OEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C13 | sing | 1.49Å | 1.49Å | |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.41Å | |
| C3 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C7 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | BR1 | sing | 1.90Å | 1.90Å | |
| C6 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C15 | sing | 1.49Å | 1.53Å | |
| C7 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | O2 | sing | 1.38Å | 1.43Å | |
| C8 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.38Å | |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | BR2 | sing | 1.90Å | 1.87Å | |
| C10 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.10Å | 1.11Å | |
| C13 | H132 | sing | 1.10Å | 1.11Å | |
| C14 | C18 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.10Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | C17 | sing | 1.54Å | 1.54Å | |
| C15 | H15 | sing | 1.11Å | 1.11Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C18 | O3 | sing | 1.36Å | 1.23Å | |
| C18 | O4 | doub | 1.22Å | 1.22Å | |
| C16 | H161 | sing | 1.10Å | 1.11Å | |
| C16 | H162 | sing | 1.10Å | 1.12Å | |
| C16 | H163 | sing | 1.10Å | 1.11Å | |
| O3 | HA | sing | 0.98Å | 0.95Å | |
| C17 | H171 | sing | 1.10Å | 1.11Å | |
| C17 | H172 | sing | 1.10Å | 1.12Å | |
| C17 | H173 | sing | 1.10Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C11 | 116.6° | 120.0° |
| C3 | C1 | C13 | 116.7° | 120.0° |
| C1 | C3 | C5 | 121.1° | 120.0° |
| C1 | C3 | H3 | 119.4° | 119.5° |
| C11 | C1 | C13 | 126.6° | 120.0° |
| C1 | C11 | C9 | 122.2° | 120.0° |
| C1 | C11 | H11 | 118.9° | 119.5° |
| C1 | C13 | C14 | 116.6° | 113.7° |
| C1 | C13 | H131 | 109.7° | 110.6° |
| C1 | C13 | H132 | 109.7° | 109.2° |
| C4 | C2 | C12 | 113.7° | 120.0° |
| C4 | C2 | O2 | 122.4° | 119.9° |
| C2 | C4 | C6 | 124.8° | 120.0° |
| C2 | C4 | H4 | 117.6° | 119.8° |
| C12 | C2 | O2 | 124.0° | 120.0° |
| C2 | C12 | C10 | 124.0° | 120.0° |
| C2 | C12 | H12 | 118.0° | 120.3° |
| C2 | O2 | C7 | 118.4° | 117.7° |
| C5 | C3 | H3 | 119.5° | 120.5° |
| C3 | C5 | C7 | 122.3° | 119.3° |
| C3 | C5 | BR1 | 118.5° | 118.7° |
| C6 | C4 | H4 | 117.6° | 120.2° |
| C4 | C6 | C8 | 120.4° | 120.0° |
| C4 | C6 | C15 | 121.4° | 119.3° |
| C7 | C5 | BR1 | 119.1° | 122.0° |
| C5 | C7 | C9 | 114.2° | 121.4° |
| C5 | C7 | O2 | 120.8° | 119.3° |
| C8 | C6 | C15 | 118.3° | 120.7° |
| C6 | C8 | C10 | 116.0° | 120.0° |
| C6 | C8 | O1 | 122.6° | 120.8° |
| C6 | C15 | C16 | 104.1° | 112.4° |
| C6 | C15 | C17 | 112.8° | 112.4° |
| C6 | C15 | H15 | 109.3° | 109.8° |
| C9 | C7 | O2 | 125.1° | 119.3° |
| C7 | C9 | C11 | 123.6° | 119.3° |
| C7 | C9 | BR2 | 117.1° | 122.0° |
| C10 | C8 | O1 | 121.4° | 119.2° |
| C8 | C10 | C12 | 121.2° | 120.0° |
| C8 | C10 | H10 | 119.4° | 120.3° |
| C8 | O1 | H1 | 122.6° | 110.2° |
| C11 | C9 | BR2 | 119.3° | 118.6° |
| C9 | C11 | H11 | 118.9° | 120.6° |
| C12 | C10 | H10 | 119.4° | 119.7° |
| C10 | C12 | H12 | 118.0° | 119.7° |
| C14 | C13 | H131 | 109.6° | 109.3° |
| C14 | C13 | H132 | 109.6° | 108.6° |
| C13 | C14 | C18 | 111.2° | 111.7° |
| C13 | C14 | H141 | 111.6° | 110.3° |
| C13 | C14 | H142 | 111.6° | 111.8° |
| H131 | C13 | H132 | 100.5° | 105.1° |
| C18 | C14 | H141 | 111.5° | 106.7° |
| C18 | C14 | H142 | 111.6° | 110.2° |
| C14 | C18 | O3 | 116.1° | 112.9° |
| C14 | C18 | O4 | 119.7° | 123.8° |
| H141 | C14 | H142 | 98.8° | 105.8° |
| C16 | C15 | C17 | 111.9° | 109.9° |
| C16 | C15 | H15 | 109.3° | 105.9° |
| C15 | C16 | H161 | 104.1° | 111.6° |
| C15 | C16 | H162 | 114.2° | 111.4° |
| C15 | C16 | H163 | 114.3° | 110.5° |
| C17 | C15 | H15 | 109.3° | 106.0° |
| C15 | C17 | H171 | 112.7° | 110.4° |
| C15 | C17 | H172 | 111.0° | 111.4° |
| C15 | C17 | H173 | 111.0° | 111.6° |
| O3 | C18 | O4 | 124.2° | 123.3° |
| C18 | O3 | HA | 109.5° | 115.4° |
| H161 | C16 | H162 | 114.3° | 107.6° |
| H161 | C16 | H163 | 114.3° | 107.7° |
| H162 | C16 | H163 | 96.2° | 107.8° |
| H171 | C17 | H172 | 111.0° | 107.8° |
| H171 | C17 | H173 | 111.0° | 107.7° |
| H172 | C17 | H173 | 99.3° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C11 | C13 | 179.3° | 180.0° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C7 | 0.0° | 0.0° |
| C1 | C3 | C5 | BR1 | 179.9° | 180.0° |
| C3 | C1 | C11 | C9 | 0.1° | 0.0° |
| C3 | C1 | C11 | H11 | 179.9° | 179.9° |
| C3 | C1 | C13 | C14 | 147.8° | 90.0° |
| C3 | C1 | C13 | H131 | 22.5° | 33.5° |
| C3 | C1 | C13 | H132 | 86.9° | 148.6° |
| C11 | C1 | C3 | C5 | 0.1° | 0.0° |
| C11 | C1 | C3 | H3 | 179.9° | 180.0° |
| C1 | C11 | C9 | C7 | 0.1° | 0.0° |
| C1 | C11 | C9 | H11 | 180.0° | 179.9° |
| C1 | C11 | C9 | BR2 | 179.8° | 179.9° |
| C11 | C1 | C13 | C14 | 31.5° | 90.0° |
| C11 | C1 | C13 | H131 | 156.8° | 146.5° |
| C11 | C1 | C13 | H132 | 93.8° | 31.4° |
| C13 | C1 | C3 | C5 | 179.3° | 180.0° |
| C13 | C1 | C3 | H3 | 0.7° | 0.1° |
| C13 | C1 | C11 | C9 | 179.2° | 180.0° |
| C13 | C1 | C11 | H11 | 0.8° | 0.1° |
| C1 | C13 | C14 | H131 | 125.3° | 124.1° |
| C1 | C13 | C14 | H132 | 125.3° | 121.8° |
| C1 | C13 | H131 | H132 | 115.4° | 117.7° |
| C1 | C13 | C14 | C18 | 179.5° | 178.5° |
| C1 | C13 | C14 | H141 | 55.3° | 60.0° |
| C1 | C13 | C14 | H142 | 54.2° | 57.4° |
| C4 | C2 | C12 | O2 | 179.8° | 180.0° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C8 | 0.2° | 0.0° |
| C2 | C4 | C6 | C15 | 179.9° | 179.9° |
| C4 | C2 | O2 | C7 | 135.8° | 0.1° |
| C4 | C2 | C12 | C10 | 0.1° | 0.0° |
| C4 | C2 | C12 | H12 | 179.9° | 179.9° |
| C12 | C2 | C4 | C6 | 0.2° | 0.0° |
| C12 | C2 | C4 | H4 | 179.8° | 180.0° |
| C12 | C2 | O2 | C7 | 44.5° | 180.0° |
| C2 | C12 | C10 | C8 | 0.1° | 0.0° |
| C2 | C12 | C10 | H12 | 180.0° | 180.0° |
| C2 | C12 | C10 | H10 | 179.9° | 180.0° |
| O2 | C2 | C4 | C6 | 179.9° | 180.0° |
| O2 | C2 | C4 | H4 | 0.1° | 0.0° |
| C2 | O2 | C7 | C5 | 78.3° | 90.1° |
| C2 | O2 | C7 | C9 | 102.2° | 90.0° |
| O2 | C2 | C12 | C10 | 179.9° | 180.0° |
| O2 | C2 | C12 | H12 | 0.1° | 0.0° |
| C3 | C5 | C7 | BR1 | 179.9° | 180.0° |
| C3 | C5 | C7 | C9 | 0.0° | 0.0° |
| C3 | C5 | C7 | O2 | 179.6° | 179.9° |
| H3 | C3 | C5 | C7 | 180.0° | 180.0° |
| H3 | C3 | C5 | BR1 | 0.1° | 0.0° |
| C4 | C6 | C8 | C15 | 179.9° | 179.9° |
| C4 | C6 | C8 | C10 | 0.2° | 0.0° |
| C4 | C6 | C8 | O1 | 180.0° | 179.9° |
| C4 | C6 | C15 | C16 | 87.3° | 62.3° |
| C4 | C6 | C15 | C17 | 34.2° | 62.3° |
| C4 | C6 | C15 | H15 | 156.0° | 180.0° |
| H4 | C4 | C6 | C8 | 179.8° | 180.0° |
| H4 | C4 | C6 | C15 | 0.1° | 0.1° |
| C5 | C7 | C9 | O2 | 179.6° | 179.9° |
| C5 | C7 | C9 | C11 | 0.1° | 0.0° |
| C5 | C7 | C9 | BR2 | 179.9° | 179.9° |
| BR1 | C5 | C7 | C9 | 179.9° | 180.0° |
| BR1 | C5 | C7 | O2 | 0.3° | 0.1° |
| C6 | C8 | C10 | O1 | 179.8° | 179.9° |
| C6 | C8 | C10 | C12 | 0.1° | 0.0° |
| C6 | C8 | C10 | H10 | 179.9° | 180.0° |
| C8 | C6 | C15 | C16 | 92.8° | 117.6° |
| C8 | C6 | C15 | C17 | 145.7° | 117.7° |
| C8 | C6 | C15 | H15 | 23.8° | 0.0° |
| C6 | C8 | O1 | H1 | 180.0° | 167.6° |
| C15 | C6 | C8 | C10 | 179.9° | 179.9° |
| C15 | C6 | C8 | O1 | 0.1° | 0.0° |
| C6 | C15 | C16 | C17 | 122.1° | 126.0° |
| C6 | C15 | C16 | H15 | 116.7° | 119.9° |
| C6 | C15 | C17 | H15 | 121.8° | 119.9° |
| C6 | C15 | C16 | H161 | 180.0° | 64.3° |
| C6 | C15 | C16 | H162 | 54.7° | 175.3° |
| C6 | C15 | C16 | H163 | 54.7° | 55.5° |
| C6 | C15 | C17 | H171 | 180.0° | 55.3° |
| C6 | C15 | C17 | H172 | 54.7° | 175.1° |
| C6 | C15 | C17 | H173 | 54.7° | 64.5° |
| C7 | C9 | C11 | BR2 | 179.9° | 179.9° |
| C7 | C9 | C11 | H11 | 179.9° | 179.9° |
| O2 | C7 | C9 | C11 | 179.6° | 179.9° |
| O2 | C7 | C9 | BR2 | 0.3° | 0.2° |
| C8 | C10 | C12 | H10 | 180.0° | 180.0° |
| C8 | C10 | C12 | H12 | 179.9° | 179.9° |
| C10 | C8 | O1 | H1 | 0.2° | 12.3° |
| O1 | C8 | C10 | C12 | 179.9° | 179.9° |
| O1 | C8 | C10 | H10 | 0.1° | 0.1° |
| BR2 | C9 | C11 | H11 | 0.2° | 0.0° |
| H10 | C10 | C12 | H12 | 0.1° | 0.0° |
| C14 | C13 | H131 | H132 | 115.4° | 116.4° |
| C13 | C14 | C18 | H141 | 125.2° | 120.6° |
| C13 | C14 | C18 | H142 | 125.3° | 125.0° |
| C13 | C14 | H141 | H142 | 117.5° | 121.1° |
| C13 | C14 | C18 | O3 | 56.5° | 178.1° |
| C13 | C14 | C18 | O4 | 124.4° | 0.6° |
| H131 | C13 | C14 | C18 | 54.2° | 57.4° |
| H131 | C13 | C14 | H141 | 179.4° | 175.8° |
| H131 | C13 | C14 | H142 | 71.1° | 66.7° |
| H132 | C13 | C14 | C18 | 55.3° | 56.7° |
| H132 | C13 | C14 | H141 | 70.0° | 61.7° |
| H132 | C13 | C14 | H142 | 179.5° | 179.2° |
| C18 | C14 | H141 | H142 | 117.5° | 117.4° |
| C14 | C18 | O3 | O4 | 179.0° | 178.7° |
| C14 | C18 | O3 | HA | 179.0° | 178.7° |
| H141 | C14 | C18 | O3 | 68.7° | 61.4° |
| H141 | C14 | C18 | O4 | 110.4° | 120.0° |
| H142 | C14 | C18 | O3 | 178.2° | 53.1° |
| H142 | C14 | C18 | O4 | 0.9° | 125.6° |
| C16 | C15 | C17 | H15 | 121.2° | 114.0° |
| C15 | C16 | H161 | H162 | 125.2° | 122.6° |
| C15 | C16 | H161 | H163 | 125.3° | 121.5° |
| C15 | C16 | H162 | H163 | 120.1° | 121.3° |
| C16 | C15 | C17 | H171 | 63.1° | 178.7° |
| C16 | C15 | C17 | H172 | 62.2° | 58.9° |
| C16 | C15 | C17 | H173 | 171.7° | 61.6° |
| C17 | C15 | C16 | H161 | 57.9° | 61.7° |
| C17 | C15 | C16 | H162 | 176.8° | 58.7° |
| C17 | C15 | C16 | H163 | 67.4° | 178.4° |
| C15 | C17 | H171 | H172 | 125.3° | 122.0° |
| C15 | C17 | H171 | H173 | 125.2° | 122.1° |
| C15 | C17 | H172 | H173 | 116.8° | 122.7° |
| H15 | C15 | C16 | H161 | 63.3° | 175.7° |
| H15 | C15 | C16 | H162 | 61.9° | 55.4° |
| H15 | C15 | C16 | H163 | 171.4° | 64.4° |
| H15 | C15 | C17 | H171 | 58.2° | 64.6° |
| H15 | C15 | C17 | H172 | 176.6° | 55.2° |
| H15 | C15 | C17 | H173 | 67.1° | 175.6° |
| O4 | C18 | O3 | HA | 0.0° | 0.0° |
| H161 | C16 | H162 | H163 | 120.2° | 115.9° |
| H171 | C17 | H172 | H173 | 116.9° | 115.9° |
