S93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | CL | sing | 1.73Å | 1.74Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N3 | sing | 1.47Å | 1.45Å | |
| C7 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | C12 | sing | 1.51Å | 1.46Å | |
| C8 | O | doub | 1.22Å | 1.22Å | |
| C12 | N3 | sing | 1.48Å | 1.49Å | |
| N3 | C13 | sing | 1.35Å | 1.41Å | |
| C13 | O1 | doub | 1.22Å | 1.21Å | |
| C13 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C14 | sing | 1.47Å | 1.49Å | |
| C16 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 118.7° | 120.1° |
| C1 | C | C5 | 120.4° | 119.9° |
| C1 | C | H | 119.8° | 120.1° |
| C | C1 | H1 | 120.7° | 119.9° |
| C1 | C2 | F | 119.9° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.2° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C | C5 | C6 | 119.8° | 120.2° |
| C | C5 | C4 | 120.0° | 119.8° |
| C5 | C | H | 119.8° | 120.0° |
| F | C2 | C3 | 119.0° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | CL | 121.3° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C5 | C6 | N1 | 118.0° | 126.5° |
| C5 | C6 | C7 | 131.8° | 126.5° |
| C5 | C4 | C3 | 119.4° | 119.9° |
| C5 | C4 | H2 | 120.3° | 120.1° |
| C6 | N1 | N2 | 105.0° | 109.2° |
| N1 | C6 | C7 | 110.1° | 107.0° |
| N1 | N2 | C10 | 122.7° | 126.2° |
| N1 | N2 | C9 | 112.7° | 109.2° |
| C6 | C7 | C9 | 106.3° | 106.2° |
| C6 | C7 | C8 | 132.8° | 126.8° |
| C4 | C3 | CL | 118.1° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| N | C8 | C7 | 119.1° | 120.0° |
| N | C8 | O | 119.4° | 120.0° |
| C8 | N | H3 | 120.0° | 120.0° |
| C8 | N | H4 | 120.0° | 120.0° |
| C10 | N2 | C9 | 124.5° | 124.6° |
| N2 | C10 | C11 | 108.3° | 109.3° |
| N2 | C10 | H6 | 109.8° | 109.5° |
| N2 | C10 | H5 | 109.8° | 109.5° |
| N2 | C9 | C7 | 105.8° | 108.3° |
| N2 | C9 | C12 | 121.7° | 124.4° |
| C10 | C11 | N3 | 109.7° | 109.2° |
| C10 | C11 | H7 | 109.4° | 109.5° |
| C10 | C11 | H8 | 109.4° | 109.5° |
| C11 | C10 | H6 | 109.8° | 109.6° |
| C11 | C10 | H5 | 109.8° | 109.5° |
| C11 | N3 | C12 | 114.1° | 117.8° |
| C11 | N3 | C13 | 124.0° | 121.1° |
| N3 | C11 | H7 | 109.4° | 109.5° |
| N3 | C11 | H8 | 109.4° | 109.5° |
| C9 | C7 | C8 | 120.8° | 126.9° |
| C7 | C9 | C12 | 132.5° | 127.3° |
| C7 | C8 | O | 121.5° | 120.0° |
| C9 | C12 | N3 | 111.8° | 107.0° |
| C9 | C12 | H10 | 108.9° | 110.0° |
| C9 | C12 | H9 | 108.9° | 110.0° |
| C12 | N3 | C13 | 118.3° | 121.1° |
| N3 | C12 | H10 | 108.9° | 110.0° |
| N3 | C12 | H9 | 108.9° | 109.9° |
| N3 | C13 | O1 | 116.5° | 120.0° |
| N3 | C13 | N4 | 118.7° | 120.0° |
| O1 | C13 | N4 | 124.8° | 120.1° |
| C13 | N4 | C14 | 124.7° | 120.0° |
| C13 | N4 | H11 | 117.7° | 120.1° |
| N4 | C14 | C16 | 107.2° | 109.4° |
| N4 | C14 | C15 | 107.6° | 109.5° |
| N4 | C14 | C17 | 108.0° | 109.5° |
| C14 | N4 | H11 | 117.7° | 120.0° |
| C16 | C14 | C15 | 112.1° | 109.5° |
| C16 | C14 | C17 | 111.5° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C15 | C14 | C17 | 110.3° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C17 | H18 | 109.5° | 109.5° |
| C14 | C17 | H19 | 109.5° | 109.5° |
| C14 | C17 | H20 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.4° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H17 | C16 | H16 | 109.5° | 109.5° |
| H17 | C16 | H15 | 109.5° | 109.5° |
| H16 | C16 | H15 | 109.4° | 109.4° |
| H13 | C15 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H12 | C15 | H14 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H10 | C12 | H9 | 109.5° | 109.9° |
| H3 | N | H4 | 120.0° | 120.0° |
| H6 | C10 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C | C5 | H | 180.0° | 179.9° |
| C | C1 | C2 | F | 178.1° | 180.0° |
| C | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C | C5 | C6 | 173.6° | 180.0° |
| C1 | C | C5 | C4 | 1.8° | 0.3° |
| C2 | C1 | C | C5 | 0.6° | 0.1° |
| C1 | C2 | F | C3 | 177.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C1 | C2 | C3 | CL | 179.3° | 179.8° |
| C2 | C1 | C | H | 179.4° | 180.0° |
| C | C5 | C6 | C4 | 175.4° | 179.7° |
| C | C5 | C6 | N1 | 41.0° | 145.2° |
| C | C5 | C6 | C7 | 140.3° | 34.7° |
| C | C5 | C4 | C3 | 2.0° | 0.3° |
| C | C5 | C4 | H2 | 178.0° | 179.7° |
| C5 | C | C1 | H1 | 179.4° | 180.0° |
| F | C2 | C3 | C4 | 177.9° | 180.0° |
| F | C2 | C3 | CL | 3.1° | 0.0° |
| F | C2 | C1 | H1 | 1.9° | 0.1° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | CL | 179.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C5 | C6 | N1 | C7 | 178.9° | 179.9° |
| C5 | C6 | N1 | N2 | 177.7° | 179.8° |
| C6 | C5 | C4 | C3 | 173.4° | 180.0° |
| C5 | C6 | C7 | C9 | 177.4° | 179.9° |
| C5 | C6 | C7 | C8 | 5.7° | 0.0° |
| C6 | C5 | C | H | 6.4° | 0.1° |
| C6 | C5 | C4 | H2 | 6.6° | 0.0° |
| C4 | C5 | C6 | N1 | 134.4° | 35.1° |
| C4 | C5 | C6 | C7 | 44.3° | 145.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | CL | 178.1° | 179.9° |
| C4 | C5 | C | H | 178.2° | 179.8° |
| C6 | N1 | N2 | C10 | 178.8° | 179.5° |
| C6 | N1 | N2 | C9 | 0.7° | 0.3° |
| N1 | C6 | C7 | C9 | 1.4° | 0.1° |
| N1 | C6 | C7 | C8 | 175.6° | 179.9° |
| N2 | N1 | C6 | C7 | 1.3° | 0.1° |
| N1 | N2 | C10 | C9 | 179.5° | 179.8° |
| N1 | N2 | C10 | C11 | 159.2° | 161.3° |
| N1 | N2 | C9 | C7 | 0.1° | 0.4° |
| N1 | N2 | C9 | C12 | 178.5° | 179.6° |
| N1 | N2 | C10 | H6 | 39.4° | 41.3° |
| N1 | N2 | C10 | H5 | 81.0° | 78.8° |
| C6 | C7 | C8 | N | 20.8° | 90.1° |
| C6 | C7 | C9 | N2 | 0.9° | 0.3° |
| C6 | C7 | C9 | C8 | 177.4° | 179.9° |
| C6 | C7 | C9 | C12 | 177.5° | 179.7° |
| C6 | C7 | C8 | O | 160.4° | 90.0° |
| CL | C3 | C4 | H2 | 1.9° | 0.1° |
| N | C8 | C7 | C9 | 155.7° | 90.0° |
| N | C8 | C7 | O | 178.8° | 179.9° |
| C8 | N | H3 | H4 | 180.0° | 180.0° |
| N2 | C10 | C11 | H6 | 119.8° | 119.9° |
| N2 | C10 | C11 | H5 | 119.8° | 120.0° |
| N2 | C10 | C11 | N3 | 51.6° | 46.3° |
| C10 | N2 | C9 | C7 | 179.7° | 179.4° |
| C10 | N2 | C9 | C12 | 1.0° | 0.6° |
| N2 | C10 | C11 | H7 | 68.4° | 73.6° |
| N2 | C10 | C11 | H8 | 171.6° | 166.2° |
| N2 | C10 | H6 | H5 | 120.6° | 120.0° |
| C9 | N2 | C10 | C11 | 21.3° | 19.0° |
| N2 | C9 | C7 | C12 | 178.4° | 180.0° |
| N2 | C9 | C7 | C8 | 176.5° | 179.7° |
| N2 | C9 | C12 | N3 | 6.7° | 10.4° |
| N2 | C9 | C12 | H10 | 127.1° | 129.8° |
| N2 | C9 | C12 | H9 | 113.6° | 109.0° |
| C9 | N2 | C10 | H6 | 141.1° | 139.0° |
| C9 | N2 | C10 | H5 | 98.5° | 101.0° |
| C10 | C11 | N3 | H7 | 120.0° | 119.9° |
| C10 | C11 | N3 | H8 | 120.1° | 119.9° |
| C10 | C11 | N3 | C12 | 64.0° | 63.5° |
| C10 | C11 | N3 | C13 | 137.8° | 116.5° |
| C10 | C11 | H7 | H8 | 119.9° | 120.1° |
| C11 | C10 | H6 | H5 | 120.5° | 120.1° |
| C11 | N3 | C12 | C9 | 39.7° | 42.6° |
| C11 | N3 | C12 | C13 | 159.5° | 180.0° |
| C11 | N3 | C13 | O1 | 28.7° | 4.9° |
| C11 | N3 | C13 | N4 | 149.6° | 175.4° |
| N3 | C11 | H7 | H8 | 119.9° | 120.2° |
| C11 | N3 | C12 | H10 | 160.1° | 162.1° |
| C11 | N3 | C12 | H9 | 80.7° | 76.8° |
| N3 | C11 | C10 | H6 | 171.4° | 166.2° |
| N3 | C11 | C10 | H5 | 68.2° | 73.7° |
| C9 | C7 | C8 | O | 23.1° | 89.9° |
| C7 | C9 | C12 | N3 | 171.5° | 169.7° |
| C7 | C9 | C12 | H10 | 51.1° | 50.2° |
| C7 | C9 | C12 | H9 | 68.2° | 71.0° |
| C8 | C7 | C9 | C12 | 5.1° | 0.3° |
| C7 | C8 | N | H3 | 178.8° | 0.0° |
| C7 | C8 | N | H4 | 1.2° | 180.0° |
| C9 | C12 | N3 | H10 | 120.4° | 119.4° |
| C9 | C12 | N3 | H9 | 120.4° | 119.4° |
| C9 | C12 | N3 | C13 | 160.8° | 137.4° |
| C9 | C12 | H10 | H9 | 118.9° | 121.2° |
| O | C8 | N | H3 | 0.0° | 180.0° |
| O | C8 | N | H4 | 180.0° | 0.0° |
| C12 | N3 | C13 | O1 | 174.0° | 175.1° |
| C12 | N3 | C13 | N4 | 7.8° | 4.6° |
| C12 | N3 | C11 | H7 | 56.0° | 56.4° |
| C12 | N3 | C11 | H8 | 175.9° | 176.5° |
| N3 | C12 | H10 | H9 | 118.9° | 121.1° |
| N3 | C13 | O1 | N4 | 178.1° | 179.7° |
| N3 | C13 | N4 | C14 | 169.0° | 175.2° |
| C13 | N3 | C11 | H7 | 102.2° | 123.6° |
| C13 | N3 | C11 | H8 | 17.7° | 3.5° |
| C13 | N3 | C12 | H10 | 40.4° | 17.9° |
| C13 | N3 | C12 | H9 | 78.8° | 103.2° |
| N3 | C13 | N4 | H11 | 11.0° | 4.7° |
| O1 | C13 | N4 | C14 | 12.9° | 5.1° |
| O1 | C13 | N4 | H11 | 167.1° | 174.9° |
| C13 | N4 | C14 | H11 | 180.0° | 180.0° |
| C13 | N4 | C14 | C16 | 70.8° | 60.0° |
| C13 | N4 | C14 | C15 | 168.5° | 60.0° |
| C13 | N4 | C14 | C17 | 49.5° | 180.0° |
| N4 | C14 | C16 | C15 | 117.8° | 120.0° |
| N4 | C14 | C16 | C17 | 118.0° | 120.0° |
| N4 | C14 | C15 | C17 | 117.5° | 120.0° |
| N4 | C14 | C17 | H18 | 180.0° | 59.9° |
| N4 | C14 | C17 | H19 | 60.0° | 60.0° |
| N4 | C14 | C17 | H20 | 60.0° | 180.0° |
| N4 | C14 | C16 | H17 | 180.0° | 60.0° |
| N4 | C14 | C16 | H16 | 60.0° | 180.0° |
| N4 | C14 | C16 | H15 | 60.0° | 60.0° |
| N4 | C14 | C15 | H13 | 180.0° | 180.0° |
| N4 | C14 | C15 | H12 | 60.0° | 60.0° |
| N4 | C14 | C15 | H14 | 60.0° | 60.0° |
| C16 | C14 | C15 | C17 | 124.9° | 120.0° |
| C16 | C14 | C17 | H18 | 62.5° | 60.0° |
| C16 | C14 | C17 | H19 | 57.5° | 180.0° |
| C16 | C14 | C17 | H20 | 177.5° | 60.0° |
| C14 | C16 | H17 | H16 | 120.0° | 120.0° |
| C14 | C16 | H17 | H15 | 120.0° | 120.0° |
| C14 | C16 | H16 | H15 | 120.0° | 120.0° |
| C16 | C14 | C15 | H13 | 62.4° | 60.0° |
| C16 | C14 | C15 | H12 | 177.6° | 180.0° |
| C16 | C14 | C15 | H14 | 57.6° | 60.0° |
| C16 | C14 | N4 | H11 | 109.2° | 120.0° |
| C15 | C14 | C17 | H18 | 62.7° | 180.0° |
| C15 | C14 | C17 | H19 | 177.3° | 60.0° |
| C15 | C14 | C17 | H20 | 57.3° | 60.0° |
| C15 | C14 | C16 | H17 | 62.2° | 180.0° |
| C15 | C14 | C16 | H16 | 57.8° | 60.0° |
| C15 | C14 | C16 | H15 | 177.8° | 60.0° |
| C14 | C15 | H13 | H12 | 120.0° | 120.0° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H12 | H14 | 120.0° | 120.0° |
| C15 | C14 | N4 | H11 | 11.5° | 120.0° |
| C14 | C17 | H18 | H19 | 120.0° | 120.0° |
| C14 | C17 | H18 | H20 | 120.0° | 120.1° |
| C14 | C17 | H19 | H20 | 120.0° | 120.0° |
| C17 | C14 | C16 | H17 | 62.0° | 60.0° |
| C17 | C14 | C16 | H16 | 178.0° | 60.0° |
| C17 | C14 | C16 | H15 | 58.0° | 180.0° |
| C17 | C14 | C15 | H13 | 62.5° | 60.0° |
| C17 | C14 | C15 | H12 | 57.5° | 60.0° |
| C17 | C14 | C15 | H14 | 177.5° | 180.0° |
| C17 | C14 | N4 | H11 | 130.5° | 0.0° |
| H18 | C17 | H19 | H20 | 120.0° | 120.0° |
| H17 | C16 | H16 | H15 | 120.0° | 120.0° |
| H13 | C15 | H12 | H14 | 120.0° | 120.0° |
| H7 | C11 | C10 | H6 | 51.4° | 46.3° |
| H7 | C11 | C10 | H5 | 171.7° | 166.4° |
| H8 | C11 | C10 | H6 | 68.5° | 73.8° |
| H8 | C11 | C10 | H5 | 51.8° | 46.3° |
| H | C | C1 | H1 | 0.6° | 0.1° |
