O87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | doub | 1.22Å | 1.24Å | |
| C14 | N2 | sing | 1.34Å | 1.37Å | |
| C14 | C13 | sing | 1.46Å | 1.43Å | |
| N2 | C15 | sing | 1.38Å | 1.39Å | |
| C13 | C12 | doub | 1.37Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| O | C11 | doub | 1.21Å | 1.23Å | |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| F2 | C | sing | 1.40Å | 1.34Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| F | C | sing | 1.40Å | 1.32Å | |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C | F1 | sing | 1.40Å | 1.32Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | N2 | 120.2° | 119.5° |
| O1 | C14 | C13 | 123.8° | 119.5° |
| N2 | C14 | C13 | 115.9° | 121.0° |
| C14 | N2 | C15 | 124.5° | 121.3° |
| C14 | N2 | H11 | 117.8° | 119.4° |
| C14 | C13 | C12 | 123.1° | 119.4° |
| C14 | C13 | H9 | 118.5° | 120.3° |
| N2 | C15 | C16 | 120.6° | 120.4° |
| N2 | C15 | C20 | 119.4° | 120.2° |
| C15 | N2 | H11 | 117.7° | 119.3° |
| C13 | C12 | C20 | 119.4° | 118.5° |
| C13 | C12 | C11 | 118.5° | 120.7° |
| C12 | C13 | H9 | 118.4° | 120.3° |
| C16 | C15 | C20 | 120.0° | 119.3° |
| C15 | C16 | C17 | 119.7° | 119.8° |
| C15 | C16 | H14 | 120.2° | 120.1° |
| C15 | C20 | C12 | 117.6° | 119.5° |
| C15 | C20 | C19 | 119.1° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.6° |
| C16 | C17 | H10 | 119.7° | 119.7° |
| C17 | C16 | H14 | 120.1° | 120.1° |
| C20 | C12 | C11 | 121.9° | 120.8° |
| C12 | C20 | C19 | 123.2° | 120.7° |
| C12 | C11 | O | 119.5° | 120.0° |
| C12 | C11 | N1 | 118.6° | 120.0° |
| O | C11 | N1 | 122.0° | 120.0° |
| C20 | C19 | C18 | 120.1° | 119.9° |
| C20 | C19 | H12 | 119.9° | 120.1° |
| C11 | N1 | C9 | 123.1° | 120.9° |
| C11 | N1 | C8 | 122.9° | 120.8° |
| C17 | C18 | C19 | 120.4° | 120.5° |
| C18 | C17 | H10 | 119.7° | 119.7° |
| C17 | C18 | H13 | 119.8° | 119.7° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| C19 | C18 | H13 | 119.8° | 119.8° |
| C9 | N1 | C8 | 113.9° | 118.2° |
| N1 | C9 | C10 | 109.7° | 108.5° |
| N1 | C9 | H15 | 109.4° | 109.6° |
| N1 | C9 | H16 | 109.4° | 109.6° |
| N1 | C8 | C7 | 110.2° | 108.5° |
| N1 | C8 | H5 | 109.3° | 109.6° |
| N1 | C8 | H6 | 109.3° | 109.7° |
| C9 | C10 | N | 109.5° | 109.3° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C10 | C9 | H15 | 109.4° | 109.6° |
| C10 | C9 | H16 | 109.4° | 109.7° |
| C10 | N | C7 | 113.1° | 111.3° |
| C10 | N | C5 | 119.3° | 111.0° |
| N | C10 | H7 | 109.4° | 109.5° |
| N | C10 | H8 | 109.5° | 109.5° |
| F2 | C | F | 106.7° | 109.4° |
| F2 | C | C1 | 113.2° | 109.5° |
| F2 | C | F1 | 106.4° | 109.5° |
| C8 | C7 | N | 110.6° | 109.4° |
| C8 | C7 | H3 | 109.2° | 109.5° |
| C8 | C7 | H4 | 109.2° | 109.5° |
| C7 | C8 | H5 | 109.3° | 109.6° |
| C7 | C8 | H6 | 109.3° | 109.7° |
| C7 | N | C5 | 119.7° | 111.0° |
| N | C7 | H3 | 109.2° | 109.5° |
| N | C7 | H4 | 109.2° | 109.5° |
| N | C5 | C6 | 120.6° | 120.1° |
| N | C5 | C4 | 120.4° | 120.0° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C6 | C5 | C4 | 118.9° | 119.8° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C6 | C1 | C | 119.9° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C1 | C6 | H2 | 119.8° | 120.0° |
| F | C | C1 | 111.7° | 109.5° |
| F | C | F1 | 106.5° | 109.5° |
| C1 | C | F1 | 112.0° | 109.5° |
| C | C1 | C2 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.2° |
| C1 | C2 | H18 | 119.7° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H17 | 120.0° | 120.0° |
| C2 | C3 | H17 | 119.9° | 120.0° |
| C3 | C2 | H18 | 119.8° | 119.9° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.8° |
| H7 | C10 | H8 | 109.5° | 109.6° |
| H15 | C9 | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | N2 | C13 | 176.9° | 179.9° |
| O1 | C14 | N2 | C15 | 174.4° | 180.0° |
| O1 | C14 | C13 | C12 | 175.4° | 180.0° |
| O1 | C14 | C13 | H9 | 4.6° | 0.2° |
| O1 | C14 | N2 | H11 | 5.6° | 0.1° |
| C14 | N2 | C15 | H11 | 180.0° | 179.9° |
| N2 | C14 | C13 | C12 | 1.5° | 0.1° |
| C14 | N2 | C15 | C16 | 179.6° | 179.7° |
| C14 | N2 | C15 | C20 | 0.5° | 0.2° |
| N2 | C14 | C13 | H9 | 178.5° | 179.7° |
| C13 | C14 | N2 | C15 | 2.5° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.8° |
| C14 | C13 | C12 | C20 | 1.5° | 0.2° |
| C14 | C13 | C12 | C11 | 173.5° | 179.7° |
| C13 | C14 | N2 | H11 | 177.5° | 179.9° |
| N2 | C15 | C16 | C20 | 179.9° | 179.5° |
| N2 | C15 | C16 | C17 | 179.5° | 179.5° |
| N2 | C15 | C20 | C12 | 2.5° | 0.5° |
| N2 | C15 | C20 | C19 | 177.6° | 179.5° |
| N2 | C15 | C16 | H14 | 0.4° | 0.5° |
| C13 | C12 | C20 | C15 | 3.4° | 0.5° |
| C13 | C12 | C20 | C11 | 174.8° | 179.9° |
| C13 | C12 | C11 | O | 77.8° | 99.5° |
| C13 | C12 | C20 | C19 | 176.7° | 179.5° |
| C13 | C12 | C11 | N1 | 102.2° | 80.6° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C16 | C15 | C20 | C12 | 177.4° | 180.0° |
| C16 | C15 | C20 | C19 | 2.5° | 0.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C17 | H10 | 178.9° | 180.0° |
| C16 | C15 | N2 | H11 | 0.4° | 0.2° |
| C20 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C20 | C12 | C19 | 179.9° | 180.0° |
| C15 | C20 | C12 | C11 | 171.4° | 179.4° |
| C15 | C20 | C19 | C18 | 2.7° | 0.0° |
| C20 | C15 | N2 | H11 | 179.5° | 179.7° |
| C15 | C20 | C19 | H12 | 177.2° | 180.0° |
| C20 | C15 | C16 | H14 | 179.4° | 179.9° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.8° | 0.1° |
| C16 | C17 | C18 | H13 | 179.1° | 180.0° |
| C20 | C12 | C11 | O | 97.0° | 80.5° |
| C20 | C12 | C11 | N1 | 82.9° | 99.4° |
| C12 | C20 | C19 | C18 | 177.1° | 180.0° |
| C20 | C12 | C13 | H9 | 178.5° | 180.0° |
| C12 | C20 | C19 | H12 | 2.9° | 0.0° |
| C12 | C11 | O | N1 | 179.9° | 179.9° |
| C11 | C12 | C20 | C19 | 8.5° | 0.6° |
| C12 | C11 | N1 | C9 | 16.5° | 174.8° |
| C12 | C11 | N1 | C8 | 164.8° | 5.6° |
| C11 | C12 | C13 | H9 | 6.5° | 0.0° |
| O | C11 | N1 | C9 | 163.6° | 5.1° |
| O | C11 | N1 | C8 | 15.2° | 174.5° |
| C20 | C19 | C18 | C17 | 1.1° | 0.1° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H13 | 178.9° | 180.0° |
| C11 | N1 | C9 | C8 | 178.8° | 179.7° |
| C11 | N1 | C9 | C10 | 122.2° | 129.1° |
| C11 | N1 | C8 | C7 | 124.5° | 129.1° |
| C11 | N1 | C8 | H5 | 115.4° | 111.2° |
| C11 | N1 | C8 | H6 | 4.4° | 9.4° |
| C11 | N1 | C9 | H15 | 2.1° | 9.4° |
| C11 | N1 | C9 | H16 | 117.8° | 111.2° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | H12 | 178.9° | 180.0° |
| C18 | C17 | C16 | H14 | 178.9° | 179.9° |
| C19 | C18 | C17 | H10 | 179.2° | 180.0° |
| N1 | C9 | C10 | H15 | 120.1° | 119.7° |
| N1 | C9 | C10 | H16 | 120.0° | 119.7° |
| N1 | C9 | C10 | N | 56.3° | 53.9° |
| C9 | N1 | C8 | C7 | 54.3° | 51.2° |
| C9 | N1 | C8 | H5 | 65.8° | 68.5° |
| C9 | N1 | C8 | H6 | 174.5° | 170.9° |
| N1 | C9 | C10 | H7 | 63.7° | 66.1° |
| N1 | C9 | C10 | H8 | 176.3° | 173.8° |
| N1 | C9 | H15 | H16 | 119.9° | 120.5° |
| C8 | N1 | C9 | C10 | 56.6° | 51.2° |
| N1 | C8 | C7 | H5 | 120.1° | 119.7° |
| N1 | C8 | C7 | H6 | 120.1° | 119.8° |
| N1 | C8 | C7 | N | 52.1° | 53.8° |
| N1 | C8 | C7 | H3 | 172.3° | 173.8° |
| N1 | C8 | C7 | H4 | 68.1° | 66.2° |
| N1 | C8 | H5 | H6 | 119.7° | 120.5° |
| C8 | N1 | C9 | H15 | 176.7° | 170.9° |
| C8 | N1 | C9 | H16 | 63.4° | 68.5° |
| C9 | C10 | N | H7 | 120.0° | 119.9° |
| C9 | C10 | N | H8 | 120.0° | 119.9° |
| C9 | C10 | N | C7 | 57.9° | 63.1° |
| C9 | C10 | N | C5 | 153.1° | 172.7° |
| C9 | C10 | H7 | H8 | 120.0° | 120.1° |
| C10 | C9 | H15 | H16 | 119.9° | 120.5° |
| C10 | N | C7 | C8 | 55.9° | 63.1° |
| C10 | N | C7 | C5 | 148.8° | 124.2° |
| C10 | N | C5 | C6 | 6.4° | 55.6° |
| C10 | N | C5 | C4 | 173.7° | 124.3° |
| C10 | N | C7 | H3 | 176.1° | 176.9° |
| C10 | N | C7 | H4 | 64.2° | 56.9° |
| N | C10 | H7 | H8 | 119.9° | 120.1° |
| N | C10 | C9 | H15 | 176.3° | 173.5° |
| N | C10 | C9 | H16 | 63.8° | 65.9° |
| F2 | C | C1 | C6 | 11.0° | 150.0° |
| F2 | C | F | C1 | 124.2° | 120.0° |
| F2 | C | F | F1 | 113.3° | 120.0° |
| F2 | C | C1 | F1 | 120.3° | 120.0° |
| F2 | C | C1 | C2 | 166.7° | 29.7° |
| C8 | C7 | N | H3 | 120.2° | 120.0° |
| C8 | C7 | N | H4 | 120.1° | 119.9° |
| C8 | C7 | N | C5 | 155.2° | 172.7° |
| C8 | C7 | H3 | H4 | 119.5° | 120.0° |
| C7 | C8 | H5 | H6 | 119.7° | 120.5° |
| C7 | N | C5 | C6 | 140.6° | 180.0° |
| C7 | N | C5 | C4 | 39.4° | 0.1° |
| N | C7 | H3 | H4 | 119.5° | 120.0° |
| N | C7 | C8 | H5 | 68.0° | 65.9° |
| N | C7 | C8 | H6 | 172.2° | 173.5° |
| C7 | N | C10 | H7 | 62.1° | 56.8° |
| C7 | N | C10 | H8 | 177.9° | 176.9° |
| N | C5 | C6 | C4 | 179.9° | 179.9° |
| N | C5 | C6 | C1 | 179.6° | 180.0° |
| N | C5 | C4 | C3 | 179.6° | 180.0° |
| N | C5 | C4 | H1 | 0.3° | 0.4° |
| N | C5 | C6 | H2 | 0.4° | 0.0° |
| C5 | N | C7 | H3 | 35.1° | 52.7° |
| C5 | N | C7 | H4 | 84.6° | 67.3° |
| C5 | N | C10 | H7 | 86.8° | 67.4° |
| C5 | N | C10 | H8 | 33.1° | 52.7° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C | 176.4° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.3° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H1 | 179.6° | 179.7° |
| C6 | C1 | C | F | 131.4° | 30.0° |
| C6 | C1 | C | C2 | 177.7° | 179.7° |
| C6 | C1 | C | F1 | 109.3° | 90.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C6 | C1 | C2 | C3 | 1.4° | 0.6° |
| C6 | C1 | C2 | H18 | 178.6° | 180.0° |
| F | C | C1 | F1 | 119.3° | 120.1° |
| F | C | C1 | C2 | 46.3° | 149.6° |
| C | C1 | C2 | C3 | 176.3° | 179.7° |
| C | C1 | C6 | H2 | 3.6° | 0.0° |
| C | C1 | C2 | H18 | 3.7° | 0.3° |
| F1 | C | C1 | C2 | 73.0° | 90.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H17 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C1 | C2 | C3 | H18 | 180.0° | 179.4° |
| C2 | C1 | C6 | H2 | 178.7° | 179.7° |
| C1 | C2 | C3 | H17 | 179.4° | 179.4° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | H18 | 179.4° | 180.0° |
| C2 | C3 | C4 | H1 | 179.7° | 180.0° |
| H1 | C4 | C3 | H17 | 0.3° | 0.0° |
| H3 | C7 | C8 | H5 | 52.2° | 54.1° |
| H3 | C7 | C8 | H6 | 67.6° | 66.5° |
| H4 | C7 | C8 | H5 | 171.8° | 174.1° |
| H4 | C7 | C8 | H6 | 52.1° | 53.6° |
| H7 | C10 | C9 | H15 | 56.3° | 53.6° |
| H7 | C10 | C9 | H16 | 176.3° | 174.2° |
| H8 | C10 | C9 | H15 | 63.7° | 66.5° |
| H8 | C10 | C9 | H16 | 56.3° | 54.1° |
| H10 | C17 | C18 | H13 | 0.8° | 0.0° |
| H10 | C17 | C16 | H14 | 1.1° | 0.0° |
| H12 | C19 | C18 | H13 | 1.1° | 0.1° |
| H17 | C3 | C2 | H18 | 0.6° | 0.0° |
