5IF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O22 | sing | 1.43Å | 1.40Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| O12 | C09 | doub | 1.21Å | 1.18Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| O11 | N10 | sing | 1.42Å | 1.40Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.35Å | 1.44Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C13 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | N07 | sing | 1.46Å | 1.45Å | |
| N07 | C02 | sing | 1.35Å | 1.44Å | |
| C06 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C05 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| N07 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å | |
| O11 | H23 | sing | 0.97Å | 0.95Å | |
| O22 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C20 | 109.0° | 109.5° |
| O22 | C21 | H2 | 109.6° | 109.5° |
| O22 | C21 | H3 | 109.6° | 109.4° |
| C21 | O22 | H24 | 109.5° | 114.1° |
| C21 | C20 | C23 | 119.7° | 119.9° |
| C21 | C20 | C19 | 119.9° | 119.9° |
| C20 | C21 | H2 | 109.6° | 109.5° |
| C20 | C21 | H3 | 109.6° | 109.4° |
| C23 | C20 | C19 | 120.4° | 120.3° |
| C20 | C23 | C24 | 119.9° | 120.1° |
| C20 | C23 | H19 | 120.1° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C20 | C19 | H18 | 120.2° | 119.9° |
| C23 | C24 | C17 | 119.7° | 119.9° |
| C23 | C24 | H4 | 120.1° | 120.1° |
| C24 | C23 | H19 | 120.0° | 119.9° |
| C19 | C18 | C17 | 119.8° | 119.9° |
| C19 | C18 | H17 | 120.1° | 120.1° |
| C18 | C19 | H18 | 120.2° | 119.9° |
| C24 | C17 | C18 | 120.5° | 119.7° |
| C24 | C17 | C16 | 119.3° | 120.1° |
| C17 | C24 | H4 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C17 | C18 | H17 | 120.1° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.1° |
| C17 | C16 | C25 | 119.6° | 120.2° |
| C15 | C16 | C25 | 120.6° | 119.7° |
| C16 | C15 | C14 | 119.6° | 119.9° |
| C16 | C15 | H1 | 120.2° | 120.0° |
| C16 | C25 | C26 | 119.8° | 119.9° |
| C16 | C25 | H20 | 120.1° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C14 | C15 | H1 | 120.2° | 120.1° |
| C15 | C14 | H16 | 120.1° | 119.9° |
| O12 | C09 | N10 | 120.2° | 120.0° |
| O12 | C09 | C08 | 119.5° | 120.0° |
| C25 | C26 | C13 | 119.5° | 120.2° |
| C25 | C26 | H5 | 120.3° | 119.9° |
| C26 | C25 | H20 | 120.1° | 120.1° |
| O11 | N10 | C09 | 119.1° | 120.1° |
| O11 | N10 | H22 | 120.5° | 120.0° |
| N10 | O11 | H23 | 109.5° | 114.0° |
| C14 | C13 | C26 | 120.6° | 120.3° |
| C14 | C13 | C08 | 118.8° | 119.8° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C26 | C13 | C08 | 120.6° | 119.9° |
| C13 | C26 | H5 | 120.2° | 120.0° |
| N10 | C09 | C08 | 120.3° | 120.0° |
| C09 | N10 | H22 | 120.4° | 120.0° |
| C09 | C08 | C13 | 112.3° | 109.5° |
| C09 | C08 | N07 | 110.7° | 109.5° |
| C09 | C08 | H15 | 105.3° | 109.4° |
| C13 | C08 | N07 | 116.2° | 109.5° |
| C13 | C08 | H15 | 105.3° | 109.5° |
| C08 | N07 | C02 | 120.7° | 120.0° |
| N07 | C08 | H15 | 106.1° | 109.4° |
| C08 | N07 | H21 | 119.7° | 119.9° |
| N07 | C02 | O01 | 120.2° | 120.0° |
| N07 | C02 | C03 | 118.3° | 120.0° |
| C02 | N07 | H21 | 119.6° | 120.0° |
| C06 | C03 | C02 | 108.4° | 109.5° |
| C06 | C03 | C05 | 109.5° | 109.5° |
| C06 | C03 | C04 | 109.4° | 109.5° |
| C03 | C06 | H12 | 109.5° | 109.5° |
| C03 | C06 | H13 | 109.4° | 109.4° |
| C03 | C06 | H14 | 109.5° | 109.5° |
| O01 | C02 | C03 | 121.5° | 120.0° |
| C02 | C03 | C05 | 110.5° | 109.5° |
| C02 | C03 | C04 | 109.1° | 109.4° |
| C05 | C03 | C04 | 110.0° | 109.4° |
| C03 | C05 | H9 | 109.5° | 109.4° |
| C03 | C05 | H10 | 109.5° | 109.5° |
| C03 | C05 | H11 | 109.5° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.5° |
| C03 | C04 | H7 | 109.5° | 109.5° |
| C03 | C04 | H8 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.4° |
| H6 | C04 | H8 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H11 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.4° | 109.5° |
| H12 | C06 | H14 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C20 | H2 | 119.9° | 120.0° |
| O22 | C21 | C20 | H3 | 119.9° | 120.0° |
| O22 | C21 | C20 | C23 | 32.0° | 89.9° |
| O22 | C21 | C20 | C19 | 147.7° | 90.2° |
| O22 | C21 | H2 | H3 | 120.2° | 120.0° |
| C21 | C20 | C23 | C19 | 179.8° | 179.9° |
| C21 | C20 | C23 | C24 | 179.8° | 179.9° |
| C21 | C20 | C19 | C18 | 179.9° | 179.9° |
| C20 | C21 | H2 | H3 | 120.2° | 120.0° |
| C21 | C20 | C19 | H18 | 0.1° | 0.1° |
| C21 | C20 | C23 | H19 | 0.2° | 0.1° |
| C20 | C21 | O22 | H24 | 180.0° | 180.0° |
| C20 | C23 | C24 | H19 | 180.0° | 179.8° |
| C23 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | C23 | C24 | C17 | 0.1° | 0.1° |
| C23 | C20 | C21 | H2 | 87.9° | 150.0° |
| C23 | C20 | C21 | H3 | 152.0° | 30.1° |
| C20 | C23 | C24 | H4 | 179.9° | 179.9° |
| C23 | C20 | C19 | H18 | 179.8° | 180.0° |
| C19 | C20 | C23 | C24 | 0.1° | 0.2° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H2 | 92.3° | 29.9° |
| C19 | C20 | C21 | H3 | 27.8° | 149.8° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| C19 | C20 | C23 | H19 | 179.9° | 180.0° |
| C23 | C24 | C17 | H4 | 180.0° | 180.0° |
| C23 | C24 | C17 | C18 | 0.2° | 0.3° |
| C23 | C24 | C17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C24 | 0.2° | 0.2° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.9° | 180.0° |
| C24 | C17 | C18 | C16 | 179.8° | 179.7° |
| C24 | C17 | C16 | C15 | 152.0° | 180.0° |
| C24 | C17 | C16 | C25 | 27.9° | 0.3° |
| C24 | C17 | C18 | H17 | 179.8° | 179.8° |
| C17 | C24 | C23 | H19 | 179.9° | 179.8° |
| C18 | C17 | C16 | C15 | 27.8° | 0.3° |
| C18 | C17 | C16 | C25 | 152.3° | 179.5° |
| C18 | C17 | C24 | H4 | 179.8° | 179.7° |
| C17 | C18 | C19 | H18 | 179.8° | 179.8° |
| C17 | C16 | C15 | C25 | 179.9° | 179.7° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C25 | C26 | 179.8° | 180.0° |
| C17 | C16 | C15 | H1 | 0.1° | 0.0° |
| C16 | C17 | C24 | H4 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 0.0° | 0.0° |
| C17 | C16 | C25 | H20 | 0.2° | 0.3° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C15 | C16 | C25 | C26 | 0.0° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H16 | 179.9° | 180.0° |
| C15 | C16 | C25 | H20 | 180.0° | 180.0° |
| C25 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | C25 | C26 | H20 | 180.0° | 179.7° |
| C16 | C25 | C26 | C13 | 0.3° | 0.0° |
| C25 | C16 | C15 | H1 | 179.9° | 179.7° |
| C16 | C25 | C26 | H5 | 179.7° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C26 | 0.4° | 0.3° |
| C15 | C14 | C13 | C08 | 179.6° | 180.0° |
| O12 | C09 | N10 | O11 | 0.4° | 0.1° |
| O12 | C09 | N10 | C08 | 179.3° | 179.9° |
| O12 | C09 | C08 | C13 | 58.4° | 120.1° |
| O12 | C09 | C08 | N07 | 73.3° | 0.0° |
| O12 | C09 | C08 | H15 | 172.5° | 119.9° |
| O12 | C09 | N10 | H22 | 179.6° | 179.9° |
| C25 | C26 | C13 | C14 | 0.5° | 0.3° |
| C25 | C26 | C13 | H5 | 180.0° | 180.0° |
| C25 | C26 | C13 | C08 | 179.6° | 179.9° |
| O11 | N10 | C09 | H22 | 180.0° | 180.0° |
| O11 | N10 | C09 | C08 | 179.8° | 180.0° |
| C14 | C13 | C26 | C08 | 179.1° | 179.7° |
| C14 | C13 | C08 | C09 | 61.5° | 80.3° |
| C14 | C13 | C08 | N07 | 169.7° | 39.7° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C26 | H5 | 179.5° | 179.7° |
| C14 | C13 | C08 | H15 | 52.6° | 159.7° |
| C26 | C13 | C08 | C09 | 117.7° | 100.0° |
| C26 | C13 | C08 | N07 | 11.2° | 139.9° |
| C26 | C13 | C08 | H15 | 128.3° | 20.0° |
| C26 | C13 | C14 | H16 | 179.6° | 179.7° |
| C13 | C26 | C25 | H20 | 179.7° | 179.7° |
| N10 | C09 | C08 | C13 | 122.2° | 60.0° |
| N10 | C09 | C08 | N07 | 106.1° | 179.9° |
| N10 | C09 | C08 | H15 | 8.1° | 60.0° |
| C09 | N10 | O11 | H23 | 0.2° | 180.0° |
| C09 | C08 | C13 | N07 | 128.9° | 120.1° |
| C09 | C08 | C13 | H15 | 114.1° | 120.0° |
| C09 | C08 | N07 | H15 | 113.7° | 120.0° |
| C09 | C08 | N07 | C02 | 147.3° | 85.0° |
| C09 | C08 | N07 | H21 | 32.7° | 95.0° |
| C08 | C09 | N10 | H22 | 0.3° | 0.0° |
| C13 | C08 | N07 | H15 | 116.6° | 120.0° |
| C13 | C08 | N07 | C02 | 83.0° | 155.0° |
| C08 | C13 | C26 | H5 | 0.4° | 0.1° |
| C08 | C13 | C14 | H16 | 0.4° | 0.1° |
| C13 | C08 | N07 | H21 | 97.0° | 25.0° |
| C08 | N07 | C02 | H21 | 180.0° | 180.0° |
| C08 | N07 | C02 | O01 | 1.1° | 0.0° |
| C08 | N07 | C02 | C03 | 178.9° | 180.0° |
| N07 | C02 | C03 | C06 | 5.4° | 59.9° |
| N07 | C02 | O01 | C03 | 179.9° | 179.9° |
| N07 | C02 | C03 | C05 | 114.5° | 180.0° |
| N07 | C02 | C03 | C04 | 124.5° | 60.0° |
| C02 | N07 | C08 | H15 | 33.6° | 35.0° |
| C06 | C03 | C02 | O01 | 174.5° | 120.0° |
| C06 | C03 | C02 | C05 | 120.0° | 120.1° |
| C06 | C03 | C02 | C04 | 119.1° | 120.0° |
| C06 | C03 | C05 | C04 | 120.3° | 120.0° |
| C06 | C03 | C04 | H6 | 180.0° | 180.0° |
| C06 | C03 | C04 | H7 | 60.0° | 60.0° |
| C06 | C03 | C04 | H8 | 60.0° | 60.0° |
| C06 | C03 | C05 | H9 | 180.0° | 60.0° |
| C06 | C03 | C05 | H10 | 60.0° | 60.0° |
| C06 | C03 | C05 | H11 | 60.0° | 180.0° |
| C03 | C06 | H12 | H13 | 120.0° | 120.0° |
| C03 | C06 | H12 | H14 | 120.0° | 120.0° |
| C03 | C06 | H13 | H14 | 120.0° | 120.0° |
| O01 | C02 | C03 | C05 | 65.5° | 0.1° |
| O01 | C02 | C03 | C04 | 55.5° | 120.0° |
| O01 | C02 | N07 | H21 | 178.9° | 180.0° |
| C02 | C03 | C05 | C04 | 120.4° | 120.0° |
| C02 | C03 | C04 | H6 | 61.6° | 60.0° |
| C02 | C03 | C04 | H7 | 178.4° | 180.0° |
| C02 | C03 | C04 | H8 | 58.4° | 60.0° |
| C02 | C03 | C05 | H9 | 60.7° | 60.0° |
| C02 | C03 | C05 | H10 | 59.3° | 180.0° |
| C02 | C03 | C05 | H11 | 179.3° | 59.9° |
| C02 | C03 | C06 | H12 | 180.0° | 60.0° |
| C02 | C03 | C06 | H13 | 60.0° | 180.0° |
| C02 | C03 | C06 | H14 | 60.0° | 60.0° |
| C03 | C02 | N07 | H21 | 1.2° | 0.1° |
| C05 | C03 | C04 | H6 | 59.7° | 60.0° |
| C05 | C03 | C04 | H7 | 60.3° | 60.0° |
| C05 | C03 | C04 | H8 | 179.7° | 180.0° |
| C03 | C05 | H9 | H10 | 120.0° | 120.0° |
| C03 | C05 | H9 | H11 | 120.0° | 120.0° |
| C03 | C05 | H10 | H11 | 120.0° | 120.1° |
| C05 | C03 | C06 | H12 | 59.4° | 180.0° |
| C05 | C03 | C06 | H13 | 60.5° | 60.0° |
| C05 | C03 | C06 | H14 | 179.5° | 60.1° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H8 | 120.0° | 120.0° |
| C03 | C04 | H7 | H8 | 120.0° | 120.0° |
| C04 | C03 | C05 | H9 | 59.7° | 180.0° |
| C04 | C03 | C05 | H10 | 179.7° | 60.0° |
| C04 | C03 | C05 | H11 | 60.3° | 60.0° |
| C04 | C03 | C06 | H12 | 61.2° | 60.0° |
| C04 | C03 | C06 | H13 | 178.8° | 60.0° |
| C04 | C03 | C06 | H14 | 58.8° | 180.0° |
| H1 | C15 | C14 | H16 | 0.1° | 0.1° |
| H2 | C21 | O22 | H24 | 60.1° | 59.9° |
| H3 | C21 | O22 | H24 | 60.1° | 60.0° |
| H4 | C24 | C23 | H19 | 0.1° | 0.2° |
| H5 | C26 | C25 | H20 | 0.3° | 0.2° |
| H6 | C04 | H7 | H8 | 120.0° | 120.0° |
| H9 | C05 | H10 | H11 | 120.0° | 120.0° |
| H12 | C06 | H13 | H14 | 120.0° | 120.0° |
| H15 | C08 | N07 | H21 | 146.4° | 145.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.2° |
| H22 | N10 | O11 | H23 | 179.8° | 0.0° |
