1NG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.32Å | |
| C2 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | F4 | sing | 1.40Å | 1.32Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N6 | doub | 1.31Å | 1.36Å | Aromatic |
| C5 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.44Å | |
| C19 | O20 | doub | 1.21Å | 1.42Å | |
| C19 | N21 | sing | 1.35Å | 1.45Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| N21 | C25 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C23 | C24 | sing | 1.55Å | 1.51Å | |
| C24 | C25 | sing | 1.55Å | 1.53Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F3 | 103.8° | 109.5° |
| F1 | C2 | F4 | 108.0° | 109.5° |
| F1 | C2 | C5 | 113.0° | 109.4° |
| F3 | C2 | F4 | 113.7° | 109.5° |
| F3 | C2 | C5 | 108.9° | 109.5° |
| F4 | C2 | C5 | 109.5° | 109.5° |
| C2 | C5 | N6 | 116.3° | 126.0° |
| C2 | C5 | C13 | 133.2° | 125.9° |
| N6 | C5 | C13 | 110.6° | 108.1° |
| C5 | N6 | N7 | 103.5° | 108.3° |
| C5 | C13 | C8 | 107.2° | 108.0° |
| C5 | C13 | C12 | 128.7° | 127.9° |
| N6 | N7 | C8 | 113.1° | 107.8° |
| N6 | N7 | C14 | 121.2° | 126.1° |
| C8 | N7 | C14 | 125.7° | 126.1° |
| N7 | C8 | C9 | 130.4° | 128.0° |
| N7 | C8 | C13 | 105.7° | 107.8° |
| N7 | C14 | C15 | 124.4° | 120.1° |
| N7 | C14 | C27 | 122.1° | 120.1° |
| C9 | C8 | C13 | 123.9° | 124.2° |
| C8 | C9 | C10 | 106.0° | 108.3° |
| C8 | C9 | H9 | 110.6° | 109.7° |
| C8 | C9 | H9A | 111.4° | 109.7° |
| C8 | C13 | C12 | 124.2° | 124.1° |
| C9 | C10 | C11 | 108.6° | 109.5° |
| C10 | C9 | H9 | 110.7° | 109.6° |
| C10 | C9 | H9A | 111.4° | 109.7° |
| C9 | C10 | H10 | 109.8° | 109.5° |
| C9 | C10 | H10A | 109.9° | 109.5° |
| C10 | C11 | C12 | 111.3° | 109.5° |
| C11 | C10 | H10 | 109.7° | 109.4° |
| C11 | C10 | H10A | 109.9° | 109.4° |
| C10 | C11 | H11 | 108.9° | 109.5° |
| C10 | C11 | H11A | 108.5° | 109.5° |
| C11 | C12 | C13 | 108.2° | 108.5° |
| C12 | C11 | H11 | 108.9° | 109.4° |
| C12 | C11 | H11A | 108.4° | 109.5° |
| C11 | C12 | H12 | 109.9° | 109.7° |
| C11 | C12 | H12A | 110.2° | 109.7° |
| C13 | C12 | H12 | 109.9° | 109.8° |
| C13 | C12 | H12A | 110.2° | 109.5° |
| C15 | C14 | C27 | 113.4° | 119.9° |
| C14 | C15 | C16 | 124.0° | 119.9° |
| C14 | C15 | H15 | 118.0° | 120.1° |
| C14 | C27 | C26 | 124.3° | 120.0° |
| C14 | C27 | H27 | 117.8° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C16 | C15 | H15 | 118.0° | 120.0° |
| C15 | C16 | H16 | 119.7° | 119.9° |
| C16 | C17 | C18 | 121.8° | 119.9° |
| C16 | C17 | C26 | 117.3° | 120.1° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | C26 | 120.9° | 119.9° |
| C17 | C18 | C19 | 117.6° | 109.5° |
| C17 | C18 | H18 | 106.8° | 109.5° |
| C17 | C18 | H18A | 104.9° | 109.5° |
| C17 | C26 | C27 | 120.6° | 120.1° |
| C17 | C26 | H26 | 119.7° | 120.0° |
| C18 | C19 | O20 | 115.2° | 120.0° |
| C18 | C19 | N21 | 107.0° | 120.0° |
| C19 | C18 | H18 | 106.8° | 109.4° |
| C19 | C18 | H18A | 104.9° | 109.5° |
| O20 | C19 | N21 | 111.1° | 120.0° |
| C19 | N21 | C22 | 123.0° | 125.7° |
| C19 | N21 | C25 | 123.7° | 125.7° |
| C22 | N21 | C25 | 109.9° | 108.7° |
| N21 | C22 | C23 | 106.7° | 107.3° |
| N21 | C22 | H22 | 110.4° | 109.9° |
| N21 | C22 | H22A | 111.1° | 109.9° |
| N21 | C25 | C24 | 105.1° | 104.7° |
| N21 | C25 | H25 | 110.9° | 110.4° |
| N21 | C25 | H25A | 111.9° | 110.4° |
| C22 | C23 | C24 | 105.7° | 103.0° |
| C23 | C22 | H22 | 110.4° | 109.9° |
| C23 | C22 | H22A | 111.0° | 109.9° |
| C22 | C23 | H23 | 110.8° | 110.7° |
| C22 | C23 | H23A | 111.5° | 110.7° |
| C23 | C24 | C25 | 107.6° | 101.5° |
| C24 | C23 | H23 | 110.7° | 110.7° |
| C24 | C23 | H23A | 111.5° | 110.7° |
| C23 | C24 | H24 | 110.1° | 111.0° |
| C23 | C24 | H24A | 110.5° | 111.0° |
| C25 | C24 | H24 | 110.1° | 111.2° |
| C25 | C24 | H24A | 110.5° | 110.9° |
| C24 | C25 | H25 | 111.0° | 110.5° |
| C24 | C25 | H25A | 111.9° | 110.3° |
| C27 | C26 | H26 | 119.7° | 120.0° |
| C26 | C27 | H27 | 117.8° | 120.0° |
| H9 | C9 | H9A | 106.8° | 109.7° |
| H10 | C10 | H10A | 108.8° | 109.5° |
| H11 | C11 | H11A | 110.9° | 109.5° |
| H12 | C12 | H12A | 108.5° | 109.7° |
| H18 | C18 | H18A | 116.1° | 109.5° |
| H22 | C22 | H22A | 107.3° | 110.0° |
| H23 | C23 | H23A | 106.6° | 110.8° |
| H24 | C24 | H24A | 108.0° | 111.0° |
| H25 | C25 | H25A | 106.1° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F3 | F4 | 117.0° | 120.0° |
| F1 | C2 | F3 | C5 | 120.6° | 120.0° |
| F1 | C2 | F4 | C5 | 123.4° | 120.0° |
| F1 | C2 | C5 | N6 | 43.7° | 5.0° |
| F1 | C2 | C5 | C13 | 137.1° | 175.3° |
| F3 | C2 | F4 | C5 | 122.0° | 120.1° |
| F3 | C2 | C5 | N6 | 158.5° | 114.9° |
| F3 | C2 | C5 | C13 | 22.3° | 64.7° |
| F4 | C2 | C5 | N6 | 76.7° | 125.0° |
| F4 | C2 | C5 | C13 | 102.5° | 55.3° |
| C2 | C5 | N6 | C13 | 179.4° | 179.7° |
| C2 | C5 | N6 | N7 | 179.9° | 180.0° |
| C2 | C5 | C13 | C8 | 179.4° | 179.9° |
| C2 | C5 | C13 | C12 | 0.4° | 0.8° |
| C5 | N6 | N7 | C8 | 0.8° | 0.0° |
| C5 | N6 | N7 | C14 | 179.6° | 179.9° |
| N6 | C5 | C13 | C8 | 0.2° | 0.3° |
| N6 | C5 | C13 | C12 | 178.8° | 179.5° |
| C13 | C5 | N6 | N7 | 0.6° | 0.2° |
| C5 | C13 | C8 | N7 | 0.3° | 0.3° |
| C5 | C13 | C8 | C9 | 179.5° | 180.0° |
| C5 | C13 | C8 | C12 | 179.1° | 179.1° |
| C5 | C13 | C12 | C11 | 170.0° | 163.0° |
| C5 | C13 | C12 | H12 | 50.0° | 43.1° |
| C5 | C13 | C12 | H12A | 69.5° | 77.4° |
| N6 | N7 | C8 | C14 | 178.8° | 179.9° |
| N6 | N7 | C8 | C9 | 179.8° | 179.8° |
| N6 | N7 | C8 | C13 | 0.7° | 0.2° |
| N6 | N7 | C14 | C15 | 135.5° | 138.1° |
| N6 | N7 | C14 | C27 | 40.1° | 41.8° |
| N7 | C8 | C9 | C13 | 179.0° | 179.6° |
| N7 | C8 | C9 | C10 | 156.3° | 163.4° |
| N7 | C8 | C13 | C12 | 179.3° | 179.5° |
| C8 | N7 | C14 | C15 | 43.2° | 41.8° |
| C8 | N7 | C14 | C27 | 141.3° | 138.4° |
| N7 | C8 | C9 | H9 | 83.7° | 76.9° |
| N7 | C8 | C9 | H9A | 35.0° | 43.7° |
| C14 | N7 | C8 | C9 | 1.4° | 0.3° |
| C14 | N7 | C8 | C13 | 179.4° | 179.9° |
| N7 | C14 | C15 | C27 | 175.9° | 179.8° |
| N7 | C14 | C15 | C16 | 176.2° | 180.0° |
| N7 | C14 | C27 | C26 | 176.0° | 179.7° |
| N7 | C14 | C15 | H15 | 3.8° | 0.0° |
| N7 | C14 | C27 | H27 | 4.0° | 0.1° |
| C8 | C9 | C10 | H9 | 120.0° | 119.7° |
| C8 | C9 | C10 | H9A | 121.3° | 119.8° |
| C8 | C9 | C10 | C11 | 56.4° | 49.9° |
| C9 | C8 | C13 | C12 | 1.4° | 0.9° |
| C8 | C9 | H9 | H9A | 121.4° | 120.6° |
| C8 | C9 | C10 | H10 | 176.4° | 169.9° |
| C8 | C9 | C10 | H10A | 63.9° | 70.1° |
| C13 | C8 | C9 | C10 | 22.7° | 16.2° |
| C8 | C13 | C12 | C11 | 8.8° | 16.0° |
| C13 | C8 | C9 | H9 | 97.3° | 103.5° |
| C13 | C8 | C9 | H9A | 144.1° | 135.9° |
| C8 | C13 | C12 | H12 | 128.8° | 135.9° |
| C8 | C13 | C12 | H12A | 111.7° | 103.6° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 72.3° | 70.3° |
| C10 | C9 | H9 | H9A | 121.4° | 120.5° |
| C9 | C10 | H10 | H10A | 120.4° | 120.0° |
| C9 | C10 | C11 | H11 | 47.8° | 49.7° |
| C9 | C10 | C11 | H11A | 168.5° | 169.7° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 119.2° | 120.1° |
| C10 | C11 | C12 | C13 | 43.8° | 49.7° |
| C11 | C10 | C9 | H9 | 63.6° | 69.8° |
| C11 | C10 | C9 | H9A | 177.8° | 169.7° |
| C11 | C10 | H10 | H10A | 120.3° | 119.9° |
| C10 | C11 | H11 | H11A | 119.3° | 120.1° |
| C10 | C11 | C12 | H12 | 163.8° | 169.7° |
| C10 | C11 | C12 | H12A | 76.7° | 69.8° |
| C11 | C12 | C13 | H12 | 120.0° | 119.9° |
| C11 | C12 | C13 | H12A | 120.5° | 119.6° |
| C12 | C11 | C10 | H10 | 167.7° | 169.7° |
| C12 | C11 | C10 | H10A | 48.1° | 49.7° |
| C12 | C11 | H11 | H11A | 119.2° | 119.9° |
| C11 | C12 | H12 | H12A | 120.5° | 120.5° |
| C13 | C12 | C11 | H11 | 76.2° | 70.3° |
| C13 | C12 | C11 | H11A | 163.1° | 169.8° |
| C13 | C12 | H12 | H12A | 120.6° | 120.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C15 | C14 | C27 | C26 | 0.1° | 0.5° |
| C14 | C15 | C16 | H16 | 178.8° | 179.9° |
| C15 | C14 | C27 | H27 | 179.9° | 179.7° |
| C27 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C27 | C26 | C17 | 0.5° | 0.5° |
| C14 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C14 | C15 | H15 | 179.7° | 179.8° |
| C14 | C27 | C26 | H26 | 179.5° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | C26 | 1.6° | 0.0° |
| C16 | C17 | C18 | C26 | 178.2° | 180.0° |
| C16 | C17 | C18 | C19 | 101.6° | 90.0° |
| C16 | C17 | C26 | C27 | 1.3° | 0.3° |
| C17 | C16 | C15 | H15 | 178.8° | 179.9° |
| C16 | C17 | C18 | H18 | 138.4° | 150.0° |
| C16 | C17 | C18 | H18A | 14.5° | 30.0° |
| C16 | C17 | C26 | H26 | 178.6° | 180.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 116.2° | 120.0° |
| C17 | C18 | C19 | O20 | 18.0° | 0.0° |
| C17 | C18 | C19 | N21 | 106.0° | 180.0° |
| C18 | C17 | C26 | C27 | 179.6° | 179.7° |
| C18 | C17 | C16 | H16 | 0.1° | 0.0° |
| C17 | C18 | H18 | H18A | 116.6° | 120.0° |
| C18 | C17 | C26 | H26 | 0.4° | 0.0° |
| C26 | C17 | C18 | C19 | 80.2° | 90.0° |
| C17 | C26 | C27 | H26 | 180.0° | 179.7° |
| C26 | C17 | C16 | H16 | 178.4° | 180.0° |
| C26 | C17 | C18 | H18 | 39.8° | 30.0° |
| C26 | C17 | C18 | H18A | 163.7° | 150.0° |
| C17 | C26 | C27 | H27 | 179.5° | 179.7° |
| C18 | C19 | O20 | N21 | 121.8° | 180.0° |
| C18 | C19 | N21 | C22 | 27.9° | 180.0° |
| C18 | C19 | N21 | C25 | 174.8° | 0.4° |
| C19 | C18 | H18 | H18A | 116.6° | 120.0° |
| O20 | C19 | N21 | C22 | 154.3° | 0.0° |
| O20 | C19 | N21 | C25 | 48.3° | 179.7° |
| O20 | C19 | C18 | H18 | 138.0° | 120.0° |
| O20 | C19 | C18 | H18A | 98.2° | 120.0° |
| C19 | N21 | C22 | C25 | 160.0° | 179.7° |
| C19 | N21 | C22 | C23 | 137.9° | 179.0° |
| C19 | N21 | C25 | C24 | 137.5° | 155.8° |
| N21 | C19 | C18 | H18 | 14.0° | 60.0° |
| N21 | C19 | C18 | H18A | 137.8° | 60.0° |
| C19 | N21 | C22 | H22 | 102.1° | 59.6° |
| C19 | N21 | C22 | H22A | 16.8° | 61.6° |
| C19 | N21 | C25 | H25 | 17.5° | 85.2° |
| C19 | N21 | C25 | H25A | 100.9° | 37.1° |
| N21 | C22 | C23 | H22 | 120.0° | 119.4° |
| N21 | C22 | C23 | H22A | 121.1° | 119.4° |
| N21 | C22 | C23 | C24 | 12.4° | 22.2° |
| C22 | N21 | C25 | C24 | 22.4° | 24.5° |
| N21 | C22 | H22 | H22A | 121.2° | 121.1° |
| N21 | C22 | C23 | H23 | 132.4° | 140.5° |
| N21 | C22 | C23 | H23A | 109.0° | 96.2° |
| C22 | N21 | C25 | H25 | 142.4° | 94.5° |
| C22 | N21 | C25 | H25A | 99.2° | 143.2° |
| C25 | N21 | C22 | C23 | 22.1° | 1.3° |
| N21 | C25 | C24 | C23 | 13.9° | 37.3° |
| N21 | C25 | C24 | H25 | 120.0° | 118.9° |
| N21 | C25 | C24 | H25A | 121.7° | 118.8° |
| C25 | N21 | C22 | H22 | 97.8° | 120.7° |
| C25 | N21 | C22 | H22A | 143.2° | 118.1° |
| N21 | C25 | C24 | H24 | 133.9° | 80.8° |
| N21 | C25 | C24 | H24A | 106.9° | 155.3° |
| N21 | C25 | H25 | H25A | 121.8° | 122.3° |
| C22 | C23 | C24 | H23 | 120.0° | 118.4° |
| C22 | C23 | C24 | H23A | 121.4° | 118.4° |
| C22 | C23 | C24 | C25 | 1.0° | 35.7° |
| C23 | C22 | H22 | H22A | 121.1° | 121.2° |
| C22 | C23 | H23 | H23A | 121.6° | 123.2° |
| C22 | C23 | C24 | H24 | 121.0° | 82.5° |
| C22 | C23 | C24 | H24A | 119.7° | 153.5° |
| C23 | C24 | C25 | H24 | 120.0° | 118.1° |
| C23 | C24 | C25 | H24A | 120.7° | 118.0° |
| C24 | C23 | C22 | H22 | 107.6° | 97.2° |
| C24 | C23 | C22 | H22A | 133.5° | 141.6° |
| C24 | C23 | H23 | H23A | 121.5° | 123.2° |
| C23 | C24 | H24 | H24A | 120.8° | 123.9° |
| C23 | C24 | C25 | H25 | 133.9° | 81.6° |
| C23 | C24 | C25 | H25A | 107.8° | 156.1° |
| C25 | C24 | C23 | H23 | 119.0° | 154.0° |
| C25 | C24 | C23 | H23A | 122.4° | 82.7° |
| C25 | C24 | H24 | H24A | 120.7° | 123.9° |
| C24 | C25 | H25 | H25A | 121.8° | 122.3° |
| H9 | C9 | C10 | H10 | 56.4° | 50.2° |
| H9 | C9 | C10 | H10A | 176.1° | 170.2° |
| H9A | C9 | C10 | H10 | 62.3° | 70.3° |
| H9A | C9 | C10 | H10A | 57.4° | 49.7° |
| H10 | C10 | C11 | H11 | 72.2° | 70.4° |
| H10 | C10 | C11 | H11A | 48.5° | 49.7° |
| H10A | C10 | C11 | H11 | 168.1° | 169.7° |
| H10A | C10 | C11 | H11A | 71.1° | 70.3° |
| H11 | C11 | C12 | H12 | 43.8° | 49.7° |
| H11 | C11 | C12 | H12A | 163.3° | 170.2° |
| H11A | C11 | C12 | H12 | 77.0° | 70.2° |
| H11A | C11 | C12 | H12A | 42.5° | 50.3° |
| H15 | C15 | C16 | H16 | 1.2° | 0.1° |
| H22 | C22 | C23 | H23 | 12.4° | 21.2° |
| H22 | C22 | C23 | H23A | 131.0° | 144.4° |
| H22A | C22 | C23 | H23 | 106.5° | 100.0° |
| H22A | C22 | C23 | H23A | 12.1° | 23.2° |
| H23 | C23 | C24 | H24 | 1.0° | 35.8° |
| H23 | C23 | C24 | H24A | 120.3° | 88.1° |
| H23A | C23 | C24 | H24 | 117.6° | 159.1° |
| H23A | C23 | C24 | H24A | 1.7° | 35.2° |
| H24 | C24 | C25 | H25 | 106.1° | 160.3° |
| H24 | C24 | C25 | H25A | 12.2° | 38.0° |
| H24A | C24 | C25 | H25 | 13.1° | 36.4° |
| H24A | C24 | C25 | H25A | 131.5° | 86.0° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
