FRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL7 | sing | 1.74Å | 1.69Å | |
| C8 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | O12 | sing | 1.35Å | 1.37Å | Aromatic |
| N9 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | N22 | sing | 1.47Å | 1.47Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C20 | O21 | sing | 1.43Å | 1.42Å | |
| C20 | C23 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.11Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| N22 | C24 | sing | 1.36Å | 1.35Å | Aromatic |
| N22 | C27 | sing | 1.35Å | 1.39Å | Aromatic |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C24 | N25 | doub | 1.30Å | 1.37Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| N25 | C26 | sing | 1.36Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.42Å | Aromatic |
| C26 | C28 | sing | 1.47Å | 1.38Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C28 | N30 | sing | 1.35Å | 1.31Å | |
| N30 | H301 | sing | 0.97Å | 1.02Å | |
| N30 | H302 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.2° |
| C2 | C1 | H1 | 121.0° | 119.9° |
| C1 | C2 | C3 | 122.1° | 119.9° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C6 | C1 | H1 | 120.1° | 119.9° |
| C1 | C6 | C5 | 119.8° | 120.3° |
| C1 | C6 | CL7 | 117.5° | 119.9° |
| C3 | C2 | H2 | 118.5° | 120.1° |
| C2 | C3 | C4 | 119.3° | 119.7° |
| C2 | C3 | C8 | 118.4° | 120.1° |
| C4 | C3 | C8 | 122.3° | 120.2° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H4 | 119.2° | 120.1° |
| C3 | C8 | N9 | 122.3° | 124.9° |
| C3 | C8 | O12 | 125.5° | 125.0° |
| C5 | C4 | H4 | 121.2° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | CL7 | 122.5° | 119.8° |
| N9 | C8 | O12 | 112.2° | 110.1° |
| C8 | N9 | C10 | 107.7° | 108.7° |
| C8 | O12 | C11 | 106.1° | 108.1° |
| N9 | C10 | C11 | 105.6° | 106.7° |
| N9 | C10 | C13 | 134.2° | 133.7° |
| C11 | C10 | C13 | 120.2° | 119.6° |
| C10 | C11 | O12 | 108.5° | 106.4° |
| C10 | C11 | C16 | 118.9° | 119.8° |
| C10 | C13 | C14 | 121.7° | 119.8° |
| C10 | C13 | H13 | 118.0° | 120.1° |
| O12 | C11 | C16 | 132.7° | 133.8° |
| C11 | C16 | C15 | 121.2° | 119.9° |
| C11 | C16 | C17 | 117.8° | 120.0° |
| C14 | C13 | H13 | 120.3° | 120.2° |
| C13 | C14 | C15 | 118.7° | 120.5° |
| C13 | C14 | H14 | 120.4° | 119.8° |
| C15 | C14 | H14 | 120.9° | 119.8° |
| C14 | C15 | C16 | 119.3° | 120.5° |
| C14 | C15 | H15 | 119.9° | 119.8° |
| C16 | C15 | H15 | 120.8° | 119.7° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C16 | C17 | C18 | 110.6° | 109.5° |
| C16 | C17 | H171 | 111.8° | 109.5° |
| C16 | C17 | H172 | 111.8° | 109.4° |
| C18 | C17 | H171 | 111.8° | 109.5° |
| C18 | C17 | H172 | 111.8° | 109.5° |
| C17 | C18 | C19 | 119.4° | 109.5° |
| C17 | C18 | H181 | 108.6° | 109.5° |
| C17 | C18 | H182 | 108.6° | 109.5° |
| H171 | C17 | H172 | 98.6° | 109.5° |
| C19 | C18 | H181 | 108.7° | 109.5° |
| C19 | C18 | H182 | 108.7° | 109.5° |
| C18 | C19 | C20 | 115.8° | 109.5° |
| C18 | C19 | N22 | 124.9° | 109.5° |
| C18 | C19 | H19 | 85.9° | 109.5° |
| H181 | C18 | H182 | 101.4° | 109.5° |
| C20 | C19 | N22 | 119.3° | 109.5° |
| C20 | C19 | H19 | 145.3° | 109.5° |
| C19 | C20 | O21 | 109.2° | 109.5° |
| C19 | C20 | C23 | 111.6° | 109.5° |
| C19 | C20 | H20 | 111.2° | 109.5° |
| N22 | C19 | H19 | 48.8° | 109.4° |
| C19 | N22 | C24 | 128.1° | 126.1° |
| C19 | N22 | C27 | 126.8° | 126.1° |
| O21 | C20 | C23 | 116.7° | 109.5° |
| O21 | C20 | H20 | 105.3° | 109.5° |
| C20 | O21 | H21 | 109.2° | 106.8° |
| C23 | C20 | H20 | 102.6° | 109.4° |
| C20 | C23 | H231 | 111.4° | 109.4° |
| C20 | C23 | H232 | 111.6° | 109.5° |
| C20 | C23 | H233 | 111.4° | 109.5° |
| C24 | N22 | C27 | 105.1° | 107.8° |
| N22 | C24 | N25 | 111.8° | 109.0° |
| N22 | C24 | H24 | 123.7° | 125.5° |
| N22 | C27 | C26 | 109.4° | 106.8° |
| N22 | C27 | H27 | 124.4° | 126.6° |
| H231 | C23 | H232 | 111.4° | 109.4° |
| H231 | C23 | H233 | 98.9° | 109.4° |
| H232 | C23 | H233 | 111.5° | 109.5° |
| N25 | C24 | H24 | 124.6° | 125.5° |
| C24 | N25 | C26 | 107.8° | 108.9° |
| N25 | C26 | C27 | 106.0° | 107.5° |
| N25 | C26 | C28 | 126.9° | 126.3° |
| C27 | C26 | C28 | 126.9° | 126.2° |
| C26 | C27 | H27 | 126.3° | 126.6° |
| C26 | C28 | O29 | 120.4° | 120.0° |
| C26 | C28 | N30 | 119.5° | 120.0° |
| O29 | C28 | N30 | 120.1° | 120.0° |
| C28 | N30 | H301 | 119.5° | 120.0° |
| C28 | N30 | H302 | 120.1° | 119.9° |
| H301 | N30 | H302 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 2.9° | 0.5° |
| C1 | C2 | C3 | C8 | 177.5° | 179.7° |
| C2 | C1 | C6 | C5 | 4.1° | 0.2° |
| C2 | C1 | C6 | CL7 | 170.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.5° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 3.5° | 0.1° |
| C1 | C6 | C5 | CL7 | 174.7° | 179.9° |
| C1 | C6 | C5 | H5 | 176.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.1° | 179.7° |
| H1 | C1 | C2 | H2 | 0.8° | 0.2° |
| H1 | C1 | C6 | C5 | 176.0° | 180.0° |
| H1 | C1 | C6 | CL7 | 9.1° | 0.1° |
| C2 | C3 | C4 | C8 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 3.4° | 0.3° |
| C2 | C3 | C4 | H4 | 176.6° | 179.8° |
| C2 | C3 | C8 | N9 | 24.8° | 179.8° |
| C2 | C3 | C8 | O12 | 153.3° | 0.3° |
| H2 | C2 | C3 | C4 | 177.1° | 180.0° |
| H2 | C2 | C3 | C8 | 2.5° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C8 | N9 | 155.5° | 0.0° |
| C4 | C3 | C8 | O12 | 26.3° | 180.0° |
| C8 | C3 | C4 | C5 | 177.0° | 180.0° |
| C8 | C3 | C4 | H4 | 3.0° | 0.0° |
| C3 | C8 | N9 | O12 | 178.4° | 180.0° |
| C3 | C8 | N9 | C10 | 178.0° | 180.0° |
| C3 | C8 | O12 | C11 | 178.4° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL7 | 171.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | CL7 | 8.8° | 0.1° |
| C8 | N9 | C10 | C11 | 0.7° | 0.2° |
| C8 | N9 | C10 | C13 | 180.0° | 180.0° |
| N9 | C8 | O12 | C11 | 0.1° | 0.2° |
| O12 | C8 | N9 | C10 | 0.4° | 0.0° |
| C8 | O12 | C11 | C10 | 0.6° | 0.4° |
| C8 | O12 | C11 | C16 | 178.6° | 179.5° |
| N9 | C10 | C11 | C13 | 179.4° | 179.8° |
| N9 | C10 | C11 | O12 | 0.8° | 0.4° |
| N9 | C10 | C11 | C16 | 178.6° | 179.7° |
| N9 | C10 | C13 | C14 | 178.5° | 180.0° |
| N9 | C10 | C13 | H13 | 1.5° | 0.0° |
| C10 | C11 | O12 | C16 | 179.2° | 179.2° |
| C11 | C10 | C13 | C14 | 0.7° | 0.3° |
| C11 | C10 | C13 | H13 | 179.3° | 179.8° |
| C10 | C11 | C16 | C15 | 0.6° | 0.5° |
| C10 | C11 | C16 | C17 | 178.1° | 179.8° |
| C13 | C10 | C11 | O12 | 179.8° | 179.8° |
| C13 | C10 | C11 | C16 | 0.9° | 0.5° |
| C10 | C13 | C14 | H13 | 180.0° | 180.0° |
| C10 | C13 | C14 | C15 | 0.3° | 0.0° |
| C10 | C13 | C14 | H14 | 179.7° | 179.9° |
| O12 | C11 | C16 | C15 | 179.7° | 179.6° |
| O12 | C11 | C16 | C17 | 1.1° | 0.7° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C11 | C16 | C15 | C17 | 178.6° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 179.7° |
| C11 | C16 | C17 | C18 | 108.8° | 84.7° |
| C11 | C16 | C17 | H171 | 16.4° | 35.3° |
| C11 | C16 | C17 | H172 | 125.9° | 155.2° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 178.5° | 180.0° |
| H14 | C14 | C15 | C16 | 180.0° | 179.9° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| C15 | C16 | C17 | C18 | 69.8° | 95.0° |
| C15 | C16 | C17 | H171 | 165.0° | 145.0° |
| C15 | C16 | C17 | H172 | 55.5° | 25.1° |
| H15 | C15 | C16 | C17 | 1.5° | 0.0° |
| C16 | C17 | C18 | H171 | 125.2° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.7° | 119.9° |
| C16 | C17 | C18 | C19 | 133.9° | 176.8° |
| C16 | C17 | C18 | H181 | 100.8° | 56.8° |
| C16 | C17 | C18 | H182 | 8.6° | 63.2° |
| C18 | C17 | H171 | H172 | 117.7° | 120.1° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.2° | 120.0° |
| C17 | C18 | H181 | H182 | 114.3° | 120.0° |
| C17 | C18 | C19 | C20 | 178.6° | 174.7° |
| C17 | C18 | C19 | N22 | 4.4° | 65.3° |
| C17 | C18 | C19 | H19 | 26.9° | 54.7° |
| H171 | C17 | C18 | C19 | 8.6° | 63.2° |
| H171 | C17 | C18 | H181 | 133.9° | 176.8° |
| H171 | C17 | C18 | H182 | 116.6° | 56.8° |
| H172 | C17 | C18 | C19 | 100.8° | 56.8° |
| H172 | C17 | C18 | H181 | 24.5° | 63.2° |
| H172 | C17 | C18 | H182 | 133.9° | 176.8° |
| C19 | C18 | H181 | H182 | 114.3° | 120.0° |
| C18 | C19 | C20 | N22 | 177.1° | 120.0° |
| C18 | C19 | C20 | H19 | 123.9° | 120.0° |
| C18 | C19 | N22 | H19 | 43.5° | 120.0° |
| C18 | C19 | C20 | O21 | 129.2° | 176.0° |
| C18 | C19 | C20 | C23 | 100.4° | 64.0° |
| C18 | C19 | C20 | H20 | 13.5° | 55.9° |
| C18 | C19 | N22 | C24 | 103.7° | 60.0° |
| C18 | C19 | N22 | C27 | 76.7° | 119.8° |
| H181 | C18 | C19 | C20 | 56.1° | 65.3° |
| H181 | C18 | C19 | N22 | 120.8° | 54.7° |
| H181 | C18 | C19 | H19 | 152.2° | 174.6° |
| H182 | C18 | C19 | C20 | 53.4° | 54.7° |
| H182 | C18 | C19 | N22 | 129.7° | 174.7° |
| H182 | C18 | C19 | H19 | 98.4° | 65.3° |
| C20 | C19 | N22 | H19 | 139.6° | 120.0° |
| C19 | C20 | O21 | C23 | 127.6° | 120.0° |
| C19 | C20 | O21 | H20 | 119.4° | 120.0° |
| C19 | C20 | C23 | H20 | 119.1° | 120.0° |
| C19 | C20 | O21 | H21 | 180.0° | 60.0° |
| C20 | C19 | N22 | C24 | 73.1° | 60.0° |
| C20 | C19 | N22 | C27 | 106.5° | 120.2° |
| C19 | C20 | C23 | H231 | 54.7° | 54.6° |
| C19 | C20 | C23 | H232 | 180.0° | 65.3° |
| C19 | C20 | C23 | H233 | 54.7° | 174.6° |
| N22 | C19 | C20 | O21 | 47.9° | 56.0° |
| N22 | C19 | C20 | C23 | 82.5° | 176.0° |
| N22 | C19 | C20 | H20 | 163.6° | 64.1° |
| C19 | N22 | C24 | C27 | 179.7° | 179.8° |
| C19 | N22 | C24 | N25 | 179.5° | 180.0° |
| C19 | N22 | C24 | H24 | 0.5° | 0.0° |
| C19 | N22 | C27 | C26 | 179.2° | 179.8° |
| C19 | N22 | C27 | H27 | 0.9° | 0.2° |
| H19 | C19 | C20 | O21 | 106.8° | 64.0° |
| H19 | C19 | C20 | C23 | 23.6° | 56.0° |
| H19 | C19 | C20 | H20 | 137.4° | 176.0° |
| H19 | C19 | N22 | C24 | 147.2° | 180.0° |
| H19 | C19 | N22 | C27 | 33.1° | 0.2° |
| O21 | C20 | C23 | H20 | 114.5° | 120.0° |
| O21 | C20 | C23 | H231 | 178.9° | 65.4° |
| O21 | C20 | C23 | H232 | 53.6° | 174.6° |
| O21 | C20 | C23 | H233 | 71.7° | 54.5° |
| C23 | C20 | O21 | H21 | 52.4° | 60.1° |
| C20 | C23 | H231 | H232 | 125.3° | 120.0° |
| C20 | C23 | H231 | H233 | 117.3° | 120.0° |
| C20 | C23 | H232 | H233 | 125.3° | 120.1° |
| H20 | C20 | O21 | H21 | 60.6° | 180.0° |
| H20 | C20 | C23 | H231 | 64.3° | 174.6° |
| H20 | C20 | C23 | H232 | 60.9° | 54.6° |
| H20 | C20 | C23 | H233 | 173.8° | 65.4° |
| N22 | C24 | N25 | H24 | 180.0° | 179.9° |
| N22 | C24 | N25 | C26 | 0.3° | 0.0° |
| C24 | N22 | C27 | C26 | 0.5° | 0.4° |
| C24 | N22 | C27 | H27 | 179.4° | 180.0° |
| C27 | N22 | C24 | N25 | 0.2° | 0.2° |
| C27 | N22 | C24 | H24 | 179.8° | 179.8° |
| N22 | C27 | C26 | N25 | 0.7° | 0.4° |
| N22 | C27 | C26 | H27 | 180.0° | 179.6° |
| N22 | C27 | C26 | C28 | 174.0° | 179.9° |
| H231 | C23 | H232 | H233 | 109.5° | 119.9° |
| C24 | N25 | C26 | C27 | 0.6° | 0.3° |
| C24 | N25 | C26 | C28 | 174.1° | 180.0° |
| H24 | C24 | N25 | C26 | 179.8° | 179.9° |
| N25 | C26 | C27 | C28 | 174.7° | 179.7° |
| N25 | C26 | C27 | H27 | 179.3° | 179.9° |
| N25 | C26 | C28 | O29 | 177.8° | 180.0° |
| N25 | C26 | C28 | N30 | 0.9° | 0.0° |
| C27 | C26 | C28 | O29 | 4.2° | 0.3° |
| C27 | C26 | C28 | N30 | 174.5° | 179.7° |
| C28 | C26 | C27 | H27 | 6.0° | 0.2° |
| C26 | C28 | O29 | N30 | 178.7° | 180.0° |
| C26 | C28 | N30 | H301 | 180.0° | 0.1° |
| C26 | C28 | N30 | H302 | 1.2° | 180.0° |
| O29 | C28 | N30 | H301 | 1.3° | 179.9° |
| O29 | C28 | N30 | H302 | 180.0° | 0.0° |
| C28 | N30 | H301 | H302 | 178.7° | 179.9° |
