FCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C5 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.46Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| N6 | C10 | sing | 1.38Å | 1.37Å | |
| N6 | C11 | sing | 1.46Å | 1.46Å | |
| C18 | C15 | sing | 1.48Å | 1.48Å | |
| C18 | N7 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.75Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C8 | sing | 1.81Å | 1.82Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N4 | sing | 1.47Å | 1.47Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 1.01Å | 1.00Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C4 | 107.0° | 111.9° |
| N1 | N2 | C5 | 111.0° | 110.7° |
| N2 | N1 | H9 | 126.5° | 124.0° |
| N1 | C4 | C2 | 121.9° | 126.5° |
| N1 | C4 | C6 | 109.4° | 107.0° |
| C4 | N1 | H9 | 126.5° | 124.1° |
| N2 | C5 | C6 | 105.2° | 106.2° |
| N2 | C5 | C10 | 136.3° | 136.9° |
| C4 | C2 | C3 | 112.3° | 109.5° |
| C4 | C2 | C1 | 110.8° | 109.5° |
| C2 | C4 | C6 | 128.7° | 126.6° |
| C4 | C2 | H16 | 107.4° | 109.4° |
| C3 | C2 | C1 | 111.8° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C3 | C2 | H16 | 107.1° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C1 | C2 | H16 | 107.1° | 109.5° |
| C4 | C6 | C5 | 107.5° | 104.4° |
| C4 | C6 | N3 | 130.1° | 137.4° |
| C22 | C21 | C20 | 119.7° | 118.5° |
| C21 | C22 | C18 | 119.2° | 119.0° |
| C22 | C21 | H25 | 120.1° | 120.7° |
| C21 | C22 | H26 | 120.4° | 120.5° |
| C21 | C20 | C19 | 118.2° | 119.4° |
| C21 | C20 | H24 | 120.9° | 120.3° |
| C20 | C21 | H25 | 120.1° | 120.7° |
| C22 | C18 | C15 | 122.4° | 119.7° |
| C22 | C18 | N7 | 121.3° | 120.5° |
| C18 | C22 | H26 | 120.4° | 120.5° |
| C17 | C16 | C15 | 120.7° | 119.8° |
| C16 | C17 | C12 | 121.2° | 120.1° |
| C17 | C16 | H21 | 119.7° | 120.1° |
| C16 | C17 | H22 | 119.4° | 119.9° |
| C16 | C15 | C18 | 120.8° | 120.1° |
| C16 | C15 | C14 | 118.0° | 119.7° |
| C15 | C16 | H21 | 119.7° | 120.1° |
| C6 | C5 | C10 | 118.5° | 117.0° |
| C5 | C6 | N3 | 122.4° | 118.2° |
| C5 | C10 | N6 | 122.7° | 121.2° |
| C5 | C10 | N5 | 119.0° | 117.8° |
| C17 | C12 | C11 | 119.3° | 119.9° |
| C17 | C12 | C13 | 118.7° | 120.3° |
| C12 | C17 | H22 | 119.4° | 120.0° |
| C6 | N3 | C7 | 115.4° | 120.6° |
| C20 | C19 | N7 | 123.2° | 120.9° |
| C20 | C19 | H23 | 118.4° | 119.6° |
| C19 | C20 | H24 | 120.9° | 120.3° |
| C10 | N6 | C11 | 123.0° | 120.0° |
| N6 | C10 | N5 | 118.2° | 121.1° |
| C10 | N6 | H20 | 106.0° | 120.0° |
| N6 | C11 | C12 | 110.2° | 109.5° |
| N6 | C11 | H2 | 109.3° | 109.5° |
| N6 | C11 | H3 | 109.3° | 109.5° |
| C11 | N6 | H20 | 106.0° | 120.0° |
| C15 | C18 | N7 | 116.0° | 119.8° |
| C18 | C15 | C14 | 121.0° | 120.1° |
| C18 | N7 | C19 | 118.2° | 121.6° |
| C10 | N5 | C7 | 118.6° | 122.3° |
| C15 | C14 | C13 | 120.9° | 119.9° |
| C15 | C14 | H1 | 119.6° | 120.1° |
| N3 | C7 | N5 | 126.2° | 124.1° |
| N3 | C7 | S1 | 117.9° | 117.9° |
| C11 | C12 | C13 | 122.0° | 119.9° |
| C12 | C11 | H2 | 109.3° | 109.5° |
| C12 | C11 | H3 | 109.3° | 109.4° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H8 | 119.7° | 120.0° |
| N7 | C19 | H23 | 118.4° | 119.5° |
| N5 | C7 | S1 | 116.0° | 117.9° |
| C7 | S1 | C8 | 102.9° | 100.0° |
| C13 | C14 | H1 | 119.5° | 120.1° |
| C14 | C13 | H8 | 119.7° | 119.9° |
| S1 | C8 | C9 | 111.4° | 109.5° |
| S1 | C8 | H4 | 109.0° | 109.5° |
| S1 | C8 | H5 | 109.0° | 109.5° |
| C8 | C9 | N4 | 113.4° | 109.5° |
| C9 | C8 | H4 | 109.0° | 109.4° |
| C9 | C8 | H5 | 109.0° | 109.4° |
| C8 | C9 | H6 | 108.5° | 109.4° |
| C8 | C9 | H7 | 108.5° | 109.4° |
| N4 | C9 | H6 | 108.5° | 109.5° |
| N4 | C9 | H7 | 108.5° | 109.5° |
| C9 | N4 | H17 | 109.5° | 111.0° |
| C9 | N4 | H18 | 109.5° | 111.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.4° | 109.4° |
| H10 | C3 | H12 | 109.4° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.4° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H17 | N4 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C4 | H9 | 180.0° | 180.0° |
| N2 | N1 | C4 | C2 | 178.3° | 179.7° |
| N2 | N1 | C4 | C6 | 0.5° | 0.0° |
| N1 | N2 | C5 | C6 | 0.6° | 0.0° |
| N1 | N2 | C5 | C10 | 178.4° | 179.9° |
| C4 | N1 | N2 | C5 | 0.0° | 0.0° |
| N1 | C4 | C2 | C6 | 177.3° | 179.6° |
| N1 | C4 | C2 | C3 | 137.6° | 60.4° |
| N1 | C4 | C2 | C1 | 96.6° | 59.7° |
| N1 | C4 | C6 | C5 | 0.8° | 0.0° |
| N1 | C4 | C6 | N3 | 179.5° | 180.0° |
| N1 | C4 | C2 | H16 | 20.0° | 179.7° |
| N2 | C5 | C6 | C4 | 0.8° | 0.0° |
| N2 | C5 | C6 | C10 | 178.3° | 179.9° |
| N2 | C5 | C6 | N3 | 179.5° | 180.0° |
| N2 | C5 | C10 | N6 | 0.6° | 0.1° |
| N2 | C5 | C10 | N5 | 177.9° | 180.0° |
| C5 | N2 | N1 | H9 | 180.0° | 180.0° |
| C4 | C2 | C3 | C1 | 125.2° | 120.1° |
| C4 | C2 | C3 | H16 | 117.8° | 119.9° |
| C4 | C2 | C1 | H16 | 116.9° | 120.0° |
| C2 | C4 | C6 | C5 | 178.4° | 179.7° |
| C2 | C4 | C6 | N3 | 1.9° | 0.4° |
| C2 | C4 | N1 | H9 | 1.7° | 0.3° |
| C4 | C2 | C3 | H10 | 180.0° | 60.1° |
| C4 | C2 | C3 | H11 | 60.0° | 180.0° |
| C4 | C2 | C3 | H12 | 60.0° | 59.9° |
| C4 | C2 | C1 | H13 | 180.0° | 179.9° |
| C4 | C2 | C1 | H14 | 60.0° | 60.0° |
| C4 | C2 | C1 | H15 | 60.0° | 60.0° |
| C3 | C2 | C1 | H16 | 117.1° | 119.9° |
| C3 | C2 | C4 | C6 | 45.1° | 120.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.1° |
| C3 | C2 | C1 | H13 | 53.9° | 60.0° |
| C3 | C2 | C1 | H14 | 66.1° | 60.1° |
| C3 | C2 | C1 | H15 | 173.9° | 180.0° |
| C1 | C2 | C4 | C6 | 80.7° | 120.0° |
| C1 | C2 | C3 | H10 | 54.8° | 60.0° |
| C1 | C2 | C3 | H11 | 174.8° | 59.9° |
| C1 | C2 | C3 | H12 | 65.2° | 180.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C2 | C1 | H13 | H15 | 120.0° | 119.9° |
| C2 | C1 | H14 | H15 | 120.0° | 119.9° |
| C4 | C6 | C5 | N3 | 179.7° | 180.0° |
| C4 | C6 | C5 | C10 | 179.2° | 179.9° |
| C4 | C6 | N3 | C7 | 179.4° | 180.0° |
| C6 | C4 | N1 | H9 | 179.5° | 180.0° |
| C6 | C4 | C2 | H16 | 162.7° | 0.1° |
| C22 | C21 | C20 | H25 | 180.0° | 179.5° |
| C21 | C22 | C18 | H26 | 180.0° | 179.4° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C21 | C22 | C18 | C15 | 177.7° | 179.7° |
| C21 | C22 | C18 | N7 | 3.2° | 0.5° |
| C22 | C21 | C20 | H24 | 179.7° | 179.8° |
| C20 | C21 | C22 | C18 | 1.3° | 0.5° |
| C21 | C20 | C19 | H24 | 180.0° | 180.0° |
| C21 | C20 | C19 | N7 | 0.0° | 0.0° |
| C21 | C20 | C19 | H23 | 180.0° | 180.0° |
| C20 | C21 | C22 | H26 | 178.7° | 180.0° |
| C22 | C18 | C15 | C16 | 20.6° | 0.3° |
| C22 | C18 | C15 | N7 | 174.8° | 179.7° |
| C22 | C18 | C15 | C14 | 164.2° | 179.7° |
| C22 | C18 | N7 | C19 | 3.4° | 0.3° |
| C18 | C22 | C21 | H25 | 178.8° | 179.9° |
| C17 | C16 | C15 | H21 | 180.0° | 179.7° |
| C16 | C17 | C12 | H22 | 180.0° | 179.7° |
| C17 | C16 | C15 | C18 | 176.9° | 180.0° |
| C17 | C16 | C15 | C14 | 1.5° | 0.0° |
| C16 | C17 | C12 | C11 | 179.2° | 180.0° |
| C16 | C17 | C12 | C13 | 0.2° | 0.6° |
| C15 | C16 | C17 | C12 | 1.2° | 0.3° |
| C16 | C15 | C18 | C14 | 175.2° | 180.0° |
| C16 | C15 | C18 | N7 | 154.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.9° | 0.0° |
| C16 | C15 | C14 | H1 | 179.1° | 179.7° |
| C15 | C16 | C17 | H22 | 178.8° | 180.0° |
| C6 | C5 | C10 | N6 | 177.1° | 180.0° |
| C6 | C5 | C10 | N5 | 0.2° | 0.2° |
| C5 | C6 | N3 | C7 | 0.9° | 0.0° |
| C10 | C5 | C6 | N3 | 1.1° | 0.1° |
| C5 | C10 | N6 | N5 | 177.3° | 179.8° |
| C5 | C10 | N6 | C11 | 160.7° | 180.0° |
| C5 | C10 | N5 | C7 | 0.8° | 0.2° |
| C5 | C10 | N6 | H20 | 77.5° | 0.0° |
| C17 | C12 | C11 | N6 | 54.5° | 89.5° |
| C17 | C12 | C11 | C13 | 179.0° | 179.5° |
| C17 | C12 | C13 | C14 | 0.5° | 0.6° |
| C17 | C12 | C11 | H2 | 65.7° | 30.5° |
| C17 | C12 | C11 | H3 | 174.6° | 150.6° |
| C17 | C12 | C13 | H8 | 179.5° | 179.4° |
| C12 | C17 | C16 | H21 | 178.8° | 180.0° |
| C6 | N3 | C7 | N5 | 0.2° | 0.0° |
| C6 | N3 | C7 | S1 | 178.6° | 180.0° |
| C20 | C19 | N7 | C18 | 1.8° | 0.0° |
| C20 | C19 | N7 | H23 | 180.0° | 180.0° |
| C19 | C20 | C21 | H25 | 179.7° | 179.8° |
| C10 | N6 | C11 | H20 | 121.8° | 180.0° |
| C10 | N6 | C11 | C12 | 95.7° | 180.0° |
| N6 | C10 | N5 | C7 | 178.2° | 179.9° |
| C10 | N6 | C11 | H2 | 144.1° | 60.0° |
| C10 | N6 | C11 | H3 | 24.4° | 60.0° |
| C11 | N6 | C10 | N5 | 16.6° | 0.1° |
| N6 | C11 | C12 | H2 | 120.1° | 120.0° |
| N6 | C11 | C12 | H3 | 120.1° | 120.0° |
| N6 | C11 | C12 | C13 | 126.6° | 90.0° |
| N6 | C11 | H2 | H3 | 119.6° | 120.0° |
| C15 | C18 | N7 | C19 | 178.3° | 180.0° |
| C18 | C15 | C14 | C13 | 176.3° | 180.0° |
| C18 | C15 | C14 | H1 | 3.7° | 0.3° |
| C18 | C15 | C16 | H21 | 3.1° | 0.3° |
| C15 | C18 | C22 | H26 | 2.3° | 0.3° |
| N7 | C18 | C15 | C14 | 21.0° | 0.0° |
| C18 | N7 | C19 | H23 | 178.2° | 180.0° |
| N7 | C18 | C22 | H26 | 176.8° | 180.0° |
| C10 | N5 | C7 | N3 | 1.0° | 0.2° |
| C10 | N5 | C7 | S1 | 177.7° | 179.9° |
| N5 | C10 | N6 | H20 | 105.2° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | H8 | 179.9° | 179.7° |
| C14 | C15 | C16 | H21 | 178.5° | 179.7° |
| N3 | C7 | N5 | S1 | 178.8° | 179.9° |
| N3 | C7 | S1 | C8 | 169.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.5° | 180.0° |
| C12 | C11 | H2 | H3 | 119.7° | 120.0° |
| C11 | C12 | C13 | H8 | 1.5° | 0.0° |
| C12 | C11 | N6 | H20 | 26.1° | 0.0° |
| C11 | C12 | C17 | H22 | 0.8° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 179.9° | 180.0° |
| C13 | C12 | C11 | H2 | 113.3° | 150.0° |
| C13 | C12 | C11 | H3 | 6.5° | 30.0° |
| C13 | C12 | C17 | H22 | 179.8° | 179.8° |
| N7 | C19 | C20 | H24 | 180.0° | 180.0° |
| N5 | C7 | S1 | C8 | 12.1° | 0.1° |
| C7 | S1 | C8 | C9 | 81.0° | 180.0° |
| C7 | S1 | C8 | H4 | 158.7° | 60.0° |
| C7 | S1 | C8 | H5 | 39.3° | 60.0° |
| S1 | C8 | C9 | H4 | 120.3° | 120.0° |
| S1 | C8 | C9 | H5 | 120.3° | 120.0° |
| S1 | C8 | C9 | N4 | 80.3° | 180.0° |
| S1 | C8 | H4 | H5 | 119.1° | 120.1° |
| S1 | C8 | C9 | H6 | 159.1° | 60.0° |
| S1 | C8 | C9 | H7 | 40.2° | 60.0° |
| C8 | C9 | N4 | H6 | 120.6° | 120.0° |
| C8 | C9 | N4 | H7 | 120.6° | 120.0° |
| C9 | C8 | H4 | H5 | 119.1° | 119.9° |
| C8 | C9 | H6 | H7 | 118.2° | 119.9° |
| C8 | C9 | N4 | H17 | 180.0° | 56.0° |
| C8 | C9 | N4 | H18 | 60.0° | 180.0° |
| N4 | C9 | C8 | H4 | 40.0° | 60.0° |
| N4 | C9 | C8 | H5 | 159.4° | 60.0° |
| N4 | C9 | H6 | H7 | 118.2° | 120.1° |
| C9 | N4 | H17 | H18 | 120.0° | 124.0° |
| H1 | C14 | C13 | H8 | 0.1° | 0.0° |
| H2 | C11 | N6 | H20 | 94.0° | 120.0° |
| H3 | C11 | N6 | H20 | 146.2° | 120.0° |
| H4 | C8 | C9 | H6 | 80.6° | 60.0° |
| H4 | C8 | C9 | H7 | 160.5° | 180.0° |
| H5 | C8 | C9 | H6 | 38.8° | 180.0° |
| H5 | C8 | C9 | H7 | 80.1° | 60.1° |
| H6 | C9 | N4 | H17 | 59.4° | 63.9° |
| H6 | C9 | N4 | H18 | 179.4° | 60.1° |
| H7 | C9 | N4 | H17 | 59.4° | 176.1° |
| H7 | C9 | N4 | H18 | 60.6° | 60.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
| H10 | C3 | C2 | H16 | 62.3° | 180.0° |
| H11 | C3 | C2 | H16 | 57.7° | 60.0° |
| H12 | C3 | C2 | H16 | 177.8° | 60.0° |
| H13 | C1 | H14 | H15 | 119.9° | 119.9° |
| H13 | C1 | C2 | H16 | 63.1° | 59.9° |
| H14 | C1 | C2 | H16 | 176.9° | 180.0° |
| H15 | C1 | C2 | H16 | 56.8° | 60.0° |
| H21 | C16 | C17 | H22 | 1.2° | 0.4° |
| H23 | C19 | C20 | H24 | 0.0° | 0.0° |
| H24 | C20 | C21 | H25 | 0.3° | 0.2° |
| H25 | C21 | C22 | H26 | 1.2° | 0.5° |
