AJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| N | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | C13 | 121.0° | 119.9° |
| C15 | C14 | H13 | 119.5° | 120.1° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.3° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.2° | 119.9° |
| C14 | C13 | C18 | 117.8° | 119.8° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C13 | C14 | H13 | 119.5° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C17 | C16 | H16 | 120.2° | 119.9° |
| C16 | C17 | H18 | 119.9° | 119.9° |
| C18 | C13 | C12 | 121.0° | 120.1° |
| C13 | C18 | C17 | 121.0° | 119.8° |
| C13 | C18 | H17 | 119.5° | 120.1° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C13 | C12 | C | 123.0° | 120.1° |
| C12 | C11 | C10 | 120.7° | 119.9° |
| C11 | C12 | C | 117.3° | 119.8° |
| C12 | C11 | H14 | 119.6° | 120.1° |
| C11 | C10 | C2 | 121.3° | 120.1° |
| C11 | C10 | H12 | 119.4° | 119.9° |
| C10 | C11 | H14 | 119.6° | 120.0° |
| C17 | C18 | H17 | 119.5° | 120.1° |
| C18 | C17 | H18 | 119.9° | 119.9° |
| C12 | C | CL | 120.2° | 120.1° |
| C12 | C | C1 | 121.9° | 119.8° |
| C10 | C2 | C1 | 118.2° | 120.3° |
| C10 | C2 | C3 | 120.6° | 119.8° |
| C2 | C10 | H12 | 119.3° | 120.0° |
| CL | C | C1 | 117.9° | 120.1° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H6 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C2 | C1 | H6 | 119.8° | 119.9° |
| C2 | C3 | N | 114.2° | 109.5° |
| C2 | C3 | H2 | 108.3° | 109.5° |
| C2 | C3 | H3 | 108.3° | 109.5° |
| C3 | N | C4 | 112.8° | 109.5° |
| N | C3 | H2 | 108.3° | 109.4° |
| N | C3 | H3 | 108.3° | 109.5° |
| C3 | N | H19 | 108.7° | 109.4° |
| C3 | N | H20 | 108.7° | 109.5° |
| N | C4 | C5 | 106.6° | 109.5° |
| N | C4 | H4 | 110.2° | 109.5° |
| N | C4 | H5 | 110.2° | 109.5° |
| C4 | N | H19 | 108.6° | 109.5° |
| C4 | N | H20 | 108.6° | 109.5° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C5 | C4 | H4 | 110.2° | 109.4° |
| C5 | C4 | H5 | 110.2° | 109.5° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| C4 | C5 | H9 | 108.5° | 109.4° |
| C5 | C6 | C9 | 132.0° | 125.9° |
| C5 | C6 | N1 | 120.6° | 125.9° |
| C6 | C5 | H8 | 108.5° | 109.5° |
| C6 | C5 | H9 | 108.6° | 109.5° |
| C9 | C6 | N1 | 107.4° | 108.3° |
| C6 | C9 | C8 | 107.6° | 107.4° |
| C6 | C9 | H11 | 126.2° | 126.3° |
| C6 | N1 | C7 | 109.5° | 108.7° |
| C6 | N1 | H7 | 125.2° | 125.6° |
| C9 | C8 | C7 | 107.3° | 107.4° |
| C9 | C8 | H1 | 126.4° | 126.3° |
| C8 | C9 | H11 | 126.2° | 126.3° |
| N1 | C7 | C8 | 108.3° | 108.2° |
| C7 | N1 | H7 | 125.3° | 125.7° |
| N1 | C7 | H10 | 125.9° | 125.8° |
| C7 | C8 | H1 | 126.4° | 126.3° |
| C8 | C7 | H10 | 125.8° | 125.9° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H19 | N | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C13 | C18 | 3.0° | 0.0° |
| C15 | C14 | C13 | C12 | 172.2° | 179.7° |
| C14 | C15 | C16 | H16 | 179.4° | 179.9° |
| C16 | C15 | C14 | C13 | 1.8° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.7° | 0.1° |
| C16 | C15 | C14 | H13 | 178.2° | 180.0° |
| C15 | C16 | C17 | H18 | 178.3° | 180.0° |
| C14 | C13 | C18 | C12 | 175.2° | 179.7° |
| C14 | C13 | C12 | C11 | 143.3° | 129.8° |
| C14 | C13 | C18 | C17 | 1.9° | 0.1° |
| C14 | C13 | C12 | C | 41.2° | 50.3° |
| C13 | C14 | C15 | H15 | 178.2° | 180.0° |
| C14 | C13 | C18 | H17 | 178.1° | 179.7° |
| C16 | C17 | C18 | C13 | 0.4° | 0.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.4° | 180.0° |
| C16 | C17 | C18 | H17 | 179.6° | 179.7° |
| C18 | C13 | C12 | C11 | 41.7° | 50.0° |
| C13 | C18 | C17 | H17 | 180.0° | 179.7° |
| C18 | C13 | C12 | C | 133.9° | 130.0° |
| C18 | C13 | C14 | H13 | 177.0° | 180.0° |
| C13 | C18 | C17 | H18 | 179.6° | 180.0° |
| C13 | C12 | C11 | C | 175.8° | 180.0° |
| C13 | C12 | C11 | C10 | 173.0° | 179.7° |
| C12 | C13 | C18 | C17 | 173.3° | 179.7° |
| C13 | C12 | C | CL | 1.4° | 0.0° |
| C13 | C12 | C | C1 | 174.8° | 179.4° |
| C12 | C13 | C14 | H13 | 7.9° | 0.3° |
| C13 | C12 | C11 | H14 | 7.0° | 0.0° |
| C12 | C13 | C18 | H17 | 6.7° | 0.0° |
| C12 | C11 | C10 | H14 | 180.0° | 179.7° |
| C12 | C11 | C10 | C2 | 1.1° | 0.0° |
| C11 | C12 | C | CL | 177.1° | 180.0° |
| C11 | C12 | C | C1 | 0.9° | 0.5° |
| C12 | C11 | C10 | H12 | 178.9° | 180.0° |
| C10 | C11 | C12 | C | 2.8° | 0.2° |
| C11 | C10 | C2 | H12 | 180.0° | 180.0° |
| C11 | C10 | C2 | C1 | 2.6° | 0.0° |
| C11 | C10 | C2 | C3 | 168.8° | 180.0° |
| C18 | C17 | C16 | H16 | 178.3° | 180.0° |
| C12 | C | CL | C1 | 176.3° | 179.5° |
| C12 | C | C1 | C2 | 2.9° | 0.6° |
| C12 | C | C1 | H6 | 177.1° | 179.7° |
| C | C12 | C11 | H14 | 177.1° | 180.0° |
| C10 | C2 | C1 | C | 4.6° | 0.3° |
| C10 | C2 | C1 | C3 | 171.4° | 180.0° |
| C10 | C2 | C3 | N | 153.3° | 90.0° |
| C10 | C2 | C3 | H2 | 86.0° | 30.0° |
| C10 | C2 | C3 | H3 | 32.6° | 149.9° |
| C10 | C2 | C1 | H6 | 175.4° | 180.0° |
| C2 | C10 | C11 | H14 | 178.9° | 179.7° |
| CL | C | C1 | C2 | 173.4° | 180.0° |
| CL | C | C1 | H6 | 6.6° | 0.3° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 166.9° | 179.7° |
| C1 | C2 | C3 | N | 35.5° | 90.0° |
| C1 | C2 | C3 | H2 | 85.2° | 150.0° |
| C1 | C2 | C3 | H3 | 156.2° | 30.0° |
| C1 | C2 | C10 | H12 | 177.4° | 180.0° |
| C2 | C3 | N | H2 | 120.7° | 120.0° |
| C2 | C3 | N | H3 | 120.7° | 120.1° |
| C2 | C3 | N | C4 | 156.2° | 180.0° |
| C2 | C3 | H2 | H3 | 117.8° | 120.0° |
| C3 | C2 | C1 | H6 | 13.1° | 0.0° |
| C3 | C2 | C10 | H12 | 11.2° | 0.0° |
| C2 | C3 | N | H19 | 83.3° | 60.0° |
| C2 | C3 | N | H20 | 35.8° | 60.0° |
| C3 | N | C4 | H19 | 120.5° | 120.0° |
| C3 | N | C4 | H20 | 120.5° | 120.0° |
| C3 | N | C4 | C5 | 169.9° | 179.9° |
| N | C3 | H2 | H3 | 117.8° | 120.0° |
| C3 | N | C4 | H4 | 70.6° | 60.0° |
| C3 | N | C4 | H5 | 50.4° | 60.0° |
| C3 | N | H19 | H20 | 118.5° | 119.9° |
| N | C4 | C5 | H4 | 119.6° | 120.0° |
| N | C4 | C5 | H5 | 119.6° | 120.1° |
| N | C4 | C5 | C6 | 170.3° | 180.0° |
| C4 | N | C3 | H2 | 35.5° | 60.0° |
| C4 | N | C3 | H3 | 83.1° | 60.0° |
| N | C4 | H4 | H5 | 121.3° | 120.0° |
| N | C4 | C5 | H8 | 49.7° | 59.9° |
| N | C4 | C5 | H9 | 69.1° | 60.0° |
| C4 | N | H19 | H20 | 118.5° | 120.0° |
| C4 | C5 | C6 | H8 | 120.6° | 120.1° |
| C4 | C5 | C6 | H9 | 120.5° | 120.0° |
| C4 | C5 | C6 | C9 | 47.0° | 85.0° |
| C4 | C5 | C6 | N1 | 136.2° | 94.7° |
| C5 | C4 | H4 | H5 | 121.3° | 120.0° |
| C4 | C5 | H8 | H9 | 118.3° | 120.0° |
| C5 | C4 | N | H19 | 49.4° | 59.9° |
| C5 | C4 | N | H20 | 69.6° | 60.1° |
| C5 | C6 | C9 | N1 | 177.2° | 179.8° |
| C5 | C6 | C9 | C8 | 176.8° | 180.0° |
| C5 | C6 | N1 | C7 | 177.2° | 179.8° |
| C6 | C5 | C4 | H4 | 70.2° | 60.0° |
| C6 | C5 | C4 | H5 | 50.7° | 59.9° |
| C5 | C6 | N1 | H7 | 2.8° | 0.3° |
| C6 | C5 | H8 | H9 | 118.3° | 120.0° |
| C5 | C6 | C9 | H11 | 3.2° | 0.2° |
| C6 | C9 | C8 | H11 | 180.0° | 179.8° |
| C9 | C6 | N1 | C7 | 0.3° | 0.4° |
| C6 | C9 | C8 | C7 | 0.3° | 0.0° |
| C6 | C9 | C8 | H1 | 179.7° | 179.8° |
| C9 | C6 | N1 | H7 | 179.6° | 180.0° |
| C9 | C6 | C5 | H8 | 73.6° | 35.0° |
| C9 | C6 | C5 | H9 | 167.5° | 155.0° |
| N1 | C6 | C9 | C8 | 0.4° | 0.2° |
| C6 | N1 | C7 | H7 | 180.0° | 179.6° |
| C6 | N1 | C7 | C8 | 0.2° | 0.4° |
| N1 | C6 | C5 | H8 | 103.3° | 145.2° |
| N1 | C6 | C5 | H9 | 15.6° | 25.3° |
| C6 | N1 | C7 | H10 | 179.8° | 179.6° |
| N1 | C6 | C9 | H11 | 179.6° | 180.0° |
| C9 | C8 | C7 | N1 | 0.1° | 0.3° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C9 | C8 | C7 | H10 | 179.9° | 179.8° |
| N1 | C7 | C8 | H10 | 180.0° | 180.0° |
| N1 | C7 | C8 | H1 | 179.9° | 180.0° |
| C8 | C7 | N1 | H7 | 179.8° | 180.0° |
| C7 | C8 | C9 | H11 | 179.7° | 179.8° |
| H1 | C8 | C7 | H10 | 0.1° | 0.0° |
| H1 | C8 | C9 | H11 | 0.3° | 0.0° |
| H2 | C3 | N | H19 | 156.0° | 180.0° |
| H2 | C3 | N | H20 | 85.0° | 60.0° |
| H3 | C3 | N | H19 | 37.4° | 60.1° |
| H3 | C3 | N | H20 | 156.5° | 180.0° |
| H4 | C4 | C5 | H8 | 169.3° | 60.1° |
| H4 | C4 | C5 | H9 | 50.4° | 180.0° |
| H4 | C4 | N | H19 | 169.0° | 60.0° |
| H4 | C4 | N | H20 | 50.0° | 180.0° |
| H5 | C4 | C5 | H8 | 69.8° | 180.0° |
| H5 | C4 | C5 | H9 | 171.3° | 60.1° |
| H5 | C4 | N | H19 | 70.1° | 180.0° |
| H5 | C4 | N | H20 | 170.9° | 60.0° |
| H7 | N1 | C7 | H10 | 0.2° | 0.1° |
| H12 | C10 | C11 | H14 | 1.1° | 0.3° |
| H13 | C14 | C15 | H15 | 1.8° | 0.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H16 | C16 | C17 | H18 | 1.7° | 0.0° |
| H17 | C18 | C17 | H18 | 0.4° | 0.3° |
