KVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C15 | sing | 1.38Å | 1.34Å | |
| F | C17 | sing | 1.40Å | 1.33Å | |
| N6 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | F2 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | F1 | sing | 1.40Å | 1.33Å | |
| C16 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C7 | sing | 1.48Å | 1.49Å | |
| O1 | C2 | doub | 1.21Å | 1.20Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O | sing | 1.34Å | 1.36Å | |
| C2 | N | sing | 1.34Å | 1.37Å | |
| N1 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| O | C1 | sing | 1.46Å | 1.46Å | |
| C5 | N | sing | 1.39Å | 1.42Å | |
| C5 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C8 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.35Å | |
| C1 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C12 | N3 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| O3 | C10 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C15 | N6 | 116.9° | 119.1° |
| N5 | C15 | N4 | 117.3° | 119.1° |
| C15 | N5 | H19 | 109.5° | 120.0° |
| C15 | N5 | H20 | 109.4° | 120.0° |
| F | C17 | F2 | 106.1° | 109.4° |
| F | C17 | C16 | 112.1° | 109.5° |
| F | C17 | F1 | 106.4° | 109.5° |
| C15 | N6 | C16 | 116.8° | 120.9° |
| N6 | C15 | N4 | 125.8° | 121.8° |
| N6 | C16 | C17 | 113.0° | 120.5° |
| N6 | C16 | C13 | 122.0° | 119.0° |
| C15 | N4 | C14 | 115.5° | 120.9° |
| F2 | C17 | C16 | 112.3° | 109.4° |
| F2 | C17 | F1 | 107.2° | 109.5° |
| C16 | C17 | F1 | 112.3° | 109.5° |
| C17 | C16 | C13 | 125.0° | 120.5° |
| C16 | C13 | C14 | 115.8° | 118.3° |
| C16 | C13 | C7 | 125.4° | 120.8° |
| N4 | C14 | C13 | 124.1° | 119.1° |
| N4 | C14 | H8 | 118.0° | 120.5° |
| C14 | C13 | C7 | 118.8° | 120.9° |
| C13 | C14 | H8 | 118.0° | 120.4° |
| C13 | C7 | C6 | 122.4° | 120.5° |
| C13 | C7 | N1 | 115.6° | 120.5° |
| O1 | C2 | O | 122.3° | 123.1° |
| O1 | C2 | N | 128.9° | 123.1° |
| C6 | C7 | N1 | 122.0° | 119.1° |
| C7 | C6 | C5 | 116.8° | 118.4° |
| C7 | C6 | H16 | 121.6° | 120.8° |
| C7 | N1 | C8 | 116.3° | 120.8° |
| C6 | C5 | N | 123.0° | 120.5° |
| C6 | C5 | N2 | 122.7° | 119.2° |
| C5 | C6 | H16 | 121.6° | 120.8° |
| O | C2 | N | 108.9° | 113.8° |
| C2 | O | C1 | 111.5° | 109.5° |
| C2 | N | C5 | 125.0° | 125.5° |
| C2 | N | C3 | 112.8° | 108.9° |
| N1 | C8 | N2 | 126.2° | 121.8° |
| N1 | C8 | N3 | 116.8° | 119.2° |
| O | C1 | C3 | 105.0° | 104.0° |
| O | C1 | C | 108.5° | 110.5° |
| O | C1 | H1 | 109.5° | 110.6° |
| N | C5 | N2 | 114.2° | 120.4° |
| C5 | N | C3 | 122.2° | 125.6° |
| C5 | N2 | C8 | 115.8° | 120.8° |
| N | C3 | C1 | 101.8° | 103.8° |
| N | C3 | C4 | 112.8° | 110.6° |
| N | C3 | H2 | 110.0° | 110.7° |
| N2 | C8 | N3 | 116.9° | 119.0° |
| C8 | N3 | C12 | 122.1° | 110.9° |
| C8 | N3 | C9 | 122.1° | 111.0° |
| C3 | C1 | C | 116.1° | 110.6° |
| C1 | C3 | C4 | 113.5° | 110.5° |
| C3 | C1 | H1 | 108.6° | 110.5° |
| C1 | C3 | H2 | 109.2° | 110.5° |
| C | C1 | H1 | 108.9° | 110.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C3 | C4 | O2 | 111.3° | 109.4° |
| C4 | C3 | H2 | 109.4° | 110.5° |
| C3 | C4 | H14 | 109.0° | 109.5° |
| C3 | C4 | H15 | 109.0° | 109.4° |
| N3 | C12 | C11 | 109.8° | 109.2° |
| C12 | N3 | C9 | 112.0° | 110.7° |
| N3 | C12 | H6 | 109.4° | 109.5° |
| N3 | C12 | H7 | 109.4° | 109.5° |
| C12 | C11 | O3 | 111.6° | 109.3° |
| C12 | C11 | H4 | 108.9° | 109.5° |
| C12 | C11 | H5 | 108.9° | 109.5° |
| C11 | C12 | H6 | 109.4° | 109.5° |
| C11 | C12 | H7 | 109.4° | 109.5° |
| N3 | C9 | C10 | 109.8° | 109.3° |
| N3 | C9 | H17 | 109.4° | 109.5° |
| N3 | C9 | H18 | 109.4° | 109.5° |
| C4 | O2 | H3 | 109.5° | 113.9° |
| O2 | C4 | H14 | 109.0° | 109.5° |
| O2 | C4 | H15 | 109.0° | 109.5° |
| C11 | O3 | C10 | 109.8° | 113.7° |
| O3 | C11 | H4 | 108.9° | 109.5° |
| O3 | C11 | H5 | 108.9° | 109.5° |
| C9 | C10 | O3 | 111.6° | 109.2° |
| C9 | C10 | H12 | 108.9° | 109.5° |
| C9 | C10 | H13 | 109.0° | 109.6° |
| C10 | C9 | H17 | 109.4° | 109.5° |
| C10 | C9 | H18 | 109.4° | 109.5° |
| O3 | C10 | H12 | 109.0° | 109.5° |
| O3 | C10 | H13 | 108.9° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.6° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.4° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H19 | N5 | H20 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C15 | N6 | N4 | 179.5° | 179.8° |
| N5 | C15 | N6 | C16 | 179.4° | 180.0° |
| N5 | C15 | N4 | C14 | 179.0° | 180.0° |
| C15 | N5 | H19 | H20 | 120.0° | 180.0° |
| F | C17 | C16 | N6 | 13.3° | 8.0° |
| F | C17 | F2 | C16 | 122.8° | 120.0° |
| F | C17 | F2 | F1 | 113.4° | 120.0° |
| F | C17 | C16 | F1 | 119.8° | 120.1° |
| F | C17 | C16 | C13 | 165.8° | 172.1° |
| C15 | N6 | C16 | C17 | 178.7° | 180.0° |
| C15 | N6 | C16 | C13 | 0.4° | 0.1° |
| N6 | C15 | N4 | C14 | 0.5° | 0.2° |
| N6 | C15 | N5 | H19 | 0.0° | 179.8° |
| N6 | C15 | N5 | H20 | 120.0° | 0.2° |
| C16 | N6 | C15 | N4 | 0.1° | 0.2° |
| N6 | C16 | C17 | F2 | 106.1° | 111.9° |
| N6 | C16 | C17 | C13 | 179.1° | 180.0° |
| N6 | C16 | C17 | F1 | 133.1° | 128.1° |
| N6 | C16 | C13 | C14 | 0.6° | 0.3° |
| N6 | C16 | C13 | C7 | 179.2° | 180.0° |
| C15 | N4 | C14 | C13 | 0.3° | 0.0° |
| C15 | N4 | C14 | H8 | 179.7° | 180.0° |
| N4 | C15 | N5 | H19 | 179.6° | 0.0° |
| N4 | C15 | N5 | H20 | 59.6° | 180.0° |
| F2 | C17 | C16 | F1 | 120.8° | 120.0° |
| F2 | C17 | C16 | C13 | 74.8° | 68.0° |
| C17 | C16 | C13 | C14 | 178.5° | 179.7° |
| C17 | C16 | C13 | C7 | 1.7° | 0.0° |
| F1 | C17 | C16 | C13 | 46.0° | 52.0° |
| C16 | C13 | C14 | N4 | 0.2° | 0.3° |
| C16 | C13 | C14 | C7 | 179.8° | 179.7° |
| C16 | C13 | C7 | C6 | 47.6° | 124.9° |
| C16 | C13 | C7 | N1 | 134.2° | 55.1° |
| C16 | C13 | C14 | H8 | 179.8° | 179.7° |
| N4 | C14 | C13 | H8 | 180.0° | 180.0° |
| N4 | C14 | C13 | C7 | 179.6° | 180.0° |
| C14 | C13 | C7 | C6 | 132.2° | 54.8° |
| C14 | C13 | C7 | N1 | 46.0° | 125.2° |
| C13 | C7 | C6 | N1 | 178.1° | 180.0° |
| C13 | C7 | C6 | C5 | 178.8° | 180.0° |
| C13 | C7 | N1 | C8 | 177.9° | 180.0° |
| C7 | C13 | C14 | H8 | 0.4° | 0.0° |
| C13 | C7 | C6 | H16 | 1.2° | 0.0° |
| O1 | C2 | O | N | 179.8° | 180.0° |
| O1 | C2 | O | C1 | 179.3° | 179.9° |
| O1 | C2 | N | C5 | 1.6° | 0.0° |
| O1 | C2 | N | C3 | 179.4° | 179.9° |
| C7 | C6 | C5 | H16 | 180.0° | 180.0° |
| C6 | C7 | N1 | C8 | 0.3° | 0.0° |
| C7 | C6 | C5 | N | 178.4° | 180.0° |
| C7 | C6 | C5 | N2 | 0.8° | 0.2° |
| N1 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | N1 | C8 | N2 | 1.5° | 0.3° |
| C7 | N1 | C8 | N3 | 176.0° | 179.7° |
| N1 | C7 | C6 | H16 | 179.3° | 180.0° |
| C6 | C5 | N | C2 | 14.1° | 5.2° |
| C6 | C5 | N | N2 | 179.3° | 179.8° |
| C6 | C5 | N | C3 | 167.0° | 174.7° |
| C6 | C5 | N2 | C8 | 0.2° | 0.5° |
| O | C2 | N | C5 | 178.1° | 180.0° |
| O | C2 | N | C3 | 0.8° | 0.0° |
| C2 | O | C1 | C3 | 1.5° | 0.0° |
| C2 | O | C1 | C | 126.3° | 118.6° |
| C2 | O | C1 | H1 | 114.9° | 118.7° |
| N | C2 | O | C1 | 0.5° | 0.1° |
| C2 | N | C5 | C3 | 178.8° | 179.9° |
| C2 | N | C5 | N2 | 165.1° | 175.0° |
| C2 | N | C3 | C1 | 1.6° | 0.0° |
| C2 | N | C3 | C4 | 120.2° | 118.5° |
| C2 | N | C3 | H2 | 117.3° | 118.6° |
| N1 | C8 | N2 | C5 | 1.4° | 0.6° |
| N1 | C8 | N2 | N3 | 177.4° | 179.4° |
| N1 | C8 | N3 | C12 | 13.6° | 12.7° |
| N1 | C8 | N3 | C9 | 169.6° | 110.9° |
| O | C1 | C3 | N | 1.8° | 0.0° |
| O | C1 | C3 | C | 119.9° | 118.6° |
| O | C1 | C3 | H1 | 117.1° | 118.7° |
| O | C1 | C | H1 | 119.2° | 122.8° |
| O | C1 | C3 | C4 | 119.7° | 118.6° |
| O | C1 | C3 | H2 | 118.1° | 118.7° |
| O | C1 | C | H9 | 180.0° | 54.6° |
| O | C1 | C | H10 | 60.0° | 65.4° |
| O | C1 | C | H11 | 60.0° | 174.6° |
| N | C5 | N2 | C8 | 179.5° | 179.7° |
| C5 | N | C3 | C1 | 177.3° | 180.0° |
| C5 | N | C3 | C4 | 60.8° | 61.4° |
| C5 | N | C3 | H2 | 61.6° | 61.4° |
| N | C5 | C6 | H16 | 1.6° | 0.1° |
| N2 | C5 | N | C3 | 13.7° | 5.1° |
| C5 | N2 | C8 | N3 | 176.0° | 180.0° |
| N2 | C5 | C6 | H16 | 179.2° | 179.7° |
| N | C3 | C1 | C4 | 121.4° | 118.6° |
| N | C3 | C1 | H2 | 116.3° | 118.7° |
| N | C3 | C1 | C | 121.7° | 118.6° |
| N | C3 | C4 | H2 | 122.8° | 122.9° |
| N | C3 | C4 | O2 | 164.6° | 70.6° |
| N | C3 | C1 | H1 | 115.3° | 118.7° |
| N | C3 | C4 | H14 | 44.3° | 49.3° |
| N | C3 | C4 | H15 | 75.1° | 169.3° |
| N2 | C8 | N3 | C12 | 168.8° | 166.7° |
| N2 | C8 | N3 | C9 | 12.8° | 69.7° |
| C8 | N3 | C12 | C9 | 158.2° | 123.7° |
| C8 | N3 | C12 | C11 | 148.4° | 177.7° |
| C8 | N3 | C9 | C10 | 148.3° | 177.6° |
| C8 | N3 | C12 | H6 | 91.6° | 57.8° |
| C8 | N3 | C12 | H7 | 28.3° | 62.5° |
| C8 | N3 | C9 | H17 | 28.2° | 62.4° |
| C8 | N3 | C9 | H18 | 91.7° | 57.7° |
| C3 | C1 | C | H1 | 122.9° | 122.7° |
| C1 | C3 | C4 | H2 | 122.2° | 122.7° |
| C1 | C3 | C4 | O2 | 80.4° | 175.0° |
| C3 | C1 | C | H9 | 62.0° | 59.9° |
| C3 | C1 | C | H10 | 58.0° | 180.0° |
| C3 | C1 | C | H11 | 178.0° | 60.0° |
| C1 | C3 | C4 | H14 | 159.3° | 65.0° |
| C1 | C3 | C4 | H15 | 39.9° | 55.0° |
| C | C1 | C3 | C4 | 0.2° | 0.0° |
| C | C1 | C3 | H2 | 122.1° | 122.7° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | O2 | H14 | 120.3° | 120.0° |
| C3 | C4 | O2 | H15 | 120.3° | 120.0° |
| C4 | C3 | C1 | H1 | 123.3° | 122.7° |
| C3 | C4 | O2 | H3 | 180.0° | 180.0° |
| C3 | C4 | H14 | H15 | 119.1° | 120.0° |
| N3 | C12 | C11 | H6 | 120.0° | 119.9° |
| N3 | C12 | C11 | H7 | 120.0° | 119.9° |
| N3 | C12 | C11 | O3 | 56.5° | 56.9° |
| C12 | N3 | C9 | C10 | 53.6° | 58.7° |
| N3 | C12 | C11 | H4 | 176.8° | 63.1° |
| N3 | C12 | C11 | H5 | 63.9° | 176.8° |
| N3 | C12 | H6 | H7 | 119.9° | 120.2° |
| C12 | N3 | C9 | H17 | 173.6° | 61.3° |
| C12 | N3 | C9 | H18 | 66.5° | 178.6° |
| C11 | C12 | N3 | C9 | 53.4° | 58.6° |
| C12 | C11 | O3 | H4 | 120.3° | 120.0° |
| C12 | C11 | O3 | H5 | 120.3° | 120.0° |
| C12 | C11 | O3 | C10 | 59.8° | 58.7° |
| C12 | C11 | H4 | H5 | 119.0° | 120.1° |
| C11 | C12 | H6 | H7 | 119.9° | 120.1° |
| N3 | C9 | C10 | H17 | 120.1° | 120.0° |
| N3 | C9 | C10 | H18 | 120.0° | 120.0° |
| N3 | C9 | C10 | O3 | 56.6° | 56.9° |
| C9 | N3 | C12 | H6 | 66.6° | 178.5° |
| C9 | N3 | C12 | H7 | 173.5° | 61.2° |
| N3 | C9 | C10 | H12 | 63.7° | 176.8° |
| N3 | C9 | C10 | H13 | 176.9° | 63.1° |
| N3 | C9 | H17 | H18 | 119.8° | 120.1° |
| O2 | C4 | C3 | H2 | 41.8° | 52.3° |
| O2 | C4 | H14 | H15 | 119.2° | 120.1° |
| C11 | O3 | C10 | C9 | 59.8° | 58.7° |
| O3 | C11 | H4 | H5 | 119.0° | 120.0° |
| O3 | C11 | C12 | H6 | 63.6° | 176.8° |
| O3 | C11 | C12 | H7 | 176.5° | 63.0° |
| C11 | O3 | C10 | H12 | 60.5° | 178.6° |
| C11 | O3 | C10 | H13 | 179.8° | 61.3° |
| C9 | C10 | O3 | H12 | 120.3° | 119.9° |
| C9 | C10 | O3 | H13 | 120.3° | 120.0° |
| C9 | C10 | H12 | H13 | 119.1° | 120.2° |
| C10 | C9 | H17 | H18 | 119.9° | 120.0° |
| C10 | O3 | C11 | H4 | 179.9° | 61.3° |
| C10 | O3 | C11 | H5 | 60.6° | 178.7° |
| O3 | C10 | H12 | H13 | 119.0° | 120.1° |
| O3 | C10 | C9 | H17 | 176.7° | 63.1° |
| O3 | C10 | C9 | H18 | 63.4° | 176.8° |
| H1 | C1 | C3 | H2 | 1.0° | 0.0° |
| H1 | C1 | C | H9 | 60.9° | 177.4° |
| H1 | C1 | C | H10 | 179.2° | 57.4° |
| H1 | C1 | C | H11 | 59.1° | 62.6° |
| H2 | C3 | C4 | H14 | 78.5° | 172.2° |
| H2 | C3 | C4 | H15 | 162.1° | 67.7° |
| H3 | O2 | C4 | H14 | 59.7° | 60.1° |
| H3 | O2 | C4 | H15 | 59.7° | 60.0° |
| H4 | C11 | C12 | H6 | 56.8° | 56.8° |
| H4 | C11 | C12 | H7 | 63.2° | 177.0° |
| H5 | C11 | C12 | H6 | 176.1° | 63.3° |
| H5 | C11 | C12 | H7 | 56.2° | 56.9° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C10 | C9 | H17 | 56.4° | 56.8° |
| H12 | C10 | C9 | H18 | 176.3° | 63.3° |
| H13 | C10 | C9 | H17 | 63.0° | 176.9° |
| H13 | C10 | C9 | H18 | 56.9° | 56.9° |
