510
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C1 | SBN | sing | 1.81Å | 1.83Å | |
| C2 | C3 | sing | 1.53Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C3 | O3 | sing | 1.43Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.40Å | |
| C5 | O5 | sing | 1.43Å | 1.50Å | |
| C6 | O6 | sing | 1.43Å | 1.38Å | |
| SBN | OAN | doub | 1.42Å | 1.58Å | |
| SBN | OAO | doub | 1.42Å | 1.61Å | |
| SBN | N | sing | 1.66Å | 1.40Å | |
| N | CD1 | sing | 1.47Å | 1.22Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CD1 | CG | sing | 1.55Å | 1.64Å | |
| CG | OD2 | sing | 1.43Å | 1.53Å | |
| CG | CB | sing | 1.55Å | 1.14Å | |
| OD2 | SBM | sing | 1.52Å | 1.61Å | |
| SBM | OAL | doub | 1.42Å | 1.56Å | |
| SBM | OAM | doub | 1.42Å | 1.55Å | |
| SBM | NAF | sing | 1.66Å | 1.65Å | |
| CB | CA | sing | 1.54Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| C | O | doub | 1.21Å | 1.15Å | |
| C | OAS | sing | 1.34Å | 1.39Å | |
| OAS | CAA | sing | 1.45Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| CD1 | H14 | sing | 1.09Å | 1.10Å | |
| CG | H15 | sing | 1.09Å | 1.10Å | |
| NAF | H16 | sing | 0.97Å | 1.00Å | |
| NAF | H17 | sing | 0.97Å | 1.00Å | |
| CB | H18 | sing | 1.09Å | 1.10Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CA | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CD1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 109.9° | 109.4° |
| C2 | C1 | SBN | 106.0° | 109.5° |
| C1 | C2 | C3 | 114.3° | 109.2° |
| C1 | C2 | O2 | 106.3° | 109.5° |
| C2 | C1 | H1 | 115.6° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| O5 | C1 | SBN | 97.4° | 109.5° |
| C1 | O5 | C5 | 122.8° | 114.1° |
| O5 | C1 | H1 | 116.2° | 109.4° |
| C1 | SBN | OAN | 106.3° | 110.5° |
| C1 | SBN | OAO | 105.0° | 110.5° |
| C1 | SBN | N | 110.2° | 104.5° |
| SBN | C1 | H1 | 109.8° | 109.5° |
| C3 | C2 | O2 | 111.3° | 109.5° |
| C2 | C3 | C4 | 121.5° | 109.0° |
| C2 | C3 | O3 | 112.1° | 109.6° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | H3 | 103.4° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 111.0° | 109.6° |
| C3 | C4 | C5 | 117.1° | 109.2° |
| C3 | C4 | O4 | 111.2° | 109.5° |
| C4 | C3 | H3 | 103.1° | 109.5° |
| C3 | C4 | H4 | 104.8° | 109.5° |
| O3 | C3 | H3 | 103.3° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 112.4° | 109.5° |
| C4 | C5 | C6 | 116.2° | 109.5° |
| C4 | C5 | O5 | 110.8° | 109.4° |
| C5 | C4 | H4 | 104.4° | 109.5° |
| C4 | C5 | H5 | 106.7° | 109.5° |
| O4 | C4 | H4 | 105.7° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C6 | C5 | O5 | 107.1° | 109.4° |
| C5 | C6 | O6 | 107.0° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H61 | 110.1° | 109.5° |
| C5 | C6 | H62 | 110.1° | 109.5° |
| O5 | C5 | H5 | 107.2° | 109.5° |
| O6 | C6 | H61 | 110.1° | 109.5° |
| O6 | C6 | H62 | 110.1° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 113.9° |
| OAN | SBN | OAO | 112.0° | 121.0° |
| OAN | SBN | N | 110.2° | 104.3° |
| OAO | SBN | N | 112.9° | 104.3° |
| SBN | N | CD1 | 116.7° | 125.7° |
| SBN | N | CA | 121.2° | 125.6° |
| CD1 | N | CA | 105.9° | 108.7° |
| N | CD1 | CG | 109.0° | 104.8° |
| N | CD1 | H14 | 109.6° | 110.4° |
| N | CD1 | H12 | 109.6° | 110.4° |
| N | CA | CB | 103.5° | 107.2° |
| N | CA | C | 118.6° | 109.8° |
| N | CA | H20 | 110.8° | 109.9° |
| CD1 | CG | OD2 | 107.6° | 111.0° |
| CD1 | CG | CB | 105.1° | 101.6° |
| CG | CD1 | H14 | 109.6° | 110.4° |
| CD1 | CG | H15 | 108.9° | 111.0° |
| CG | CD1 | H12 | 109.6° | 110.3° |
| OD2 | CG | CB | 106.5° | 111.0° |
| CG | OD2 | SBM | 119.9° | 113.9° |
| OD2 | CG | H15 | 110.4° | 110.9° |
| CG | CB | CA | 106.5° | 103.0° |
| CB | CG | H15 | 117.7° | 111.1° |
| CG | CB | H18 | 110.2° | 110.8° |
| CG | CB | H19 | 110.2° | 110.7° |
| OD2 | SBM | OAL | 106.5° | 106.4° |
| OD2 | SBM | OAM | 105.9° | 106.4° |
| OD2 | SBM | NAF | 106.7° | 107.2° |
| OAL | SBM | OAM | 112.9° | 123.1° |
| OAL | SBM | NAF | 108.1° | 106.4° |
| OAM | SBM | NAF | 116.1° | 106.4° |
| SBM | NAF | H16 | 109.5° | 120.0° |
| SBM | NAF | H17 | 109.4° | 120.0° |
| CB | CA | C | 103.7° | 110.0° |
| CA | CB | H18 | 110.2° | 110.8° |
| CA | CB | H19 | 110.2° | 110.5° |
| CB | CA | H20 | 109.9° | 109.8° |
| CA | C | O | 118.6° | 120.0° |
| CA | C | OAS | 121.1° | 120.0° |
| C | CA | H20 | 109.8° | 110.0° |
| O | C | OAS | 120.3° | 120.0° |
| C | OAS | CAA | 119.2° | 117.0° |
| OAS | CAA | H21 | 109.5° | 109.5° |
| OAS | CAA | H22 | 109.4° | 109.5° |
| OAS | CAA | H23 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H14 | CD1 | H12 | 109.5° | 110.4° |
| H16 | NAF | H17 | 109.5° | 120.0° |
| H18 | CB | H19 | 109.5° | 110.8° |
| H21 | CAA | H22 | 109.5° | 109.4° |
| H21 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | SBN | 110.0° | 120.0° |
| C2 | C1 | O5 | H1 | 133.6° | 120.0° |
| C2 | C1 | SBN | H1 | 125.5° | 120.1° |
| C1 | C2 | C3 | O2 | 120.4° | 119.9° |
| C1 | C2 | C3 | H2 | 120.8° | 119.9° |
| C1 | C2 | O2 | H2 | 116.3° | 120.1° |
| C1 | C2 | C3 | C4 | 20.4° | 56.9° |
| C1 | C2 | C3 | O3 | 114.2° | 176.9° |
| C2 | C1 | O5 | C5 | 54.7° | 61.2° |
| C2 | C1 | SBN | OAN | 42.1° | 67.3° |
| C2 | C1 | SBN | OAO | 160.9° | 69.4° |
| C2 | C1 | SBN | N | 77.3° | 179.0° |
| C1 | C2 | C3 | H3 | 135.2° | 62.8° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| O5 | C1 | SBN | H1 | 121.3° | 120.0° |
| O5 | C1 | C2 | C3 | 50.4° | 57.6° |
| O5 | C1 | C2 | O2 | 173.5° | 62.3° |
| C1 | O5 | C5 | C4 | 22.8° | 61.2° |
| C1 | O5 | C5 | C6 | 104.9° | 178.8° |
| O5 | C1 | SBN | OAN | 71.0° | 52.6° |
| O5 | C1 | SBN | OAO | 47.8° | 170.7° |
| O5 | C1 | SBN | N | 169.5° | 59.0° |
| O5 | C1 | C2 | H2 | 70.3° | 177.6° |
| C1 | O5 | C5 | H5 | 138.8° | 58.8° |
| SBN | C1 | C2 | C3 | 154.6° | 62.4° |
| SBN | C1 | C2 | O2 | 82.3° | 177.7° |
| SBN | C1 | O5 | C5 | 164.7° | 58.8° |
| C1 | SBN | OAN | OAO | 114.1° | 131.4° |
| C1 | SBN | OAN | N | 119.4° | 111.8° |
| C1 | SBN | OAO | N | 120.0° | 111.8° |
| C1 | SBN | N | CD1 | 161.5° | 84.2° |
| C1 | SBN | N | CA | 66.9° | 96.1° |
| SBN | C1 | C2 | H2 | 33.9° | 57.6° |
| C3 | C2 | O2 | H2 | 118.7° | 120.1° |
| C2 | C3 | C4 | O3 | 135.0° | 119.9° |
| C2 | C3 | C4 | H3 | 115.0° | 119.8° |
| C2 | C3 | O3 | H3 | 110.7° | 120.2° |
| C2 | C3 | C4 | C5 | 11.3° | 57.0° |
| C2 | C3 | C4 | O4 | 119.9° | 63.0° |
| C3 | C2 | C1 | H1 | 83.5° | 177.5° |
| C2 | C3 | C4 | H4 | 126.4° | 176.9° |
| C3 | C2 | O2 | HO2 | 55.0° | 60.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| O2 | C2 | C3 | C4 | 140.7° | 63.0° |
| O2 | C2 | C3 | O3 | 6.2° | 56.9° |
| O2 | C2 | C1 | H1 | 39.6° | 57.6° |
| O2 | C2 | C3 | H3 | 104.4° | 177.2° |
| C4 | C3 | O3 | H3 | 109.9° | 120.2° |
| C3 | C4 | C5 | O4 | 130.6° | 119.9° |
| C3 | C4 | C5 | H4 | 115.4° | 119.9° |
| C3 | C4 | O4 | H4 | 113.2° | 120.1° |
| C3 | C4 | C5 | C6 | 133.2° | 177.6° |
| C3 | C4 | C5 | O5 | 10.7° | 57.7° |
| C4 | C3 | C2 | H2 | 100.5° | 176.9° |
| C3 | C4 | C5 | H5 | 105.6° | 62.4° |
| C4 | C3 | O3 | HO3 | 40.6° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
| O3 | C3 | C4 | C5 | 146.3° | 176.9° |
| O3 | C3 | C4 | O4 | 15.1° | 56.9° |
| O3 | C3 | C2 | H2 | 125.0° | 63.2° |
| O3 | C3 | C4 | H4 | 98.6° | 63.2° |
| C5 | C4 | O4 | H4 | 113.2° | 120.2° |
| C4 | C5 | C6 | O5 | 124.4° | 119.9° |
| C4 | C5 | C6 | H5 | 120.2° | 120.0° |
| C4 | C5 | O5 | H5 | 116.0° | 120.0° |
| C4 | C5 | C6 | O6 | 146.6° | 175.9° |
| C5 | C4 | C3 | H3 | 103.7° | 62.8° |
| C4 | C5 | C6 | H61 | 93.7° | 64.1° |
| C4 | C5 | C6 | H62 | 27.1° | 55.9° |
| C5 | C4 | O4 | HO4 | 46.4° | 60.3° |
| O4 | C4 | C5 | C6 | 2.6° | 57.7° |
| O4 | C4 | C5 | O5 | 119.9° | 62.2° |
| O4 | C4 | C3 | H3 | 125.1° | 177.3° |
| O4 | C4 | C5 | H5 | 123.7° | 177.7° |
| C6 | C5 | O5 | H5 | 116.3° | 120.0° |
| C5 | C6 | O6 | H61 | 119.6° | 120.0° |
| C5 | C6 | O6 | H62 | 119.6° | 120.0° |
| C6 | C5 | C4 | H4 | 111.4° | 62.5° |
| C5 | C6 | H61 | H62 | 121.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 88.9° | 64.3° |
| C5 | O5 | C1 | H1 | 78.9° | 178.8° |
| O5 | C5 | C4 | H4 | 126.1° | 177.6° |
| O5 | C5 | C6 | H61 | 30.7° | 55.8° |
| O5 | C5 | C6 | H62 | 151.5° | 175.8° |
| O6 | C6 | C5 | H5 | 26.5° | 55.8° |
| O6 | C6 | H61 | H62 | 121.1° | 120.0° |
| OAN | SBN | OAO | N | 125.1° | 116.8° |
| OAN | SBN | N | CD1 | 44.5° | 31.9° |
| OAN | SBN | N | CA | 176.1° | 147.8° |
| OAN | SBN | C1 | H1 | 167.7° | 172.6° |
| OAO | SBN | N | CD1 | 81.5° | 159.8° |
| OAO | SBN | N | CA | 50.1° | 20.0° |
| OAO | SBN | C1 | H1 | 73.5° | 50.7° |
| SBN | N | CD1 | CA | 138.3° | 179.8° |
| SBN | N | CD1 | CG | 135.2° | 155.9° |
| SBN | N | CA | CB | 117.5° | 178.8° |
| SBN | N | CA | C | 128.4° | 61.6° |
| N | SBN | C1 | H1 | 48.2° | 61.0° |
| SBN | N | CD1 | H14 | 15.3° | 37.1° |
| SBN | N | CA | H20 | 0.2° | 59.5° |
| SBN | N | CD1 | H12 | 104.9° | 85.3° |
| N | CD1 | CG | H14 | 119.9° | 118.8° |
| N | CD1 | CG | H12 | 119.9° | 118.8° |
| N | CD1 | CG | OD2 | 132.1° | 81.0° |
| N | CD1 | CG | CB | 18.9° | 37.0° |
| CD1 | N | CA | CB | 18.5° | 1.4° |
| CD1 | N | CA | C | 95.6° | 118.1° |
| N | CD1 | H14 | H12 | 120.2° | 122.3° |
| N | CD1 | CG | H15 | 108.1° | 155.1° |
| CD1 | N | CA | H20 | 136.2° | 120.7° |
| CA | N | CD1 | CG | 3.1° | 24.3° |
| N | CA | CB | CG | 32.5° | 21.9° |
| N | CA | CB | C | 124.4° | 119.4° |
| N | CA | CB | H20 | 118.4° | 119.4° |
| N | CA | C | H20 | 128.7° | 121.1° |
| N | CA | C | O | 126.1° | 0.0° |
| N | CA | C | OAS | 55.5° | 180.0° |
| CA | N | CD1 | H14 | 123.0° | 143.2° |
| N | CA | CB | H18 | 87.1° | 140.4° |
| N | CA | CB | H19 | 152.0° | 96.4° |
| CA | N | CD1 | H12 | 116.9° | 94.5° |
| CD1 | CG | OD2 | CB | 112.3° | 112.2° |
| CD1 | CG | OD2 | H15 | 118.8° | 123.9° |
| CD1 | CG | CB | H15 | 121.4° | 118.1° |
| CD1 | CG | OD2 | SBM | 108.2° | 102.5° |
| CD1 | CG | CB | CA | 29.1° | 35.3° |
| CG | CD1 | H14 | H12 | 120.2° | 122.3° |
| CD1 | CG | CB | H18 | 90.4° | 153.8° |
| CD1 | CG | CB | H19 | 148.6° | 82.8° |
| OD2 | CG | CB | H15 | 124.5° | 123.8° |
| CG | OD2 | SBM | OAL | 50.7° | 173.2° |
| CG | OD2 | SBM | OAM | 171.1° | 40.3° |
| CG | OD2 | SBM | NAF | 64.7° | 73.3° |
| OD2 | CG | CB | CA | 143.1° | 82.8° |
| OD2 | CG | CD1 | H14 | 12.2° | 37.8° |
| OD2 | CG | CB | H18 | 23.6° | 35.8° |
| OD2 | CG | CB | H19 | 97.4° | 159.1° |
| OD2 | CG | CD1 | H12 | 107.9° | 160.1° |
| CB | CG | OD2 | SBM | 139.5° | 145.3° |
| CG | CB | CA | H18 | 119.5° | 118.5° |
| CG | CB | CA | H19 | 119.5° | 118.3° |
| CG | CB | CA | C | 91.9° | 141.3° |
| CB | CG | CD1 | H14 | 101.1° | 155.8° |
| CG | CB | H18 | H19 | 121.4° | 123.3° |
| CG | CB | CA | H20 | 150.9° | 97.5° |
| CB | CG | CD1 | H12 | 138.8° | 81.8° |
| OD2 | SBM | OAL | OAM | 115.8° | 122.9° |
| OD2 | SBM | OAL | NAF | 114.4° | 114.1° |
| OD2 | SBM | OAM | NAF | 118.2° | 114.2° |
| SBM | OD2 | CG | H15 | 10.6° | 21.3° |
| OD2 | SBM | NAF | H16 | 180.0° | 150.0° |
| OD2 | SBM | NAF | H17 | 60.0° | 30.0° |
| OAL | SBM | OAM | NAF | 125.6° | 122.9° |
| OAL | SBM | NAF | H16 | 65.7° | 36.5° |
| OAL | SBM | NAF | H17 | 54.3° | 143.5° |
| OAM | SBM | NAF | H16 | 62.3° | 96.4° |
| OAM | SBM | NAF | H17 | 177.7° | 83.6° |
| SBM | NAF | H16 | H17 | 120.0° | 180.0° |
| CB | CA | C | H20 | 117.3° | 121.1° |
| CB | CA | C | O | 119.9° | 117.8° |
| CB | CA | C | OAS | 58.5° | 62.1° |
| CA | CB | CG | H15 | 92.4° | 153.4° |
| CA | CB | H18 | H19 | 121.4° | 123.0° |
| CA | C | O | OAS | 178.5° | 180.0° |
| CA | C | OAS | CAA | 148.9° | 180.0° |
| C | CA | CB | H18 | 148.6° | 100.2° |
| C | CA | CB | H19 | 27.6° | 23.0° |
| O | C | OAS | CAA | 29.5° | 0.1° |
| O | C | CA | H20 | 2.6° | 121.1° |
| OAS | C | CA | H20 | 175.8° | 58.9° |
| C | OAS | CAA | H21 | 180.0° | 180.0° |
| C | OAS | CAA | H22 | 60.0° | 60.1° |
| C | OAS | CAA | H23 | 60.0° | 59.9° |
| OAS | CAA | H21 | H22 | 120.0° | 120.0° |
| OAS | CAA | H21 | H23 | 120.0° | 120.1° |
| OAS | CAA | H22 | H23 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 155.8° | 62.5° |
| H2 | C2 | C3 | H3 | 14.4° | 57.1° |
| H2 | C2 | O2 | HO2 | 63.7° | 59.8° |
| H3 | C3 | C4 | H4 | 11.4° | 57.1° |
| H3 | C3 | O3 | HO3 | 69.3° | 59.8° |
| H4 | C4 | C5 | H5 | 9.7° | 57.5° |
| H4 | C4 | O4 | HO4 | 66.8° | 59.8° |
| H5 | C5 | C6 | H61 | 146.1° | 175.9° |
| H5 | C5 | C6 | H62 | 93.1° | 64.2° |
| H61 | C6 | O6 | HO6 | 60.4° | 59.9° |
| H62 | C6 | O6 | HO6 | 60.4° | 60.1° |
| H14 | CD1 | CG | H15 | 131.9° | 86.0° |
| H15 | CG | CB | H18 | 148.1° | 88.0° |
| H15 | CG | CB | H19 | 27.2° | 35.3° |
| H15 | CG | CD1 | H12 | 11.8° | 36.3° |
| H18 | CB | CA | H20 | 31.3° | 21.0° |
| H19 | CB | CA | H20 | 89.6° | 144.2° |
| H21 | CAA | H22 | H23 | 120.0° | 120.0° |
