RPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.42Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N1 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 114.9° | 120.0° |
| C | C1 | O | 121.8° | 120.0° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.7° | 119.8° |
| C4 | C3 | C2 | 121.3° | 121.0° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C4 | C3 | H11 | 119.4° | 119.5° |
| C4 | C5 | C6 | 123.3° | 121.9° |
| C4 | C5 | C17 | 118.9° | 119.5° |
| C5 | C4 | H1 | 119.6° | 120.1° |
| C3 | C2 | N | 117.6° | 119.7° |
| C3 | C2 | C18 | 119.6° | 120.7° |
| C2 | C3 | H11 | 119.4° | 119.5° |
| C2 | N | C1 | 129.0° | 120.0° |
| N | C2 | C18 | 122.7° | 119.7° |
| C2 | N | H13 | 115.5° | 120.0° |
| N | C1 | O | 123.2° | 120.0° |
| C1 | N | H13 | 115.5° | 120.0° |
| C5 | C6 | N1 | 124.2° | 120.3° |
| C6 | C5 | C17 | 117.8° | 118.6° |
| C5 | C6 | H2 | 117.9° | 119.8° |
| C6 | N1 | C7 | 117.5° | 122.9° |
| N1 | C6 | H2 | 117.9° | 119.9° |
| C5 | C17 | C18 | 118.4° | 119.7° |
| C5 | C17 | C8 | 117.9° | 118.2° |
| C2 | C18 | C17 | 121.1° | 119.4° |
| C2 | C18 | H12 | 119.4° | 120.3° |
| N1 | C7 | C8 | 125.0° | 121.6° |
| N1 | C7 | H3 | 117.5° | 119.2° |
| C18 | C17 | C8 | 123.7° | 122.1° |
| C17 | C18 | H12 | 119.5° | 120.3° |
| C17 | C8 | C7 | 117.5° | 118.4° |
| C17 | C8 | N2 | 118.3° | 120.8° |
| C7 | C8 | N2 | 124.0° | 120.8° |
| C8 | C7 | H3 | 117.5° | 119.2° |
| C8 | N2 | C9 | 127.9° | 120.0° |
| C8 | N2 | H10 | 116.0° | 120.0° |
| N2 | C9 | C10 | 114.7° | 120.0° |
| N2 | C9 | O1 | 123.6° | 120.0° |
| C9 | N2 | H10 | 116.1° | 120.0° |
| C10 | C9 | O1 | 121.6° | 120.0° |
| C9 | C10 | C11 | 111.7° | 109.4° |
| C9 | C10 | H4 | 108.9° | 109.4° |
| C9 | C10 | H5 | 108.9° | 109.5° |
| C10 | C11 | C16 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C11 | C10 | H4 | 108.9° | 109.4° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C16 | C11 | C12 | 118.8° | 120.1° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C11 | C16 | H9 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H8 | 119.6° | 120.0° |
| C16 | C15 | CL | 118.9° | 120.0° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C15 | C16 | H9 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C13 | C12 | H8 | 119.6° | 120.0° |
| CL | C15 | C14 | 119.3° | 120.0° |
| C15 | C14 | C13 | 118.6° | 120.0° |
| C15 | C14 | H7 | 120.7° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H7 | 120.7° | 120.0° |
| H4 | C10 | H5 | 109.4° | 109.6° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C2 | 163.0° | 175.3° |
| C | C1 | N | O | 178.5° | 180.0° |
| C | C1 | N | H13 | 17.0° | 4.8° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | N | 174.5° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C17 | 0.8° | 0.1° |
| C4 | C3 | C2 | C18 | 2.1° | 0.1° |
| C5 | C4 | C3 | C2 | 1.0° | 0.1° |
| C4 | C5 | C6 | C17 | 179.1° | 180.0° |
| C4 | C5 | C6 | N1 | 178.4° | 180.0° |
| C4 | C5 | C17 | C18 | 1.5° | 0.0° |
| C4 | C5 | C17 | C8 | 177.8° | 180.0° |
| C4 | C5 | C6 | H2 | 1.6° | 0.1° |
| C5 | C4 | C3 | H11 | 179.0° | 180.0° |
| C3 | C2 | N | C18 | 176.4° | 179.9° |
| C3 | C2 | N | C1 | 179.9° | 144.9° |
| C3 | C2 | C18 | C17 | 1.3° | 0.0° |
| C2 | C3 | C4 | H1 | 179.0° | 180.0° |
| C3 | C2 | C18 | H12 | 178.7° | 180.0° |
| C3 | C2 | N | H13 | 0.1° | 35.2° |
| C2 | N | C1 | H13 | 180.0° | 179.9° |
| C2 | N | C1 | O | 15.5° | 4.7° |
| N | C2 | C18 | C17 | 175.0° | 179.9° |
| N | C2 | C3 | H11 | 5.5° | 0.1° |
| N | C2 | C18 | H12 | 5.0° | 0.1° |
| C1 | N | C2 | C18 | 3.4° | 35.0° |
| N | C1 | C | H14 | 178.5° | 0.0° |
| N | C1 | C | H15 | 61.5° | 120.0° |
| N | C1 | C | H16 | 58.5° | 120.0° |
| C5 | C6 | N1 | H2 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 0.0° | 0.0° |
| C6 | C5 | C17 | C18 | 179.4° | 180.0° |
| C6 | C5 | C17 | C8 | 1.3° | 0.0° |
| C6 | C5 | C4 | H1 | 0.1° | 0.1° |
| N1 | C6 | C5 | C17 | 0.6° | 0.0° |
| C6 | N1 | C7 | C8 | 0.1° | 0.1° |
| C6 | N1 | C7 | H3 | 179.9° | 180.0° |
| C5 | C17 | C18 | C2 | 0.4° | 0.0° |
| C5 | C17 | C18 | C8 | 179.3° | 180.0° |
| C5 | C17 | C8 | C7 | 1.4° | 0.1° |
| C5 | C17 | C8 | N2 | 174.3° | 180.0° |
| C17 | C5 | C4 | H1 | 179.1° | 179.9° |
| C17 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C17 | C18 | H12 | 179.6° | 180.0° |
| C2 | C18 | C17 | H12 | 180.0° | 180.0° |
| C2 | C18 | C17 | C8 | 178.9° | 180.0° |
| C18 | C2 | C3 | H11 | 177.9° | 180.0° |
| C18 | C2 | N | H13 | 176.5° | 144.9° |
| O | C1 | N | H13 | 164.5° | 175.2° |
| O | C1 | C | H14 | 0.0° | 180.0° |
| O | C1 | C | H15 | 120.0° | 60.0° |
| O | C1 | C | H16 | 120.0° | 60.0° |
| N1 | C7 | C8 | C17 | 0.8° | 0.1° |
| N1 | C7 | C8 | H3 | 180.0° | 179.9° |
| N1 | C7 | C8 | N2 | 174.6° | 179.9° |
| C7 | N1 | C6 | H2 | 180.0° | 179.9° |
| C18 | C17 | C8 | C7 | 179.3° | 179.9° |
| C18 | C17 | C8 | N2 | 5.0° | 0.0° |
| C17 | C8 | C7 | N2 | 175.4° | 179.9° |
| C17 | C8 | N2 | C9 | 92.4° | 155.2° |
| C17 | C8 | C7 | H3 | 179.2° | 180.0° |
| C17 | C8 | N2 | H10 | 87.6° | 24.8° |
| C8 | C17 | C18 | H12 | 1.2° | 0.0° |
| C7 | C8 | N2 | C9 | 82.9° | 24.7° |
| C7 | C8 | N2 | H10 | 97.0° | 155.3° |
| C8 | N2 | C9 | H10 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 175.2° | 174.5° |
| C8 | N2 | C9 | O1 | 3.9° | 5.6° |
| N2 | C8 | C7 | H3 | 5.4° | 0.0° |
| N2 | C9 | C10 | O1 | 179.1° | 180.0° |
| N2 | C9 | C10 | C11 | 163.8° | 180.0° |
| N2 | C9 | C10 | H4 | 75.8° | 60.1° |
| N2 | C9 | C10 | H5 | 43.5° | 60.0° |
| C9 | C10 | C11 | H4 | 120.3° | 119.9° |
| C9 | C10 | C11 | H5 | 120.4° | 120.0° |
| C9 | C10 | C11 | C16 | 83.5° | 90.0° |
| C9 | C10 | C11 | C12 | 90.8° | 90.0° |
| C9 | C10 | H4 | H5 | 119.0° | 120.1° |
| C10 | C9 | N2 | H10 | 4.7° | 5.6° |
| O1 | C9 | C10 | C11 | 15.3° | 0.1° |
| O1 | C9 | C10 | H4 | 105.0° | 120.0° |
| O1 | C9 | C10 | H5 | 135.7° | 119.9° |
| O1 | C9 | N2 | H10 | 176.1° | 174.4° |
| C10 | C11 | C16 | C12 | 174.4° | 180.0° |
| C10 | C11 | C16 | C15 | 171.3° | 179.8° |
| C10 | C11 | C12 | C13 | 171.4° | 180.0° |
| C11 | C10 | H4 | H5 | 119.0° | 120.0° |
| C10 | C11 | C12 | H8 | 8.7° | 0.0° |
| C10 | C11 | C16 | H9 | 8.7° | 0.3° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 3.0° | 0.0° |
| C11 | C16 | C15 | CL | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.7° | 0.5° |
| C16 | C11 | C10 | H4 | 156.2° | 150.0° |
| C16 | C11 | C10 | H5 | 36.9° | 30.0° |
| C16 | C11 | C12 | H8 | 177.0° | 180.0° |
| C12 | C11 | C16 | C15 | 3.1° | 0.2° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C11 | C10 | H4 | 29.6° | 29.9° |
| C12 | C11 | C10 | H5 | 148.9° | 150.0° |
| C11 | C12 | C13 | H6 | 179.6° | 179.7° |
| C12 | C11 | C16 | H9 | 176.9° | 179.8° |
| C16 | C15 | CL | C14 | 179.4° | 179.5° |
| C16 | C15 | C14 | C13 | 1.8° | 0.5° |
| C16 | C15 | C14 | H7 | 178.2° | 179.5° |
| C12 | C13 | C14 | C15 | 1.9° | 0.2° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | H7 | 178.1° | 179.8° |
| CL | C15 | C14 | C13 | 177.6° | 180.0° |
| CL | C15 | C14 | H7 | 2.4° | 0.0° |
| CL | C15 | C16 | H9 | 0.1° | 0.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 178.0° | 180.0° |
| C14 | C15 | C16 | H9 | 179.3° | 179.5° |
| C14 | C13 | C12 | H8 | 179.5° | 180.0° |
| H1 | C4 | C3 | H11 | 1.0° | 0.1° |
| H6 | C13 | C14 | H7 | 1.9° | 0.1° |
| H6 | C13 | C12 | H8 | 0.5° | 0.3° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
