SNP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.43Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.42Å | 1.44Å | Aromatic |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C12 | O2 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| O2 | H2O1 | sing | 0.97Å | 0.95Å | |
| C13 | N1 | sing | 1.47Å | 1.45Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| N1 | C14 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 1.01Å | 1.02Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 116.8° | 119.5° |
| C2 | C1 | O1 | 124.1° | 120.2° |
| C1 | C2 | C3 | 122.4° | 120.9° |
| C1 | C2 | H2 | 118.8° | 119.6° |
| C9 | C1 | O1 | 119.1° | 120.3° |
| C1 | C9 | C8 | 119.9° | 121.3° |
| C1 | C9 | C10 | 121.7° | 119.3° |
| C1 | O1 | C11 | 120.6° | 106.8° |
| C3 | C2 | H2 | 118.8° | 119.5° |
| C2 | C3 | C4 | 119.2° | 121.0° |
| C2 | C3 | H3 | 120.3° | 119.5° |
| C4 | C3 | H3 | 120.4° | 119.5° |
| C3 | C4 | C10 | 119.8° | 119.8° |
| C3 | C4 | H4 | 120.9° | 120.1° |
| C10 | C4 | H4 | 119.3° | 120.1° |
| C4 | C10 | C5 | 119.1° | 121.3° |
| C4 | C10 | C9 | 120.0° | 119.4° |
| C6 | C5 | C10 | 120.5° | 119.7° |
| C6 | C5 | H5 | 120.4° | 120.2° |
| C5 | C6 | C7 | 119.5° | 121.0° |
| C5 | C6 | H6 | 120.3° | 119.5° |
| C10 | C5 | H5 | 119.1° | 120.1° |
| C5 | C10 | C9 | 120.9° | 119.3° |
| C7 | C6 | H6 | 120.2° | 119.5° |
| C6 | C7 | C8 | 119.2° | 121.0° |
| C6 | C7 | H7 | 120.2° | 119.5° |
| C8 | C7 | H7 | 120.5° | 119.5° |
| C7 | C8 | C9 | 121.5° | 119.7° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C9 | C8 | H8 | 118.8° | 120.2° |
| C8 | C9 | C10 | 118.3° | 119.4° |
| O1 | C11 | C12 | 108.5° | 109.5° |
| O1 | C11 | H112 | 112.6° | 109.5° |
| O1 | C11 | H111 | 112.5° | 109.5° |
| C12 | C11 | H112 | 112.6° | 109.5° |
| C12 | C11 | H111 | 112.6° | 109.5° |
| C11 | C12 | O2 | 108.9° | 109.5° |
| C11 | C12 | C13 | 112.4° | 109.5° |
| C11 | C12 | H12 | 107.6° | 109.5° |
| H112 | C11 | H111 | 97.9° | 109.5° |
| O2 | C12 | C13 | 108.6° | 109.5° |
| O2 | C12 | H12 | 111.4° | 109.5° |
| C12 | O2 | H2O1 | 108.9° | 106.8° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C12 | C13 | N1 | 109.2° | 109.5° |
| C12 | C13 | H132 | 112.3° | 109.5° |
| C12 | C13 | H131 | 112.3° | 109.5° |
| N1 | C13 | H132 | 112.3° | 109.4° |
| N1 | C13 | H131 | 112.3° | 109.4° |
| C13 | N1 | C14 | 114.6° | 106.8° |
| C13 | N1 | H1 | 110.3° | 106.7° |
| H132 | C13 | H131 | 98.1° | 109.5° |
| C14 | N1 | H1 | 110.3° | 106.7° |
| N1 | C14 | C15 | 108.3° | 109.5° |
| N1 | C14 | C16 | 111.6° | 109.5° |
| N1 | C14 | H14 | 108.8° | 109.4° |
| C15 | C14 | C16 | 109.6° | 109.5° |
| C15 | C14 | H14 | 110.9° | 109.5° |
| C14 | C15 | H153 | 108.3° | 109.5° |
| C14 | C15 | H152 | 112.6° | 109.5° |
| C14 | C15 | H151 | 112.6° | 109.5° |
| C16 | C14 | H14 | 107.6° | 109.5° |
| C14 | C16 | H163 | 111.6° | 109.5° |
| C14 | C16 | H162 | 111.4° | 109.5° |
| C14 | C16 | H161 | 111.4° | 109.5° |
| H153 | C15 | H152 | 112.7° | 109.4° |
| H153 | C15 | H151 | 112.6° | 109.4° |
| H152 | C15 | H151 | 97.8° | 109.5° |
| H163 | C16 | H162 | 111.4° | 109.5° |
| H163 | C16 | H161 | 111.5° | 109.4° |
| H162 | C16 | H161 | 99.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | O1 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C9 | C8 | 180.0° | 179.6° |
| C2 | C1 | C9 | C10 | 0.3° | 0.5° |
| C2 | C1 | O1 | C11 | 36.7° | 0.1° |
| C9 | C1 | C2 | C3 | 0.2° | 0.2° |
| C9 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C9 | C10 | C4 | 0.3° | 0.4° |
| C1 | C9 | C10 | C5 | 179.9° | 179.7° |
| C1 | C9 | C8 | C7 | 179.9° | 179.8° |
| C1 | C9 | C8 | C10 | 179.8° | 179.2° |
| C1 | C9 | C8 | H8 | 0.0° | 0.5° |
| C9 | C1 | O1 | C11 | 143.2° | 179.8° |
| O1 | C1 | C2 | C3 | 179.9° | 179.9° |
| O1 | C1 | C2 | H2 | 0.1° | 0.1° |
| O1 | C1 | C9 | C8 | 0.1° | 0.5° |
| O1 | C1 | C9 | C10 | 179.8° | 179.7° |
| C1 | O1 | C11 | C12 | 172.0° | 180.0° |
| C1 | O1 | C11 | H112 | 46.7° | 60.0° |
| C1 | O1 | C11 | H111 | 62.7° | 60.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | C10 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C10 | H4 | 180.0° | 179.9° |
| C3 | C4 | C10 | C5 | 180.0° | 180.0° |
| C3 | C4 | C10 | C9 | 0.2° | 0.2° |
| H3 | C3 | C4 | C10 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C10 | C5 | C6 | 179.9° | 180.0° |
| C4 | C10 | C5 | C9 | 179.8° | 179.8° |
| C4 | C10 | C5 | H5 | 0.2° | 0.1° |
| C4 | C10 | C9 | C8 | 180.0° | 179.6° |
| H4 | C4 | C10 | C5 | 0.0° | 0.1° |
| H4 | C4 | C10 | C9 | 179.8° | 179.7° |
| C6 | C5 | C10 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C5 | C10 | C9 | 0.0° | 0.2° |
| C10 | C5 | C6 | C7 | 0.0° | 0.1° |
| C10 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.5° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H5 | C5 | C10 | C9 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.4° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 180.0° | 179.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| H7 | C7 | C8 | C9 | 180.0° | 179.7° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | C10 | 179.8° | 179.7° |
| O1 | C11 | C12 | H112 | 125.2° | 120.0° |
| O1 | C11 | C12 | H111 | 125.2° | 120.0° |
| O1 | C11 | H112 | H111 | 118.5° | 120.0° |
| O1 | C11 | C12 | O2 | 65.4° | 60.0° |
| O1 | C11 | C12 | C13 | 55.0° | 180.0° |
| O1 | C11 | C12 | H12 | 173.7° | 60.0° |
| C12 | C11 | H112 | H111 | 118.6° | 120.0° |
| C11 | C12 | O2 | C13 | 122.7° | 120.0° |
| C11 | C12 | O2 | H12 | 118.6° | 120.0° |
| C11 | C12 | C13 | H12 | 118.5° | 120.0° |
| C11 | C12 | O2 | H2O1 | 179.9° | 60.0° |
| C11 | C12 | C13 | N1 | 146.6° | 180.0° |
| C11 | C12 | C13 | H132 | 88.1° | 60.0° |
| C11 | C12 | C13 | H131 | 21.3° | 60.0° |
| H112 | C11 | C12 | O2 | 169.4° | 180.0° |
| H112 | C11 | C12 | C13 | 70.3° | 60.0° |
| H112 | C11 | C12 | H12 | 48.4° | 60.0° |
| H111 | C11 | C12 | O2 | 59.9° | 60.0° |
| H111 | C11 | C12 | C13 | 179.8° | 60.0° |
| H111 | C11 | C12 | H12 | 61.1° | 180.0° |
| O2 | C12 | C13 | H12 | 120.9° | 120.0° |
| O2 | C12 | C13 | N1 | 92.8° | 60.0° |
| O2 | C12 | C13 | H132 | 32.5° | 180.0° |
| O2 | C12 | C13 | H131 | 141.9° | 60.0° |
| C13 | C12 | O2 | H2O1 | 57.3° | 60.0° |
| C12 | C13 | N1 | H132 | 125.3° | 120.0° |
| C12 | C13 | N1 | H131 | 125.3° | 120.1° |
| C12 | C13 | H132 | H131 | 118.2° | 120.0° |
| C12 | C13 | N1 | C14 | 167.0° | 180.0° |
| C12 | C13 | N1 | H1 | 41.8° | 66.2° |
| H12 | C12 | O2 | H2O1 | 61.5° | 180.0° |
| H12 | C12 | C13 | N1 | 28.1° | 60.0° |
| H12 | C12 | C13 | H132 | 153.4° | 60.0° |
| H12 | C12 | C13 | H131 | 97.2° | 180.0° |
| N1 | C13 | H132 | H131 | 118.2° | 119.9° |
| C13 | N1 | C14 | H1 | 125.2° | 113.8° |
| C13 | N1 | C14 | C15 | 92.1° | 150.0° |
| C13 | N1 | C14 | C16 | 147.2° | 90.0° |
| C13 | N1 | C14 | H14 | 28.5° | 30.0° |
| H132 | C13 | N1 | C14 | 41.7° | 60.0° |
| H132 | C13 | N1 | H1 | 83.5° | 173.8° |
| H131 | C13 | N1 | C14 | 67.7° | 59.9° |
| H131 | C13 | N1 | H1 | 167.1° | 53.9° |
| N1 | C14 | C15 | C16 | 122.0° | 120.0° |
| N1 | C14 | C15 | H14 | 119.4° | 120.0° |
| N1 | C14 | C16 | H14 | 119.4° | 119.9° |
| N1 | C14 | C15 | H153 | 179.9° | 180.0° |
| N1 | C14 | C15 | H152 | 54.7° | 60.0° |
| N1 | C14 | C15 | H151 | 54.7° | 60.0° |
| N1 | C14 | C16 | H163 | 180.0° | 60.1° |
| N1 | C14 | C16 | H162 | 54.8° | 59.9° |
| N1 | C14 | C16 | H161 | 54.8° | 180.0° |
| H1 | N1 | C14 | C15 | 33.1° | 96.2° |
| H1 | N1 | C14 | C16 | 87.6° | 23.8° |
| H1 | N1 | C14 | H14 | 153.8° | 143.8° |
| C15 | C14 | C16 | H14 | 120.7° | 120.0° |
| C14 | C15 | H153 | H152 | 125.3° | 120.0° |
| C14 | C15 | H153 | H151 | 125.2° | 120.0° |
| C14 | C15 | H152 | H151 | 118.6° | 120.0° |
| C15 | C14 | C16 | H163 | 60.0° | 60.0° |
| C15 | C14 | C16 | H162 | 174.7° | 180.0° |
| C15 | C14 | C16 | H161 | 65.2° | 60.0° |
| C16 | C14 | C15 | H153 | 58.1° | 60.0° |
| C16 | C14 | C15 | H152 | 67.3° | 180.0° |
| C16 | C14 | C15 | H151 | 176.7° | 60.0° |
| C14 | C16 | H163 | H162 | 125.2° | 120.0° |
| C14 | C16 | H163 | H161 | 125.2° | 120.0° |
| C14 | C16 | H162 | H161 | 117.3° | 120.0° |
| H14 | C14 | C15 | H153 | 60.6° | 60.0° |
| H14 | C14 | C15 | H152 | 174.1° | 60.0° |
| H14 | C14 | C15 | H151 | 64.6° | NaN° |
| H14 | C14 | C16 | H163 | 60.6° | 180.0° |
| H14 | C14 | C16 | H162 | 64.6° | 60.0° |
| H14 | C14 | C16 | H161 | 174.1° | 60.0° |
| H153 | C15 | H152 | H151 | 118.5° | 120.0° |
| H163 | C16 | H162 | H161 | 117.4° | 120.0° |
