RX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.43Å | |
| C | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| N1 | C1 | sing | 1.34Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C5 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | O | sing | 1.43Å | 1.38Å | |
| C3 | C2 | sing | 1.46Å | 1.49Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | O | sing | 1.43Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| O1 | C10 | sing | 1.43Å | 1.38Å | |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 120.5° | 119.1° |
| N | C | C4 | 119.0° | 119.0° |
| C | N | H17 | 109.5° | 120.0° |
| C | N | H18 | 109.5° | 120.1° |
| N1 | C | C4 | 120.5° | 121.8° |
| C | N1 | C1 | 122.3° | 122.8° |
| C | C4 | N2 | 132.6° | 134.2° |
| C | C4 | C3 | 119.2° | 118.9° |
| N1 | C1 | C16 | 118.5° | 120.9° |
| N1 | C1 | C2 | 120.8° | 120.1° |
| N2 | C4 | C3 | 108.2° | 106.8° |
| C4 | N2 | C5 | 107.6° | 109.5° |
| C4 | C3 | C2 | 119.1° | 118.0° |
| C4 | C3 | N3 | 106.2° | 106.5° |
| N2 | C5 | C6 | 124.1° | 125.1° |
| N2 | C5 | N3 | 110.3° | 109.8° |
| C16 | C1 | C2 | 120.7° | 118.9° |
| C1 | C16 | C15 | 119.1° | 119.9° |
| C1 | C16 | H22 | 120.5° | 120.1° |
| C1 | C2 | C3 | 118.1° | 118.4° |
| C1 | C2 | C13 | 119.4° | 119.8° |
| C16 | C15 | C14 | 120.6° | 121.0° |
| C16 | C15 | H21 | 119.7° | 119.5° |
| C15 | C16 | H22 | 120.5° | 120.0° |
| C8 | C7 | O | 114.6° | 109.4° |
| C8 | C7 | H12 | 108.2° | 109.4° |
| C8 | C7 | H13 | 108.2° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C7 | C8 | H16 | 109.5° | 109.4° |
| C7 | O | C6 | 121.4° | 114.0° |
| O | C7 | H12 | 108.2° | 109.5° |
| O | C7 | H13 | 108.2° | 109.5° |
| C2 | C3 | N3 | 134.7° | 135.5° |
| C3 | C2 | C13 | 122.5° | 121.9° |
| C3 | N3 | C5 | 107.7° | 107.3° |
| C3 | N3 | C9 | 127.2° | 126.4° |
| C6 | C5 | N3 | 125.5° | 125.1° |
| C5 | C6 | O | 112.7° | 109.5° |
| C5 | C6 | H10 | 108.7° | 109.4° |
| C5 | C6 | H11 | 108.7° | 109.5° |
| C5 | N3 | C9 | 125.1° | 126.3° |
| C2 | C13 | C14 | 120.0° | 119.7° |
| C2 | C13 | H19 | 120.0° | 120.1° |
| O | C6 | H10 | 108.7° | 109.4° |
| O | C6 | H11 | 108.7° | 109.5° |
| C15 | C14 | C13 | 120.2° | 120.7° |
| C15 | C14 | H20 | 119.9° | 119.6° |
| C14 | C15 | H21 | 119.7° | 119.5° |
| N3 | C9 | C10 | 113.1° | 109.5° |
| N3 | C9 | H8 | 108.6° | 109.5° |
| N3 | C9 | H9 | 108.6° | 109.5° |
| C14 | C13 | H19 | 120.0° | 120.2° |
| C13 | C14 | H20 | 119.9° | 119.7° |
| C9 | C10 | O1 | 109.6° | 109.5° |
| C9 | C10 | C12 | 110.6° | 109.4° |
| C9 | C10 | C11 | 112.3° | 109.5° |
| C10 | C9 | H8 | 108.5° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.4° |
| O1 | C10 | C12 | 106.5° | 109.5° |
| O1 | C10 | C11 | 109.3° | 109.5° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| C12 | C10 | C11 | 108.3° | 109.5° |
| C10 | C12 | H5 | 109.5° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.4° |
| C10 | C12 | H7 | 109.5° | 109.4° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H14 | C8 | H16 | 109.4° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H17 | N | H18 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | C4 | 179.7° | 180.0° |
| N | C | N1 | C1 | 179.6° | 179.8° |
| N | C | C4 | N2 | 0.2° | 0.0° |
| N | C | C4 | C3 | 179.8° | 179.7° |
| C | N | H17 | H18 | 120.0° | 180.0° |
| N1 | C | C4 | N2 | 179.5° | 180.0° |
| N1 | C | C4 | C3 | 0.5° | 0.3° |
| C | N1 | C1 | C16 | 179.9° | 179.8° |
| C | N1 | C1 | C2 | 0.3° | 0.1° |
| N1 | C | N | H17 | 0.0° | 0.0° |
| N1 | C | N | H18 | 120.0° | 180.0° |
| C4 | C | N1 | C1 | 0.0° | 0.1° |
| C | C4 | N2 | C3 | 180.0° | 179.8° |
| C | C4 | N2 | C5 | 179.9° | 180.0° |
| C | C4 | C3 | C2 | 0.8° | 0.2° |
| C | C4 | C3 | N3 | 179.7° | 179.8° |
| C4 | C | N | H17 | 179.7° | 180.0° |
| C4 | C | N | H18 | 59.7° | 0.0° |
| N1 | C1 | C16 | C2 | 179.6° | 179.8° |
| N1 | C1 | C16 | C15 | 179.9° | 179.8° |
| N1 | C1 | C2 | C3 | 0.0° | 0.2° |
| N1 | C1 | C2 | C13 | 179.9° | 179.8° |
| N1 | C1 | C16 | H22 | 0.1° | 0.2° |
| N2 | C4 | C3 | C2 | 179.2° | 180.0° |
| N2 | C4 | C3 | N3 | 0.4° | 0.4° |
| C4 | N2 | C5 | C6 | 179.4° | 180.0° |
| C4 | N2 | C5 | N3 | 0.6° | 0.0° |
| C3 | C4 | N2 | C5 | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | N3 | 178.5° | 179.5° |
| C4 | C3 | N3 | C5 | 0.7° | 0.4° |
| C4 | C3 | C2 | C13 | 179.6° | 180.0° |
| C4 | C3 | N3 | C9 | 178.9° | 179.9° |
| N2 | C5 | N3 | C3 | 0.8° | 0.3° |
| N2 | C5 | C6 | N3 | 178.6° | 180.0° |
| N2 | C5 | C6 | O | 117.5° | 89.9° |
| N2 | C5 | N3 | C9 | 179.0° | 180.0° |
| N2 | C5 | C6 | H10 | 122.0° | 30.0° |
| N2 | C5 | C6 | H11 | 2.9° | 150.0° |
| C1 | C16 | C15 | H22 | 180.0° | 180.0° |
| C16 | C1 | C2 | C3 | 179.6° | 179.9° |
| C16 | C1 | C2 | C13 | 0.3° | 0.1° |
| C1 | C16 | C15 | C14 | 0.0° | 0.0° |
| C1 | C16 | C15 | H21 | 180.0° | 180.0° |
| C2 | C1 | C16 | C15 | 0.3° | 0.1° |
| C1 | C2 | C3 | C13 | 179.8° | 180.0° |
| C1 | C2 | C3 | N3 | 179.0° | 179.4° |
| C1 | C2 | C13 | C14 | 0.0° | 0.0° |
| C1 | C2 | C13 | H19 | 179.9° | 180.0° |
| C2 | C1 | C16 | H22 | 179.7° | 179.9° |
| C16 | C15 | C14 | H21 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H20 | 179.8° | 180.0° |
| C8 | C7 | O | H12 | 120.8° | 119.9° |
| C8 | C7 | O | H13 | 120.8° | 120.0° |
| C8 | C7 | O | C6 | 176.1° | 180.0° |
| C8 | C7 | H12 | H13 | 117.6° | 120.0° |
| C7 | C8 | H14 | H15 | 120.0° | 120.1° |
| C7 | C8 | H14 | H16 | 120.0° | 120.0° |
| C7 | C8 | H15 | H16 | 120.0° | 120.0° |
| C7 | O | C6 | C5 | 54.9° | 180.0° |
| C7 | O | C6 | H10 | 175.4° | 60.1° |
| C7 | O | C6 | H11 | 65.6° | 59.9° |
| O | C7 | H12 | H13 | 117.7° | 120.1° |
| O | C7 | C8 | H14 | 180.0° | 60.1° |
| O | C7 | C8 | H15 | 60.0° | 60.0° |
| O | C7 | C8 | H16 | 60.0° | 180.0° |
| C2 | C3 | N3 | C5 | 179.3° | 179.9° |
| C2 | C3 | N3 | C9 | 2.5° | 0.4° |
| C3 | C2 | C13 | C14 | 179.8° | 180.0° |
| C3 | C2 | C13 | H19 | 0.2° | 0.0° |
| C3 | N3 | C5 | C6 | 179.6° | 179.7° |
| C3 | N3 | C5 | C9 | 178.2° | 179.7° |
| N3 | C3 | C2 | C13 | 1.1° | 0.6° |
| C3 | N3 | C9 | C10 | 98.7° | 92.3° |
| C3 | N3 | C9 | H8 | 140.8° | 147.7° |
| C3 | N3 | C9 | H9 | 21.8° | 27.7° |
| C5 | C6 | O | H10 | 120.5° | 119.9° |
| C5 | C6 | O | H11 | 120.5° | 120.1° |
| C6 | C5 | N3 | C9 | 2.2° | 0.0° |
| C5 | C6 | H10 | H11 | 118.5° | 120.0° |
| N3 | C5 | C6 | O | 61.1° | 90.1° |
| C5 | N3 | C9 | C10 | 79.1° | 88.1° |
| C5 | N3 | C9 | H8 | 41.4° | 31.9° |
| C5 | N3 | C9 | H9 | 160.3° | 151.9° |
| N3 | C5 | C6 | H10 | 59.4° | 150.0° |
| N3 | C5 | C6 | H11 | 178.5° | 30.0° |
| C2 | C13 | C14 | C15 | 0.2° | 0.0° |
| C2 | C13 | C14 | H19 | 180.0° | 180.0° |
| C2 | C13 | C14 | H20 | 179.8° | 180.0° |
| O | C6 | H10 | H11 | 118.5° | 120.0° |
| C6 | O | C7 | H12 | 63.1° | 60.1° |
| C6 | O | C7 | H13 | 55.4° | 60.0° |
| C15 | C14 | C13 | H20 | 180.0° | 180.0° |
| C15 | C14 | C13 | H19 | 179.8° | 180.0° |
| C14 | C15 | C16 | H22 | 180.0° | 180.0° |
| N3 | C9 | C10 | H8 | 120.5° | 120.0° |
| N3 | C9 | C10 | H9 | 120.6° | 120.0° |
| N3 | C9 | C10 | O1 | 30.4° | 60.0° |
| N3 | C9 | C10 | C12 | 86.8° | 60.0° |
| N3 | C9 | C10 | C11 | 152.0° | 180.0° |
| N3 | C9 | H8 | H9 | 118.4° | 120.0° |
| C13 | C14 | C15 | H21 | 179.8° | 180.0° |
| C9 | C10 | O1 | C12 | 119.7° | 119.9° |
| C9 | C10 | O1 | C11 | 123.5° | 120.0° |
| C9 | C10 | C12 | C11 | 123.5° | 120.0° |
| C9 | C10 | O1 | H1 | 180.0° | 60.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 60.0° | 60.0° |
| C9 | C10 | C11 | H4 | 60.0° | 60.0° |
| C9 | C10 | C12 | H5 | 180.0° | 60.0° |
| C9 | C10 | C12 | H6 | 60.0° | 60.0° |
| C9 | C10 | C12 | H7 | 60.0° | 180.0° |
| C10 | C9 | H8 | H9 | 118.3° | 120.0° |
| O1 | C10 | C12 | C11 | 117.4° | 120.0° |
| O1 | C10 | C11 | H2 | 58.1° | 60.0° |
| O1 | C10 | C11 | H3 | 61.9° | 180.0° |
| O1 | C10 | C11 | H4 | 178.1° | 60.0° |
| O1 | C10 | C12 | H5 | 61.0° | 60.0° |
| O1 | C10 | C12 | H6 | 179.0° | 180.0° |
| O1 | C10 | C12 | H7 | 59.1° | 60.0° |
| O1 | C10 | C9 | H8 | 90.2° | 60.0° |
| O1 | C10 | C9 | H9 | 150.9° | 180.0° |
| C12 | C10 | O1 | H1 | 60.3° | 179.9° |
| C12 | C10 | C11 | H2 | 57.5° | 60.0° |
| C12 | C10 | C11 | H3 | 177.5° | 60.0° |
| C12 | C10 | C11 | H4 | 62.5° | 180.0° |
| C10 | C12 | H5 | H6 | 120.0° | 120.0° |
| C10 | C12 | H5 | H7 | 120.0° | 120.0° |
| C10 | C12 | H6 | H7 | 120.0° | 119.9° |
| C12 | C10 | C9 | H8 | 152.7° | 180.0° |
| C12 | C10 | C9 | H9 | 33.8° | 60.1° |
| C11 | C10 | O1 | H1 | 56.5° | 60.1° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.1° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | C10 | C12 | H5 | 56.5° | 180.0° |
| C11 | C10 | C12 | H6 | 63.6° | 60.0° |
| C11 | C10 | C12 | H7 | 176.5° | 60.0° |
| C11 | C10 | C9 | H8 | 31.5° | 60.0° |
| C11 | C10 | C9 | H9 | 87.4° | 60.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.1° |
| H12 | C7 | C8 | H14 | 59.3° | 180.0° |
| H12 | C7 | C8 | H15 | 60.8° | 60.0° |
| H12 | C7 | C8 | H16 | 179.2° | 60.1° |
| H13 | C7 | C8 | H14 | 59.2° | 60.0° |
| H13 | C7 | C8 | H15 | 179.2° | 180.0° |
| H13 | C7 | C8 | H16 | 60.8° | 60.0° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
| H19 | C13 | C14 | H20 | 0.2° | 0.0° |
| H20 | C14 | C15 | H21 | 0.2° | 0.0° |
| H21 | C15 | C16 | H22 | 0.0° | 0.1° |
