71Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.35Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| O | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C17 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| F | C4 | sing | 1.40Å | 1.33Å | |
| C5 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| F2 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | F1 | sing | 1.40Å | 1.33Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 107.0° | 107.1° |
| C14 | C15 | O | 110.7° | 108.7° |
| C15 | C14 | H11 | 126.5° | 126.4° |
| C14 | C15 | H12 | 124.7° | 125.6° |
| C14 | C13 | C12 | 106.6° | 106.7° |
| C14 | C13 | H10 | 126.7° | 126.6° |
| C13 | C14 | H11 | 126.5° | 126.4° |
| C15 | O | C12 | 106.2° | 109.4° |
| O | C15 | H12 | 124.6° | 125.7° |
| C13 | C12 | O | 109.6° | 108.0° |
| C13 | C12 | C11 | 131.3° | 126.0° |
| C12 | C13 | H10 | 126.7° | 126.7° |
| O | C12 | C11 | 118.9° | 126.0° |
| C12 | C11 | O1 | 117.8° | 120.0° |
| C12 | C11 | N2 | 121.0° | 120.0° |
| O1 | C11 | N2 | 121.1° | 120.0° |
| C11 | N2 | C16 | 125.4° | 120.9° |
| C11 | N2 | C10 | 120.4° | 120.9° |
| N2 | C16 | C17 | 110.3° | 108.5° |
| C16 | N2 | C10 | 113.1° | 118.2° |
| N2 | C16 | H13 | 109.3° | 109.7° |
| N2 | C16 | H14 | 109.2° | 109.7° |
| C16 | C17 | N1 | 110.4° | 109.3° |
| C17 | C16 | H13 | 109.3° | 109.6° |
| C17 | C16 | H14 | 109.2° | 109.6° |
| C16 | C17 | H15 | 109.2° | 109.5° |
| C16 | C17 | H16 | 109.2° | 109.5° |
| N2 | C10 | C9 | 110.1° | 108.5° |
| N2 | C10 | H9 | 109.3° | 109.6° |
| N2 | C10 | H8 | 109.3° | 109.7° |
| C17 | N1 | C9 | 109.3° | 111.2° |
| C17 | N1 | C8 | 111.2° | 111.0° |
| N1 | C17 | H15 | 109.2° | 109.5° |
| N1 | C17 | H16 | 109.2° | 109.5° |
| C10 | C9 | N1 | 109.8° | 109.3° |
| C10 | C9 | H7 | 109.4° | 109.4° |
| C10 | C9 | H6 | 109.4° | 109.5° |
| C9 | C10 | H9 | 109.3° | 109.6° |
| C9 | C10 | H8 | 109.3° | 109.6° |
| CL | C | C6 | 119.9° | 120.0° |
| CL | C | C1 | 119.0° | 120.1° |
| C9 | N1 | C8 | 111.7° | 111.0° |
| N1 | C9 | H7 | 109.4° | 109.5° |
| N1 | C9 | H6 | 109.4° | 109.5° |
| N1 | C8 | C7 | 112.1° | 109.5° |
| N1 | C8 | H5 | 108.8° | 109.5° |
| N1 | C8 | H4 | 108.8° | 109.4° |
| C6 | C | C1 | 121.0° | 119.9° |
| C | C6 | N | 118.3° | 120.1° |
| C | C6 | C5 | 118.3° | 119.8° |
| C | C1 | C2 | 119.8° | 120.1° |
| C | C1 | H18 | 120.1° | 119.9° |
| C6 | N | C7 | 134.2° | 120.0° |
| N | C6 | C5 | 123.3° | 120.1° |
| C6 | N | H17 | 112.9° | 120.0° |
| N | C7 | C8 | 114.0° | 120.0° |
| N | C7 | O2 | 125.3° | 120.0° |
| C7 | N | H17 | 112.9° | 120.0° |
| C6 | C5 | C3 | 121.0° | 120.0° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.2° |
| C2 | C1 | H18 | 120.1° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C8 | C7 | O2 | 120.8° | 120.0° |
| C7 | C8 | H5 | 108.8° | 109.5° |
| C7 | C8 | H4 | 108.8° | 109.5° |
| F | C4 | C3 | 113.3° | 109.5° |
| F | C4 | F2 | 105.3° | 109.5° |
| F | C4 | F1 | 106.3° | 109.5° |
| C5 | C3 | C2 | 119.1° | 120.1° |
| C5 | C3 | C4 | 120.3° | 119.9° |
| C3 | C5 | H2 | 119.5° | 120.1° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.6° | 119.9° |
| C3 | C4 | F2 | 113.3° | 109.4° |
| C3 | C4 | F1 | 113.0° | 109.5° |
| F2 | C4 | F1 | 104.8° | 109.5° |
| H7 | C9 | H6 | 109.5° | 109.5° |
| H5 | C8 | H4 | 109.5° | 109.4° |
| H9 | C10 | H8 | 109.5° | 109.8° |
| H13 | C16 | H14 | 109.5° | 109.7° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H11 | 180.0° | 179.8° |
| C14 | C15 | O | H12 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | O | C12 | 0.5° | 0.4° |
| C15 | C14 | C13 | H10 | 179.8° | 180.0° |
| C13 | C14 | C15 | O | 0.4° | 0.2° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | O | 0.2° | 0.3° |
| C14 | C13 | C12 | C11 | 173.6° | 180.0° |
| C13 | C14 | C15 | H12 | 179.6° | 180.0° |
| C15 | O | C12 | C13 | 0.4° | 0.4° |
| C15 | O | C12 | C11 | 174.2° | 179.9° |
| O | C15 | C14 | H11 | 179.6° | 180.0° |
| C13 | C12 | O | C11 | 174.6° | 179.7° |
| C13 | C12 | C11 | O1 | 30.9° | 7.1° |
| C13 | C12 | C11 | N2 | 145.0° | 172.9° |
| C12 | C13 | C14 | H11 | 179.8° | 179.8° |
| O | C12 | C11 | O1 | 142.4° | 172.5° |
| O | C12 | C11 | N2 | 41.8° | 7.5° |
| O | C12 | C13 | H10 | 179.8° | 179.7° |
| C12 | O | C15 | H12 | 179.5° | 179.8° |
| C12 | C11 | O1 | N2 | 175.8° | 180.0° |
| C12 | C11 | N2 | C16 | 17.5° | 6.1° |
| C12 | C11 | N2 | C10 | 175.6° | 174.0° |
| C11 | C12 | C13 | H10 | 6.4° | 0.0° |
| O1 | C11 | N2 | C16 | 158.2° | 173.9° |
| O1 | C11 | N2 | C10 | 8.7° | 6.0° |
| C11 | N2 | C16 | C10 | 167.7° | 179.9° |
| C11 | N2 | C16 | C17 | 139.6° | 128.9° |
| C11 | N2 | C10 | C9 | 137.8° | 128.8° |
| C11 | N2 | C10 | H9 | 17.7° | 9.1° |
| C11 | N2 | C10 | H8 | 102.1° | 111.4° |
| C11 | N2 | C16 | H13 | 100.2° | 111.4° |
| C11 | N2 | C16 | H14 | 19.5° | 9.2° |
| N2 | C16 | C17 | H13 | 120.1° | 119.8° |
| N2 | C16 | C17 | H14 | 120.1° | 119.7° |
| N2 | C16 | C17 | N1 | 55.8° | 53.9° |
| C16 | N2 | C10 | C9 | 53.8° | 51.2° |
| C16 | N2 | C10 | H9 | 173.9° | 170.9° |
| C16 | N2 | C10 | H8 | 66.3° | 68.5° |
| N2 | C16 | H13 | H14 | 119.6° | 120.5° |
| N2 | C16 | C17 | H15 | 175.9° | 66.1° |
| N2 | C16 | C17 | H16 | 64.3° | 173.8° |
| C17 | C16 | N2 | C10 | 52.7° | 51.2° |
| C16 | C17 | N1 | H15 | 120.1° | 120.0° |
| C16 | C17 | N1 | H16 | 120.1° | 120.0° |
| C16 | C17 | N1 | C9 | 61.0° | 63.1° |
| C16 | C17 | N1 | C8 | 175.2° | 172.8° |
| C17 | C16 | H13 | H14 | 119.6° | 120.4° |
| C16 | C17 | H15 | H16 | 119.6° | 120.1° |
| N2 | C10 | C9 | H9 | 120.1° | 119.7° |
| N2 | C10 | C9 | H8 | 120.1° | 119.7° |
| N2 | C10 | C9 | N1 | 57.9° | 53.9° |
| N2 | C10 | C9 | H7 | 62.2° | 173.8° |
| N2 | C10 | C9 | H6 | 177.9° | 66.1° |
| N2 | C10 | H9 | H8 | 119.7° | 120.5° |
| C10 | N2 | C16 | H13 | 67.5° | 68.5° |
| C10 | N2 | C16 | H14 | 172.8° | 170.9° |
| C17 | N1 | C9 | C10 | 62.0° | 63.2° |
| C17 | N1 | C9 | C8 | 123.5° | 124.1° |
| C17 | N1 | C8 | C7 | 82.5° | 65.7° |
| C17 | N1 | C9 | H7 | 58.1° | 177.0° |
| C17 | N1 | C9 | H6 | 177.9° | 56.9° |
| C17 | N1 | C8 | H5 | 37.9° | 54.3° |
| C17 | N1 | C8 | H4 | 157.1° | 174.3° |
| N1 | C17 | C16 | H13 | 64.4° | 65.9° |
| N1 | C17 | C16 | H14 | 175.9° | 173.6° |
| N1 | C17 | H15 | H16 | 119.6° | 120.1° |
| C10 | C9 | N1 | H7 | 120.1° | 119.9° |
| C10 | C9 | N1 | H6 | 120.1° | 120.0° |
| C10 | C9 | N1 | C8 | 174.5° | 172.7° |
| C10 | C9 | H7 | H6 | 119.9° | 120.1° |
| C9 | C10 | H9 | H8 | 119.7° | 120.5° |
| CL | C | C6 | C1 | 178.4° | 179.7° |
| CL | C | C6 | N | 5.3° | 0.0° |
| CL | C | C6 | C5 | 177.3° | 180.0° |
| CL | C | C1 | C2 | 178.3° | 180.0° |
| CL | C | C1 | H18 | 1.7° | 0.3° |
| C9 | N1 | C8 | C7 | 155.1° | 170.0° |
| N1 | C9 | H7 | H6 | 119.8° | 120.1° |
| C9 | N1 | C8 | H5 | 84.5° | 69.9° |
| C9 | N1 | C8 | H4 | 34.7° | 50.0° |
| N1 | C9 | C10 | H9 | 177.9° | 173.6° |
| N1 | C9 | C10 | H8 | 62.3° | 65.9° |
| C9 | N1 | C17 | H15 | 178.8° | 56.8° |
| C9 | N1 | C17 | H16 | 59.1° | 176.9° |
| N1 | C8 | C7 | N | 15.2° | 180.0° |
| N1 | C8 | C7 | H5 | 120.4° | 120.0° |
| N1 | C8 | C7 | H4 | 120.4° | 120.0° |
| N1 | C8 | C7 | O2 | 165.6° | 0.0° |
| C8 | N1 | C9 | H7 | 65.4° | 52.9° |
| C8 | N1 | C9 | H6 | 54.5° | 67.2° |
| N1 | C8 | H5 | H4 | 118.8° | 119.9° |
| C8 | N1 | C17 | H15 | 55.0° | 67.3° |
| C8 | N1 | C17 | H16 | 64.7° | 52.8° |
| C | C6 | N | C5 | 177.2° | 180.0° |
| C | C6 | N | C7 | 174.4° | 154.2° |
| C6 | C | C1 | C2 | 0.1° | 0.3° |
| C | C6 | C5 | C3 | 1.7° | 0.0° |
| C | C6 | C5 | H2 | 178.3° | 180.0° |
| C | C6 | N | H17 | 5.6° | 25.8° |
| C6 | C | C1 | H18 | 179.8° | 180.0° |
| C1 | C | C6 | N | 176.3° | 179.7° |
| C1 | C | C6 | C5 | 1.1° | 0.3° |
| C | C1 | C2 | H18 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.3° | 0.1° |
| C | C1 | C2 | H1 | 179.7° | 180.0° |
| C6 | N | C7 | H17 | 180.0° | 179.9° |
| C6 | N | C7 | C8 | 173.3° | 176.1° |
| C6 | N | C7 | O2 | 5.9° | 3.9° |
| N | C6 | C5 | C3 | 175.5° | 180.0° |
| N | C6 | C5 | H2 | 4.5° | 0.0° |
| C7 | N | C6 | C5 | 2.8° | 25.8° |
| N | C7 | C8 | O2 | 179.2° | 180.0° |
| N | C7 | C8 | H5 | 135.6° | 60.0° |
| N | C7 | C8 | H4 | 105.2° | 60.0° |
| C6 | C5 | C3 | H2 | 180.0° | 179.9° |
| C6 | C5 | C3 | C2 | 1.3° | 0.3° |
| C6 | C5 | C3 | C4 | 178.2° | 180.0° |
| C5 | C6 | N | H17 | 177.2° | 154.2° |
| C1 | C2 | C3 | C5 | 0.3° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C7 | C8 | H5 | H4 | 118.8° | 120.1° |
| C8 | C7 | N | H17 | 6.7° | 3.9° |
| O2 | C7 | C8 | H5 | 45.2° | 120.0° |
| O2 | C7 | C8 | H4 | 74.0° | 120.0° |
| O2 | C7 | N | H17 | 174.1° | 176.1° |
| F | C4 | C3 | C5 | 41.2° | 30.0° |
| F | C4 | C3 | C2 | 139.2° | 149.7° |
| F | C4 | C3 | F2 | 119.9° | 120.0° |
| F | C4 | C3 | F1 | 121.0° | 120.1° |
| F | C4 | F2 | F1 | 111.9° | 120.0° |
| C5 | C3 | C2 | C4 | 179.5° | 179.7° |
| C5 | C3 | C4 | F2 | 161.1° | 150.0° |
| C5 | C3 | C4 | F1 | 79.8° | 90.0° |
| C5 | C3 | C2 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | F2 | 19.4° | 29.7° |
| C2 | C3 | C4 | F1 | 99.7° | 90.3° |
| C2 | C3 | C5 | H2 | 178.7° | 179.8° |
| C3 | C2 | C1 | H18 | 179.8° | 179.8° |
| C3 | C4 | F2 | F1 | 123.7° | 120.0° |
| C4 | C3 | C5 | H2 | 1.8° | 0.1° |
| C4 | C3 | C2 | H1 | 0.8° | 0.0° |
| H7 | C9 | C10 | H9 | 57.9° | 66.6° |
| H7 | C9 | C10 | H8 | 177.7° | 54.0° |
| H6 | C9 | C10 | H9 | 62.0° | 53.5° |
| H6 | C9 | C10 | H8 | 57.8° | 174.1° |
| H10 | C13 | C14 | H11 | 0.2° | 0.2° |
| H11 | C14 | C15 | H12 | 0.4° | 0.1° |
| H13 | C16 | C17 | H15 | 55.8° | 174.1° |
| H13 | C16 | C17 | H16 | 175.5° | 54.1° |
| H14 | C16 | C17 | H15 | 64.0° | 53.6° |
| H14 | C16 | C17 | H16 | 55.8° | 66.4° |
| H18 | C1 | C2 | H1 | 0.3° | 0.3° |
