| CD1 | CG1 | CB1 | HG12 | 120.4° | 120.0° |
| CD1 | CG1 | CB1 | HG13 | 120.4° | 120.0° |
| CD1 | CG1 | CB1 | CA1 | 172.7° | 180.0° |
| CD1 | CG1 | CB1 | HB13 | 66.7° | 60.0° |
| CD1 | CG1 | CB1 | HB12 | 52.0° | 60.0° |
| CG1 | CD1 | N2 | HN2 | 2.8° | 0.0° |
| CD1 | CG1 | HG12 | HG13 | 118.9° | 120.0° |
| CG1 | CB1 | CA1 | HB13 | 120.7° | 120.1° |
| CG1 | CB1 | CA1 | HB12 | 120.6° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 165.7° | 65.0° |
| CG1 | CB1 | CA1 | C1 | 73.7° | 175.0° |
| CG1 | CB1 | CA1 | HA1 | 45.7° | 55.0° |
| CG1 | CB1 | HB13 | HB12 | 118.0° | 120.0° |
| CB1 | CG1 | HG12 | HG13 | 118.9° | 120.0° |
| CB1 | CA1 | N1 | C1 | 121.6° | 120.0° |
| CB1 | CA1 | N1 | HA1 | 119.6° | 120.0° |
| CB1 | CA1 | C1 | HA1 | 119.4° | 120.0° |
| CB1 | CA1 | C1 | O12 | 82.1° | 80.0° |
| CB1 | CA1 | C1 | O11 | 99.9° | 100.0° |
| CB1 | CA1 | N1 | H3 | 180.0° | 176.0° |
| CB1 | CA1 | N1 | HN11 | 60.0° | 60.0° |
| CA1 | CB1 | HB13 | HB12 | 118.0° | 120.0° |
| CA1 | CB1 | CG1 | HG12 | 52.3° | 60.0° |
| CA1 | CB1 | CG1 | HG13 | 67.0° | 60.0° |
| N1 | CA1 | C1 | HA1 | 119.1° | 120.0° |
| N1 | CA1 | C1 | O12 | 156.5° | 160.0° |
| N1 | CA1 | C1 | O11 | 21.5° | 20.0° |
| CA1 | N1 | H3 | HN11 | 120.0° | 123.9° |
| N1 | CA1 | CB1 | HB13 | 73.7° | 55.0° |
| N1 | CA1 | CB1 | HB12 | 45.0° | 175.0° |
| CA1 | C1 | O12 | O11 | 177.8° | 180.0° |
| C1 | CA1 | N1 | H3 | 58.4° | 64.0° |
| C1 | CA1 | N1 | HN11 | 61.6° | 60.0° |
| C1 | CA1 | CB1 | HB13 | 47.0° | 64.9° |
| C1 | CA1 | CB1 | HB12 | 165.7° | 55.0° |
| CA1 | C1 | O12 | H12 | 177.8° | 180.0° |
| O12 | C1 | CA1 | HA1 | 37.3° | 40.0° |
| O11 | C1 | CA1 | HA1 | 140.7° | 140.0° |
| O11 | C1 | O12 | H12 | 0.0° | 0.0° |
| HA2 | CA2 | N2 | HN2 | 170.5° | 145.0° |
| HA2 | CA2 | CB2 | HB23 | 161.9° | 180.0° |
| HA2 | CA2 | CB2 | HB22 | 43.9° | 60.1° |
| HN3 | N3 | CA3 | HA32 | 140.7° | 120.0° |
| HN3 | N3 | CA3 | HA31 | 21.6° | 120.0° |
| H20 | C20 | C21 | H21B | 129.2° | 66.5° |
| H20 | C20 | C21 | H21A | 112.1° | 173.4° |
| H20 | C20 | C31 | H31 | 49.4° | 65.0° |
| H21B | C21 | C22 | H22B | 135.0° | 175.4° |
| H21B | C21 | C22 | H22A | 105.9° | 55.4° |
| H21A | C21 | C22 | H22B | 16.3° | 64.5° |
| H21A | C21 | C22 | H22A | 135.5° | 175.5° |
| H22B | C22 | C23 | H23A | 166.9° | 179.9° |
| H22B | C22 | C23 | H23B | 74.4° | 60.0° |
| H22A | C22 | C23 | H23A | 47.8° | 60.0° |
| H22A | C22 | C23 | H23B | 166.5° | 179.9° |
| H24B | C24 | C23 | H23A | 172.1° | 180.0° |
| H24B | C24 | C23 | H23B | 69.2° | 60.0° |
| H24B | C24 | C25 | H25A | 163.8° | 180.0° |
| H24B | C24 | C25 | H25B | 77.7° | 59.9° |
| H24A | C24 | C23 | H23A | 53.1° | 60.0° |
| H24A | C24 | C23 | H23B | 171.8° | 180.0° |
| H24A | C24 | C25 | H25A | 44.8° | 59.9° |
| H24A | C24 | C25 | H25B | 163.2° | 180.0° |
| H26B | C26 | C25 | H25A | 172.0° | 180.0° |
| H26B | C26 | C25 | H25B | 69.6° | 60.0° |
| H26B | C26 | C27 | H27A | 165.1° | 180.0° |
| H26B | C26 | C27 | H27B | 46.7° | 59.9° |
| H26A | C26 | C25 | H25A | 52.9° | 60.0° |
| H26A | C26 | C25 | H25B | 171.3° | 180.0° |
| H26A | C26 | C27 | H27A | 75.7° | 60.0° |
| H26A | C26 | C27 | H27B | 165.9° | 179.9° |
| H3 | N1 | CA1 | HA1 | 60.4° | 56.0° |
| HN11 | N1 | CA1 | HA1 | 179.6° | 180.0° |
| HA1 | CA1 | CB1 | HB13 | 166.4° | 175.1° |
| HA1 | CA1 | CB1 | HB12 | 74.9° | 65.0° |
| HB13 | CB1 | CG1 | HG12 | 173.0° | 60.0° |
| HB13 | CB1 | CG1 | HG13 | 53.7° | 180.0° |
| HB12 | CB1 | CG1 | HG12 | 68.4° | NaN° |
| HB12 | CB1 | CG1 | HG13 | 172.4° | 60.0° |
| H31 | C31 | C32 | H32B | 129.8° | 175.0° |
| H31 | C31 | C32 | H32A | 112.1° | 65.0° |
| H32B | C32 | C33 | H33A | 170.6° | 180.0° |
| H32B | C32 | C33 | H33B | 51.7° | 60.0° |
| H32A | C32 | C33 | H33A | 71.3° | 60.0° |
| H32A | C32 | C33 | H33B | 169.9° | NaN° |
| H33A | C33 | C34 | H34A | 80.5° | 180.0° |
| H33A | C33 | C34 | H34B | 161.0° | 60.0° |
| H33B | C33 | C34 | H34A | 38.4° | 60.0° |
| H33B | C33 | C34 | H34B | 80.1° | 180.0° |
| H34A | C34 | C35 | H35B | 95.1° | 180.0° |
| H34A | C34 | C35 | H35A | 23.3° | 60.1° |
| H34B | C34 | C35 | H35B | 146.3° | 60.0° |
| H34B | C34 | C35 | H35A | 95.2° | 180.0° |
| H35B | C35 | C36 | H36B | 85.5° | 179.9° |
| H35B | C35 | C36 | H36A | 33.1° | 60.0° |
| H35A | C35 | C36 | H36B | 156.1° | 60.1° |
| H35A | C35 | C36 | H36A | 85.3° | 180.0° |
| H36B | C36 | C37 | H37A | 97.4° | 180.0° |
| H36B | C36 | C37 | H37B | 20.9° | 60.0° |
| H36A | C36 | C37 | H37A | 144.0° | 60.0° |
| H36A | C36 | C37 | H37B | 97.7° | 180.0° |
| H37A | C37 | C38 | H38A | 87.5° | 180.0° |
| H37A | C37 | C38 | H38B | 31.2° | 60.0° |
| H37B | C37 | C38 | H38A | 154.2° | 60.0° |
| H37B | C37 | C38 | H38B | 87.1° | 180.0° |
| H38A | C38 | C39 | H39A | 59.4° | 180.0° |
| H38A | C38 | C39 | H39C | 179.4° | 60.0° |
| H38A | C38 | C39 | H39B | 60.6° | 60.0° |
| H38B | C38 | C39 | H39A | 59.3° | 60.0° |
| H38B | C38 | C39 | H39C | 60.6° | 180.0° |
| H38B | C38 | C39 | H39B | 179.3° | 60.0° |
| H39A | C39 | H39C | H39B | 120.0° | 120.0° |
