MSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | C42 | sing | 1.43Å | 1.52Å | |
| C3 | N4 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.32Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N8 | sing | 1.39Å | 1.43Å | |
| C6 | C7 | doub | 1.37Å | 1.44Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | S10 | doub | 1.71Å | 1.29Å | |
| C9 | N11 | sing | 1.35Å | 1.38Å | |
| N11 | C12 | sing | 1.46Å | 1.43Å | |
| N11 | H11N | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.49Å | |
| C12 | H12C | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.58Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | H14C | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C21 | sing | 1.38Å | 1.49Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.45Å | Aromatic |
| C16 | O41 | sing | 1.36Å | 1.35Å | |
| C18 | C19 | doub | 1.36Å | 1.43Å | Aromatic |
| C18 | H18C | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | H19C | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.41Å | 1.47Å | Aromatic |
| C20 | C23 | sing | 1.47Å | 1.54Å | |
| C21 | O22 | sing | 1.36Å | 1.38Å | |
| O22 | H22O | sing | 0.97Å | 0.95Å | |
| C23 | O24 | doub | 1.21Å | 1.23Å | |
| C23 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å | |
| O41 | C44 | sing | 1.43Å | 1.26Å | |
| C42 | N43 | trip | 1.14Å | 1.18Å | |
| C44 | H441 | sing | 1.09Å | 1.12Å | |
| C44 | H442 | sing | 1.09Å | 1.12Å | |
| C44 | H443 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C7 | 118.7° | 119.0° |
| C3 | C2 | C42 | 124.6° | 120.5° |
| C2 | C3 | N4 | 118.7° | 120.5° |
| C2 | C3 | HC3 | 122.1° | 119.7° |
| C7 | C2 | C42 | 116.6° | 120.5° |
| C2 | C7 | C6 | 121.0° | 118.5° |
| C2 | C7 | HC7 | 120.3° | 120.8° |
| C2 | C42 | N43 | 172.5° | 180.0° |
| N4 | C3 | HC3 | 119.2° | 119.8° |
| C3 | N4 | C5 | 123.8° | 121.7° |
| N4 | C5 | C6 | 119.5° | 120.9° |
| N4 | C5 | N8 | 118.9° | 119.5° |
| C6 | C5 | N8 | 121.5° | 119.6° |
| C5 | C6 | C7 | 118.2° | 119.4° |
| C5 | C6 | HC6 | 120.7° | 120.3° |
| C5 | N8 | C9 | 126.6° | 120.0° |
| C5 | N8 | HN8 | 106.2° | 120.0° |
| C7 | C6 | HC6 | 121.1° | 120.3° |
| C6 | C7 | HC7 | 118.6° | 120.7° |
| C9 | N8 | HN8 | 106.2° | 120.0° |
| N8 | C9 | S10 | 119.7° | 120.0° |
| N8 | C9 | N11 | 117.1° | 120.0° |
| S10 | C9 | N11 | 123.3° | 120.0° |
| C9 | N11 | C12 | 121.2° | 120.0° |
| C9 | N11 | H11N | 117.4° | 120.0° |
| C12 | N11 | H11N | 121.4° | 120.0° |
| N11 | C12 | C13 | 116.4° | 117.5° |
| N11 | C12 | C14 | 131.9° | 117.5° |
| N11 | C12 | H12C | 85.0° | 115.5° |
| C13 | C12 | C14 | 63.3° | 60.0° |
| C13 | C12 | H12C | 141.0° | 117.5° |
| C12 | C13 | C14 | 57.0° | 60.0° |
| C12 | C13 | H131 | 136.7° | 117.5° |
| C12 | C13 | H132 | 136.7° | 117.5° |
| C14 | C12 | H12C | 127.2° | 117.5° |
| C12 | C14 | C13 | 59.8° | 60.0° |
| C12 | C14 | C15 | 119.8° | 117.5° |
| C12 | C14 | H14C | 133.5° | 117.5° |
| C14 | C13 | H131 | 136.8° | 117.5° |
| C14 | C13 | H132 | 136.8° | 117.5° |
| C13 | C14 | C15 | 116.0° | 117.6° |
| C13 | C14 | H14C | 136.8° | 117.5° |
| H131 | C13 | H132 | 68.0° | 115.5° |
| C15 | C14 | H14C | 92.5° | 115.5° |
| C14 | C15 | C16 | 115.7° | 120.0° |
| C14 | C15 | C21 | 125.3° | 120.0° |
| C16 | C15 | C21 | 119.1° | 120.0° |
| C15 | C16 | C18 | 120.0° | 120.4° |
| C15 | C16 | O41 | 119.1° | 119.8° |
| C15 | C21 | C20 | 120.0° | 119.6° |
| C15 | C21 | O22 | 119.6° | 120.2° |
| C18 | C16 | O41 | 120.8° | 119.8° |
| C16 | C18 | C19 | 121.2° | 120.4° |
| C16 | C18 | H18C | 120.4° | 119.8° |
| C16 | O41 | C44 | 124.8° | 106.8° |
| C19 | C18 | H18C | 118.5° | 119.8° |
| C18 | C19 | C20 | 121.0° | 120.1° |
| C18 | C19 | H19C | 119.0° | 120.0° |
| C20 | C19 | H19C | 120.0° | 120.0° |
| C19 | C20 | C21 | 118.7° | 119.7° |
| C19 | C20 | C23 | 119.7° | 120.2° |
| C21 | C20 | C23 | 121.6° | 120.2° |
| C20 | C21 | O22 | 120.4° | 120.2° |
| C20 | C23 | O24 | 118.5° | 120.0° |
| C20 | C23 | C25 | 123.1° | 120.0° |
| C21 | O22 | H22O | 119.6° | 106.8° |
| O24 | C23 | C25 | 118.4° | 120.0° |
| C23 | C25 | H251 | 123.1° | 109.5° |
| C23 | C25 | H252 | 107.4° | 109.4° |
| C23 | C25 | H253 | 107.3° | 109.5° |
| H251 | C25 | H252 | 107.4° | 109.5° |
| H251 | C25 | H253 | 107.3° | 109.5° |
| H252 | C25 | H253 | 102.4° | 109.5° |
| O41 | C44 | H441 | 124.9° | 109.5° |
| O41 | C44 | H442 | 106.8° | 109.4° |
| O41 | C44 | H443 | 106.8° | 109.5° |
| H441 | C44 | H442 | 106.7° | 109.4° |
| H441 | C44 | H443 | 106.7° | 109.5° |
| H442 | C44 | H443 | 102.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C7 | C42 | 179.8° | 180.0° |
| C2 | C3 | N4 | HC3 | 180.0° | 179.8° |
| C2 | C3 | N4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | HC7 | 179.8° | 180.0° |
| C3 | C2 | C42 | N43 | 33.5° | 22.0° |
| C7 | C2 | C3 | N4 | 0.3° | 0.2° |
| C7 | C2 | C3 | HC3 | 179.7° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | HC7 | 180.0° | 180.0° |
| C2 | C7 | C6 | HC6 | 179.9° | 180.0° |
| C7 | C2 | C42 | N43 | 146.4° | 158.0° |
| C42 | C2 | C3 | N4 | 179.5° | 179.7° |
| C42 | C2 | C3 | HC3 | 0.5° | 0.1° |
| C42 | C2 | C7 | C6 | 179.7° | 180.0° |
| C42 | C2 | C7 | HC7 | 0.4° | 0.0° |
| C3 | N4 | C5 | C6 | 0.2° | 0.6° |
| C3 | N4 | C5 | N8 | 179.6° | 179.7° |
| HC3 | C3 | N4 | C5 | 179.9° | 179.7° |
| N4 | C5 | C6 | N8 | 179.8° | 179.8° |
| N4 | C5 | C6 | C7 | 0.3° | 0.3° |
| N4 | C5 | C6 | HC6 | 179.7° | 179.7° |
| N4 | C5 | N8 | C9 | 13.0° | 7.2° |
| N4 | C5 | N8 | HN8 | 112.3° | 172.9° |
| C5 | C6 | C7 | HC6 | 180.0° | 180.0° |
| C5 | C6 | C7 | HC7 | 179.9° | 180.0° |
| C6 | C5 | N8 | C9 | 166.8° | 172.6° |
| C6 | C5 | N8 | HN8 | 68.0° | 7.3° |
| N8 | C5 | C6 | C7 | 179.5° | 180.0° |
| N8 | C5 | C6 | HC6 | 0.6° | 0.0° |
| C5 | N8 | C9 | HN8 | 125.3° | 179.9° |
| C5 | N8 | C9 | S10 | 180.0° | 5.2° |
| C5 | N8 | C9 | N11 | 0.0° | 174.7° |
| HC6 | C6 | C7 | HC7 | 0.1° | 0.0° |
| N8 | C9 | S10 | N11 | 180.0° | 179.9° |
| N8 | C9 | N11 | C12 | 179.7° | 179.9° |
| N8 | C9 | N11 | H11N | 0.3° | 0.0° |
| HN8 | N8 | C9 | S10 | 54.7° | 174.7° |
| HN8 | N8 | C9 | N11 | 125.3° | 5.4° |
| S10 | C9 | N11 | C12 | 0.3° | 0.0° |
| S10 | C9 | N11 | H11N | 179.7° | 180.0° |
| C9 | N11 | C12 | H11N | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 157.4° | 141.3° |
| C9 | N11 | C12 | C14 | 125.8° | 150.1° |
| C9 | N11 | C12 | H12C | 11.6° | 4.3° |
| N11 | C12 | C13 | C14 | 125.8° | 107.5° |
| N11 | C12 | C13 | H12C | 117.3° | 145.0° |
| N11 | C12 | C14 | H12C | 122.2° | 145.1° |
| N11 | C12 | C13 | H131 | 0.5° | 145.0° |
| N11 | C12 | C13 | H132 | 108.9° | 0.0° |
| N11 | C12 | C14 | C15 | 2.1° | 0.0° |
| N11 | C12 | C14 | H14C | 129.9° | 145.0° |
| H11N | N11 | C12 | C13 | 22.6° | 38.7° |
| H11N | N11 | C12 | C14 | 54.1° | 29.9° |
| H11N | N11 | C12 | H12C | 168.5° | 175.7° |
| C13 | C12 | C14 | H12C | 135.2° | 107.4° |
| C12 | C13 | C14 | H131 | 125.2° | 107.5° |
| C12 | C13 | C14 | H132 | 125.2° | 107.5° |
| C12 | C13 | H131 | H132 | 135.8° | 145.7° |
| C13 | C12 | C14 | C15 | 104.6° | 107.6° |
| C13 | C12 | C14 | H14C | 127.6° | 107.5° |
| C12 | C14 | C15 | H14C | 145.0° | 145.6° |
| C12 | C14 | C15 | C16 | 123.3° | 125.3° |
| C12 | C14 | C15 | C21 | 57.1° | 54.1° |
| H12C | C12 | C13 | H131 | 117.8° | 0.0° |
| H12C | C12 | C13 | H132 | 8.3° | 145.0° |
| H12C | C12 | C14 | C15 | 120.2° | 145.0° |
| H12C | C12 | C14 | H14C | 7.7° | 0.1° |
| C14 | C13 | H131 | H132 | 135.9° | 145.6° |
| C13 | C14 | C15 | H14C | 146.5° | 145.7° |
| C13 | C14 | C15 | C16 | 168.2° | 56.7° |
| C13 | C14 | C15 | C21 | 11.5° | 122.8° |
| H131 | C13 | C14 | C15 | 14.4° | 145.0° |
| H131 | C13 | C14 | H14C | 111.9° | 0.1° |
| H132 | C13 | C14 | C15 | 124.0° | 0.0° |
| H132 | C13 | C14 | H14C | 2.3° | 145.0° |
| C14 | C15 | C16 | C21 | 179.7° | 179.5° |
| C14 | C15 | C16 | C18 | 179.4° | 180.0° |
| C14 | C15 | C16 | O41 | 0.3° | 0.3° |
| C14 | C15 | C21 | C20 | 179.3° | 180.0° |
| C14 | C15 | C21 | O22 | 0.6° | 0.3° |
| H14C | C14 | C15 | C16 | 21.7° | 89.1° |
| H14C | C14 | C15 | C21 | 157.9° | 91.5° |
| C15 | C16 | C18 | O41 | 179.7° | 179.7° |
| C15 | C16 | C18 | C19 | 0.1° | 0.2° |
| C15 | C16 | C18 | H18C | 179.8° | 179.8° |
| C16 | C15 | C21 | C20 | 0.3° | 0.5° |
| C16 | C15 | C21 | O22 | 179.8° | 179.8° |
| C15 | C16 | O41 | C44 | 140.5° | 179.8° |
| C21 | C15 | C16 | C18 | 0.2° | 0.5° |
| C21 | C15 | C16 | O41 | 179.9° | 179.8° |
| C15 | C21 | C20 | C19 | 0.1° | 0.2° |
| C15 | C21 | C20 | O22 | 179.9° | 179.7° |
| C15 | C21 | C20 | C23 | 179.7° | 179.7° |
| C15 | C21 | O22 | H22O | 179.9° | 93.8° |
| C16 | C18 | C19 | H18C | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 0.4° | 0.1° |
| C16 | C18 | C19 | H19C | 179.6° | 180.0° |
| C18 | C16 | O41 | C44 | 39.8° | 0.1° |
| O41 | C16 | C18 | C19 | 179.5° | 179.9° |
| O41 | C16 | C18 | H18C | 0.5° | 0.1° |
| C16 | O41 | C44 | H441 | 180.0° | 180.0° |
| C16 | O41 | C44 | H442 | 54.8° | 60.1° |
| C16 | O41 | C44 | H443 | 54.7° | 59.9° |
| C18 | C19 | C20 | H19C | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | C23 | 179.9° | 180.0° |
| H18C | C18 | C19 | C20 | 179.5° | 179.9° |
| H18C | C18 | C19 | H19C | 0.4° | 0.1° |
| C19 | C20 | C21 | C23 | 179.8° | 179.9° |
| C19 | C20 | C21 | O22 | 179.9° | 179.9° |
| C19 | C20 | C23 | O24 | 179.7° | 179.9° |
| C19 | C20 | C23 | C25 | 0.3° | 0.0° |
| H19C | C19 | C20 | C21 | 179.7° | 180.0° |
| H19C | C19 | C20 | C23 | 0.1° | 0.1° |
| C20 | C21 | O22 | H22O | 0.2° | 85.9° |
| C21 | C20 | C23 | O24 | 0.5° | 0.0° |
| C21 | C20 | C23 | C25 | 179.5° | 180.0° |
| C23 | C20 | C21 | O22 | 0.1° | 0.0° |
| C20 | C23 | O24 | C25 | 180.0° | 180.0° |
| C20 | C23 | C25 | H251 | 179.9° | 180.0° |
| C20 | C23 | C25 | H252 | 54.7° | 60.0° |
| C20 | C23 | C25 | H253 | 54.7° | 60.0° |
| O24 | C23 | C25 | H251 | 0.0° | 0.0° |
| O24 | C23 | C25 | H252 | 125.3° | 120.0° |
| O24 | C23 | C25 | H253 | 125.2° | 120.0° |
| C23 | C25 | H251 | H252 | 125.3° | 120.0° |
| C23 | C25 | H251 | H253 | 125.2° | 120.0° |
| C23 | C25 | H252 | H253 | 112.9° | 120.0° |
| H251 | C25 | H252 | H253 | 112.9° | 120.0° |
| O41 | C44 | H441 | H442 | 125.2° | 119.9° |
| O41 | C44 | H441 | H443 | 125.3° | 120.1° |
| O41 | C44 | H442 | H443 | 112.2° | 120.0° |
| H441 | C44 | H442 | H443 | 112.2° | 120.0° |
