14E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C22 | sing | 1.89Å | 1.90Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | P1 | sing | 1.81Å | 1.75Å | |
| O3 | P1 | doub | 1.48Å | 1.51Å | |
| P1 | O2 | sing | 1.61Å | 1.52Å | |
| P1 | C18 | sing | 1.82Å | 1.81Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C25 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C25 | O4 | doub | 1.21Å | 1.26Å | |
| C15 | C14 | doub | 1.35Å | 1.40Å | Aromatic |
| C15 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C13 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | OXT | sing | 1.34Å | 28.28Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C22 | C21 | 120.7° | 120.0° |
| BR1 | C22 | C23 | 119.4° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H14 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.7° | 120.1° |
| C21 | C20 | H13 | 120.2° | 120.0° |
| C20 | C21 | H14 | 119.9° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H15 | 120.2° | 120.0° |
| C20 | C19 | C24 | 119.7° | 120.0° |
| C20 | C19 | P1 | 120.9° | 120.0° |
| C19 | C20 | H13 | 120.1° | 120.0° |
| C23 | C24 | C19 | 120.8° | 120.0° |
| C24 | C23 | H15 | 120.2° | 120.0° |
| C23 | C24 | H16 | 119.6° | 120.0° |
| C24 | C19 | P1 | 119.3° | 120.0° |
| C19 | C24 | H16 | 119.6° | 120.0° |
| C19 | P1 | O3 | 105.6° | 109.5° |
| C19 | P1 | O2 | 106.2° | 109.5° |
| C19 | P1 | C18 | 106.9° | 109.5° |
| O3 | P1 | O2 | 115.5° | 109.5° |
| O3 | P1 | C18 | 110.1° | 109.4° |
| O2 | P1 | C18 | 111.9° | 109.5° |
| P1 | O2 | H12 | 109.5° | 114.0° |
| P1 | C18 | C17 | 116.5° | 109.5° |
| P1 | C18 | H10 | 107.7° | 109.5° |
| P1 | C18 | H11 | 107.7° | 109.5° |
| C18 | C17 | C16 | 109.6° | 109.5° |
| C18 | C17 | C25 | 105.2° | 109.5° |
| C18 | C17 | H1 | 110.9° | 109.5° |
| C17 | C18 | H10 | 107.7° | 109.5° |
| C17 | C18 | H11 | 107.7° | 109.4° |
| C16 | C17 | C25 | 108.2° | 109.5° |
| C17 | C16 | C15 | 117.4° | 109.5° |
| C16 | C17 | H1 | 111.2° | 109.4° |
| C17 | C16 | H2 | 107.5° | 109.5° |
| C17 | C16 | H3 | 107.4° | 109.5° |
| C17 | C25 | O4 | 120.7° | 120.0° |
| C25 | C17 | H1 | 111.5° | 109.5° |
| C17 | C25 | OXT | 37.4° | 120.0° |
| C16 | C15 | C14 | 131.8° | 126.6° |
| C16 | C15 | O1 | 123.9° | 126.7° |
| C15 | C16 | H2 | 107.4° | 109.5° |
| C15 | C16 | H3 | 107.5° | 109.4° |
| O4 | C25 | OXT | 95.4° | 120.0° |
| C14 | C15 | O1 | 104.4° | 106.6° |
| C15 | C14 | C13 | 106.6° | 104.0° |
| C15 | C14 | H4 | 126.7° | 128.0° |
| C15 | O1 | N1 | 113.9° | 111.9° |
| C14 | C13 | C12 | 129.8° | 126.9° |
| C14 | C13 | N1 | 109.2° | 106.1° |
| C13 | C14 | H4 | 126.7° | 128.0° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C11 | C10 | C7 | 120.1° | 120.1° |
| C10 | C11 | H5 | 119.9° | 120.0° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C11 | C12 | C13 | 122.6° | 120.1° |
| C11 | C12 | C9 | 119.6° | 119.8° |
| C12 | C11 | H5 | 119.9° | 120.1° |
| O1 | N1 | C13 | 105.9° | 111.4° |
| C12 | C13 | N1 | 120.9° | 126.9° |
| C13 | C12 | C9 | 117.7° | 120.1° |
| C10 | C7 | C8 | 119.7° | 120.2° |
| C7 | C10 | H6 | 120.0° | 120.0° |
| C10 | C7 | H7 | 120.2° | 119.9° |
| C12 | C9 | C8 | 120.4° | 119.9° |
| C12 | C9 | H9 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C8 | C7 | H7 | 120.2° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| C25 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C22 | C21 | C23 | 179.5° | 179.9° |
| BR1 | C22 | C21 | C20 | 180.0° | 180.0° |
| BR1 | C22 | C23 | C24 | 179.6° | 180.0° |
| BR1 | C22 | C21 | H14 | 0.1° | 0.0° |
| BR1 | C22 | C23 | H15 | 0.3° | 0.1° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.9° | 0.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | H13 | 179.1° | 180.0° |
| C21 | C22 | C23 | H15 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.9° | 0.0° |
| C21 | C20 | C19 | P1 | 179.7° | 179.7° |
| C22 | C23 | C24 | H15 | 180.0° | 179.9° |
| C22 | C23 | C24 | C19 | 0.2° | 0.0° |
| C23 | C22 | C21 | H14 | 179.5° | 179.9° |
| C22 | C23 | C24 | H16 | 179.8° | 179.8° |
| C20 | C19 | C24 | C23 | 0.6° | 0.0° |
| C20 | C19 | C24 | P1 | 178.7° | 179.8° |
| C20 | C19 | P1 | O3 | 11.2° | 149.8° |
| C20 | C19 | P1 | O2 | 111.9° | 29.8° |
| C20 | C19 | P1 | C18 | 128.5° | 90.3° |
| C19 | C20 | C21 | H14 | 179.1° | 179.9° |
| C20 | C19 | C24 | H16 | 179.4° | 179.8° |
| C23 | C24 | C19 | H16 | 180.0° | 179.8° |
| C23 | C24 | C19 | P1 | 179.3° | 179.7° |
| C24 | C19 | P1 | O3 | 170.0° | 30.0° |
| C24 | C19 | P1 | O2 | 66.9° | 150.0° |
| C24 | C19 | P1 | C18 | 52.8° | 90.0° |
| C24 | C19 | C20 | H13 | 179.1° | 180.0° |
| C19 | C24 | C23 | H15 | 179.8° | 180.0° |
| C19 | P1 | O3 | O2 | 117.0° | 120.0° |
| C19 | P1 | O3 | C18 | 115.0° | 120.0° |
| C19 | P1 | O2 | C18 | 116.3° | 120.0° |
| C19 | P1 | C18 | C17 | 164.0° | 174.3° |
| C19 | P1 | C18 | H10 | 75.0° | 54.3° |
| C19 | P1 | C18 | H11 | 42.9° | 65.7° |
| C19 | P1 | O2 | H12 | 116.6° | 60.0° |
| P1 | C19 | C20 | H13 | 0.3° | 0.2° |
| P1 | C19 | C24 | H16 | 0.7° | 0.0° |
| O3 | P1 | O2 | C18 | 127.1° | 120.0° |
| O3 | P1 | C18 | C17 | 49.8° | 54.3° |
| O3 | P1 | C18 | H10 | 170.8° | 65.7° |
| O3 | P1 | C18 | H11 | 71.3° | 174.3° |
| O3 | P1 | O2 | H12 | 0.0° | 180.0° |
| O2 | P1 | C18 | C17 | 80.1° | 65.7° |
| O2 | P1 | C18 | H10 | 40.9° | 174.3° |
| O2 | P1 | C18 | H11 | 158.8° | 54.3° |
| P1 | C18 | C17 | H10 | 121.0° | 120.0° |
| P1 | C18 | C17 | H11 | 121.0° | 120.0° |
| P1 | C18 | C17 | C16 | 74.7° | 76.2° |
| P1 | C18 | C17 | C25 | 169.2° | 163.7° |
| P1 | C18 | C17 | H1 | 48.5° | 43.7° |
| P1 | C18 | H10 | H11 | 116.8° | 120.0° |
| C18 | P1 | O2 | H12 | 127.1° | 60.0° |
| C18 | C17 | C16 | C25 | 114.2° | 120.0° |
| C18 | C17 | C16 | H1 | 123.0° | 120.0° |
| C18 | C17 | C25 | H1 | 120.4° | 120.0° |
| C18 | C17 | C16 | C15 | 163.9° | 175.0° |
| C18 | C17 | C25 | O4 | 83.2° | 82.3° |
| C18 | C17 | C16 | H2 | 42.8° | 55.0° |
| C18 | C17 | C16 | H3 | 74.9° | 65.0° |
| C17 | C18 | H10 | H11 | 116.8° | 119.9° |
| C18 | C17 | C25 | OXT | 136.7° | 97.7° |
| C16 | C17 | C25 | H1 | 122.5° | 119.9° |
| C17 | C16 | C15 | H2 | 121.1° | 120.1° |
| C17 | C16 | C15 | H3 | 121.1° | 120.0° |
| C16 | C17 | C25 | O4 | 33.9° | 37.7° |
| C17 | C16 | C15 | C14 | 21.3° | 90.1° |
| C17 | C16 | C15 | O1 | 159.1° | 90.0° |
| C17 | C16 | H2 | H3 | 116.4° | 120.0° |
| C16 | C17 | C18 | H10 | 46.3° | 163.7° |
| C16 | C17 | C18 | H11 | 164.3° | 43.7° |
| C16 | C17 | C25 | OXT | 19.6° | 142.3° |
| C25 | C17 | C16 | C15 | 81.8° | 65.0° |
| C17 | C25 | O4 | OXT | 29.4° | 180.0° |
| C25 | C17 | C16 | H2 | 157.1° | 175.0° |
| C25 | C17 | C16 | H3 | 39.3° | 55.0° |
| C25 | C17 | C18 | H10 | 69.8° | 43.7° |
| C25 | C17 | C18 | H11 | 48.2° | 76.3° |
| C17 | C25 | OXT | HXT | 90.0° | 180.0° |
| C16 | C15 | C14 | O1 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | O1 | N1 | 179.1° | 180.0° |
| C15 | C16 | C17 | H1 | 40.9° | 55.0° |
| C15 | C16 | H2 | H3 | 116.4° | 120.0° |
| C16 | C15 | C14 | H4 | 0.3° | 0.0° |
| O4 | C25 | C17 | H1 | 156.4° | 157.6° |
| O4 | C25 | OXT | HXT | 90.0° | 0.1° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | O1 | N1 | 0.6° | 0.0° |
| C15 | C14 | C13 | C12 | 177.6° | 180.0° |
| C15 | C14 | C13 | N1 | 0.6° | 0.0° |
| C14 | C15 | C16 | H2 | 99.9° | 30.0° |
| C14 | C15 | C16 | H3 | 142.4° | 150.0° |
| O1 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | O1 | N1 | C13 | 1.0° | 0.0° |
| O1 | C15 | C16 | H2 | 79.7° | 149.9° |
| O1 | C15 | C16 | H3 | 38.0° | 30.0° |
| O1 | C15 | C14 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 7.5° | 0.2° |
| C14 | C13 | N1 | O1 | 1.0° | 0.0° |
| C14 | C13 | C12 | N1 | 176.6° | 180.0° |
| C14 | C13 | C12 | C9 | 175.7° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C11 | C10 | C7 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C9 | 2.1° | 0.2° |
| C11 | C10 | C7 | C8 | 0.5° | 0.1° |
| C11 | C10 | C7 | H7 | 179.5° | 180.0° |
| C11 | C12 | C13 | C9 | 176.8° | 179.8° |
| C11 | C12 | C13 | N1 | 169.1° | 179.7° |
| C12 | C11 | C10 | C7 | 1.3° | 0.0° |
| C11 | C12 | C9 | C8 | 2.1° | 0.5° |
| C12 | C11 | C10 | H6 | 178.7° | 180.0° |
| C11 | C12 | C9 | H9 | 177.9° | 179.7° |
| O1 | N1 | C13 | C12 | 178.2° | 180.0° |
| C13 | C12 | C9 | C8 | 179.0° | 179.7° |
| C12 | C13 | C14 | H4 | 2.4° | 0.0° |
| C13 | C12 | C11 | H5 | 1.1° | 0.0° |
| C13 | C12 | C9 | H9 | 1.0° | 0.1° |
| N1 | C13 | C12 | C9 | 7.7° | 0.1° |
| N1 | C13 | C14 | H4 | 179.3° | 180.0° |
| C10 | C7 | C8 | H7 | 180.0° | 180.0° |
| C10 | C7 | C8 | C9 | 0.5° | 0.3° |
| C7 | C10 | C11 | H5 | 178.7° | 180.0° |
| C10 | C7 | C8 | H8 | 179.5° | 180.0° |
| C12 | C9 | C8 | C7 | 1.3° | 0.6° |
| C12 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C12 | C11 | H5 | 177.9° | 179.8° |
| C12 | C9 | C8 | H8 | 178.7° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C10 | H6 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 178.7° | 179.7° |
| C9 | C8 | C7 | H7 | 179.5° | 179.7° |
| H1 | C17 | C16 | H2 | 80.2° | 65.0° |
| H1 | C17 | C16 | H3 | 162.1° | 174.9° |
| H1 | C17 | C18 | H10 | 169.5° | 76.3° |
| H1 | C17 | C18 | H11 | 72.5° | 163.7° |
| H1 | C17 | C25 | OXT | 103.0° | 22.3° |
| H5 | C11 | C10 | H6 | 1.3° | 0.0° |
| H6 | C10 | C7 | H7 | 0.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H8 | C8 | C9 | H9 | 1.3° | 0.0° |
| H13 | C20 | C21 | H14 | 0.9° | 0.0° |
| H15 | C23 | C24 | H16 | 0.2° | 0.3° |
