F4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C2 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| N | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C4 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.47Å | 1.49Å | |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| N3 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.44Å | |
| C8 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| O | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.44Å | |
| C12 | C13 | doub | 1.36Å | 1.33Å | |
| C13 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | N4 | trip | 1.14Å | 1.14Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 109.9° | 109.8° |
| C6 | N1 | C3 | 110.5° | 110.0° |
| N1 | C6 | H3 | 125.0° | 125.1° |
| C6 | N1 | H4 | 124.8° | 125.0° |
| C6 | C5 | C2 | 106.6° | 106.9° |
| C6 | C5 | H2 | 126.7° | 126.5° |
| C5 | C6 | H3 | 125.0° | 125.1° |
| N1 | C3 | C2 | 105.9° | 106.9° |
| N1 | C3 | N | 127.0° | 132.8° |
| C3 | N1 | H4 | 124.7° | 125.0° |
| C5 | C2 | C3 | 107.1° | 106.3° |
| C5 | C2 | C1 | 139.8° | 134.5° |
| C2 | C5 | H2 | 126.7° | 126.6° |
| C2 | C3 | N | 127.0° | 120.3° |
| C3 | C2 | C1 | 113.1° | 119.1° |
| C3 | N | C4 | 116.2° | 122.4° |
| C2 | C1 | C | 121.1° | 118.3° |
| C2 | C1 | N2 | 134.1° | 135.3° |
| N | C4 | C | 122.8° | 121.1° |
| N | C4 | H1 | 118.6° | 119.4° |
| C18 | C17 | C16 | 112.5° | 109.5° |
| C17 | C18 | C19 | 111.5° | 109.5° |
| C17 | C18 | H14 | 109.0° | 109.4° |
| C17 | C18 | H15 | 109.0° | 109.5° |
| C18 | C17 | H16 | 108.7° | 109.4° |
| C18 | C17 | H17 | 108.7° | 109.4° |
| C17 | C16 | C15 | 110.5° | 109.5° |
| C16 | C17 | H16 | 108.7° | 109.5° |
| C16 | C17 | H17 | 108.7° | 109.5° |
| C17 | C16 | H18 | 109.2° | 109.4° |
| C17 | C16 | H19 | 109.2° | 109.5° |
| C18 | C19 | C20 | 111.3° | 109.4° |
| C18 | C19 | H12 | 109.0° | 109.4° |
| C18 | C19 | H13 | 109.0° | 109.4° |
| C19 | C18 | H14 | 108.9° | 109.4° |
| C19 | C18 | H15 | 109.0° | 109.5° |
| C4 | C | C1 | 119.8° | 118.8° |
| C4 | C | N3 | 129.0° | 134.1° |
| C | C4 | H1 | 118.6° | 119.5° |
| C | C1 | N2 | 104.7° | 106.5° |
| C1 | C | N3 | 111.1° | 107.2° |
| C1 | N2 | C15 | 120.5° | 126.4° |
| C1 | N2 | C7 | 106.3° | 107.3° |
| C16 | C15 | N2 | 114.7° | 109.4° |
| C16 | C15 | C20 | 113.6° | 109.4° |
| C16 | C15 | H9 | 104.0° | 109.5° |
| C15 | C16 | H18 | 109.2° | 109.5° |
| C15 | C16 | H19 | 109.2° | 109.5° |
| C | N3 | C7 | 104.8° | 109.6° |
| N2 | C15 | C20 | 114.6° | 109.5° |
| C15 | N2 | C7 | 133.1° | 126.4° |
| N2 | C15 | H9 | 104.2° | 109.5° |
| C15 | C20 | C19 | 111.2° | 109.5° |
| C20 | C15 | H9 | 103.9° | 109.5° |
| C15 | C20 | H10 | 109.0° | 109.5° |
| C15 | C20 | H11 | 109.0° | 109.4° |
| N2 | C7 | N3 | 113.0° | 109.5° |
| N2 | C7 | C8 | 131.5° | 125.2° |
| C19 | C20 | H10 | 109.0° | 109.5° |
| C19 | C20 | H11 | 109.0° | 109.5° |
| C20 | C19 | H12 | 109.0° | 109.5° |
| C20 | C19 | H13 | 109.0° | 109.5° |
| N3 | C7 | C8 | 115.5° | 125.2° |
| C7 | C8 | C9 | 129.6° | 125.8° |
| C7 | C8 | O | 120.7° | 125.8° |
| C9 | C8 | O | 109.6° | 108.4° |
| C8 | C9 | C10 | 107.3° | 107.0° |
| C8 | C9 | H5 | 126.4° | 126.5° |
| C8 | O | C11 | 106.2° | 109.4° |
| C9 | C10 | C11 | 107.3° | 106.9° |
| C10 | C9 | H5 | 126.4° | 126.5° |
| C9 | C10 | H6 | 126.4° | 126.6° |
| O | C11 | C10 | 109.7° | 108.3° |
| O | C11 | C12 | 121.6° | 125.8° |
| C10 | C11 | C12 | 128.7° | 125.9° |
| C11 | C10 | H6 | 126.4° | 126.5° |
| C11 | C12 | C13 | 123.6° | 120.0° |
| C11 | C12 | H7 | 118.2° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C13 | C12 | H7 | 118.2° | 120.0° |
| C12 | C13 | H8 | 119.9° | 120.0° |
| C13 | C14 | N4 | 178.8° | 180.0° |
| C14 | C13 | H8 | 119.8° | 120.0° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H3 | 180.0° | 179.2° |
| C6 | N1 | C3 | H4 | 180.0° | 179.3° |
| N1 | C6 | C5 | C2 | 0.9° | 0.7° |
| C6 | N1 | C3 | C2 | 0.4° | 0.4° |
| C6 | N1 | C3 | N | 176.8° | 179.1° |
| N1 | C6 | C5 | H2 | 179.1° | 179.2° |
| C5 | C6 | N1 | C3 | 0.8° | 0.8° |
| C6 | C5 | C2 | H2 | 180.0° | 180.0° |
| C6 | C5 | C2 | C3 | 0.6° | 0.5° |
| C6 | C5 | C2 | C1 | 175.0° | 180.0° |
| C5 | C6 | N1 | H4 | 179.2° | 179.9° |
| N1 | C3 | C2 | C5 | 0.1° | 0.0° |
| N1 | C3 | C2 | N | 177.2° | 179.6° |
| N1 | C3 | C2 | C1 | 176.8° | 179.6° |
| N1 | C3 | N | C4 | 176.7° | 180.0° |
| C3 | N1 | C6 | H3 | 179.2° | 180.0° |
| C5 | C2 | C3 | C1 | 176.9° | 179.6° |
| C5 | C2 | C3 | N | 177.3° | 179.6° |
| C5 | C2 | C1 | C | 175.8° | 180.0° |
| C5 | C2 | C1 | N2 | 1.4° | 0.0° |
| C2 | C5 | C6 | H3 | 179.2° | 180.0° |
| C2 | C3 | N | C4 | 0.1° | 0.5° |
| C3 | C2 | C1 | C | 0.3° | 0.5° |
| C3 | C2 | C1 | N2 | 176.9° | 179.5° |
| C3 | C2 | C5 | H2 | 179.4° | 179.5° |
| C2 | C3 | N1 | H4 | 179.6° | 179.7° |
| N | C3 | C2 | C1 | 0.3° | 0.7° |
| C3 | N | C4 | C | 0.6° | 0.0° |
| C3 | N | C4 | H1 | 179.3° | 179.8° |
| N | C3 | N1 | H4 | 3.2° | 0.2° |
| C2 | C1 | C | C4 | 0.1° | 0.0° |
| C2 | C1 | C | N2 | 177.9° | 180.0° |
| C2 | C1 | C | N3 | 177.9° | 180.0° |
| C2 | C1 | N2 | C15 | 4.9° | 0.0° |
| C2 | C1 | N2 | C7 | 177.3° | 180.0° |
| C1 | C2 | C5 | H2 | 5.0° | 0.0° |
| N | C4 | C | H1 | 180.0° | 179.8° |
| N | C4 | C | C1 | 0.7° | 0.2° |
| N | C4 | C | N3 | 176.9° | 179.8° |
| C18 | C17 | C16 | H16 | 120.5° | 120.0° |
| C18 | C17 | C16 | H17 | 120.5° | 119.9° |
| C17 | C18 | C19 | H14 | 120.3° | 119.9° |
| C17 | C18 | C19 | H15 | 120.3° | 120.0° |
| C18 | C17 | C16 | C15 | 26.1° | 60.0° |
| C17 | C18 | C19 | C20 | 62.7° | 60.0° |
| C17 | C18 | C19 | H12 | 177.0° | 180.0° |
| C17 | C18 | C19 | H13 | 57.5° | 60.0° |
| C17 | C18 | H14 | H15 | 119.1° | 120.0° |
| C18 | C17 | H16 | H17 | 118.6° | 119.9° |
| C18 | C17 | C16 | H18 | 94.1° | 180.0° |
| C18 | C17 | C16 | H19 | 146.2° | 60.0° |
| C16 | C17 | C18 | C19 | 33.5° | 60.0° |
| C17 | C16 | C15 | H18 | 120.2° | 119.9° |
| C17 | C16 | C15 | H19 | 120.1° | 120.1° |
| C17 | C16 | C15 | N2 | 162.4° | 180.0° |
| C17 | C16 | C15 | C20 | 63.0° | 60.1° |
| C17 | C16 | C15 | H9 | 49.2° | 60.0° |
| C16 | C17 | C18 | H14 | 86.8° | 60.0° |
| C16 | C17 | C18 | H15 | 153.8° | 180.0° |
| C16 | C17 | H16 | H17 | 118.6° | 120.1° |
| C17 | C16 | H18 | H19 | 119.5° | 120.0° |
| C18 | C19 | C20 | C15 | 27.1° | 60.0° |
| C18 | C19 | C20 | H12 | 120.3° | 120.0° |
| C18 | C19 | C20 | H13 | 120.3° | 120.0° |
| C18 | C19 | C20 | H10 | 147.3° | 60.0° |
| C18 | C19 | C20 | H11 | 93.2° | 180.0° |
| C18 | C19 | H12 | H13 | 119.1° | 120.0° |
| C19 | C18 | H14 | H15 | 119.0° | 120.0° |
| C19 | C18 | C17 | H16 | 87.0° | 180.0° |
| C19 | C18 | C17 | H17 | 154.0° | 60.0° |
| C4 | C | C1 | N3 | 178.0° | 180.0° |
| C4 | C | C1 | N2 | 178.1° | 180.0° |
| C4 | C | N3 | C7 | 177.7° | 180.0° |
| C | C1 | N2 | C15 | 177.5° | 180.0° |
| C | C1 | N2 | C7 | 0.2° | 0.0° |
| C1 | C | N3 | C7 | 0.1° | 0.0° |
| C1 | C | C4 | H1 | 179.3° | 180.0° |
| C1 | N2 | C15 | C16 | 126.1° | 128.7° |
| N2 | C1 | C | N3 | 0.1° | 0.0° |
| C1 | N2 | C15 | C7 | 177.0° | 180.0° |
| C1 | N2 | C15 | C20 | 99.9° | 111.3° |
| C1 | N2 | C7 | N3 | 0.3° | 0.0° |
| C1 | N2 | C7 | C8 | 177.0° | 180.0° |
| C1 | N2 | C15 | H9 | 13.0° | 8.7° |
| C16 | C15 | N2 | C20 | 134.1° | 119.9° |
| C16 | C15 | N2 | H9 | 113.1° | 120.0° |
| C16 | C15 | C20 | H9 | 112.3° | 120.0° |
| C16 | C15 | N2 | C7 | 50.9° | 51.2° |
| C16 | C15 | C20 | C19 | 33.9° | 60.1° |
| C16 | C15 | C20 | H10 | 86.3° | 60.0° |
| C16 | C15 | C20 | H11 | 154.2° | 179.9° |
| C15 | C16 | C17 | H16 | 146.5° | 180.0° |
| C15 | C16 | C17 | H17 | 94.4° | 59.9° |
| C15 | C16 | H18 | H19 | 119.5° | 120.1° |
| C | N3 | C7 | N2 | 0.2° | 0.0° |
| C | N3 | C7 | C8 | 177.5° | 180.0° |
| N3 | C | C4 | H1 | 3.1° | 0.0° |
| N2 | C15 | C20 | H9 | 113.1° | 120.1° |
| N2 | C15 | C20 | C19 | 168.5° | 180.0° |
| C15 | N2 | C7 | N3 | 177.0° | 180.0° |
| C15 | N2 | C7 | C8 | 0.3° | 0.0° |
| N2 | C15 | C20 | H10 | 48.3° | 59.9° |
| N2 | C15 | C20 | H11 | 71.2° | 60.0° |
| N2 | C15 | C16 | H18 | 77.4° | 60.0° |
| N2 | C15 | C16 | H19 | 42.3° | 60.0° |
| C20 | C15 | N2 | C7 | 83.2° | 68.7° |
| C15 | C20 | C19 | H10 | 120.2° | 120.1° |
| C15 | C20 | C19 | H11 | 120.3° | 120.0° |
| C15 | C20 | H10 | H11 | 119.2° | 119.9° |
| C15 | C20 | C19 | H12 | 147.3° | 180.0° |
| C15 | C20 | C19 | H13 | 93.2° | 59.9° |
| C20 | C15 | C16 | H18 | 57.1° | 180.0° |
| C20 | C15 | C16 | H19 | 176.8° | 60.0° |
| N2 | C7 | N3 | C8 | 177.3° | 180.0° |
| N2 | C7 | C8 | C9 | 140.4° | 153.0° |
| N2 | C7 | C8 | O | 44.6° | 27.3° |
| C7 | N2 | C15 | H9 | 164.0° | 171.3° |
| C19 | C20 | C15 | H9 | 78.4° | 59.9° |
| C19 | C20 | H10 | H11 | 119.2° | 120.0° |
| C20 | C19 | H12 | H13 | 119.1° | 120.1° |
| C20 | C19 | C18 | H14 | 57.6° | 60.0° |
| C20 | C19 | C18 | H15 | 176.9° | 180.0° |
| N3 | C7 | C8 | C9 | 36.3° | 27.0° |
| N3 | C7 | C8 | O | 138.8° | 152.7° |
| C7 | C8 | C9 | O | 175.5° | 179.7° |
| C7 | C8 | C9 | C10 | 175.5° | 180.0° |
| C7 | C8 | O | C11 | 175.8° | 179.8° |
| C7 | C8 | C9 | H5 | 4.5° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C9 | C8 | O | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H6 | 179.8° | 180.0° |
| O | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | O | C11 | C10 | 0.2° | 0.5° |
| C8 | O | C11 | C12 | 177.6° | 179.8° |
| O | C8 | C9 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | O | 0.2° | 0.3° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 177.4° | 180.0° |
| O | C11 | C10 | C12 | 177.6° | 179.7° |
| O | C11 | C12 | C13 | 175.2° | 2.8° |
| O | C11 | C10 | H6 | 179.8° | 179.7° |
| O | C11 | C12 | H7 | 4.8° | 177.2° |
| C10 | C11 | C12 | C13 | 2.2° | 176.9° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 177.8° | 3.2° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 177.4° | 174.6° |
| C12 | C11 | C10 | H6 | 2.6° | 0.1° |
| C11 | C12 | C13 | H8 | 2.6° | 5.4° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 51.7° | 147.1° |
| C14 | C13 | C12 | H7 | 2.6° | 5.5° |
| N4 | C14 | C13 | H8 | 128.3° | 32.8° |
| H2 | C5 | C6 | H3 | 0.8° | 0.0° |
| H3 | C6 | N1 | H4 | 0.8° | 0.7° |
| H5 | C9 | C10 | H6 | 0.2° | 0.1° |
| H7 | C12 | C13 | H8 | 177.4° | 174.6° |
| H9 | C15 | C20 | H10 | 161.4° | 180.0° |
| H9 | C15 | C20 | H11 | 41.9° | 60.1° |
| H9 | C15 | C16 | H18 | 169.4° | 60.0° |
| H9 | C15 | C16 | H19 | 70.9° | 180.0° |
| H10 | C20 | C19 | H12 | 92.4° | 59.9° |
| H10 | C20 | C19 | H13 | 27.0° | 180.0° |
| H11 | C20 | C19 | H12 | 27.1° | 60.0° |
| H11 | C20 | C19 | H13 | 146.5° | 60.0° |
| H12 | C19 | C18 | H14 | 62.7° | 60.0° |
| H12 | C19 | C18 | H15 | 56.6° | 60.0° |
| H13 | C19 | C18 | H14 | 177.8° | 180.0° |
| H13 | C19 | C18 | H15 | 62.8° | 60.0° |
| H14 | C18 | C17 | H16 | 152.7° | 60.1° |
| H14 | C18 | C17 | H17 | 33.7° | 180.0° |
| H15 | C18 | C17 | H16 | 33.4° | 60.0° |
| H15 | C18 | C17 | H17 | 85.7° | 60.0° |
| H16 | C17 | C16 | H18 | 26.4° | 60.0° |
| H16 | C17 | C16 | H19 | 93.3° | 59.9° |
| H17 | C17 | C16 | H18 | 145.5° | 60.1° |
| H17 | C17 | C16 | H19 | 25.7° | 180.0° |
