PKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.47Å | |
| O | C2 | sing | 1.36Å | 1.35Å | |
| C2 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| F1 | C19 | sing | 1.40Å | 1.33Å | |
| F2 | C19 | sing | 1.40Å | 1.33Å | |
| N1 | N | sing | 1.40Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | F | sing | 1.40Å | 1.30Å | |
| C19 | C17 | sing | 1.51Å | 1.50Å | |
| N | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.45Å | |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N4 | sing | 1.39Å | 1.36Å | |
| C11 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 109.0° | 109.5° |
| C | C1 | H4 | 109.6° | 109.5° |
| C | C1 | H5 | 109.6° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | O | C2 | 117.2° | 117.0° |
| O | C1 | H4 | 109.6° | 109.4° |
| O | C1 | H5 | 109.6° | 109.5° |
| O | C2 | N2 | 115.3° | 119.6° |
| O | C2 | C3 | 118.2° | 119.5° |
| N2 | C2 | C3 | 126.5° | 120.9° |
| C2 | N2 | N1 | 114.7° | 120.6° |
| C2 | C3 | C4 | 115.2° | 120.0° |
| C2 | C3 | H1 | 122.4° | 120.1° |
| N2 | N1 | N | 121.7° | 132.5° |
| N2 | N1 | C5 | 123.4° | 119.7° |
| C3 | C4 | C5 | 120.3° | 119.1° |
| C4 | C3 | H1 | 122.4° | 119.9° |
| C3 | C4 | H14 | 119.8° | 120.5° |
| F1 | C19 | F2 | 107.9° | 109.5° |
| F1 | C19 | F | 105.2° | 109.5° |
| F1 | C19 | C17 | 113.6° | 109.4° |
| F2 | C19 | F | 102.8° | 109.5° |
| F2 | C19 | C17 | 113.3° | 109.4° |
| N | N1 | C5 | 114.8° | 107.7° |
| N1 | N | C7 | 103.3° | 109.4° |
| N1 | C5 | C4 | 119.8° | 119.7° |
| N1 | C5 | C6 | 104.2° | 107.0° |
| C4 | C5 | C6 | 136.0° | 133.3° |
| C5 | C4 | H14 | 119.9° | 120.4° |
| F | C19 | C17 | 113.1° | 109.5° |
| C19 | C17 | C16 | 120.4° | 119.9° |
| C19 | C17 | C18 | 119.6° | 120.0° |
| N | C7 | C6 | 113.0° | 108.8° |
| N | C7 | H13 | 123.5° | 125.6° |
| C5 | C6 | C7 | 104.6° | 107.1° |
| C5 | C6 | C8 | 131.8° | 126.5° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | C14 | 119.7° | 120.1° |
| C17 | C16 | H11 | 120.1° | 119.9° |
| C17 | C18 | C12 | 120.1° | 120.1° |
| C17 | C18 | H7 | 119.9° | 120.0° |
| C7 | C6 | C8 | 123.2° | 126.5° |
| C6 | C7 | H13 | 123.5° | 125.5° |
| C16 | C14 | O1 | 115.6° | 120.0° |
| C16 | C14 | C13 | 121.0° | 120.0° |
| C14 | C16 | H11 | 120.2° | 120.0° |
| C6 | C8 | N5 | 116.8° | 120.6° |
| C6 | C8 | C9 | 121.1° | 120.5° |
| C18 | C12 | C13 | 119.9° | 119.9° |
| C18 | C12 | N4 | 123.8° | 120.1° |
| C12 | C18 | H7 | 119.9° | 120.0° |
| O1 | C14 | C13 | 123.4° | 120.0° |
| C14 | O1 | C15 | 118.1° | 117.0° |
| C14 | C13 | C12 | 119.5° | 119.9° |
| C14 | C13 | H6 | 120.3° | 120.1° |
| N5 | C8 | C9 | 122.1° | 118.9° |
| C8 | N5 | C11 | 115.8° | 120.6° |
| C8 | C9 | C10 | 116.8° | 118.4° |
| C8 | C9 | H3 | 121.6° | 120.8° |
| N5 | C11 | N4 | 120.3° | 119.1° |
| N5 | C11 | N3 | 126.8° | 121.7° |
| O1 | C15 | H8 | 109.5° | 109.5° |
| O1 | C15 | H9 | 109.4° | 109.5° |
| O1 | C15 | H10 | 109.4° | 109.5° |
| C13 | C12 | N4 | 116.3° | 120.0° |
| C12 | C13 | H6 | 120.3° | 120.0° |
| C12 | N4 | C11 | 131.5° | 120.0° |
| C12 | N4 | H2 | 114.2° | 120.0° |
| C9 | C10 | N3 | 123.2° | 119.3° |
| C10 | C9 | H3 | 121.6° | 120.7° |
| C9 | C10 | H12 | 118.4° | 120.4° |
| N4 | C11 | N3 | 112.6° | 119.2° |
| C11 | N4 | H2 | 114.3° | 120.0° |
| C11 | N3 | C10 | 115.2° | 121.1° |
| N3 | C10 | H12 | 118.4° | 120.3° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H4 | 119.9° | 120.0° |
| C | C1 | O | H5 | 119.9° | 120.1° |
| C | C1 | O | C2 | 176.9° | 180.0° |
| C | C1 | H4 | H5 | 120.2° | 120.1° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | O | C2 | N2 | 145.2° | 0.0° |
| C1 | O | C2 | C3 | 33.5° | 180.0° |
| O | C1 | H4 | H5 | 120.2° | 119.9° |
| O | C1 | C | H15 | 180.0° | 60.0° |
| O | C1 | C | H16 | 60.0° | 60.0° |
| O | C1 | C | H17 | 60.0° | 180.0° |
| O | C2 | N2 | C3 | 178.6° | 180.0° |
| O | C2 | N2 | N1 | 179.0° | 180.0° |
| O | C2 | C3 | C4 | 178.6° | 180.0° |
| O | C2 | C3 | H1 | 1.4° | 0.3° |
| C2 | O | C1 | H4 | 56.9° | 60.0° |
| C2 | O | C1 | H5 | 63.2° | 59.9° |
| N2 | C2 | C3 | C4 | 2.9° | 0.0° |
| C2 | N2 | N1 | N | 178.0° | 180.0° |
| C2 | N2 | N1 | C5 | 3.5° | 0.3° |
| N2 | C2 | C3 | H1 | 177.2° | 179.7° |
| C3 | C2 | N2 | N1 | 0.4° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C2 | C3 | C4 | H14 | 178.5° | 179.8° |
| N2 | N1 | N | C5 | 178.6° | 179.7° |
| N2 | N1 | C5 | C4 | 4.8° | 0.6° |
| N2 | N1 | N | C7 | 176.6° | 179.9° |
| N2 | N1 | C5 | C6 | 176.0° | 180.0° |
| C3 | C4 | C5 | N1 | 2.0° | 0.6° |
| C3 | C4 | C5 | H14 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.2° | 179.8° |
| F1 | C19 | F2 | F | 110.9° | 120.0° |
| F1 | C19 | F2 | C17 | 126.7° | 120.0° |
| F1 | C19 | F | C17 | 124.6° | 120.0° |
| F1 | C19 | C17 | C16 | 17.7° | 120.0° |
| F1 | C19 | C17 | C18 | 167.2° | 59.9° |
| F2 | C19 | F | C17 | 122.5° | 120.0° |
| F2 | C19 | C17 | C16 | 141.3° | 120.0° |
| F2 | C19 | C17 | C18 | 43.6° | 60.0° |
| N | N1 | C5 | C4 | 176.6° | 179.6° |
| N | N1 | C5 | C6 | 2.5° | 0.2° |
| N1 | N | C7 | C6 | 0.7° | 0.4° |
| N1 | N | C7 | H13 | 179.3° | 179.8° |
| N1 | C5 | C4 | C6 | 178.8° | 179.2° |
| C5 | N1 | N | C7 | 2.0° | 0.4° |
| N1 | C5 | C6 | C7 | 1.9° | 0.0° |
| N1 | C5 | C6 | C8 | 174.2° | 180.0° |
| N1 | C5 | C4 | H14 | 178.0° | 179.5° |
| C4 | C5 | C6 | C7 | 177.1° | 179.3° |
| C4 | C5 | C6 | C8 | 4.8° | 0.7° |
| C5 | C4 | C3 | H1 | 178.5° | 180.0° |
| F | C19 | C17 | C16 | 102.2° | 0.0° |
| F | C19 | C17 | C18 | 72.9° | 179.9° |
| C19 | C17 | C16 | C18 | 175.1° | 179.9° |
| C19 | C17 | C16 | C14 | 173.0° | 179.8° |
| C19 | C17 | C18 | C12 | 175.0° | 180.0° |
| C19 | C17 | C18 | H7 | 5.0° | 0.1° |
| C19 | C17 | C16 | H11 | 7.0° | 0.0° |
| N | C7 | C6 | C5 | 0.8° | 0.2° |
| N | C7 | C6 | H13 | 180.0° | 179.8° |
| N | C7 | C6 | C8 | 174.0° | 179.8° |
| C5 | C6 | C7 | C8 | 173.2° | 180.0° |
| C5 | C6 | C8 | N5 | 24.4° | 0.0° |
| C5 | C6 | C8 | C9 | 158.4° | 180.0° |
| C5 | C6 | C7 | H13 | 179.2° | 180.0° |
| C6 | C5 | C4 | H14 | 0.8° | 0.3° |
| C17 | C16 | C14 | H11 | 180.0° | 179.7° |
| C16 | C17 | C18 | C12 | 0.1° | 0.0° |
| C17 | C16 | C14 | O1 | 175.3° | 180.0° |
| C17 | C16 | C14 | C13 | 1.9° | 0.5° |
| C16 | C17 | C18 | H7 | 179.9° | 180.0° |
| C18 | C17 | C16 | C14 | 2.1° | 0.3° |
| C17 | C18 | C12 | H7 | 180.0° | 179.9° |
| C17 | C18 | C12 | C13 | 2.0° | 0.0° |
| C17 | C18 | C12 | N4 | 179.0° | 179.8° |
| C18 | C17 | C16 | H11 | 177.9° | 180.0° |
| C7 | C6 | C8 | N5 | 164.5° | 179.9° |
| C7 | C6 | C8 | C9 | 12.7° | 0.0° |
| C16 | C14 | O1 | C13 | 177.1° | 179.5° |
| C16 | C14 | O1 | C15 | 169.7° | 179.5° |
| C16 | C14 | C13 | C12 | 0.2° | 0.5° |
| C16 | C14 | C13 | H6 | 179.8° | 179.5° |
| C6 | C8 | N5 | C9 | 177.2° | 180.0° |
| C6 | C8 | N5 | C11 | 178.9° | 179.5° |
| C6 | C8 | C9 | C10 | 179.8° | 180.0° |
| C6 | C8 | C9 | H3 | 0.3° | 0.3° |
| C8 | C6 | C7 | H13 | 6.0° | 0.0° |
| C18 | C12 | C13 | C14 | 2.2° | 0.2° |
| C18 | C12 | C13 | N4 | 179.1° | 179.8° |
| C18 | C12 | N4 | C11 | 5.3° | 33.6° |
| C18 | C12 | N4 | H2 | 174.7° | 146.4° |
| C18 | C12 | C13 | H6 | 177.8° | 179.8° |
| O1 | C14 | C13 | C12 | 177.2° | 179.9° |
| O1 | C14 | C13 | H6 | 2.8° | 0.0° |
| C14 | O1 | C15 | H8 | 180.0° | 60.0° |
| C14 | O1 | C15 | H9 | 60.0° | 60.0° |
| C14 | O1 | C15 | H10 | 60.0° | 180.0° |
| O1 | C14 | C16 | H11 | 4.7° | 0.3° |
| C13 | C14 | O1 | C15 | 7.5° | 0.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 178.8° | 180.0° |
| C13 | C14 | C16 | H11 | 178.1° | 179.7° |
| N5 | C8 | C9 | C10 | 2.7° | 0.0° |
| C8 | N5 | C11 | N4 | 173.5° | 179.8° |
| C8 | N5 | C11 | N3 | 0.4° | 0.8° |
| N5 | C8 | C9 | H3 | 177.4° | 179.8° |
| C9 | C8 | N5 | C11 | 1.7° | 0.5° |
| C8 | C9 | C10 | H3 | 180.0° | 179.7° |
| C8 | C9 | C10 | N3 | 1.7° | 0.3° |
| C8 | C9 | C10 | H12 | 178.3° | 179.8° |
| N5 | C11 | N4 | C12 | 8.9° | 174.9° |
| N5 | C11 | N4 | N3 | 174.0° | 179.4° |
| N5 | C11 | N3 | C10 | 1.3° | 0.5° |
| N5 | C11 | N4 | H2 | 171.1° | 5.0° |
| O1 | C15 | H8 | H9 | 120.0° | 120.0° |
| O1 | C15 | H8 | H10 | 120.0° | 120.0° |
| O1 | C15 | H9 | H10 | 120.0° | 120.0° |
| C13 | C12 | N4 | C11 | 175.7° | 146.6° |
| C13 | C12 | N4 | H2 | 4.3° | 33.4° |
| C13 | C12 | C18 | H7 | 178.0° | 179.9° |
| C12 | N4 | C11 | H2 | 180.0° | 179.9° |
| C12 | N4 | C11 | N3 | 177.1° | 5.6° |
| N4 | C12 | C13 | H6 | 1.2° | 0.0° |
| N4 | C12 | C18 | H7 | 1.0° | 0.3° |
| C9 | C10 | N3 | C11 | 0.1° | 0.0° |
| C9 | C10 | N3 | H12 | 180.0° | 179.9° |
| N4 | C11 | N3 | C10 | 174.8° | 179.9° |
| N3 | C11 | N4 | H2 | 2.9° | 174.4° |
| C11 | N3 | C10 | H12 | 179.9° | 180.0° |
| N3 | C10 | C9 | H3 | 178.3° | 180.0° |
| H1 | C3 | C4 | H14 | 1.5° | 0.1° |
| H3 | C9 | C10 | H12 | 1.7° | 0.0° |
| H4 | C1 | C | H15 | 60.1° | 180.0° |
| H4 | C1 | C | H16 | 59.9° | 60.0° |
| H4 | C1 | C | H17 | 179.9° | 60.0° |
| H5 | C1 | C | H15 | 60.1° | 60.0° |
| H5 | C1 | C | H16 | 179.9° | 180.0° |
| H5 | C1 | C | H17 | 59.9° | 60.0° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
