R8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.51Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.35Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.40Å | 1.35Å | Aromatic |
| C12 | N | doub | 1.34Å | 1.40Å | Aromatic |
| C17 | O7 | doub | 1.22Å | 1.26Å | |
| C17 | O6 | sing | 1.35Å | 1.29Å | |
| C8 | N | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O3 | sing | 1.43Å | 1.47Å | |
| O4 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| O3 | C2 | sing | 1.43Å | 1.43Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.40Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| O5 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C11 | 114.8° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.7° |
| C13 | C14 | H2 | 120.2° | 119.7° |
| C14 | C13 | H3 | 122.6° | 120.0° |
| C13 | C11 | C10 | 124.0° | 121.1° |
| C13 | C11 | C12 | 124.0° | 119.9° |
| C11 | C13 | H3 | 122.6° | 120.0° |
| C14 | C15 | C17 | 127.9° | 119.7° |
| C14 | C15 | C16 | 125.5° | 120.5° |
| C15 | C14 | H2 | 120.2° | 119.6° |
| C11 | C10 | C9 | 118.2° | 118.2° |
| C10 | C11 | C12 | 112.0° | 118.9° |
| C11 | C10 | H4 | 120.9° | 120.9° |
| C10 | C9 | C8 | 127.3° | 119.9° |
| C9 | C10 | H4 | 120.9° | 120.9° |
| C10 | C9 | H5 | 116.3° | 120.0° |
| C11 | C12 | C16 | 117.5° | 119.3° |
| C11 | C12 | N | 127.2° | 119.9° |
| C9 | C8 | N | 120.2° | 121.8° |
| C9 | C8 | C7 | 114.1° | 119.1° |
| C8 | C9 | H5 | 116.3° | 120.0° |
| C17 | C15 | C16 | 106.6° | 119.8° |
| C15 | C17 | O7 | 118.1° | 120.0° |
| C15 | C17 | O6 | 115.5° | 120.1° |
| C15 | C16 | C12 | 118.4° | 119.5° |
| C15 | C16 | H6 | 120.8° | 120.2° |
| C16 | C12 | N | 114.2° | 120.9° |
| C12 | C16 | H6 | 120.8° | 120.2° |
| C12 | N | C8 | 114.0° | 121.3° |
| O7 | C17 | O6 | 126.3° | 120.0° |
| C17 | O6 | H1 | 109.5° | 117.1° |
| N | C8 | C7 | 125.5° | 119.1° |
| C8 | C7 | O3 | 110.8° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| C7 | O3 | C2 | 108.7° | 114.0° |
| O3 | C7 | H7 | 109.1° | 109.5° |
| O3 | C7 | H8 | 109.1° | 109.5° |
| O4 | C1 | C | 113.8° | 109.5° |
| O4 | C1 | C2 | 110.1° | 109.5° |
| O4 | C1 | H10 | 108.2° | 109.6° |
| C1 | O4 | H11 | 109.5° | 114.0° |
| C | C1 | C2 | 110.0° | 109.2° |
| C1 | C | C5 | 113.4° | 109.5° |
| C1 | C | O | 107.9° | 109.4° |
| C | C1 | H10 | 107.2° | 109.5° |
| C1 | C | H18 | 109.1° | 109.5° |
| C1 | C2 | O3 | 112.6° | 109.5° |
| C1 | C2 | C3 | 107.5° | 109.0° |
| C1 | C2 | H9 | 107.8° | 109.6° |
| C2 | C1 | H10 | 107.3° | 109.5° |
| C | C5 | O5 | 112.4° | 109.4° |
| C5 | C | O | 106.5° | 109.5° |
| C5 | C | H18 | 109.4° | 109.5° |
| C | C5 | H19 | 108.7° | 109.4° |
| C | C5 | H20 | 108.7° | 109.5° |
| O5 | C5 | H19 | 108.7° | 109.5° |
| O5 | C5 | H20 | 108.7° | 109.5° |
| C5 | O5 | H21 | 109.5° | 114.0° |
| O3 | C2 | C3 | 111.7° | 109.5° |
| O3 | C2 | H9 | 109.1° | 109.6° |
| C | O | C4 | 109.8° | 114.1° |
| O | C | H18 | 110.6° | 109.5° |
| C2 | C3 | C4 | 107.8° | 109.2° |
| C2 | C3 | O2 | 108.3° | 109.5° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| C2 | C3 | H12 | 110.4° | 109.5° |
| O | C4 | C3 | 108.5° | 109.4° |
| O | C4 | O1 | 112.5° | 109.5° |
| O | C4 | H14 | 108.9° | 109.5° |
| C4 | C3 | O2 | 108.1° | 109.5° |
| C3 | C4 | O1 | 110.2° | 109.5° |
| C4 | C3 | H12 | 110.3° | 109.5° |
| C3 | C4 | H14 | 107.6° | 109.5° |
| O2 | C3 | H12 | 111.8° | 109.6° |
| C3 | O2 | H13 | 109.5° | 114.0° |
| C4 | O1 | C6 | 116.8° | 114.0° |
| O1 | C4 | H14 | 109.0° | 109.5° |
| O1 | C6 | H15 | 109.5° | 109.4° |
| O1 | C6 | H16 | 109.5° | 109.5° |
| O1 | C6 | H17 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.5° |
| H15 | C6 | H17 | 109.4° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C11 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C11 | C10 | 180.0° | 180.0° |
| C14 | C13 | C11 | C12 | 2.1° | 0.1° |
| C13 | C14 | C15 | C17 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.2° |
| C11 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | C11 | C10 | C12 | 178.1° | 180.0° |
| C13 | C11 | C10 | C9 | 179.3° | 180.0° |
| C13 | C11 | C12 | C16 | 5.0° | 0.2° |
| C13 | C11 | C12 | N | 171.9° | 180.0° |
| C11 | C13 | C14 | H2 | 179.2° | 180.0° |
| C13 | C11 | C10 | H4 | 0.7° | 0.0° |
| C14 | C15 | C17 | C16 | 179.4° | 179.8° |
| C14 | C15 | C16 | C12 | 2.0° | 0.5° |
| C14 | C15 | C17 | O7 | 36.4° | 179.8° |
| C14 | C15 | C17 | O6 | 146.7° | 0.0° |
| C15 | C14 | C13 | H3 | 179.2° | 180.0° |
| C14 | C15 | C16 | H6 | 178.0° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C12 | C16 | 176.9° | 179.8° |
| C10 | C11 | C12 | N | 10.0° | 0.0° |
| C10 | C11 | C13 | H3 | 0.0° | 0.0° |
| C11 | C10 | C9 | H5 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 2.5° | 0.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | N | 3.1° | 0.0° |
| C10 | C9 | C8 | C7 | 178.6° | 180.0° |
| C11 | C12 | C16 | C15 | 4.6° | 0.4° |
| C11 | C12 | C16 | N | 168.5° | 179.9° |
| C11 | C12 | N | C8 | 13.3° | 0.1° |
| C12 | C11 | C13 | H3 | 177.9° | 180.0° |
| C12 | C11 | C10 | H4 | 177.5° | 180.0° |
| C11 | C12 | C16 | H6 | 175.4° | 179.8° |
| C9 | C8 | N | C12 | 9.1° | 0.0° |
| C9 | C8 | N | C7 | 175.0° | 180.0° |
| C9 | C8 | C7 | O3 | 174.3° | 0.0° |
| C8 | C9 | C10 | H4 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 65.5° | 120.0° |
| C9 | C8 | C7 | H8 | 54.1° | 120.0° |
| C17 | C15 | C16 | C12 | 177.4° | 179.8° |
| C15 | C17 | O7 | O6 | 176.5° | 179.7° |
| C15 | C17 | O6 | H1 | 176.5° | 179.7° |
| C17 | C15 | C14 | H2 | 0.3° | 0.0° |
| C17 | C15 | C16 | H6 | 2.5° | 0.1° |
| C15 | C16 | C12 | H6 | 180.0° | 179.8° |
| C15 | C16 | C12 | N | 173.2° | 179.7° |
| C16 | C15 | C17 | O7 | 143.0° | 0.0° |
| C16 | C15 | C17 | O6 | 33.9° | 179.8° |
| C16 | C15 | C14 | H2 | 179.0° | 179.7° |
| C16 | C12 | N | C8 | 179.4° | 179.8° |
| C12 | N | C8 | C7 | 175.9° | 180.0° |
| N | C12 | C16 | H6 | 6.8° | 0.1° |
| O7 | C17 | O6 | H1 | 0.0° | 0.0° |
| N | C8 | C7 | O3 | 1.0° | 180.0° |
| N | C8 | C9 | H5 | 176.9° | 180.0° |
| N | C8 | C7 | H7 | 119.2° | 60.0° |
| N | C8 | C7 | H8 | 121.2° | 60.0° |
| C8 | C7 | O3 | H7 | 120.2° | 120.0° |
| C8 | C7 | O3 | H8 | 120.2° | 120.0° |
| C8 | C7 | O3 | C2 | 179.0° | 180.0° |
| C7 | C8 | C9 | H5 | 1.4° | 0.0° |
| C8 | C7 | H7 | H8 | 119.4° | 120.0° |
| C7 | O3 | C2 | C1 | 91.6° | 150.4° |
| C7 | O3 | C2 | C3 | 147.4° | 90.0° |
| O3 | C7 | H7 | H8 | 119.4° | 120.0° |
| C7 | O3 | C2 | H9 | 28.1° | 30.1° |
| O4 | C1 | C | C2 | 124.1° | 119.9° |
| O4 | C1 | C | H10 | 119.6° | 120.2° |
| O4 | C1 | C2 | H10 | 117.5° | 120.2° |
| O4 | C1 | C | C5 | 53.3° | 57.7° |
| O4 | C1 | C2 | O3 | 54.1° | 56.9° |
| O4 | C1 | C | O | 64.3° | 62.3° |
| O4 | C1 | C2 | C3 | 69.4° | 62.9° |
| O4 | C1 | C2 | H9 | 174.5° | 177.2° |
| O4 | C1 | C | H18 | 175.5° | 177.7° |
| C | C1 | C2 | H10 | 116.3° | 119.9° |
| C1 | C | C5 | O | 118.5° | 119.9° |
| C1 | C | C5 | H18 | 122.0° | 120.0° |
| C1 | C | C5 | O5 | 175.1° | 175.0° |
| C | C1 | C2 | O3 | 179.7° | 176.8° |
| C1 | C | O | H18 | 119.2° | 120.0° |
| C | C1 | C2 | C3 | 56.9° | 57.0° |
| C1 | C | O | C4 | 65.3° | 61.2° |
| C | C1 | C2 | H9 | 59.3° | 62.9° |
| C | C1 | O4 | H11 | 180.0° | 59.9° |
| C1 | C | C5 | H19 | 64.5° | 55.0° |
| C1 | C | C5 | H20 | 54.6° | 65.0° |
| C2 | C1 | C | C5 | 177.4° | 177.6° |
| C1 | C2 | O3 | C3 | 121.0° | 119.5° |
| C1 | C2 | O3 | H9 | 119.7° | 120.3° |
| C2 | C1 | C | O | 59.8° | 57.6° |
| C1 | C2 | C3 | H9 | 116.1° | 120.0° |
| C1 | C2 | C3 | C4 | 57.9° | 57.0° |
| C1 | C2 | C3 | O2 | 174.6° | 176.9° |
| C2 | C1 | O4 | H11 | 55.9° | 179.6° |
| C1 | C2 | C3 | H12 | 62.6° | 62.9° |
| C2 | C1 | C | H18 | 60.4° | 62.4° |
| C | C5 | O5 | H19 | 120.4° | 119.9° |
| C | C5 | O5 | H20 | 120.5° | 120.0° |
| C5 | C | O | H18 | 118.7° | 120.1° |
| C5 | C | O | C4 | 172.6° | 178.9° |
| C5 | C | C1 | H10 | 66.3° | 62.5° |
| C | C5 | H19 | H20 | 118.7° | 120.0° |
| C | C5 | O5 | H21 | 180.0° | 180.0° |
| O5 | C5 | C | O | 56.6° | 65.1° |
| O5 | C5 | C | H18 | 62.9° | 55.0° |
| O5 | C5 | H19 | H20 | 118.7° | 120.0° |
| O3 | C2 | C3 | H9 | 120.0° | 120.2° |
| O3 | C2 | C3 | C4 | 178.1° | 176.9° |
| O3 | C2 | C3 | O2 | 61.4° | 63.3° |
| C2 | O3 | C7 | H7 | 58.8° | 60.0° |
| C2 | O3 | C7 | H8 | 60.7° | 60.0° |
| O3 | C2 | C1 | H10 | 63.4° | 63.3° |
| O3 | C2 | C3 | H12 | 61.4° | 57.0° |
| C | O | C4 | C3 | 68.3° | 61.2° |
| C | O | C4 | O1 | 169.6° | 178.9° |
| O | C | C1 | H10 | 176.1° | 177.5° |
| C | O | C4 | H14 | 48.6° | 58.8° |
| O | C | C5 | H19 | 177.1° | 175.0° |
| O | C | C5 | H20 | 63.8° | 54.9° |
| C2 | C3 | C4 | O | 63.9° | 57.6° |
| C2 | C3 | C4 | O2 | 116.9° | 119.9° |
| C2 | C3 | C4 | H12 | 120.6° | 119.9° |
| C2 | C3 | O2 | H12 | 121.9° | 120.2° |
| C2 | C3 | C4 | O1 | 172.5° | 177.6° |
| C3 | C2 | C1 | H10 | 173.1° | 176.9° |
| C2 | C3 | O2 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | H14 | 53.7° | 62.4° |
| O | C4 | C3 | O1 | 123.6° | 120.0° |
| O | C4 | C3 | H14 | 117.7° | 120.0° |
| O | C4 | C3 | O2 | 179.2° | 177.5° |
| O | C4 | O1 | H14 | 120.9° | 120.1° |
| O | C4 | O1 | C6 | 7.9° | 65.1° |
| O | C4 | C3 | H12 | 56.6° | 62.3° |
| C4 | O | C | H18 | 53.9° | 58.8° |
| C4 | C3 | O2 | H12 | 121.6° | 120.2° |
| C3 | C4 | O1 | H14 | 117.8° | 120.0° |
| C3 | C4 | O1 | C6 | 113.3° | 175.0° |
| C4 | C3 | C2 | H9 | 58.2° | 63.0° |
| C4 | C3 | O2 | H13 | 63.5° | 60.3° |
| O2 | C3 | C4 | O1 | 55.6° | 62.5° |
| O2 | C3 | C2 | H9 | 58.6° | 56.9° |
| O2 | C3 | C4 | H14 | 63.1° | 57.5° |
| O1 | C4 | C3 | H12 | 66.9° | 57.7° |
| C4 | O1 | C6 | H15 | 180.0° | 60.0° |
| C4 | O1 | C6 | H16 | 60.0° | 60.0° |
| C4 | O1 | C6 | H17 | 60.0° | 180.0° |
| C6 | O1 | C4 | H14 | 128.8° | 55.0° |
| O1 | C6 | H15 | H16 | 120.0° | 120.0° |
| O1 | C6 | H15 | H17 | 120.0° | 119.9° |
| O1 | C6 | H16 | H17 | 120.0° | 120.0° |
| H2 | C14 | C13 | H3 | 0.8° | 0.1° |
| H4 | C10 | C9 | H5 | 0.5° | 0.1° |
| H9 | C2 | C1 | H10 | 57.0° | 57.0° |
| H9 | C2 | C3 | H12 | 178.7° | 177.1° |
| H10 | C1 | O4 | H11 | 61.0° | 60.2° |
| H10 | C1 | C | H18 | 55.9° | 57.5° |
| H12 | C3 | O2 | H13 | 58.1° | 59.8° |
| H12 | C3 | C4 | H14 | 174.3° | 177.7° |
| H15 | C6 | H16 | H17 | 119.9° | 120.1° |
| H18 | C | C5 | H19 | 57.5° | 65.0° |
| H18 | C | C5 | H20 | 176.7° | 175.0° |
| H19 | C5 | O5 | H21 | 59.6° | 60.0° |
| H20 | C5 | O5 | H21 | 59.6° | 60.0° |
