EMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C3 | sing | 1.36Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.50Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | O10 | sing | 1.45Å | 1.44Å | |
| O10 | C9 | sing | 1.34Å | 1.46Å | |
| O4 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C14 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O3 | C3 | 122.5° | 117.0° |
| O3 | C13 | H131 | 109.5° | 109.5° |
| O3 | C13 | H132 | 109.5° | 109.5° |
| O3 | C13 | H133 | 109.5° | 109.5° |
| O3 | C3 | C2 | 122.3° | 120.0° |
| O3 | C3 | C4 | 119.1° | 120.1° |
| C12 | C11 | O10 | 109.8° | 109.5° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.3° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.4° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C3 | C4 | O4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.2° | 119.8° |
| C2 | C1 | C7 | 119.0° | 119.9° |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C11 | O10 | C9 | 121.5° | 117.0° |
| O10 | C11 | H111 | 109.4° | 109.5° |
| O10 | C11 | H112 | 109.3° | 109.5° |
| O10 | C9 | C8 | 120.7° | 120.0° |
| O10 | C9 | O9 | 119.3° | 120.0° |
| O4 | C4 | C5 | 120.9° | 120.0° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C7 | C1 | C6 | 121.3° | 119.9° |
| C1 | C7 | C8 | 110.8° | 117.5° |
| C1 | C7 | C14 | 118.3° | 117.5° |
| C1 | C7 | H7 | 96.4° | 115.6° |
| C1 | C6 | C5 | 121.5° | 120.1° |
| C1 | C6 | H6 | 119.3° | 119.9° |
| C8 | C7 | C14 | 59.7° | 60.0° |
| C7 | C8 | C9 | 115.8° | 117.5° |
| C7 | C8 | C14 | 60.4° | 60.0° |
| C7 | C8 | H8 | 135.1° | 117.6° |
| C8 | C7 | H7 | 138.6° | 117.5° |
| C7 | C14 | C8 | 59.9° | 60.0° |
| C7 | C14 | H141 | 130.9° | 117.5° |
| C7 | C14 | H142 | 136.0° | 117.5° |
| C14 | C7 | H7 | 132.2° | 117.5° |
| C8 | C9 | O9 | 120.0° | 120.0° |
| C9 | C8 | C14 | 116.2° | 117.5° |
| C9 | C8 | H8 | 94.7° | 115.6° |
| C14 | C8 | H8 | 134.8° | 117.5° |
| C8 | C14 | H141 | 130.9° | 117.5° |
| C8 | C14 | H142 | 136.1° | 117.5° |
| C5 | C6 | H6 | 119.2° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| H111 | C11 | H112 | 109.7° | 109.4° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.6° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H141 | C14 | H142 | 74.7° | 115.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O3 | C3 | C2 | 45.7° | 0.0° |
| C13 | O3 | C3 | C4 | 134.3° | 180.0° |
| O3 | C13 | H131 | H132 | 120.0° | 120.0° |
| O3 | C13 | H131 | H133 | 120.0° | 120.0° |
| O3 | C13 | H132 | H133 | 120.0° | 120.0° |
| O3 | C3 | C2 | C4 | 180.0° | 179.9° |
| O3 | C3 | C2 | C1 | 180.0° | 180.0° |
| O3 | C3 | C4 | O4 | 0.1° | 0.0° |
| O3 | C3 | C4 | C5 | 179.9° | 179.7° |
| O3 | C3 | C2 | H2 | 0.0° | 0.1° |
| C3 | O3 | C13 | H131 | 44.9° | 180.0° |
| C3 | O3 | C13 | H132 | 75.1° | 60.0° |
| C3 | O3 | C13 | H133 | 164.9° | 60.0° |
| C12 | C11 | O10 | H111 | 120.0° | 120.1° |
| C12 | C11 | O10 | H112 | 119.9° | 120.0° |
| C12 | C11 | O10 | C9 | 71.9° | 180.0° |
| C12 | C11 | H111 | H112 | 119.9° | 119.9° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 119.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | O4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | C1 | C7 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | O4 | C5 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C3 | C4 | O4 | HO4 | 5.6° | 90.0° |
| C2 | C1 | C7 | C6 | 179.9° | 179.7° |
| C2 | C1 | C7 | C8 | 136.7° | 119.7° |
| C2 | C1 | C7 | C14 | 157.4° | 171.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C7 | H7 | 11.5° | 26.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C11 | O10 | C9 | C8 | 172.4° | 180.0° |
| C11 | O10 | C9 | O9 | 7.7° | 0.3° |
| O10 | C11 | H111 | H112 | 119.9° | 120.0° |
| O10 | C11 | C12 | H121 | 90.8° | 179.9° |
| O10 | C11 | C12 | H122 | 149.2° | 60.0° |
| O10 | C11 | C12 | H123 | 29.2° | 60.0° |
| O10 | C9 | C8 | C7 | 20.8° | 179.7° |
| O10 | C9 | C8 | O9 | 180.0° | 179.7° |
| O10 | C9 | C8 | C14 | 47.3° | 111.1° |
| C9 | O10 | C11 | H111 | 48.1° | 59.9° |
| C9 | O10 | C11 | H112 | 168.2° | 60.0° |
| O10 | C9 | C8 | H8 | 166.8° | 34.5° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | O4 | HO4 | 174.7° | 89.8° |
| C1 | C7 | C8 | C14 | 111.4° | 107.5° |
| C1 | C7 | C8 | H7 | 127.6° | 145.1° |
| C1 | C7 | C14 | H7 | 131.3° | 145.0° |
| C1 | C7 | C8 | C9 | 141.8° | 145.1° |
| C7 | C1 | C6 | C5 | 179.8° | 179.9° |
| C1 | C7 | C8 | H8 | 13.8° | 0.0° |
| C1 | C7 | C14 | H141 | 141.3° | 0.1° |
| C1 | C7 | C14 | H142 | 27.9° | 145.0° |
| C7 | C1 | C2 | H2 | 0.0° | 0.1° |
| C7 | C1 | C6 | H6 | 0.2° | 0.0° |
| C6 | C1 | C7 | C8 | 43.4° | 60.0° |
| C6 | C1 | C7 | C14 | 22.5° | 8.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C7 | H7 | 168.4° | 154.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C8 | C7 | C14 | H7 | 130.0° | 107.5° |
| C7 | C8 | C9 | C14 | 68.0° | 68.6° |
| C7 | C8 | C9 | H8 | 146.0° | 145.7° |
| C7 | C8 | C9 | O9 | 159.3° | 0.0° |
| C7 | C8 | C14 | H8 | 125.7° | 107.6° |
| C8 | C7 | C14 | H141 | 120.0° | 107.4° |
| C8 | C7 | C14 | H142 | 126.7° | 107.5° |
| C7 | C14 | H141 | H142 | 138.6° | 145.8° |
| C9 | C8 | C14 | H8 | 128.1° | 145.0° |
| C9 | C8 | C14 | H141 | 13.8° | 145.0° |
| C9 | C8 | C14 | H142 | 127.1° | 0.1° |
| C9 | C8 | C7 | H7 | 14.1° | 0.0° |
| O9 | C9 | C8 | C14 | 132.7° | 68.6° |
| O9 | C9 | C8 | H8 | 13.2° | 145.7° |
| C8 | C14 | H141 | H142 | 138.6° | 145.6° |
| H111 | C11 | C12 | H121 | 149.2° | 60.0° |
| H111 | C11 | C12 | H122 | 29.2° | 179.9° |
| H111 | C11 | C12 | H123 | 90.8° | 60.1° |
| H112 | C11 | C12 | H121 | 29.1° | 59.9° |
| H112 | C11 | C12 | H122 | 90.9° | 60.0° |
| H112 | C11 | C12 | H123 | 149.1° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.1° |
| H8 | C8 | C14 | H141 | 114.3° | 0.0° |
| H8 | C8 | C14 | H142 | 0.9° | 144.9° |
| H8 | C8 | C7 | H7 | 113.8° | 145.1° |
| H141 | C14 | C7 | H7 | 10.0° | 145.0° |
| H142 | C14 | C7 | H7 | 103.3° | 0.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.3° | 0.1° |
