RKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.39Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C2 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| 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 | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | O | 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 | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 121.1° | 119.8° |
| C4 | C3 | C2 | 121.6° | 121.0° |
| C3 | C4 | H1 | 119.5° | 120.1° |
| C4 | C3 | H11 | 119.2° | 119.5° |
| C4 | C5 | C6 | 123.2° | 121.9° |
| C4 | C5 | C17 | 119.0° | 119.5° |
| C5 | C4 | H1 | 119.4° | 120.1° |
| C3 | C2 | N | 120.9° | 119.7° |
| C3 | C2 | C18 | 118.1° | 120.7° |
| C2 | C3 | H11 | 119.2° | 119.5° |
| C5 | C6 | N1 | 124.3° | 120.3° |
| C6 | C5 | C17 | 117.8° | 118.6° |
| C5 | C6 | H2 | 117.9° | 119.9° |
| C6 | N1 | C7 | 117.5° | 122.8° |
| N1 | C6 | H2 | 117.9° | 119.9° |
| C5 | C17 | C18 | 118.4° | 119.7° |
| C5 | C17 | C8 | 117.9° | 118.2° |
| C2 | N | C | 121.1° | 120.0° |
| C2 | N | C1 | 121.4° | 120.0° |
| N | C2 | C18 | 121.0° | 119.7° |
| C | N | C1 | 116.1° | 120.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.4° | 109.5° |
| N | C | H18 | 109.4° | 109.5° |
| N | C1 | H13 | 109.5° | 109.5° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| C2 | C18 | C17 | 121.7° | 119.3° |
| C2 | C18 | H12 | 119.2° | 120.3° |
| N1 | C7 | C8 | 124.9° | 121.6° |
| N1 | C7 | H3 | 117.5° | 119.2° |
| C18 | C17 | C8 | 123.7° | 122.1° |
| C17 | C18 | H12 | 119.1° | 120.4° |
| C17 | C8 | C7 | 117.6° | 118.5° |
| C17 | C8 | N2 | 118.7° | 120.8° |
| C7 | C8 | N2 | 123.6° | 120.8° |
| C8 | C7 | H3 | 117.5° | 119.2° |
| C8 | N2 | C9 | 127.6° | 120.0° |
| C8 | N2 | H10 | 116.2° | 120.0° |
| N2 | C9 | C10 | 114.7° | 120.0° |
| N2 | C9 | O | 123.5° | 120.0° |
| C9 | N2 | H10 | 116.2° | 120.0° |
| C10 | C9 | O | 121.9° | 120.0° |
| C9 | C10 | C11 | 112.1° | 109.5° |
| C9 | C10 | H4 | 108.8° | 109.5° |
| C9 | C10 | H5 | 108.8° | 109.5° |
| C10 | C11 | C16 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C11 | C10 | H4 | 108.8° | 109.5° |
| C11 | C10 | H5 | 108.8° | 109.4° |
| C16 | C11 | C12 | 118.8° | 120.0° |
| C11 | C16 | C15 | 119.6° | 120.0° |
| C11 | C16 | H9 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H8 | 119.6° | 120.0° |
| C16 | C15 | CL | 118.9° | 120.0° |
| C16 | C15 | C14 | 121.8° | 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 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.4° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C17 | 0.6° | 0.0° |
| C4 | C3 | C2 | N | 177.5° | 180.0° |
| C4 | C3 | C2 | C18 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C17 | 179.3° | 180.0° |
| C4 | C5 | C6 | N1 | 178.7° | 180.0° |
| C4 | C5 | C17 | C18 | 0.6° | 0.0° |
| C4 | C5 | C17 | C8 | 178.3° | 180.0° |
| C4 | C5 | C6 | H2 | 1.3° | 0.1° |
| C5 | C4 | C3 | H11 | 179.9° | 179.9° |
| C3 | C2 | N | C18 | 178.3° | 180.0° |
| C3 | C2 | N | C | 22.8° | 5.1° |
| C3 | C2 | N | C1 | 171.0° | 175.0° |
| C3 | C2 | C18 | C17 | 0.8° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C18 | H12 | 179.2° | 179.9° |
| C5 | C6 | N1 | H2 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 0.2° | 0.0° |
| C6 | C5 | C17 | C18 | 180.0° | 180.0° |
| C6 | C5 | C17 | C8 | 1.0° | 0.0° |
| C6 | C5 | C4 | H1 | 0.0° | 0.0° |
| N1 | C6 | C5 | C17 | 0.6° | 0.0° |
| C6 | N1 | C7 | C8 | 0.5° | 0.0° |
| C6 | N1 | C7 | H3 | 179.5° | 180.0° |
| C5 | C17 | C18 | C2 | 0.1° | 0.0° |
| C5 | C17 | C18 | C8 | 178.9° | 180.0° |
| C5 | C17 | C8 | C7 | 0.8° | 0.1° |
| C5 | C17 | C8 | N2 | 175.7° | 180.0° |
| C17 | C5 | C4 | H1 | 179.4° | 180.0° |
| C17 | C5 | C6 | H2 | 179.4° | 179.9° |
| C5 | C17 | C18 | H12 | 179.9° | 179.9° |
| C2 | N | C | C1 | 166.8° | 180.0° |
| N | C2 | C18 | C17 | 177.6° | 180.0° |
| N | C2 | C3 | H11 | 2.5° | 0.0° |
| N | C2 | C18 | H12 | 2.4° | 0.1° |
| C2 | N | C1 | H13 | 180.0° | 90.0° |
| C2 | N | C1 | H14 | 60.0° | 150.0° |
| C2 | N | C1 | H15 | 60.0° | 29.9° |
| C2 | N | C | H16 | 180.0° | 5.0° |
| C2 | N | C | H17 | 60.0° | 114.9° |
| C2 | N | C | H18 | 60.0° | 125.1° |
| C | N | C2 | C18 | 158.9° | 174.9° |
| C | N | C1 | H13 | 13.2° | 90.0° |
| C | N | C1 | H14 | 133.2° | 30.0° |
| C | N | C1 | H15 | 106.8° | 150.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C1 | N | C2 | C18 | 7.3° | 5.0° |
| N | C1 | H13 | H14 | 120.0° | 120.0° |
| N | C1 | H13 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | N | C | H16 | 13.2° | 175.0° |
| C1 | N | C | H17 | 106.8° | 65.0° |
| C1 | N | C | H18 | 133.2° | 55.0° |
| C2 | C18 | C17 | H12 | 180.0° | 179.9° |
| C2 | C18 | C17 | C8 | 179.0° | 180.0° |
| C18 | C2 | C3 | H11 | 179.2° | 180.0° |
| N1 | C7 | C8 | C17 | 0.0° | 0.1° |
| N1 | C7 | C8 | H3 | 180.0° | 179.9° |
| N1 | C7 | C8 | N2 | 176.3° | 180.0° |
| C7 | N1 | C6 | H2 | 179.8° | 179.9° |
| C18 | C17 | C8 | C7 | 179.7° | 180.0° |
| C18 | C17 | C8 | N2 | 3.2° | 0.0° |
| C17 | C8 | C7 | N2 | 176.3° | 180.0° |
| C17 | C8 | N2 | C9 | 100.7° | 145.4° |
| C17 | C8 | C7 | H3 | 180.0° | 180.0° |
| C17 | C8 | N2 | H10 | 79.3° | 34.5° |
| C8 | C17 | C18 | H12 | 1.0° | 0.1° |
| C7 | C8 | N2 | C9 | 75.5° | 34.6° |
| C7 | C8 | N2 | H10 | 104.5° | 145.4° |
| C8 | N2 | C9 | H10 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 178.7° | 175.6° |
| C8 | N2 | C9 | O | 1.4° | 4.4° |
| N2 | C8 | C7 | H3 | 3.7° | 0.0° |
| N2 | C9 | C10 | O | 179.8° | 180.0° |
| N2 | C9 | C10 | C11 | 164.2° | 180.0° |
| N2 | C9 | C10 | H4 | 75.4° | 60.0° |
| N2 | C9 | C10 | H5 | 43.8° | 60.0° |
| C9 | C10 | C11 | H4 | 120.4° | 120.0° |
| C9 | C10 | C11 | H5 | 120.4° | 120.0° |
| C9 | C10 | C11 | C16 | 84.3° | 90.0° |
| C9 | C10 | C11 | C12 | 90.3° | 89.9° |
| C9 | C10 | H4 | H5 | 118.8° | 120.0° |
| C10 | C9 | N2 | H10 | 1.3° | 4.4° |
| O | C9 | C10 | C11 | 16.0° | 0.0° |
| O | C9 | C10 | H4 | 104.4° | 120.0° |
| O | C9 | C10 | H5 | 136.3° | 120.0° |
| O | C9 | N2 | H10 | 178.6° | 175.6° |
| C10 | C11 | C16 | C12 | 174.7° | 179.9° |
| C10 | C11 | C16 | C15 | 171.9° | 179.8° |
| C10 | C11 | C12 | C13 | 172.7° | 179.9° |
| C11 | C10 | H4 | H5 | 118.8° | 119.9° |
| C10 | C11 | C12 | H8 | 7.3° | 0.1° |
| C10 | C11 | C16 | H9 | 8.1° | 0.1° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 2.0° | 0.1° |
| C11 | C16 | C15 | CL | 179.0° | 180.0° |
| C11 | C16 | C15 | C14 | 1.2° | 0.5° |
| C16 | C11 | C10 | H4 | 155.3° | 150.0° |
| C16 | C11 | C10 | H5 | 36.1° | 30.1° |
| C16 | C11 | C12 | H8 | 178.0° | 180.0° |
| C12 | C11 | C16 | C15 | 2.8° | 0.3° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C11 | C10 | H4 | 30.1° | 30.1° |
| C12 | C11 | C10 | H5 | 149.3° | 150.0° |
| C11 | C12 | C13 | H6 | 179.5° | 179.7° |
| C12 | C11 | C16 | H9 | 177.2° | 179.7° |
| C16 | C15 | CL | C14 | 179.7° | 179.5° |
| C16 | C15 | C14 | C13 | 1.2° | 0.5° |
| C16 | C15 | C14 | H7 | 178.7° | 179.5° |
| C12 | C13 | C14 | C15 | 2.1° | 0.3° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | H7 | 177.9° | 179.8° |
| CL | C15 | C14 | C13 | 178.5° | 180.0° |
| CL | C15 | C14 | H7 | 1.5° | 0.0° |
| CL | C15 | C16 | H9 | 0.9° | 0.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 177.9° | 179.9° |
| C14 | C15 | C16 | H9 | 178.8° | 179.5° |
| C14 | C13 | C12 | H8 | 179.5° | 180.0° |
| H1 | C4 | C3 | H11 | 0.1° | 0.0° |
| H6 | C13 | C14 | H7 | 2.1° | 0.1° |
| H6 | C13 | C12 | H8 | 0.5° | 0.4° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
