J9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.48Å | 1.52Å | |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | C18 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C18 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.44Å | Aromatic |
| C2 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.42Å | Aromatic |
| C19 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| N4 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.47Å | 1.51Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| N3 | C15 | sing | 1.47Å | 1.52Å | |
| N3 | C11 | sing | 1.47Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | O1 | sing | 1.43Å | 1.41Å | |
| C12 | O1 | sing | 1.43Å | 1.43Å | |
| F | C14 | sing | 1.40Å | 1.34Å | |
| F1 | C14 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | O | 120.1° | 120.0° |
| N1 | C6 | C5 | 118.2° | 120.1° |
| C6 | N1 | H1 | 120.0° | 120.0° |
| C6 | N1 | H2 | 120.0° | 119.9° |
| O | C6 | C5 | 121.7° | 120.0° |
| C6 | C5 | N2 | 118.4° | 119.2° |
| C6 | C5 | C4 | 117.4° | 119.2° |
| N2 | C5 | C4 | 124.2° | 121.6° |
| C5 | N2 | C7 | 116.4° | 121.8° |
| C5 | C4 | C3 | 119.7° | 119.6° |
| C5 | C4 | H4 | 120.1° | 120.2° |
| N2 | C7 | C8 | 116.8° | 120.9° |
| N2 | C7 | C18 | 123.5° | 120.1° |
| C4 | C3 | C18 | 118.7° | 117.9° |
| C4 | C3 | C2 | 117.4° | 121.1° |
| C3 | C4 | H4 | 120.1° | 120.2° |
| C8 | C7 | C18 | 119.6° | 119.1° |
| C7 | C8 | C9 | 119.6° | 119.7° |
| C7 | C8 | H5 | 120.2° | 120.1° |
| C7 | C18 | C3 | 117.4° | 119.1° |
| C7 | C18 | C17 | 118.1° | 119.6° |
| C18 | C3 | C2 | 123.7° | 121.0° |
| C3 | C18 | C17 | 124.4° | 121.3° |
| C3 | C2 | C19 | 126.4° | 126.3° |
| C3 | C2 | C1 | 127.4° | 126.3° |
| C8 | C9 | C10 | 119.6° | 119.5° |
| C8 | C9 | C16 | 121.2° | 121.1° |
| C9 | C8 | H5 | 120.2° | 120.1° |
| C18 | C17 | C16 | 121.6° | 119.7° |
| C18 | C17 | H11 | 119.2° | 120.1° |
| C19 | C2 | C1 | 106.2° | 107.5° |
| C2 | C19 | N4 | 109.7° | 108.1° |
| C2 | C19 | H21 | 125.2° | 126.0° |
| C2 | C1 | N | 105.9° | 107.6° |
| C2 | C1 | H15 | 127.1° | 126.2° |
| C19 | N4 | N | 107.0° | 108.6° |
| N4 | C19 | H21 | 125.1° | 126.0° |
| C1 | N | N4 | 111.3° | 108.2° |
| C1 | N | C | 126.7° | 125.9° |
| N | C1 | H15 | 127.0° | 126.2° |
| C10 | C9 | C16 | 119.1° | 119.5° |
| C9 | C10 | N3 | 112.9° | 109.5° |
| C9 | C10 | H6 | 108.6° | 109.5° |
| C9 | C10 | H7 | 108.6° | 109.5° |
| C9 | C16 | C17 | 119.8° | 120.8° |
| C9 | C16 | H20 | 120.1° | 119.6° |
| C16 | C17 | H11 | 119.2° | 120.2° |
| C17 | C16 | H20 | 120.1° | 119.6° |
| N4 | N | C | 121.9° | 125.9° |
| C10 | N3 | C15 | 111.4° | 111.0° |
| C10 | N3 | C11 | 107.8° | 111.1° |
| N3 | C10 | H6 | 108.6° | 109.5° |
| N3 | C10 | H7 | 108.6° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.4° | 109.5° |
| C15 | N3 | C11 | 113.3° | 110.8° |
| N3 | C15 | C13 | 108.9° | 109.3° |
| N3 | C15 | H9 | 109.6° | 109.5° |
| N3 | C15 | H10 | 109.6° | 109.5° |
| N3 | C11 | C12 | 109.3° | 109.2° |
| N3 | C11 | H16 | 109.5° | 109.6° |
| N3 | C11 | H17 | 109.5° | 109.5° |
| C15 | C13 | C14 | 111.0° | 109.5° |
| C15 | C13 | O1 | 113.1° | 109.3° |
| C15 | C13 | H8 | 108.9° | 109.5° |
| C13 | C15 | H9 | 109.6° | 109.5° |
| C13 | C15 | H10 | 109.6° | 109.5° |
| C11 | C12 | O1 | 112.2° | 109.3° |
| C12 | C11 | H16 | 109.5° | 109.5° |
| C12 | C11 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 108.8° | 109.5° |
| C11 | C12 | H19 | 108.8° | 109.5° |
| C14 | C13 | O1 | 103.7° | 109.5° |
| C13 | C14 | F | 113.9° | 109.4° |
| C13 | C14 | F1 | 111.2° | 109.4° |
| C13 | C14 | F2 | 114.8° | 109.5° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C13 | O1 | C12 | 116.7° | 113.7° |
| O1 | C13 | H8 | 111.0° | 109.5° |
| O1 | C12 | H18 | 108.8° | 109.5° |
| O1 | C12 | H19 | 108.8° | 109.5° |
| F | C14 | F1 | 106.2° | 109.5° |
| F | C14 | F2 | 103.8° | 109.5° |
| F1 | C14 | F2 | 106.1° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | O | C5 | 178.3° | 179.9° |
| N1 | C6 | C5 | N2 | 43.5° | 0.0° |
| N1 | C6 | C5 | C4 | 135.6° | 179.9° |
| C6 | N1 | H1 | H2 | 180.0° | 179.8° |
| O | C6 | C5 | N2 | 138.1° | 180.0° |
| O | C6 | C5 | C4 | 42.8° | 0.0° |
| O | C6 | N1 | H1 | 0.0° | 0.1° |
| O | C6 | N1 | H2 | 180.0° | 179.8° |
| C6 | C5 | N2 | C4 | 179.1° | 179.9° |
| C6 | C5 | N2 | C7 | 178.5° | 180.0° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | C6 | N1 | H1 | 178.4° | 180.0° |
| C5 | C6 | N1 | H2 | 1.6° | 0.2° |
| C6 | C5 | C4 | H4 | 0.3° | 0.2° |
| N2 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | N2 | C7 | C8 | 179.6° | 179.7° |
| C5 | N2 | C7 | C18 | 1.0° | 0.2° |
| N2 | C5 | C4 | H4 | 179.4° | 179.7° |
| C4 | C5 | N2 | C7 | 0.6° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C18 | 1.3° | 0.3° |
| C5 | C4 | C3 | C2 | 175.5° | 179.7° |
| N2 | C7 | C8 | C18 | 178.7° | 179.6° |
| N2 | C7 | C18 | C3 | 0.3° | 0.5° |
| N2 | C7 | C8 | C9 | 177.2° | 179.5° |
| N2 | C7 | C18 | C17 | 178.3° | 179.6° |
| N2 | C7 | C8 | H5 | 2.8° | 0.5° |
| C4 | C3 | C18 | C7 | 0.9° | 0.5° |
| C4 | C3 | C18 | C2 | 176.6° | 180.0° |
| C4 | C3 | C18 | C17 | 179.4° | 179.5° |
| C4 | C3 | C2 | C19 | 128.5° | 130.0° |
| C4 | C3 | C2 | C1 | 50.3° | 49.7° |
| C8 | C7 | C18 | C3 | 178.9° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C18 | C17 | 0.3° | 0.0° |
| C7 | C8 | C9 | C10 | 176.1° | 180.0° |
| C7 | C8 | C9 | C16 | 1.7° | 0.1° |
| C7 | C18 | C3 | C17 | 178.5° | 180.0° |
| C7 | C18 | C3 | C2 | 175.7° | 179.5° |
| C18 | C7 | C8 | C9 | 1.5° | 0.0° |
| C7 | C18 | C17 | C16 | 0.8° | 0.0° |
| C18 | C7 | C8 | H5 | 178.5° | 180.0° |
| C7 | C18 | C17 | H11 | 179.2° | 180.0° |
| C18 | C3 | C2 | C19 | 54.9° | 50.0° |
| C18 | C3 | C2 | C1 | 126.3° | 130.3° |
| C3 | C18 | C17 | C16 | 177.7° | 180.0° |
| C18 | C3 | C4 | H4 | 178.7° | 180.0° |
| C3 | C18 | C17 | H11 | 2.3° | 0.1° |
| C2 | C3 | C18 | C17 | 2.9° | 0.5° |
| C3 | C2 | C19 | C1 | 179.0° | 179.7° |
| C3 | C2 | C19 | N4 | 178.7° | 180.0° |
| C3 | C2 | C1 | N | 178.1° | 179.7° |
| C2 | C3 | C4 | H4 | 4.5° | 0.0° |
| C3 | C2 | C1 | H15 | 1.9° | 0.2° |
| C3 | C2 | C19 | H21 | 1.3° | 0.4° |
| C8 | C9 | C10 | C16 | 177.8° | 179.9° |
| C8 | C9 | C16 | C17 | 0.6° | 0.1° |
| C8 | C9 | C10 | N3 | 124.6° | 90.0° |
| C8 | C9 | C10 | H6 | 114.9° | 30.0° |
| C8 | C9 | C10 | H7 | 4.1° | 150.0° |
| C8 | C9 | C16 | H20 | 179.3° | 180.0° |
| C18 | C17 | C16 | C9 | 0.7° | 0.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | H20 | 179.4° | 180.0° |
| C2 | C19 | N4 | H21 | 180.0° | 179.6° |
| C19 | C2 | C1 | N | 0.9° | 0.0° |
| C2 | C19 | N4 | N | 0.5° | 0.4° |
| C19 | C2 | C1 | H15 | 179.1° | 180.0° |
| C1 | C2 | C19 | N4 | 0.2° | 0.3° |
| C2 | C1 | N | H15 | 180.0° | 179.9° |
| C2 | C1 | N | N4 | 1.3° | 0.3° |
| C2 | C1 | N | C | 174.8° | 180.0° |
| C1 | C2 | C19 | H21 | 179.8° | 179.9° |
| C19 | N4 | N | C1 | 1.2° | 0.5° |
| C19 | N4 | N | C | 175.2° | 179.8° |
| C1 | N | N4 | C | 176.3° | 179.7° |
| C1 | N | C | H12 | 175.7° | 90.0° |
| C1 | N | C | H13 | 64.2° | 150.0° |
| C1 | N | C | H14 | 55.8° | 30.0° |
| C10 | C9 | C16 | C17 | 177.2° | 180.0° |
| C9 | C10 | N3 | H6 | 120.5° | 120.0° |
| C9 | C10 | N3 | H7 | 120.5° | 120.0° |
| C9 | C10 | N3 | C15 | 72.8° | 170.0° |
| C9 | C10 | N3 | C11 | 162.2° | 66.3° |
| C10 | C9 | C8 | H5 | 3.9° | 0.0° |
| C9 | C10 | H6 | H7 | 118.4° | 120.0° |
| C10 | C9 | C16 | H20 | 2.9° | 0.0° |
| C9 | C16 | C17 | H20 | 180.0° | 180.0° |
| C16 | C9 | C10 | N3 | 53.2° | 89.9° |
| C16 | C9 | C8 | H5 | 178.3° | 180.0° |
| C16 | C9 | C10 | H6 | 67.3° | 150.1° |
| C16 | C9 | C10 | H7 | 173.7° | 30.1° |
| C9 | C16 | C17 | H11 | 179.3° | 179.9° |
| N4 | N | C | H12 | 0.0° | 90.3° |
| N4 | N | C | H13 | 120.0° | 29.7° |
| N4 | N | C | H14 | 120.0° | 149.7° |
| N4 | N | C1 | H15 | 178.7° | 179.8° |
| N | N4 | C19 | H21 | 179.5° | 179.9° |
| C10 | N3 | C15 | C11 | 121.8° | 123.8° |
| C10 | N3 | C15 | C13 | 160.7° | 65.2° |
| C10 | N3 | C11 | C12 | 175.7° | 65.2° |
| N3 | C10 | H6 | H7 | 118.4° | 120.0° |
| C10 | N3 | C15 | H9 | 40.8° | 54.8° |
| C10 | N3 | C15 | H10 | 79.4° | 174.9° |
| C10 | N3 | C11 | H16 | 55.8° | 174.9° |
| C10 | N3 | C11 | H17 | 64.2° | 54.7° |
| N | C | H12 | H13 | 120.0° | 119.9° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| C | N | C1 | H15 | 5.2° | 0.1° |
| N3 | C15 | C13 | H9 | 119.9° | 120.0° |
| N3 | C15 | C13 | H10 | 119.9° | 119.9° |
| C15 | N3 | C11 | C12 | 60.4° | 58.6° |
| N3 | C15 | C13 | C14 | 135.3° | 176.8° |
| N3 | C15 | C13 | O1 | 19.2° | 56.8° |
| C15 | N3 | C10 | H6 | 166.7° | 50.0° |
| C15 | N3 | C10 | H7 | 47.7° | 70.0° |
| N3 | C15 | C13 | H8 | 104.8° | 63.1° |
| N3 | C15 | H9 | H10 | 120.3° | 120.1° |
| C15 | N3 | C11 | H16 | 179.6° | 61.3° |
| C15 | N3 | C11 | H17 | 59.6° | 178.5° |
| C11 | N3 | C15 | C13 | 38.9° | 58.6° |
| N3 | C11 | C12 | H16 | 120.0° | 120.0° |
| N3 | C11 | C12 | H17 | 120.0° | 119.9° |
| N3 | C11 | C12 | O1 | 21.3° | 56.9° |
| C11 | N3 | C10 | H6 | 41.7° | 173.6° |
| C11 | N3 | C10 | H7 | 77.3° | 53.6° |
| C11 | N3 | C15 | H9 | 81.0° | 178.6° |
| C11 | N3 | C15 | H10 | 158.8° | 61.3° |
| N3 | C11 | H16 | H17 | 120.1° | 120.1° |
| N3 | C11 | C12 | H18 | 99.2° | 176.8° |
| N3 | C11 | C12 | H19 | 141.7° | 63.1° |
| C15 | C13 | C14 | O1 | 121.8° | 119.8° |
| C15 | C13 | C14 | H8 | 120.0° | 120.2° |
| C15 | C13 | O1 | H8 | 122.8° | 120.0° |
| C15 | C13 | O1 | C12 | 61.6° | 58.7° |
| C15 | C13 | C14 | F | 19.4° | 60.2° |
| C15 | C13 | C14 | F1 | 100.5° | 59.8° |
| C15 | C13 | C14 | F2 | 138.9° | 179.8° |
| C13 | C15 | H9 | H10 | 120.3° | 120.1° |
| C11 | C12 | O1 | C13 | 38.4° | 58.7° |
| C11 | C12 | O1 | H18 | 120.4° | 119.9° |
| C11 | C12 | O1 | H19 | 120.4° | 120.0° |
| C12 | C11 | H16 | H17 | 120.1° | 120.1° |
| C11 | C12 | H18 | H19 | 118.7° | 120.1° |
| C14 | C13 | O1 | H8 | 116.8° | 120.1° |
| C14 | C13 | O1 | C12 | 178.0° | 178.6° |
| C13 | C14 | F | F1 | 122.7° | 119.9° |
| C13 | C14 | F | F2 | 125.6° | 120.0° |
| C13 | C14 | F1 | F2 | 125.6° | 120.0° |
| C14 | C13 | C15 | H9 | 104.8° | 63.2° |
| C14 | C13 | C15 | H10 | 15.4° | 56.8° |
| O1 | C13 | C14 | F | 102.4° | 180.0° |
| O1 | C13 | C14 | F1 | 137.7° | 60.0° |
| O1 | C13 | C14 | F2 | 17.2° | 60.0° |
| O1 | C13 | C15 | H9 | 139.1° | 176.8° |
| O1 | C13 | C15 | H10 | 100.7° | 63.1° |
| C13 | O1 | C12 | H18 | 158.8° | 178.6° |
| C13 | O1 | C12 | H19 | 82.0° | 61.3° |
| C12 | O1 | C13 | H8 | 61.2° | 61.3° |
| O1 | C12 | C11 | H16 | 141.2° | 63.1° |
| O1 | C12 | C11 | H17 | 98.7° | 176.8° |
| O1 | C12 | H18 | H19 | 118.8° | 120.1° |
| F | C14 | F1 | F2 | 110.1° | 120.1° |
| F | C14 | C13 | H8 | 139.3° | 60.0° |
| F1 | C14 | C13 | H8 | 19.5° | 179.9° |
| F2 | C14 | C13 | H8 | 101.1° | 60.1° |
| H8 | C13 | C15 | H9 | 15.2° | 56.9° |
| H8 | C13 | C15 | H10 | 135.3° | 177.0° |
| H11 | C17 | C16 | H20 | 0.6° | 0.1° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
| H16 | C11 | C12 | H18 | 20.8° | 56.9° |
| H16 | C11 | C12 | H19 | 98.4° | 176.9° |
| H17 | C11 | C12 | H18 | 140.8° | 63.3° |
| H17 | C11 | C12 | H19 | 21.7° | 56.8° |
