R6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| C10 | N1 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | C7 | sing | 1.53Å | 1.54Å | |
| N1 | C5 | sing | 1.39Å | 1.38Å | |
| C7 | C4 | sing | 1.51Å | 1.54Å | |
| C7 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | doub | 1.35Å | 1.30Å | |
| C22 | C23 | sing | 1.46Å | 1.51Å | |
| C23 | O2 | doub | 1.22Å | 1.23Å | |
| C23 | O1 | sing | 1.35Å | 1.24Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| O1 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | N1 | 112.7° | 109.5° |
| C12 | C10 | C11 | 114.1° | 109.4° |
| C12 | C10 | H8 | 106.8° | 109.5° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.4° | 109.5° |
| C9 | C8 | C7 | 112.2° | 107.9° |
| C8 | C9 | N1 | 111.5° | 108.6° |
| C9 | C8 | H5 | 108.8° | 109.8° |
| C9 | C8 | H4 | 108.8° | 109.8° |
| C8 | C9 | H6 | 109.0° | 109.6° |
| C8 | C9 | H7 | 109.0° | 109.6° |
| C8 | C7 | C13 | 106.9° | 109.4° |
| C8 | C7 | C4 | 110.0° | 109.7° |
| C8 | C7 | C14 | 109.7° | 109.5° |
| C7 | C8 | H5 | 108.8° | 109.8° |
| C7 | C8 | H4 | 108.8° | 109.8° |
| C9 | N1 | C10 | 118.3° | 111.0° |
| C9 | N1 | C5 | 121.9° | 113.2° |
| N1 | C9 | H6 | 109.0° | 109.6° |
| N1 | C9 | H7 | 109.0° | 109.6° |
| N1 | C10 | C11 | 108.8° | 109.5° |
| C10 | N1 | C5 | 119.5° | 111.0° |
| N1 | C10 | H8 | 107.2° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C11 | C10 | H8 | 106.9° | 109.5° |
| C13 | C7 | C4 | 111.3° | 109.4° |
| C13 | C7 | C14 | 107.8° | 109.4° |
| C7 | C13 | H15 | 109.5° | 109.5° |
| C7 | C13 | H16 | 109.5° | 109.4° |
| C7 | C13 | H17 | 109.5° | 109.5° |
| N1 | C5 | C4 | 119.7° | 122.8° |
| N1 | C5 | C6 | 120.5° | 117.5° |
| C4 | C7 | C14 | 111.0° | 109.4° |
| C7 | C4 | C5 | 122.5° | 122.0° |
| C7 | C4 | C3 | 119.1° | 118.0° |
| C7 | C14 | H19 | 109.5° | 109.4° |
| C7 | C14 | H20 | 109.5° | 109.5° |
| C7 | C14 | H18 | 109.4° | 109.5° |
| C4 | C5 | C6 | 119.8° | 119.6° |
| C5 | C4 | C3 | 118.3° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.6° |
| C5 | C6 | H3 | 119.8° | 119.7° |
| C4 | C3 | C2 | 122.5° | 120.4° |
| C4 | C3 | H2 | 118.8° | 119.9° |
| C6 | C1 | C2 | 120.9° | 119.8° |
| C1 | C6 | H3 | 119.8° | 119.7° |
| C6 | C1 | H1 | 119.5° | 120.1° |
| C3 | C2 | C1 | 118.0° | 119.6° |
| C3 | C2 | C15 | 120.2° | 120.2° |
| C2 | C3 | H2 | 118.7° | 119.8° |
| C1 | C2 | C15 | 121.8° | 120.2° |
| C2 | C1 | H1 | 119.6° | 120.1° |
| C2 | C15 | C16 | 120.1° | 120.0° |
| C2 | C15 | C20 | 122.8° | 120.0° |
| C16 | C15 | C20 | 117.1° | 120.1° |
| C15 | C16 | C17 | 121.6° | 120.1° |
| C15 | C16 | H21 | 119.2° | 120.0° |
| C15 | C20 | C19 | 121.1° | 120.1° |
| C15 | C20 | H24 | 119.4° | 119.9° |
| C16 | C17 | C18 | 121.7° | 119.9° |
| C17 | C16 | H21 | 119.2° | 120.0° |
| C16 | C17 | H22 | 119.2° | 120.0° |
| C20 | C19 | C18 | 121.4° | 119.9° |
| C20 | C19 | H23 | 119.3° | 120.0° |
| C19 | C20 | H24 | 119.4° | 120.0° |
| C17 | C18 | C19 | 117.1° | 120.0° |
| C17 | C18 | C21 | 118.3° | 120.0° |
| C18 | C17 | H22 | 119.2° | 120.1° |
| C19 | C18 | C21 | 124.6° | 120.0° |
| C18 | C19 | H23 | 119.3° | 120.1° |
| C18 | C21 | C22 | 128.8° | 120.0° |
| C18 | C21 | H25 | 115.6° | 120.0° |
| C21 | C22 | C23 | 123.0° | 120.0° |
| C22 | C21 | H25 | 115.6° | 120.0° |
| C21 | C22 | H26 | 118.5° | 120.0° |
| C22 | C23 | O2 | 117.2° | 120.0° |
| C22 | C23 | O1 | 118.9° | 120.0° |
| C23 | C22 | H26 | 118.5° | 120.0° |
| O2 | C23 | O1 | 124.0° | 120.0° |
| C23 | O1 | H27 | 109.5° | 114.0° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H18 | 109.5° | 109.5° |
| H20 | C14 | H18 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H9 | 109.5° | 109.4° |
| H11 | C11 | H9 | 109.5° | 109.5° |
| H5 | C8 | H4 | 109.5° | 109.8° |
| H6 | C9 | H7 | 109.5° | 109.8° |
| H14 | C12 | H12 | 109.4° | 109.4° |
| H14 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | N1 | C9 | 45.8° | 60.0° |
| C12 | C10 | N1 | C11 | 127.6° | 120.0° |
| C12 | C10 | N1 | H8 | 117.1° | 120.0° |
| C12 | C10 | C11 | H8 | 117.8° | 120.0° |
| C12 | C10 | N1 | C5 | 140.2° | 66.7° |
| C12 | C10 | C11 | H10 | 180.0° | 54.4° |
| C12 | C10 | C11 | H11 | 60.0° | 65.6° |
| C12 | C10 | C11 | H9 | 60.0° | 174.4° |
| C10 | C12 | H14 | H12 | 120.0° | 120.0° |
| C10 | C12 | H14 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C9 | C8 | C7 | H5 | 120.4° | 119.6° |
| C9 | C8 | C7 | H4 | 120.4° | 119.6° |
| C8 | C9 | N1 | H6 | 120.3° | 119.7° |
| C8 | C9 | N1 | H7 | 120.3° | 119.7° |
| C8 | C9 | N1 | C10 | 151.1° | 179.2° |
| C9 | C8 | C7 | C13 | 165.6° | 167.3° |
| C8 | C9 | N1 | C5 | 35.0° | 53.7° |
| C9 | C8 | C7 | C4 | 44.6° | 47.3° |
| C9 | C8 | C7 | C14 | 77.8° | 72.8° |
| C9 | C8 | H5 | H4 | 118.8° | 120.8° |
| C8 | C9 | H6 | H7 | 119.1° | 120.4° |
| C7 | C8 | C9 | N1 | 54.3° | 68.2° |
| C8 | C7 | C13 | C4 | 120.2° | 120.2° |
| C8 | C7 | C13 | C14 | 117.9° | 119.9° |
| C8 | C7 | C4 | C14 | 121.6° | 120.1° |
| C8 | C7 | C4 | C5 | 16.3° | 15.9° |
| C8 | C7 | C4 | C3 | 161.9° | 164.5° |
| C8 | C7 | C14 | H19 | 180.0° | 60.2° |
| C8 | C7 | C14 | H20 | 60.0° | 59.8° |
| C8 | C7 | C14 | H18 | 60.0° | 179.8° |
| C7 | C8 | H5 | H4 | 118.8° | 120.7° |
| C7 | C8 | C9 | H6 | 174.6° | 172.1° |
| C7 | C8 | C9 | H7 | 66.0° | 51.5° |
| C8 | C7 | C13 | H15 | 180.0° | 179.8° |
| C8 | C7 | C13 | H16 | 60.0° | 59.8° |
| C8 | C7 | C13 | H17 | 60.0° | 60.1° |
| C9 | N1 | C10 | C5 | 174.0° | 126.8° |
| C9 | N1 | C10 | C11 | 81.7° | 59.9° |
| C9 | N1 | C5 | C4 | 5.7° | 20.8° |
| C9 | N1 | C5 | C6 | 172.5° | 159.7° |
| N1 | C9 | C8 | H5 | 174.7° | 51.4° |
| N1 | C9 | C8 | H4 | 66.1° | 172.2° |
| N1 | C9 | H6 | H7 | 119.1° | 120.4° |
| C9 | N1 | C10 | H8 | 163.0° | 179.9° |
| N1 | C10 | C11 | H8 | 115.4° | 120.0° |
| C10 | N1 | C5 | C4 | 179.4° | 146.3° |
| C10 | N1 | C5 | C6 | 1.2° | 34.2° |
| N1 | C10 | C11 | H10 | 53.3° | 65.5° |
| N1 | C10 | C11 | H11 | 173.2° | 174.4° |
| N1 | C10 | C11 | H9 | 66.8° | 54.4° |
| C10 | N1 | C9 | H6 | 30.8° | 61.1° |
| C10 | N1 | C9 | H7 | 88.6° | 59.4° |
| N1 | C10 | C12 | H14 | 180.0° | 60.1° |
| N1 | C10 | C12 | H12 | 60.0° | 180.0° |
| N1 | C10 | C12 | H13 | 60.0° | 60.0° |
| C11 | C10 | N1 | C5 | 92.2° | 173.3° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H9 | 120.0° | 120.0° |
| C10 | C11 | H11 | H9 | 120.0° | 120.0° |
| C11 | C10 | C12 | H14 | 55.3° | 180.0° |
| C11 | C10 | C12 | H12 | 175.3° | 60.0° |
| C11 | C10 | C12 | H13 | 64.7° | 60.0° |
| C13 | C7 | C4 | C14 | 120.1° | 119.9° |
| C13 | C7 | C4 | C5 | 134.6° | 136.0° |
| C13 | C7 | C4 | C3 | 43.6° | 44.5° |
| C13 | C7 | C14 | H19 | 63.9° | 179.9° |
| C13 | C7 | C14 | H20 | 176.1° | 60.1° |
| C13 | C7 | C14 | H18 | 56.1° | 59.9° |
| C13 | C7 | C8 | H5 | 74.1° | 47.7° |
| C13 | C7 | C8 | H4 | 45.1° | 73.1° |
| C7 | C13 | H15 | H16 | 120.0° | 120.0° |
| C7 | C13 | H15 | H17 | 120.0° | 120.1° |
| C7 | C13 | H16 | H17 | 120.0° | 120.0° |
| N1 | C5 | C4 | C7 | 3.8° | 1.3° |
| N1 | C5 | C4 | C6 | 178.2° | 179.5° |
| N1 | C5 | C4 | C3 | 178.0° | 179.1° |
| N1 | C5 | C6 | C1 | 176.9° | 179.2° |
| N1 | C5 | C6 | H3 | 3.1° | 0.8° |
| C5 | N1 | C9 | H6 | 155.3° | 173.4° |
| C5 | N1 | C9 | H7 | 85.3° | 66.1° |
| C5 | N1 | C10 | H8 | 23.1° | 53.3° |
| C7 | C4 | C5 | C3 | 178.2° | 179.5° |
| C7 | C4 | C5 | C6 | 178.0° | 179.2° |
| C7 | C4 | C3 | C2 | 177.8° | 179.3° |
| C4 | C7 | C14 | H19 | 58.2° | 60.0° |
| C4 | C7 | C14 | H20 | 61.8° | 180.0° |
| C4 | C7 | C14 | H18 | 178.2° | 59.9° |
| C4 | C7 | C8 | H5 | 164.9° | 72.3° |
| C4 | C7 | C8 | H4 | 75.8° | 166.9° |
| C4 | C7 | C13 | H15 | 59.8° | 60.0° |
| C4 | C7 | C13 | H16 | 179.9° | 180.0° |
| C4 | C7 | C13 | H17 | 60.2° | 60.0° |
| C7 | C4 | C3 | H2 | 2.2° | 0.7° |
| C14 | C7 | C4 | C5 | 105.2° | 104.1° |
| C14 | C7 | C4 | C3 | 76.5° | 75.4° |
| C7 | C14 | H19 | H20 | 120.0° | 120.0° |
| C7 | C14 | H19 | H18 | 120.0° | 120.0° |
| C7 | C14 | H20 | H18 | 120.0° | 120.0° |
| C14 | C7 | C8 | H5 | 42.6° | 167.6° |
| C14 | C7 | C8 | H4 | 161.8° | 46.8° |
| C14 | C7 | C13 | H15 | 62.1° | 59.9° |
| C14 | C7 | C13 | H16 | 57.9° | 60.1° |
| C14 | C7 | C13 | H17 | 177.9° | 179.9° |
| C4 | C5 | C6 | C1 | 1.3° | 0.3° |
| C5 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | C5 | C6 | H3 | 178.6° | 179.7° |
| C5 | C4 | C3 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 0.3° | 0.4° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.6° | 0.0° |
| C5 | C6 | C1 | H1 | 177.3° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | C15 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 2.8° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C15 | 179.7° | 179.9° |
| C3 | C2 | C1 | C15 | 177.5° | 180.0° |
| C3 | C2 | C15 | C16 | 14.0° | 180.0° |
| C3 | C2 | C15 | C20 | 166.1° | 0.2° |
| C3 | C2 | C1 | H1 | 177.2° | 179.8° |
| C1 | C2 | C15 | C16 | 163.4° | 0.0° |
| C1 | C2 | C15 | C20 | 16.5° | 179.8° |
| C2 | C1 | C6 | H3 | 177.3° | 179.9° |
| C1 | C2 | C3 | H2 | 178.3° | 180.0° |
| C2 | C15 | C16 | C20 | 179.9° | 179.7° |
| C2 | C15 | C16 | C17 | 177.4° | 179.9° |
| C2 | C15 | C20 | C19 | 177.4° | 179.7° |
| C15 | C2 | C3 | H2 | 0.7° | 0.0° |
| C15 | C2 | C1 | H1 | 0.3° | 0.2° |
| C2 | C15 | C16 | H21 | 2.6° | 0.0° |
| C2 | C15 | C20 | H24 | 2.6° | 0.0° |
| C15 | C16 | C17 | H21 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 2.5° | 0.5° |
| C15 | C16 | C17 | C18 | 1.6° | 0.1° |
| C15 | C16 | C17 | H22 | 178.4° | 179.9° |
| C16 | C15 | C20 | H24 | 177.5° | 179.7° |
| C20 | C15 | C16 | C17 | 2.5° | 0.3° |
| C15 | C20 | C19 | H24 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 1.6° | 0.5° |
| C20 | C15 | C16 | H21 | 177.5° | 179.8° |
| C15 | C20 | C19 | H23 | 178.4° | 179.7° |
| C16 | C17 | C18 | H22 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | C21 | 178.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.2° |
| C20 | C19 | C18 | H23 | 180.0° | 179.8° |
| C20 | C19 | C18 | C21 | 178.7° | 179.8° |
| C17 | C18 | C19 | C21 | 179.2° | 180.0° |
| C17 | C18 | C21 | C22 | 143.6° | 180.0° |
| C18 | C17 | C16 | H21 | 178.4° | 180.0° |
| C17 | C18 | C19 | H23 | 179.5° | 180.0° |
| C17 | C18 | C21 | H25 | 36.4° | 0.1° |
| C19 | C18 | C21 | C22 | 37.2° | 0.0° |
| C19 | C18 | C17 | H22 | 179.5° | 180.0° |
| C18 | C19 | C20 | H24 | 178.4° | 179.8° |
| C19 | C18 | C21 | H25 | 142.8° | 180.0° |
| C18 | C21 | C22 | H25 | 180.0° | 180.0° |
| C18 | C21 | C22 | C23 | 170.1° | 180.0° |
| C21 | C18 | C17 | H22 | 1.2° | 0.1° |
| C21 | C18 | C19 | H23 | 1.3° | 0.0° |
| C18 | C21 | C22 | H26 | 9.8° | 0.0° |
| C21 | C22 | C23 | H26 | 180.0° | 179.9° |
| C21 | C22 | C23 | O2 | 129.6° | 0.0° |
| C21 | C22 | C23 | O1 | 48.9° | 180.0° |
| C22 | C23 | O2 | O1 | 178.3° | 180.0° |
| C23 | C22 | C21 | H25 | 9.9° | 0.0° |
| C22 | C23 | O1 | H27 | 178.3° | 180.0° |
| O2 | C23 | C22 | H26 | 50.5° | 179.9° |
| O2 | C23 | O1 | H27 | 0.0° | 0.0° |
| O1 | C23 | C22 | H26 | 131.1° | 0.0° |
| H19 | C14 | H20 | H18 | 120.0° | 120.0° |
| H3 | C6 | C1 | H1 | 2.7° | 0.0° |
| H10 | C11 | H11 | H9 | 120.0° | 120.0° |
| H10 | C11 | C10 | H8 | 62.2° | 174.4° |
| H11 | C11 | C10 | H8 | 57.8° | 54.4° |
| H9 | C11 | C10 | H8 | 177.8° | 65.6° |
| H5 | C8 | C9 | H6 | 65.0° | 68.4° |
| H5 | C8 | C9 | H7 | 54.4° | 171.1° |
| H4 | C8 | C9 | H6 | 54.2° | 52.5° |
| H4 | C8 | C9 | H7 | 173.6° | 68.1° |
| H8 | C10 | C12 | H14 | 62.6° | 60.0° |
| H8 | C10 | C12 | H12 | 57.4° | 59.9° |
| H8 | C10 | C12 | H13 | 177.3° | 180.0° |
| H14 | C12 | H12 | H13 | 120.0° | 120.0° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H21 | C16 | C17 | H22 | 1.6° | 0.0° |
| H23 | C19 | C20 | H24 | 1.6° | 0.0° |
| H25 | C21 | C22 | H26 | 170.2° | 179.9° |
