0KF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| N13 | N14 | sing | 1.28Å | 1.34Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.47Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| N14 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.43Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N7 | sing | 1.35Å | 1.37Å | |
| N7 | C5 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| O17 | C1 | sing | 1.36Å | 1.38Å | |
| O17 | C18 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.43Å | Aromatic |
| C18 | N32 | doub | 1.31Å | 1.26Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.35Å | Aromatic |
| N32 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | N22 | sing | 1.37Å | 1.35Å | Aromatic |
| C21 | N25 | doub | 1.33Å | 1.30Å | Aromatic |
| N22 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| N25 | C24 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.34Å | Aromatic |
| C24 | N26 | sing | 1.40Å | 1.39Å | |
| N26 | C27 | sing | 1.35Å | 1.38Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | C29 | sing | 1.51Å | 1.47Å | |
| C31 | C29 | sing | 1.53Å | 1.50Å | |
| C31 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | C30 | sing | 1.53Å | 1.50Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | N14 | 103.5° | 110.9° |
| N13 | C12 | C16 | 120.0° | 126.1° |
| N13 | C12 | C11 | 112.0° | 107.9° |
| N13 | N14 | C15 | 118.2° | 125.2° |
| N13 | N14 | C10 | 114.6° | 109.7° |
| C16 | C12 | C11 | 128.0° | 126.0° |
| C12 | C16 | H14 | 109.5° | 109.5° |
| C12 | C16 | H15 | 109.4° | 109.5° |
| C12 | C16 | H16 | 109.5° | 109.5° |
| C15 | N14 | C10 | 127.2° | 125.2° |
| N14 | C15 | H17 | 109.5° | 109.5° |
| N14 | C15 | H18 | 109.4° | 109.4° |
| N14 | C15 | H19 | 109.5° | 109.5° |
| C12 | C11 | C10 | 105.2° | 105.4° |
| C12 | C11 | H5 | 127.4° | 127.4° |
| N14 | C10 | C11 | 104.7° | 106.2° |
| N14 | C10 | C8 | 124.6° | 126.9° |
| C11 | C10 | C8 | 130.8° | 127.0° |
| C10 | C11 | H5 | 127.4° | 127.3° |
| C10 | C8 | O9 | 122.5° | 120.0° |
| C10 | C8 | N7 | 113.3° | 119.9° |
| O9 | C8 | N7 | 124.1° | 120.0° |
| C8 | N7 | C5 | 123.7° | 120.0° |
| C8 | N7 | H20 | 118.1° | 120.0° |
| N7 | C5 | C6 | 121.5° | 120.0° |
| N7 | C5 | C4 | 117.9° | 120.1° |
| C5 | N7 | H20 | 118.2° | 120.0° |
| C5 | C6 | C1 | 118.9° | 119.9° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C5 | C6 | H4 | 120.6° | 120.1° |
| C6 | C1 | O17 | 117.9° | 120.1° |
| C6 | C1 | C2 | 121.5° | 119.9° |
| C1 | C6 | H4 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C5 | C4 | H2 | 120.4° | 120.0° |
| C1 | O17 | C18 | 120.7° | 118.0° |
| O17 | C1 | C2 | 120.6° | 120.0° |
| O17 | C18 | C19 | 123.8° | 119.6° |
| O17 | C18 | N32 | 113.0° | 119.5° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C1 | C2 | H3 | 120.8° | 119.9° |
| C4 | C3 | C2 | 121.5° | 120.1° |
| C4 | C3 | H1 | 119.2° | 119.9° |
| C3 | C4 | H2 | 120.4° | 120.0° |
| C18 | C19 | C20 | 122.8° | 120.1° |
| C19 | C18 | N32 | 123.1° | 120.8° |
| C18 | C19 | H8 | 118.6° | 119.9° |
| C19 | C20 | C21 | 112.4° | 119.3° |
| C19 | C20 | H7 | 123.8° | 120.4° |
| C20 | C19 | H8 | 118.6° | 120.0° |
| C18 | N32 | N22 | 115.6° | 120.5° |
| C20 | C21 | N22 | 120.8° | 119.2° |
| C20 | C21 | N25 | 125.0° | 132.6° |
| C21 | C20 | H7 | 123.8° | 120.3° |
| N32 | N22 | C21 | 125.3° | 120.1° |
| N32 | N22 | C23 | 128.8° | 132.8° |
| N22 | C21 | N25 | 114.3° | 108.2° |
| C21 | N22 | C23 | 105.8° | 107.2° |
| C21 | N25 | C24 | 102.4° | 109.1° |
| N22 | C23 | C24 | 105.4° | 107.2° |
| N22 | C23 | H6 | 127.3° | 126.5° |
| N25 | C24 | C23 | 112.1° | 108.4° |
| N25 | C24 | N26 | 121.7° | 125.8° |
| C2 | C3 | H1 | 119.2° | 120.0° |
| C3 | C2 | H3 | 120.9° | 120.0° |
| C23 | C24 | N26 | 126.2° | 125.8° |
| C24 | C23 | H6 | 127.3° | 126.4° |
| C24 | N26 | C27 | 125.3° | 120.0° |
| C24 | N26 | H21 | 117.3° | 120.0° |
| N26 | C27 | O28 | 126.3° | 120.0° |
| N26 | C27 | C29 | 112.8° | 120.0° |
| C27 | N26 | H21 | 117.4° | 120.0° |
| O28 | C27 | C29 | 120.9° | 120.0° |
| C27 | C29 | C31 | 119.8° | 117.5° |
| C27 | C29 | C30 | 120.7° | 117.5° |
| C27 | C29 | H13 | 115.4° | 115.5° |
| C29 | C31 | C30 | 60.1° | 60.0° |
| C31 | C29 | C30 | 59.8° | 60.0° |
| C29 | C31 | H11 | 120.0° | 117.5° |
| C29 | C31 | H12 | 120.0° | 117.4° |
| C31 | C29 | H13 | 114.9° | 117.5° |
| C31 | C30 | C29 | 60.1° | 60.0° |
| C31 | C30 | H9 | 120.0° | 117.5° |
| C31 | C30 | H10 | 120.0° | 117.5° |
| C30 | C31 | H11 | 120.0° | 117.5° |
| C30 | C31 | H12 | 120.0° | 117.5° |
| C29 | C30 | H9 | 120.0° | 117.5° |
| C29 | C30 | H10 | 120.0° | 117.5° |
| C30 | C29 | H13 | 114.9° | 117.5° |
| H9 | C30 | H10 | 109.5° | 115.6° |
| H11 | C31 | H12 | 109.5° | 115.6° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.4° | 109.5° |
| H17 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C16 | C11 | 179.7° | 179.9° |
| C12 | N13 | N14 | C15 | 179.8° | 180.0° |
| C12 | N13 | N14 | C10 | 0.5° | 0.4° |
| N13 | C12 | C11 | C10 | 0.1° | 0.0° |
| N13 | C12 | C11 | H5 | 180.0° | 179.8° |
| N13 | C12 | C16 | H14 | 0.0° | 89.9° |
| N13 | C12 | C16 | H15 | 120.0° | 30.0° |
| N13 | C12 | C16 | H16 | 120.0° | 150.1° |
| N14 | N13 | C12 | C16 | 179.9° | 179.7° |
| N13 | N14 | C15 | C10 | 179.2° | 179.5° |
| N14 | N13 | C12 | C11 | 0.3° | 0.3° |
| N13 | N14 | C10 | C11 | 0.5° | 0.4° |
| N13 | N14 | C10 | C8 | 179.4° | 179.5° |
| N13 | N14 | C15 | H17 | 0.0° | 96.3° |
| N13 | N14 | C15 | H18 | 120.0° | 143.7° |
| N13 | N14 | C15 | H19 | 120.0° | 23.8° |
| C16 | C12 | C11 | C10 | 179.8° | 180.0° |
| C16 | C12 | C11 | H5 | 0.2° | 0.3° |
| C12 | C16 | H14 | H15 | 120.0° | 120.0° |
| C12 | C16 | H14 | H16 | 120.0° | 120.0° |
| C12 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | N14 | C10 | C11 | 179.7° | 180.0° |
| C15 | N14 | C10 | C8 | 0.2° | 0.0° |
| N14 | C15 | H17 | H18 | 120.0° | 120.0° |
| N14 | C15 | H17 | H19 | 120.0° | 120.0° |
| N14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C10 | N14 | 0.2° | 0.2° |
| C12 | C11 | C10 | H5 | 180.0° | 179.8° |
| C12 | C11 | C10 | C8 | 179.6° | 179.7° |
| C11 | C12 | C16 | H14 | 179.7° | 90.0° |
| C11 | C12 | C16 | H15 | 60.3° | 150.0° |
| C11 | C12 | C16 | H16 | 59.7° | 30.0° |
| N14 | C10 | C11 | C8 | 179.9° | 180.0° |
| N14 | C10 | C8 | O9 | 26.2° | 5.8° |
| N14 | C10 | C8 | N7 | 155.8° | 174.3° |
| N14 | C10 | C11 | H5 | 179.7° | 180.0° |
| C10 | N14 | C15 | H17 | 179.2° | 84.3° |
| C10 | N14 | C15 | H18 | 59.2° | 35.7° |
| C10 | N14 | C15 | H19 | 60.8° | 155.7° |
| C11 | C10 | C8 | O9 | 153.6° | 174.3° |
| C11 | C10 | C8 | N7 | 24.3° | 5.7° |
| C10 | C8 | O9 | N7 | 177.7° | 180.0° |
| C10 | C8 | N7 | C5 | 179.8° | 171.1° |
| C8 | C10 | C11 | H5 | 0.4° | 0.0° |
| C10 | C8 | N7 | H20 | 0.2° | 9.0° |
| O9 | C8 | N7 | C5 | 2.3° | 8.8° |
| O9 | C8 | N7 | H20 | 177.7° | 171.1° |
| C8 | N7 | C5 | H20 | 180.0° | 179.9° |
| C8 | N7 | C5 | C6 | 38.9° | 155.4° |
| C8 | N7 | C5 | C4 | 142.2° | 24.4° |
| N7 | C5 | C6 | C4 | 178.9° | 179.7° |
| N7 | C5 | C6 | C1 | 179.5° | 180.0° |
| N7 | C5 | C4 | C3 | 180.0° | 179.7° |
| N7 | C5 | C4 | H2 | 0.0° | 0.3° |
| N7 | C5 | C6 | H4 | 0.5° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.7° |
| C5 | C6 | C1 | O17 | 178.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C6 | C5 | C4 | H2 | 178.9° | 180.0° |
| C6 | C5 | N7 | H20 | 141.1° | 24.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C6 | C1 | O17 | C2 | 178.5° | 179.7° |
| C6 | C1 | O17 | C18 | 116.9° | 77.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.3° |
| C5 | C4 | C3 | H1 | 178.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.4° | 180.0° |
| C4 | C5 | N7 | H20 | 37.8° | 155.6° |
| C1 | O17 | C18 | C19 | 25.6° | 175.2° |
| C1 | O17 | C18 | N32 | 154.8° | 4.8° |
| O17 | C1 | C2 | C3 | 178.8° | 179.8° |
| O17 | C1 | C2 | H3 | 1.2° | 0.3° |
| O17 | C1 | C6 | H4 | 1.3° | 0.3° |
| C18 | O17 | C1 | C2 | 64.6° | 103.4° |
| O17 | C18 | C19 | N32 | 179.5° | 179.9° |
| O17 | C18 | C19 | C20 | 179.1° | 180.0° |
| O17 | C18 | N32 | N22 | 178.6° | 179.9° |
| O17 | C18 | C19 | H8 | 0.9° | 0.1° |
| C1 | C2 | C3 | C4 | 0.8° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.2° | 179.9° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 179.2° | 179.7° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.0° |
| C19 | C18 | N32 | N22 | 1.0° | 0.0° |
| C18 | C19 | C20 | H7 | 179.2° | 180.0° |
| C20 | C19 | C18 | N32 | 0.4° | 0.0° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | N22 | 1.3° | 0.0° |
| C19 | C20 | C21 | N25 | 178.6° | 180.0° |
| C18 | N32 | N22 | C21 | 0.4° | 0.0° |
| C18 | N32 | N22 | C23 | 177.0° | 179.6° |
| N32 | C18 | C19 | H8 | 179.6° | 180.0° |
| C20 | C21 | N22 | N32 | 0.8° | 0.0° |
| C20 | C21 | N22 | N25 | 179.9° | 180.0° |
| C20 | C21 | N22 | C23 | 178.7° | 179.6° |
| C20 | C21 | N25 | C24 | 179.1° | 179.8° |
| C21 | C20 | C19 | H8 | 179.2° | 180.0° |
| N32 | N22 | C21 | C23 | 177.9° | 179.7° |
| N32 | N22 | C21 | N25 | 179.1° | 180.0° |
| N32 | N22 | C23 | C24 | 178.8° | 180.0° |
| N32 | N22 | C23 | H6 | 1.2° | 0.3° |
| N22 | C21 | N25 | C24 | 0.8° | 0.2° |
| C21 | N22 | C23 | C24 | 1.0° | 0.4° |
| C21 | N22 | C23 | H6 | 179.0° | 179.9° |
| N22 | C21 | C20 | H7 | 178.7° | 180.0° |
| N25 | C21 | N22 | C23 | 1.2° | 0.4° |
| C21 | N25 | C24 | C23 | 0.1° | 0.0° |
| C21 | N25 | C24 | N26 | 178.6° | 180.0° |
| N25 | C21 | C20 | H7 | 1.5° | 0.0° |
| N22 | C23 | C24 | N25 | 0.6° | 0.3° |
| N22 | C23 | C24 | H6 | 180.0° | 179.7° |
| N22 | C23 | C24 | N26 | 179.2° | 179.8° |
| N25 | C24 | C23 | N26 | 178.6° | 180.0° |
| N25 | C24 | N26 | C27 | 176.5° | 180.0° |
| N25 | C24 | C23 | H6 | 179.4° | 179.9° |
| N25 | C24 | N26 | H21 | 3.5° | 0.0° |
| C2 | C3 | C4 | H2 | 178.8° | 179.8° |
| C23 | C24 | N26 | C27 | 5.0° | 0.0° |
| C23 | C24 | N26 | H21 | 175.0° | 180.0° |
| C24 | N26 | C27 | H21 | 180.0° | 180.0° |
| C24 | N26 | C27 | O28 | 0.1° | 0.0° |
| C24 | N26 | C27 | C29 | 179.3° | 180.0° |
| N26 | C24 | C23 | H6 | 0.8° | 0.1° |
| N26 | C27 | O28 | C29 | 179.1° | 179.9° |
| N26 | C27 | C29 | C31 | 149.7° | 180.0° |
| N26 | C27 | C29 | C30 | 139.8° | 111.4° |
| N26 | C27 | C29 | H13 | 5.7° | 34.4° |
| O28 | C27 | C29 | C31 | 31.1° | 0.1° |
| O28 | C27 | C29 | C30 | 39.4° | 68.5° |
| O28 | C27 | C29 | H13 | 175.1° | 145.7° |
| O28 | C27 | N26 | H21 | 179.9° | 180.0° |
| C27 | C29 | C31 | C30 | 110.4° | 107.5° |
| C27 | C29 | C31 | H13 | 144.2° | 144.9° |
| C27 | C29 | C30 | H13 | 145.7° | 145.1° |
| C27 | C29 | C30 | H9 | 141.7° | 145.1° |
| C27 | C29 | C30 | H10 | 0.7° | 0.1° |
| C27 | C29 | C31 | H11 | 140.1° | 0.0° |
| C27 | C29 | C31 | H12 | 0.9° | 145.0° |
| C29 | C27 | N26 | H21 | 0.7° | 0.0° |
| C29 | C31 | C30 | H11 | 109.5° | 107.5° |
| C29 | C31 | C30 | H12 | 109.5° | 107.4° |
| C31 | C29 | C30 | H13 | 105.5° | 107.5° |
| C29 | C31 | C30 | H9 | 109.5° | 107.5° |
| C29 | C31 | C30 | H10 | 109.5° | 107.5° |
| C29 | C31 | H11 | H12 | 144.7° | 145.7° |
| C31 | C30 | H9 | H10 | 144.7° | 145.7° |
| C30 | C31 | H11 | H12 | 144.7° | 145.7° |
| C29 | C30 | H9 | H10 | 144.7° | 145.7° |
| H1 | C3 | C4 | H2 | 1.2° | 0.0° |
| H1 | C3 | C2 | H3 | 0.8° | 0.0° |
| H7 | C20 | C19 | H8 | 0.8° | 0.0° |
| H9 | C30 | C31 | H11 | 0.0° | 145.0° |
| H9 | C30 | C31 | H12 | 141.0° | 0.1° |
| H9 | C30 | C29 | H13 | 4.0° | 0.0° |
| H10 | C30 | C31 | H11 | 141.0° | 0.0° |
| H10 | C30 | C31 | H12 | 0.0° | 145.1° |
| H10 | C30 | C29 | H13 | 145.0° | 145.0° |
| H11 | C31 | C29 | H13 | 4.1° | 145.0° |
| H12 | C31 | C29 | H13 | 145.0° | 0.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
