3IF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.43Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C15 | doub | 1.21Å | 1.22Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.47Å | |
| C10 | N4 | sing | 1.35Å | 1.33Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | N5 | sing | 1.46Å | 1.47Å | |
| N4 | C11 | sing | 1.47Å | 1.45Å | |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.35Å | 1.32Å | |
| C15 | C11 | sing | 1.51Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.47Å | 1.44Å | |
| N5 | C14 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| C22 | C21 | trip | 1.17Å | 1.19Å | |
| C20 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.43Å | 1.43Å | |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | O2 | sing | 1.42Å | 1.43Å | |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C3 | 111.4° | 109.5° |
| C7 | C8 | N3 | 127.5° | 126.2° |
| C7 | C8 | N1 | 123.0° | 126.1° |
| C8 | C7 | H5 | 109.0° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.5° |
| C7 | C3 | C4 | 121.0° | 120.0° |
| C7 | C3 | C2 | 120.4° | 120.0° |
| C3 | C7 | H5 | 109.0° | 109.5° |
| C3 | C7 | H6 | 109.0° | 109.5° |
| C8 | N3 | N2 | 106.7° | 110.0° |
| N3 | C8 | N1 | 109.5° | 107.7° |
| N3 | N2 | C9 | 107.3° | 109.4° |
| C8 | N1 | C9 | 106.9° | 105.9° |
| C8 | N1 | H1 | 126.6° | 127.1° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | H19 | 119.6° | 120.0° |
| N2 | C9 | N1 | 109.7° | 107.0° |
| N2 | C9 | C10 | 123.7° | 126.5° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| N1 | C9 | C10 | 126.7° | 126.5° |
| C9 | N1 | H1 | 126.5° | 127.0° |
| C9 | C10 | N4 | 113.9° | 120.0° |
| C9 | C10 | O1 | 122.8° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C1 | C2 | H19 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | H4 | 120.1° | 120.1° |
| O3 | C15 | N5 | 123.1° | 120.1° |
| O3 | C15 | C11 | 122.2° | 120.2° |
| C23 | C24 | C25 | 60.6° | 60.0° |
| C24 | C23 | C25 | 58.6° | 60.0° |
| C24 | C23 | C22 | 114.2° | 117.5° |
| C23 | C24 | H9 | 119.9° | 117.5° |
| C23 | C24 | H10 | 119.9° | 117.5° |
| C24 | C23 | H20 | 117.4° | 117.5° |
| C24 | C25 | C23 | 60.8° | 60.0° |
| C25 | C24 | H9 | 119.9° | 117.5° |
| C25 | C24 | H10 | 119.9° | 117.5° |
| C24 | C25 | H21 | 119.9° | 117.5° |
| C24 | C25 | H22 | 119.9° | 117.5° |
| N4 | C10 | O1 | 123.2° | 120.0° |
| C10 | N4 | C11 | 121.0° | 120.0° |
| C10 | N4 | H23 | 119.5° | 120.0° |
| C16 | N5 | C15 | 119.6° | 120.3° |
| C16 | N5 | C14 | 118.3° | 120.3° |
| N5 | C16 | H15 | 109.5° | 109.5° |
| N5 | C16 | H16 | 109.4° | 109.4° |
| N5 | C16 | H17 | 109.4° | 109.5° |
| N4 | C11 | C15 | 107.0° | 109.3° |
| N4 | C11 | C12 | 110.3° | 109.4° |
| N4 | C11 | H12 | 109.4° | 109.3° |
| C11 | N4 | H23 | 119.5° | 120.0° |
| C1 | C6 | H4 | 120.1° | 120.0° |
| C6 | C1 | H11 | 120.0° | 120.0° |
| N5 | C15 | C11 | 114.6° | 119.7° |
| C15 | N5 | C14 | 122.1° | 119.4° |
| C15 | C11 | C12 | 113.2° | 110.0° |
| C15 | C11 | H12 | 108.4° | 109.4° |
| C25 | C23 | C22 | 116.4° | 117.5° |
| C25 | C23 | H20 | 117.5° | 117.5° |
| C23 | C25 | H21 | 119.9° | 117.5° |
| C23 | C25 | H22 | 119.9° | 117.5° |
| C23 | C22 | C21 | 173.5° | 180.0° |
| C22 | C23 | H20 | 118.8° | 115.6° |
| N5 | C14 | C20 | 118.7° | 120.5° |
| N5 | C14 | C13 | 120.3° | 119.3° |
| C11 | C12 | O2 | 108.2° | 110.6° |
| C12 | C11 | H12 | 108.5° | 109.5° |
| C11 | C12 | H13 | 109.8° | 109.3° |
| C11 | C12 | H14 | 109.8° | 109.3° |
| C22 | C21 | C19 | 179.9° | 180.0° |
| C14 | C20 | C19 | 120.2° | 119.8° |
| C20 | C14 | C13 | 120.9° | 120.1° |
| C14 | C20 | H8 | 119.9° | 120.1° |
| C20 | C19 | C21 | 116.4° | 120.1° |
| C20 | C19 | C18 | 119.9° | 119.9° |
| C19 | C20 | H8 | 119.9° | 120.1° |
| C21 | C19 | C18 | 123.7° | 120.0° |
| C14 | C13 | O2 | 116.4° | 119.7° |
| C14 | C13 | C17 | 119.1° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C12 | O2 | C13 | 116.2° | 117.2° |
| O2 | C12 | H13 | 109.8° | 109.0° |
| O2 | C12 | H14 | 109.8° | 109.4° |
| O2 | C13 | C17 | 124.5° | 120.3° |
| C13 | C17 | C18 | 119.9° | 120.1° |
| C13 | C17 | H7 | 120.0° | 120.0° |
| C18 | C17 | H7 | 120.0° | 119.9° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H9 | C24 | H10 | 109.5° | 115.6° |
| H13 | C12 | H14 | 109.5° | 109.2° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C3 | H5 | 120.3° | 120.0° |
| C8 | C7 | C3 | H6 | 120.3° | 120.1° |
| C7 | C8 | N3 | N1 | 178.0° | 180.0° |
| C7 | C8 | N3 | N2 | 178.7° | 179.7° |
| C8 | C7 | C3 | C4 | 109.3° | 90.0° |
| C8 | C7 | C3 | C2 | 70.3° | 89.5° |
| C7 | C8 | N1 | C9 | 178.8° | 180.0° |
| C7 | C8 | N1 | H1 | 1.1° | 0.3° |
| C8 | C7 | H5 | H6 | 119.1° | 120.0° |
| C3 | C7 | C8 | N3 | 121.6° | 55.0° |
| C3 | C7 | C8 | N1 | 56.1° | 125.0° |
| C7 | C3 | C4 | C2 | 179.6° | 179.4° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C2 | C1 | 179.9° | 180.0° |
| C7 | C3 | C4 | H2 | 0.1° | 0.3° |
| C3 | C7 | H5 | H6 | 119.1° | 120.0° |
| C7 | C3 | C2 | H19 | 0.1° | 0.3° |
| C8 | N3 | N2 | C9 | 0.4° | 0.5° |
| N3 | C8 | N1 | C9 | 0.7° | 0.0° |
| N3 | C8 | N1 | H1 | 179.2° | 179.7° |
| N3 | C8 | C7 | H5 | 118.1° | 65.0° |
| N3 | C8 | C7 | H6 | 1.3° | 175.0° |
| N2 | N3 | C8 | N1 | 0.7° | 0.3° |
| N3 | N2 | C9 | N1 | 0.0° | 0.5° |
| N3 | N2 | C9 | C10 | 179.9° | 179.6° |
| C8 | N1 | C9 | N2 | 0.4° | 0.3° |
| C8 | N1 | C9 | H1 | 180.0° | 179.7° |
| C8 | N1 | C9 | C10 | 179.6° | 179.8° |
| N1 | C8 | C7 | H5 | 64.1° | 115.0° |
| N1 | C8 | C7 | H6 | 176.5° | 5.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H3 | 179.6° | 179.7° |
| C4 | C3 | C7 | H5 | 11.0° | 30.0° |
| C4 | C3 | C7 | H6 | 130.4° | 150.0° |
| C4 | C3 | C2 | H19 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | H19 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C2 | C3 | C4 | H2 | 179.5° | 179.7° |
| C2 | C3 | C7 | H5 | 169.4° | 150.5° |
| C2 | C3 | C7 | H6 | 50.0° | 30.6° |
| C3 | C2 | C1 | H11 | 180.0° | 179.8° |
| N2 | C9 | N1 | C10 | 179.9° | 179.9° |
| N2 | C9 | C10 | N4 | 7.0° | 0.1° |
| N2 | C9 | C10 | O1 | 172.7° | 180.0° |
| N2 | C9 | N1 | H1 | 179.5° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| N1 | C9 | C10 | N4 | 172.9° | 180.0° |
| N1 | C9 | C10 | O1 | 7.4° | 0.1° |
| C9 | C10 | N4 | O1 | 179.7° | 179.9° |
| C9 | C10 | N4 | C11 | 174.9° | 180.0° |
| C10 | C9 | N1 | H1 | 0.4° | 0.1° |
| C9 | C10 | N4 | H23 | 5.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 179.7° | 180.0° |
| C5 | C6 | C1 | H11 | 179.8° | 180.0° |
| O3 | C15 | N5 | C16 | 1.8° | 3.5° |
| O3 | C15 | C11 | N4 | 15.4° | 14.6° |
| O3 | C15 | N5 | C11 | 178.1° | 179.9° |
| O3 | C15 | N5 | C14 | 179.4° | 176.4° |
| O3 | C15 | C11 | C12 | 106.2° | 105.4° |
| O3 | C15 | C11 | H12 | 133.4° | 134.2° |
| C23 | C24 | C25 | H9 | 109.6° | 107.5° |
| C23 | C24 | C25 | H10 | 109.6° | 107.5° |
| C24 | C23 | C25 | C22 | 103.5° | 107.5° |
| C24 | C23 | C25 | H20 | 106.9° | 107.4° |
| C24 | C23 | C22 | H20 | 145.3° | 145.7° |
| C24 | C23 | C22 | C21 | 11.8° | 123.8° |
| C23 | C24 | H9 | H10 | 144.4° | 145.7° |
| C23 | C24 | C25 | H21 | 109.7° | 107.5° |
| C23 | C24 | C25 | H22 | 109.7° | 107.5° |
| C25 | C24 | H9 | H10 | 144.4° | 145.7° |
| C24 | C25 | H21 | H22 | 144.3° | 145.7° |
| C10 | N4 | C11 | H23 | 180.0° | 180.0° |
| C10 | N4 | C11 | C15 | 143.4° | 85.0° |
| C10 | N4 | C11 | C12 | 93.2° | 154.5° |
| C10 | N4 | C11 | H12 | 26.1° | 34.7° |
| O1 | C10 | N4 | C11 | 4.8° | 0.0° |
| O1 | C10 | N4 | H23 | 175.2° | 180.0° |
| C16 | N5 | C15 | C14 | 178.7° | 179.9° |
| C16 | N5 | C15 | C11 | 176.3° | 176.5° |
| C16 | N5 | C14 | C20 | 50.7° | 48.5° |
| C16 | N5 | C14 | C13 | 132.7° | 131.2° |
| N5 | C16 | H15 | H16 | 120.0° | 119.9° |
| N5 | C16 | H15 | H17 | 120.0° | 120.1° |
| N5 | C16 | H16 | H17 | 120.0° | 120.1° |
| N4 | C11 | C15 | N5 | 162.7° | 165.4° |
| N4 | C11 | C15 | C12 | 121.6° | 120.1° |
| N4 | C11 | C15 | H12 | 117.9° | 119.6° |
| N4 | C11 | C12 | H12 | 119.9° | 119.7° |
| N4 | C11 | C12 | O2 | 165.8° | 164.3° |
| N4 | C11 | C12 | H13 | 74.4° | 75.7° |
| N4 | C11 | C12 | H14 | 46.0° | 43.8° |
| C1 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | H19 | 180.0° | 180.0° |
| N5 | C15 | C11 | C12 | 75.7° | 74.5° |
| C15 | N5 | C14 | C20 | 128.0° | 131.6° |
| C15 | N5 | C14 | C13 | 48.5° | 48.7° |
| N5 | C15 | C11 | H12 | 44.8° | 45.8° |
| C15 | N5 | C16 | H15 | 180.0° | 0.0° |
| C15 | N5 | C16 | H16 | 60.0° | 120.0° |
| C15 | N5 | C16 | H17 | 60.0° | 120.0° |
| C11 | C15 | N5 | C14 | 2.4° | 3.6° |
| C15 | C11 | C12 | H12 | 120.4° | 120.2° |
| C15 | C11 | C12 | O2 | 46.1° | 44.2° |
| C15 | C11 | C12 | H13 | 165.9° | 164.3° |
| C15 | C11 | C12 | H14 | 73.7° | 76.3° |
| C15 | C11 | N4 | H23 | 36.6° | 95.0° |
| C25 | C23 | C22 | H20 | 149.2° | 145.7° |
| C25 | C23 | C22 | C21 | 77.3° | 167.6° |
| C23 | C25 | H21 | H22 | 144.3° | 145.6° |
| C23 | C22 | C21 | C19 | 20.2° | 38.2° |
| C22 | C23 | C24 | H9 | 143.2° | 145.0° |
| C22 | C23 | C24 | H10 | 2.4° | 0.0° |
| C22 | C23 | C25 | H21 | 146.8° | 145.0° |
| C22 | C23 | C25 | H22 | 6.2° | 0.0° |
| N5 | C14 | C20 | C13 | 176.5° | 179.7° |
| N5 | C14 | C20 | C19 | 179.0° | 179.6° |
| N5 | C14 | C13 | O2 | 1.4° | 0.6° |
| N5 | C14 | C13 | C17 | 178.4° | 179.6° |
| N5 | C14 | C20 | H8 | 1.0° | 0.5° |
| C14 | N5 | C16 | H15 | 1.2° | 180.0° |
| C14 | N5 | C16 | H16 | 121.2° | 60.1° |
| C14 | N5 | C16 | H17 | 118.8° | 59.9° |
| C11 | C12 | O2 | H13 | 119.8° | 120.2° |
| C11 | C12 | O2 | H14 | 119.8° | 120.5° |
| C11 | C12 | O2 | C13 | 47.5° | 43.4° |
| C11 | C12 | H13 | H14 | 120.6° | 119.5° |
| C12 | C11 | N4 | H23 | 86.8° | 25.4° |
| C22 | C21 | C19 | C20 | 97.4° | 94.5° |
| C22 | C21 | C19 | C18 | 82.3° | 85.4° |
| C21 | C22 | C23 | H20 | 133.5° | 21.9° |
| C14 | C20 | C19 | H8 | 180.0° | 180.0° |
| C14 | C20 | C19 | C21 | 178.8° | 180.0° |
| C14 | C20 | C19 | C18 | 1.5° | 0.1° |
| C20 | C14 | C13 | O2 | 177.9° | 179.6° |
| C20 | C14 | C13 | C17 | 2.0° | 0.1° |
| C20 | C19 | C21 | C18 | 179.7° | 179.9° |
| C19 | C20 | C14 | C13 | 2.4° | 0.2° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H18 | 179.8° | 179.9° |
| C21 | C19 | C18 | C17 | 179.9° | 180.0° |
| C21 | C19 | C20 | H8 | 1.2° | 0.1° |
| C21 | C19 | C18 | H18 | 0.1° | 0.0° |
| C14 | C13 | O2 | C12 | 78.2° | 75.0° |
| C14 | C13 | O2 | C17 | 179.9° | 179.8° |
| C14 | C13 | C17 | C18 | 0.6° | 0.0° |
| C14 | C13 | C17 | H7 | 179.4° | 180.0° |
| C13 | C14 | C20 | H8 | 177.6° | 179.8° |
| C19 | C18 | C17 | C13 | 0.3° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H7 | 179.8° | 179.9° |
| C18 | C19 | C20 | H8 | 178.5° | 179.8° |
| C12 | O2 | C13 | C17 | 101.7° | 104.8° |
| O2 | C12 | C11 | H12 | 74.3° | 76.0° |
| O2 | C12 | H13 | H14 | 120.6° | 119.5° |
| O2 | C13 | C17 | C18 | 179.3° | 179.7° |
| O2 | C13 | C17 | H7 | 0.8° | 0.2° |
| C13 | O2 | C12 | H13 | 72.3° | 76.8° |
| C13 | O2 | C12 | H14 | 167.3° | 163.9° |
| C13 | C17 | C18 | H7 | 180.0° | 179.9° |
| C13 | C17 | C18 | H18 | 179.8° | 180.0° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H4 | C6 | C1 | H11 | 0.1° | 0.1° |
| H7 | C17 | C18 | H18 | 0.2° | 0.1° |
| H9 | C24 | C23 | H20 | 2.6° | 0.0° |
| H9 | C24 | C25 | H21 | 0.1° | 0.0° |
| H9 | C24 | C25 | H22 | 140.7° | 145.0° |
| H10 | C24 | C23 | H20 | 143.4° | 145.0° |
| H10 | C24 | C25 | H21 | 140.7° | 145.1° |
| H10 | C24 | C25 | H22 | 0.1° | 0.0° |
| H11 | C1 | C2 | H19 | 0.0° | 0.0° |
| H12 | C11 | C12 | H13 | 45.5° | 44.0° |
| H12 | C11 | C12 | H14 | 165.9° | 163.5° |
| H12 | C11 | N4 | H23 | 153.9° | 145.3° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H20 | C23 | C25 | H21 | 2.8° | 0.1° |
| H20 | C23 | C25 | H22 | 143.4° | 145.0° |
