MBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O6 | sing | 1.43Å | 1.43Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.11Å | |
| O6 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C12 | sing | 1.47Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C12 | C4 | trip | 1.17Å | 1.21Å | |
| C4 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.46Å | 1.44Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | O1 | sing | 1.34Å | 1.31Å | |
| O1 | HO11 | sing | 0.97Å | 0.95Å | |
| N1 | S11 | sing | 1.66Å | 1.70Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| S11 | O3 | doub | 1.42Å | 1.54Å | |
| S11 | O4 | doub | 1.42Å | 1.58Å | |
| S11 | C21 | sing | 1.76Å | 1.73Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C6 | sing | 1.48Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| C6 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C36 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H321 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.39Å | 1.37Å | Aromatic |
| C33 | H331 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | O5 | sing | 1.36Å | 1.24Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | H351 | sing | 1.08Å | 1.10Å | |
| C36 | H361 | sing | 1.08Å | 1.10Å | |
| O5 | C7 | sing | 1.43Å | 1.39Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | H51 | 111.5° | 109.5° |
| O6 | C5 | H52 | 111.5° | 109.4° |
| O6 | C5 | H53 | 111.5° | 109.4° |
| C5 | O6 | C16 | 111.5° | 106.8° |
| H51 | C5 | H52 | 111.5° | 109.5° |
| H51 | C5 | H53 | 111.5° | 109.5° |
| H52 | C5 | H53 | 98.9° | 109.5° |
| O6 | C16 | C12 | 114.5° | 109.5° |
| O6 | C16 | H161 | 110.3° | 109.4° |
| O6 | C16 | H162 | 110.3° | 109.5° |
| C12 | C16 | H161 | 110.4° | 109.5° |
| C12 | C16 | H162 | 110.4° | 109.5° |
| C16 | C12 | C4 | 178.1° | 179.9° |
| H161 | C16 | H162 | 100.0° | 109.5° |
| C12 | C4 | C3 | 178.3° | 180.0° |
| C4 | C3 | C2 | 129.2° | 109.5° |
| C4 | C3 | H31 | 105.3° | 109.4° |
| C4 | C3 | H32 | 105.3° | 109.5° |
| C2 | C3 | H31 | 105.4° | 109.5° |
| C2 | C3 | H32 | 105.4° | 109.5° |
| C3 | C2 | C1 | 112.9° | 109.4° |
| C3 | C2 | N1 | 107.7° | 109.5° |
| C3 | C2 | H21 | 106.7° | 109.4° |
| H31 | C3 | H32 | 103.9° | 109.4° |
| C1 | C2 | N1 | 103.7° | 109.5° |
| C1 | C2 | H21 | 110.5° | 109.5° |
| C2 | C1 | O2 | 122.4° | 120.0° |
| C2 | C1 | O1 | 117.5° | 120.0° |
| N1 | C2 | H21 | 115.5° | 109.5° |
| C2 | N1 | S11 | 126.2° | 120.0° |
| C2 | N1 | HN1 | 106.3° | 120.0° |
| O2 | C1 | O1 | 120.0° | 120.0° |
| C1 | O1 | HO11 | 117.5° | 120.0° |
| S11 | N1 | HN1 | 106.3° | 120.0° |
| N1 | S11 | O3 | 111.2° | 105.8° |
| N1 | S11 | O4 | 102.4° | 105.7° |
| N1 | S11 | C21 | 113.9° | 107.4° |
| O3 | S11 | O4 | 112.7° | 125.4° |
| O3 | S11 | C21 | 105.7° | 105.8° |
| O4 | S11 | C21 | 111.1° | 105.7° |
| S11 | C21 | C22 | 120.0° | 119.8° |
| S11 | C21 | C26 | 120.5° | 119.9° |
| C22 | C21 | C26 | 119.4° | 120.3° |
| C21 | C22 | C23 | 121.0° | 120.1° |
| C21 | C22 | H221 | 119.4° | 120.0° |
| C21 | C26 | C25 | 119.2° | 120.1° |
| C21 | C26 | H261 | 120.6° | 120.0° |
| C23 | C22 | H221 | 119.7° | 119.9° |
| C22 | C23 | C24 | 120.2° | 119.8° |
| C22 | C23 | H231 | 120.2° | 120.1° |
| C24 | C23 | H231 | 119.5° | 120.1° |
| C23 | C24 | C25 | 118.6° | 119.8° |
| C23 | C24 | C6 | 119.0° | 120.1° |
| C25 | C24 | C6 | 122.2° | 120.1° |
| C24 | C25 | C26 | 121.5° | 119.9° |
| C24 | C25 | H251 | 119.7° | 120.1° |
| C24 | C6 | C32 | 118.2° | 120.1° |
| C24 | C6 | C36 | 122.2° | 120.1° |
| C26 | C25 | H251 | 118.8° | 120.0° |
| C25 | C26 | H261 | 120.2° | 119.9° |
| C32 | C6 | C36 | 119.1° | 119.8° |
| C6 | C32 | C33 | 121.1° | 119.9° |
| C6 | C32 | H321 | 120.1° | 120.0° |
| C6 | C36 | C35 | 120.0° | 120.0° |
| C6 | C36 | H361 | 120.3° | 120.0° |
| C33 | C32 | H321 | 118.8° | 120.0° |
| C32 | C33 | C34 | 119.4° | 120.0° |
| C32 | C33 | H331 | 120.5° | 119.9° |
| C34 | C33 | H331 | 120.1° | 120.0° |
| C33 | C34 | C35 | 120.9° | 120.1° |
| C33 | C34 | O5 | 117.5° | 119.9° |
| C35 | C34 | O5 | 121.6° | 120.0° |
| C34 | C35 | C36 | 119.4° | 120.1° |
| C34 | C35 | H351 | 120.9° | 120.0° |
| C34 | O5 | C7 | 121.1° | 106.8° |
| C36 | C35 | H351 | 119.7° | 119.9° |
| C35 | C36 | H361 | 119.7° | 120.0° |
| O5 | C7 | H71 | 121.0° | 109.5° |
| O5 | C7 | H72 | 108.0° | 109.5° |
| O5 | C7 | H73 | 108.0° | 109.6° |
| H71 | C7 | H72 | 108.1° | 109.4° |
| H71 | C7 | H73 | 108.1° | 109.4° |
| H72 | C7 | H73 | 101.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | H51 | H52 | 125.2° | 120.0° |
| O6 | C5 | H51 | H53 | 125.3° | 120.0° |
| O6 | C5 | H52 | H53 | 117.4° | 119.9° |
| C5 | O6 | C16 | C12 | 173.4° | 175.2° |
| C5 | O6 | C16 | H161 | 48.2° | 55.1° |
| C5 | O6 | C16 | H162 | 61.3° | 64.8° |
| H51 | C5 | H52 | H53 | 117.4° | 120.1° |
| H51 | C5 | O6 | C16 | 180.0° | 175.1° |
| H52 | C5 | O6 | C16 | 54.8° | 64.9° |
| H53 | C5 | O6 | C16 | 54.7° | 55.1° |
| O6 | C16 | C12 | H161 | 125.2° | 120.0° |
| O6 | C16 | C12 | H162 | 125.2° | 120.0° |
| O6 | C16 | H161 | H162 | 116.2° | 119.9° |
| O6 | C16 | C12 | C4 | 120.5° | 102.5° |
| C12 | C16 | H161 | H162 | 116.3° | 120.0° |
| C16 | C12 | C4 | C3 | 135.1° | 141.6° |
| H161 | C16 | C12 | C4 | 114.3° | 17.4° |
| H162 | C16 | C12 | C4 | 4.7° | 137.5° |
| C12 | C4 | C3 | C2 | 123.7° | 64.1° |
| C12 | C4 | C3 | H31 | 1.5° | 55.9° |
| C12 | C4 | C3 | H32 | 111.0° | 175.8° |
| C4 | C3 | C2 | H31 | 125.2° | 120.0° |
| C4 | C3 | C2 | H32 | 125.3° | 120.0° |
| C4 | C3 | H31 | H32 | 110.5° | 120.0° |
| C4 | C3 | C2 | C1 | 65.2° | 174.7° |
| C4 | C3 | C2 | N1 | 179.1° | 65.3° |
| C4 | C3 | C2 | H21 | 56.4° | 54.7° |
| C2 | C3 | H31 | H32 | 110.6° | 120.0° |
| C3 | C2 | C1 | N1 | 116.3° | 120.0° |
| C3 | C2 | C1 | H21 | 119.4° | 120.0° |
| C3 | C2 | N1 | H21 | 119.1° | 120.0° |
| C3 | C2 | C1 | O2 | 81.4° | 90.0° |
| C3 | C2 | C1 | O1 | 101.1° | 90.0° |
| C3 | C2 | N1 | S11 | 161.5° | 144.8° |
| C3 | C2 | N1 | HN1 | 73.3° | 35.1° |
| H31 | C3 | C2 | C1 | 169.6° | 65.3° |
| H31 | C3 | C2 | N1 | 55.7° | 54.7° |
| H31 | C3 | C2 | H21 | 68.8° | 174.7° |
| H32 | C3 | C2 | C1 | 60.1° | 54.7° |
| H32 | C3 | C2 | N1 | 53.8° | 174.6° |
| H32 | C3 | C2 | H21 | 178.4° | 65.4° |
| C1 | C2 | N1 | H21 | 121.0° | 120.1° |
| C2 | C1 | O2 | O1 | 177.5° | 179.9° |
| C2 | C1 | O1 | HO11 | 180.0° | 179.9° |
| C1 | C2 | N1 | S11 | 78.7° | 95.2° |
| C1 | C2 | N1 | HN1 | 46.6° | 84.9° |
| N1 | C2 | C1 | O2 | 34.9° | 150.0° |
| N1 | C2 | C1 | O1 | 142.7° | 30.0° |
| C2 | N1 | S11 | HN1 | 125.2° | 179.9° |
| C2 | N1 | S11 | O3 | 44.3° | 177.7° |
| C2 | N1 | S11 | O4 | 164.9° | 47.5° |
| C2 | N1 | S11 | C21 | 75.1° | 65.1° |
| H21 | C2 | C1 | O2 | 159.2° | 29.9° |
| H21 | C2 | C1 | O1 | 18.3° | 150.0° |
| H21 | C2 | N1 | S11 | 42.4° | 24.9° |
| H21 | C2 | N1 | HN1 | 167.6° | 155.1° |
| O2 | C1 | O1 | HO11 | 2.4° | 0.0° |
| N1 | S11 | O3 | O4 | 114.3° | 123.1° |
| N1 | S11 | O3 | C21 | 124.1° | 113.8° |
| N1 | S11 | O4 | C21 | 122.0° | 113.7° |
| N1 | S11 | C21 | C22 | 76.4° | 94.7° |
| N1 | S11 | C21 | C26 | 105.6° | 85.6° |
| HN1 | N1 | S11 | O3 | 169.5° | 2.2° |
| HN1 | N1 | S11 | O4 | 69.9° | 132.6° |
| HN1 | N1 | S11 | C21 | 50.1° | 114.8° |
| O3 | S11 | O4 | C21 | 118.4° | 123.1° |
| O3 | S11 | C21 | C22 | 161.2° | 17.9° |
| O3 | S11 | C21 | C26 | 16.9° | 161.7° |
| O4 | S11 | C21 | C22 | 38.6° | 152.7° |
| O4 | S11 | C21 | C26 | 139.4° | 27.0° |
| S11 | C21 | C22 | C26 | 178.1° | 179.7° |
| S11 | C21 | C22 | C23 | 178.0° | 180.0° |
| S11 | C21 | C22 | H221 | 2.0° | 0.0° |
| S11 | C21 | C26 | C25 | 176.5° | 179.8° |
| S11 | C21 | C26 | H261 | 3.5° | 0.3° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H231 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 1.5° | 0.5° |
| C22 | C21 | C26 | H261 | 178.4° | 180.0° |
| C26 | C21 | C22 | C23 | 0.0° | 0.3° |
| C26 | C21 | C22 | H221 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 3.1° | 0.5° |
| C21 | C26 | C25 | H261 | 180.0° | 179.5° |
| C21 | C26 | C25 | H251 | 177.0° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.5° | 0.0° |
| C22 | C23 | C24 | C6 | 176.6° | 180.0° |
| H221 | C22 | C23 | C24 | 180.0° | 180.0° |
| H221 | C22 | C23 | H231 | 0.0° | 0.0° |
| C23 | C24 | C25 | C6 | 175.0° | 180.0° |
| C23 | C24 | C25 | C26 | 3.0° | 0.2° |
| C23 | C24 | C25 | H251 | 177.0° | 179.9° |
| C23 | C24 | C6 | C32 | 160.5° | 144.1° |
| C23 | C24 | C6 | C36 | 11.4° | 36.2° |
| H231 | C23 | C24 | C25 | 178.5° | 180.0° |
| H231 | C23 | C24 | C6 | 3.3° | 0.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.8° |
| C24 | C25 | C26 | H261 | 176.9° | 180.0° |
| C25 | C24 | C6 | C32 | 14.5° | 36.0° |
| C25 | C24 | C6 | C36 | 173.6° | 143.7° |
| C6 | C24 | C25 | C26 | 178.0° | 179.8° |
| C6 | C24 | C25 | H251 | 2.0° | 0.0° |
| C24 | C6 | C32 | C36 | 172.1° | 179.7° |
| C24 | C6 | C32 | C33 | 176.6° | 180.0° |
| C24 | C6 | C32 | H321 | 3.4° | 0.0° |
| C24 | C6 | C36 | C35 | 176.2° | 179.7° |
| C24 | C6 | C36 | H361 | 3.8° | 0.4° |
| H251 | C25 | C26 | H261 | 3.1° | 0.2° |
| C6 | C32 | C33 | H321 | 180.0° | 180.0° |
| C6 | C32 | C33 | C34 | 3.0° | 0.0° |
| C6 | C32 | C33 | H331 | 176.9° | 180.0° |
| C32 | C6 | C36 | C35 | 4.4° | 0.6° |
| C32 | C6 | C36 | H361 | 175.6° | 179.9° |
| C36 | C6 | C32 | C33 | 4.5° | 0.3° |
| C36 | C6 | C32 | H321 | 175.5° | 179.7° |
| C6 | C36 | C35 | C34 | 2.9° | 0.6° |
| C6 | C36 | C35 | H361 | 180.0° | 179.3° |
| C6 | C36 | C35 | H351 | 177.1° | 179.7° |
| C32 | C33 | C34 | H331 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 1.5° | 0.0° |
| C32 | C33 | C34 | O5 | 179.8° | 180.0° |
| H321 | C32 | C33 | C34 | 177.0° | 180.0° |
| H321 | C32 | C33 | H331 | 3.0° | 0.0° |
| C33 | C34 | C35 | O5 | 178.3° | 180.0° |
| C33 | C34 | C35 | C36 | 1.4° | 0.3° |
| C33 | C34 | C35 | H351 | 178.5° | 180.0° |
| C33 | C34 | O5 | C7 | 162.7° | 179.9° |
| H331 | C33 | C34 | C35 | 178.5° | 179.9° |
| H331 | C33 | C34 | O5 | 0.1° | 0.1° |
| C34 | C35 | C36 | H351 | 180.0° | 179.7° |
| C34 | C35 | C36 | H361 | 177.1° | 180.0° |
| C35 | C34 | O5 | C7 | 19.0° | 0.1° |
| O5 | C34 | C35 | C36 | 179.7° | 179.7° |
| O5 | C34 | C35 | H351 | 0.3° | 0.0° |
| C34 | O5 | C7 | H71 | 180.0° | 180.0° |
| C34 | O5 | C7 | H72 | 54.7° | 60.1° |
| C34 | O5 | C7 | H73 | 54.7° | 60.0° |
| H351 | C35 | C36 | H361 | 2.9° | 0.3° |
| O5 | C7 | H71 | H72 | 125.3° | 120.0° |
| O5 | C7 | H71 | H73 | 125.2° | 120.1° |
| O5 | C7 | H72 | H73 | 113.6° | 120.1° |
| H71 | C7 | H72 | H73 | 113.7° | 119.9° |
