PKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | CL | sing | 1.74Å | 1.74Å | |
| C24 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.48Å | 1.48Å | |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.46Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| N18 | C9 | doub | 1.33Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | N5 | sing | 1.47Å | 1.46Å | |
| C7 | N5 | sing | 1.35Å | 1.34Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| N5 | C6 | sing | 1.46Å | 1.46Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4C | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 119.9° | 120.3° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C23 | C22 | H22 | 120.1° | 119.8° |
| C22 | C21 | C20 | 120.1° | 120.2° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | H22 | 120.0° | 119.9° |
| C23 | C24 | CL | 120.1° | 120.1° |
| C23 | C24 | C19 | 119.9° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.1° | 119.9° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| CL | C24 | C19 | 120.0° | 120.0° |
| C24 | C19 | C20 | 120.0° | 119.7° |
| C24 | C19 | C17 | 120.3° | 120.2° |
| C15 | C14 | C13 | 120.0° | 121.0° |
| C14 | C15 | C16 | 120.0° | 119.5° |
| C15 | C14 | H14 | 120.0° | 119.5° |
| C14 | C15 | H15 | 120.0° | 120.2° |
| C14 | C13 | C12 | 120.0° | 121.0° |
| C14 | C13 | H13 | 120.0° | 119.5° |
| C13 | C14 | H14 | 120.0° | 119.5° |
| C20 | C19 | C17 | 119.7° | 120.1° |
| C19 | C20 | H20 | 120.0° | 120.1° |
| C15 | C16 | C17 | 120.2° | 122.1° |
| C15 | C16 | C11 | 119.9° | 119.5° |
| C16 | C15 | H15 | 120.0° | 120.2° |
| C19 | C17 | C16 | 120.5° | 120.4° |
| C19 | C17 | N18 | 119.7° | 120.3° |
| C13 | C12 | C11 | 120.0° | 119.4° |
| C13 | C12 | H12 | 120.0° | 120.3° |
| C12 | C13 | H13 | 120.0° | 119.5° |
| C17 | C16 | C11 | 119.9° | 118.4° |
| C16 | C17 | N18 | 119.8° | 119.3° |
| C16 | C11 | C12 | 120.1° | 119.5° |
| C16 | C11 | C10 | 120.0° | 118.3° |
| C17 | N18 | C9 | 120.2° | 122.4° |
| C12 | C11 | C10 | 119.9° | 122.2° |
| C11 | C12 | H12 | 120.0° | 120.3° |
| C11 | C10 | C9 | 120.0° | 119.3° |
| C11 | C10 | H10 | 120.0° | 120.3° |
| N18 | C9 | C10 | 120.0° | 122.2° |
| N18 | C9 | C7 | 120.0° | 118.9° |
| C10 | C9 | C7 | 119.9° | 118.9° |
| C9 | C10 | H10 | 120.0° | 120.4° |
| C9 | C7 | N5 | 120.1° | 120.0° |
| C9 | C7 | O8 | 119.4° | 120.0° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.3° | 109.5° |
| C1 | C2 | H2B | 109.2° | 109.5° |
| C4 | C3 | C2 | 110.0° | 109.5° |
| C4 | C3 | N5 | 109.4° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| C3 | C4 | H4C | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.4° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C2 | C3 | N5 | 109.7° | 109.5° |
| C3 | C2 | H2A | 109.3° | 109.4° |
| C3 | C2 | H2B | 109.3° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C3 | N5 | C7 | 121.6° | 120.0° |
| C3 | N5 | C6 | 119.2° | 120.0° |
| N5 | C3 | H3 | 109.9° | 109.5° |
| N5 | C7 | O8 | 120.5° | 120.1° |
| C7 | N5 | C6 | 118.5° | 120.0° |
| N5 | C6 | H6A | 109.5° | 109.5° |
| N5 | C6 | H6B | 109.4° | 109.5° |
| N5 | C6 | H6C | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.4° | 109.4° |
| H4C | C4 | H4A | 109.4° | 109.5° |
| H4C | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6C | 109.5° | 109.5° |
| H6B | C6 | H6C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.3° |
| C22 | C23 | C24 | CL | 179.6° | 180.0° |
| C22 | C23 | C24 | C19 | 0.6° | 0.1° |
| C23 | C22 | C21 | H21 | 179.7° | 179.7° |
| C21 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.4° | 0.0° |
| C21 | C22 | C23 | H23 | 179.5° | 179.8° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C23 | C24 | CL | C19 | 179.0° | 180.0° |
| C23 | C24 | C19 | C20 | 0.6° | 0.2° |
| C23 | C24 | C19 | C17 | 179.7° | 179.9° |
| C24 | C23 | C22 | H22 | 179.5° | 180.0° |
| C21 | C20 | C19 | C24 | 0.5° | 0.2° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 179.8° | 180.0° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| CL | C24 | C19 | C20 | 179.6° | 179.8° |
| CL | C24 | C19 | C17 | 0.7° | 0.0° |
| CL | C24 | C23 | H23 | 0.4° | 0.0° |
| C24 | C19 | C20 | C17 | 179.7° | 179.7° |
| C24 | C19 | C17 | C16 | 62.2° | 128.4° |
| C24 | C19 | C17 | N18 | 117.9° | 51.7° |
| C19 | C24 | C23 | H23 | 179.4° | 180.0° |
| C24 | C19 | C20 | H20 | 179.5° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 180.0° | 179.6° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C20 | C19 | C17 | C16 | 118.1° | 51.3° |
| C20 | C19 | C17 | N18 | 61.8° | 128.6° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C15 | C16 | C17 | C19 | 0.3° | 0.1° |
| C15 | C16 | C17 | C11 | 179.9° | 179.7° |
| C15 | C16 | C17 | N18 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.0° | 0.0° |
| C15 | C16 | C11 | C10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C19 | C17 | C16 | N18 | 179.9° | 179.9° |
| C19 | C17 | C16 | C11 | 179.8° | 179.8° |
| C19 | C17 | N18 | C9 | 179.6° | 180.0° |
| C17 | C19 | C20 | H20 | 0.2° | 0.1° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C17 | C16 | C11 | C12 | 179.9° | 179.7° |
| C17 | C16 | C11 | C10 | 0.0° | 0.3° |
| C16 | C17 | N18 | C9 | 0.4° | 0.1° |
| C17 | C16 | C15 | H15 | 0.1° | 0.3° |
| C11 | C16 | C17 | N18 | 0.3° | 0.3° |
| C16 | C11 | C12 | C10 | 179.9° | 180.0° |
| C16 | C11 | C10 | C9 | 0.2° | 0.0° |
| C16 | C11 | C10 | H10 | 179.8° | 180.0° |
| C16 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C17 | N18 | C9 | C10 | 0.2° | 0.2° |
| C17 | N18 | C9 | C7 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C11 | C10 | C9 | N18 | 0.1° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C7 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 0.2° | 0.0° |
| N18 | C9 | C10 | C7 | 179.9° | 179.8° |
| N18 | C9 | C7 | N5 | 56.0° | 6.2° |
| N18 | C9 | C7 | O8 | 126.1° | 173.7° |
| N18 | C9 | C10 | H10 | 179.9° | 179.7° |
| C10 | C9 | C7 | N5 | 124.0° | 174.0° |
| C10 | C9 | C7 | O8 | 53.9° | 6.1° |
| C9 | C7 | N5 | C3 | 0.1° | 175.0° |
| C9 | C7 | N5 | O8 | 177.9° | 179.9° |
| C9 | C7 | N5 | C6 | 170.0° | 5.0° |
| C7 | C9 | C10 | H10 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 96.5° | 175.0° |
| C1 | C2 | C3 | H2A | 120.2° | 120.0° |
| C1 | C2 | C3 | H2B | 120.1° | 120.0° |
| C1 | C2 | C3 | N5 | 143.1° | 65.0° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 119.6° | 120.0° |
| C1 | C2 | C3 | H3 | 22.9° | 55.0° |
| C4 | C3 | C2 | N5 | 120.4° | 120.0° |
| C4 | C3 | C2 | H3 | 119.4° | 120.0° |
| C4 | C3 | N5 | H3 | 119.7° | 120.0° |
| C4 | C3 | N5 | C7 | 88.7° | 120.0° |
| C4 | C3 | N5 | C6 | 81.3° | 60.0° |
| C4 | C3 | C2 | H2A | 23.7° | 55.0° |
| C4 | C3 | C2 | H2B | 143.4° | 64.9° |
| C3 | C4 | H4C | H4A | 120.0° | 120.0° |
| C3 | C4 | H4C | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 119.9° |
| C2 | C3 | N5 | H3 | 119.6° | 120.0° |
| C2 | C3 | N5 | C7 | 150.6° | 120.0° |
| C2 | C3 | N5 | C6 | 39.4° | 60.0° |
| C3 | C2 | C1 | H1C | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C3 | C2 | H2A | H2B | 119.6° | 120.0° |
| C2 | C3 | C4 | H4C | 180.0° | 60.0° |
| C2 | C3 | C4 | H4A | 60.0° | 180.0° |
| C2 | C3 | C4 | H4B | 60.0° | 60.1° |
| C3 | N5 | C7 | C6 | 170.1° | 180.0° |
| C3 | N5 | C7 | O8 | 178.0° | 4.9° |
| N5 | C3 | C2 | H2A | 96.7° | 175.0° |
| N5 | C3 | C2 | H2B | 23.0° | 55.0° |
| N5 | C3 | C4 | H4C | 59.4° | 60.0° |
| N5 | C3 | C4 | H4A | 179.4° | 60.0° |
| N5 | C3 | C4 | H4B | 60.6° | 180.0° |
| C3 | N5 | C6 | H6A | 180.0° | 95.7° |
| C3 | N5 | C6 | H6B | 60.0° | 144.3° |
| C3 | N5 | C6 | H6C | 60.0° | 24.3° |
| C7 | N5 | C3 | H3 | 31.0° | 0.0° |
| C7 | N5 | C6 | H6A | 9.6° | 84.3° |
| C7 | N5 | C6 | H6B | 110.4° | 35.7° |
| C7 | N5 | C6 | H6C | 129.7° | 155.6° |
| O8 | C7 | N5 | C6 | 7.9° | 175.1° |
| C6 | N5 | C3 | H3 | 159.0° | 180.0° |
| N5 | C6 | H6A | H6B | 120.0° | 120.0° |
| N5 | C6 | H6A | H6C | 120.0° | 120.0° |
| N5 | C6 | H6B | H6C | 120.0° | 120.0° |
| H1C | C1 | H1A | H1B | 120.0° | 120.0° |
| H1C | C1 | C2 | H2A | 59.9° | 180.0° |
| H1C | C1 | C2 | H2B | 59.8° | 60.0° |
| H1A | C1 | C2 | H2A | 60.1° | 60.0° |
| H1A | C1 | C2 | H2B | 179.8° | 60.0° |
| H1B | C1 | C2 | H2A | 179.9° | 60.0° |
| H1B | C1 | C2 | H2B | 60.2° | 180.0° |
| H2A | C2 | C3 | H3 | 143.0° | 65.0° |
| H2B | C2 | C3 | H3 | 97.3° | 175.1° |
| H3 | C3 | C4 | H4C | 60.7° | 180.0° |
| H3 | C3 | C4 | H4A | 59.2° | 60.0° |
| H3 | C3 | C4 | H4B | 179.2° | 60.0° |
| H4C | C4 | H4A | H4B | 120.0° | 120.0° |
| H6A | C6 | H6B | H6C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H23 | C23 | C22 | H22 | 0.5° | 0.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
