49R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C10 | sing | 1.53Å | 1.50Å | |
| C15 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O6 | sing | 1.45Å | 1.46Å | |
| O6 | C1 | sing | 1.35Å | 1.39Å | |
| O7 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.44Å | |
| C8 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C10 | C15 | 105.0° | 109.5° |
| C16 | C10 | C14 | 109.6° | 109.5° |
| C16 | C10 | O6 | 116.4° | 109.4° |
| C10 | C16 | H16 | 109.5° | 109.5° |
| C10 | C16 | H17 | 109.5° | 109.5° |
| C10 | C16 | H18 | 109.5° | 109.5° |
| C15 | C10 | C14 | 107.7° | 109.5° |
| C15 | C10 | O6 | 112.6° | 109.5° |
| C10 | C15 | H13 | 109.5° | 109.5° |
| C10 | C15 | H14 | 109.5° | 109.5° |
| C10 | C15 | H15 | 109.5° | 109.4° |
| C14 | C10 | O6 | 105.3° | 109.5° |
| C10 | C14 | H10 | 109.5° | 109.5° |
| C10 | C14 | H11 | 109.4° | 109.5° |
| C10 | C14 | H12 | 109.5° | 109.5° |
| C10 | O6 | C1 | 125.2° | 117.0° |
| O6 | C1 | O7 | 126.9° | 120.0° |
| O6 | C1 | N3 | 110.9° | 120.0° |
| O7 | C1 | N3 | 122.1° | 120.0° |
| C1 | N3 | C9 | 128.8° | 120.0° |
| C1 | N3 | H20 | 115.6° | 120.0° |
| N3 | C9 | C11 | 112.1° | 109.6° |
| N3 | C9 | C8 | 119.7° | 109.9° |
| N3 | C9 | H9 | 103.7° | 109.7° |
| C9 | N3 | H20 | 115.6° | 120.0° |
| C11 | C9 | C8 | 112.7° | 108.9° |
| C9 | C11 | N2 | 107.9° | 108.1° |
| C9 | C11 | H7 | 109.9° | 110.0° |
| C9 | C11 | H8 | 109.9° | 109.4° |
| C11 | C9 | H9 | 103.2° | 109.5° |
| C9 | C8 | C5 | 111.6° | 110.5° |
| C9 | C8 | H5 | 108.9° | 109.3° |
| C9 | C8 | H6 | 108.9° | 109.1° |
| C8 | C9 | H9 | 103.1° | 109.2° |
| C11 | N2 | C4 | 105.4° | 118.9° |
| N2 | C11 | H7 | 109.9° | 109.8° |
| N2 | C11 | H8 | 109.8° | 109.7° |
| C11 | N2 | H19 | 110.5° | 120.5° |
| C8 | C5 | C12 | 119.6° | 118.9° |
| C8 | C5 | C4 | 121.1° | 121.5° |
| C5 | C8 | H5 | 108.9° | 109.3° |
| C5 | C8 | H6 | 108.9° | 109.3° |
| C12 | C5 | C4 | 119.3° | 119.6° |
| C5 | C12 | C17 | 121.0° | 120.3° |
| C5 | C12 | H3 | 119.5° | 119.8° |
| C5 | C4 | N2 | 120.0° | 120.9° |
| C5 | C4 | C13 | 120.0° | 120.0° |
| C12 | C17 | C18 | 118.9° | 120.1° |
| C12 | C17 | H1 | 120.5° | 119.9° |
| C17 | C12 | H3 | 119.5° | 119.8° |
| N2 | C4 | C13 | 120.1° | 119.1° |
| C4 | N2 | H19 | 110.5° | 120.5° |
| C4 | C13 | C18 | 120.3° | 120.0° |
| C4 | C13 | H4 | 119.8° | 120.0° |
| C17 | C18 | C13 | 120.4° | 119.9° |
| C18 | C17 | H1 | 120.5° | 119.9° |
| C17 | C18 | H2 | 119.8° | 120.0° |
| C13 | C18 | H2 | 119.8° | 120.1° |
| C18 | C13 | H4 | 119.8° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.3° |
| H7 | C11 | H8 | 109.5° | 109.8° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C10 | C15 | C14 | 116.8° | 120.0° |
| C16 | C10 | C15 | O6 | 127.6° | 119.9° |
| C16 | C10 | C14 | O6 | 125.9° | 120.0° |
| C16 | C10 | O6 | C1 | 26.0° | 180.0° |
| C16 | C10 | C14 | H10 | 180.0° | 179.9° |
| C16 | C10 | C14 | H11 | 60.0° | 60.0° |
| C16 | C10 | C14 | H12 | 60.0° | 60.0° |
| C16 | C10 | C15 | H13 | 180.0° | 60.0° |
| C16 | C10 | C15 | H14 | 60.0° | 60.0° |
| C16 | C10 | C15 | H15 | 60.0° | 179.9° |
| C10 | C16 | H16 | H17 | 120.0° | 120.0° |
| C10 | C16 | H16 | H18 | 120.0° | 120.0° |
| C10 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C10 | C14 | O6 | 120.4° | 120.0° |
| C15 | C10 | O6 | C1 | 95.3° | 60.0° |
| C15 | C10 | C14 | H10 | 66.2° | 60.0° |
| C15 | C10 | C14 | H11 | 53.7° | 180.0° |
| C15 | C10 | C14 | H12 | 173.8° | 60.0° |
| C10 | C15 | H13 | H14 | 120.0° | 120.0° |
| C10 | C15 | H13 | H15 | 120.0° | 120.0° |
| C10 | C15 | H14 | H15 | 120.0° | 120.0° |
| C15 | C10 | C16 | H16 | 180.0° | 180.0° |
| C15 | C10 | C16 | H17 | 60.0° | 59.9° |
| C15 | C10 | C16 | H18 | 60.0° | 60.0° |
| C14 | C10 | O6 | C1 | 147.6° | 60.0° |
| C10 | C14 | H10 | H11 | 120.0° | 120.0° |
| C10 | C14 | H10 | H12 | 120.0° | 120.1° |
| C10 | C14 | H11 | H12 | 120.0° | 120.0° |
| C14 | C10 | C15 | H13 | 63.2° | 60.0° |
| C14 | C10 | C15 | H14 | 176.8° | 180.0° |
| C14 | C10 | C15 | H15 | 56.8° | 60.0° |
| C14 | C10 | C16 | H16 | 64.5° | 60.0° |
| C14 | C10 | C16 | H17 | 55.5° | 179.9° |
| C14 | C10 | C16 | H18 | 175.5° | 60.0° |
| C10 | O6 | C1 | O7 | 44.7° | 0.0° |
| C10 | O6 | C1 | N3 | 136.8° | 180.0° |
| O6 | C10 | C14 | H10 | 54.1° | 60.0° |
| O6 | C10 | C14 | H11 | 174.1° | 60.0° |
| O6 | C10 | C14 | H12 | 65.9° | 180.0° |
| O6 | C10 | C15 | H13 | 52.4° | 179.9° |
| O6 | C10 | C15 | H14 | 67.6° | 60.0° |
| O6 | C10 | C15 | H15 | 172.4° | 60.0° |
| O6 | C10 | C16 | H16 | 54.8° | 60.0° |
| O6 | C10 | C16 | H17 | 174.7° | 60.0° |
| O6 | C10 | C16 | H18 | 65.3° | 180.0° |
| O6 | C1 | O7 | N3 | 178.3° | 180.0° |
| O6 | C1 | N3 | C9 | 148.7° | 180.0° |
| O6 | C1 | N3 | H20 | 31.3° | 0.0° |
| O7 | C1 | N3 | C9 | 29.9° | 0.0° |
| O7 | C1 | N3 | H20 | 150.1° | 179.9° |
| C1 | N3 | C9 | H20 | 180.0° | 180.0° |
| C1 | N3 | C9 | C11 | 117.3° | 85.0° |
| C1 | N3 | C9 | C8 | 18.0° | 155.4° |
| C1 | N3 | C9 | H9 | 132.1° | 35.3° |
| N3 | C9 | C11 | C8 | 138.6° | 120.2° |
| N3 | C9 | C11 | H9 | 110.9° | 120.4° |
| N3 | C9 | C8 | H9 | 114.4° | 120.4° |
| N3 | C9 | C11 | N2 | 166.7° | 177.0° |
| N3 | C9 | C8 | C5 | 144.6° | 171.3° |
| N3 | C9 | C8 | H5 | 24.2° | 68.3° |
| N3 | C9 | C8 | H6 | 95.1° | 51.1° |
| N3 | C9 | C11 | H7 | 46.9° | 57.2° |
| N3 | C9 | C11 | H8 | 73.6° | 63.5° |
| C11 | C9 | C8 | H9 | 110.6° | 119.6° |
| C9 | C11 | N2 | H7 | 119.8° | 120.0° |
| C9 | C11 | N2 | H8 | 119.8° | 119.3° |
| C11 | C9 | C8 | C5 | 9.5° | 51.3° |
| C9 | C11 | N2 | C4 | 72.6° | 44.3° |
| C11 | C9 | C8 | H5 | 110.8° | 171.6° |
| C11 | C9 | C8 | H6 | 129.8° | 68.9° |
| C9 | C11 | H7 | H8 | 120.7° | 120.4° |
| C9 | C11 | N2 | H19 | 46.7° | 135.2° |
| C11 | C9 | N3 | H20 | 62.7° | 95.0° |
| C8 | C9 | C11 | N2 | 54.8° | 62.8° |
| C9 | C8 | C5 | H5 | 120.3° | 120.3° |
| C9 | C8 | C5 | H6 | 120.3° | 120.0° |
| C9 | C8 | C5 | C12 | 161.3° | 159.5° |
| C9 | C8 | C5 | C4 | 18.4° | 21.4° |
| C9 | C8 | H5 | H6 | 119.0° | 119.3° |
| C8 | C9 | C11 | H7 | 174.5° | 177.4° |
| C8 | C9 | C11 | H8 | 65.0° | 56.7° |
| C8 | C9 | N3 | H20 | 162.0° | 24.5° |
| C11 | N2 | C4 | C5 | 46.1° | 13.8° |
| C11 | N2 | C4 | H19 | 119.4° | 179.6° |
| C11 | N2 | C4 | C13 | 133.9° | 167.4° |
| N2 | C11 | H7 | H8 | 120.7° | 120.7° |
| N2 | C11 | C9 | H9 | 55.8° | 56.6° |
| C8 | C5 | C12 | C4 | 179.6° | 179.1° |
| C8 | C5 | C12 | C17 | 179.2° | 179.6° |
| C8 | C5 | C4 | N2 | 0.3° | 1.4° |
| C8 | C5 | C4 | C13 | 179.7° | 179.8° |
| C8 | C5 | C12 | H3 | 0.8° | 0.4° |
| C5 | C8 | H5 | H6 | 119.0° | 119.7° |
| C5 | C8 | C9 | H9 | 101.0° | 68.2° |
| C5 | C12 | C17 | H3 | 180.0° | 180.0° |
| C12 | C5 | C4 | N2 | 179.9° | 179.6° |
| C12 | C5 | C4 | C13 | 0.1° | 0.7° |
| C5 | C12 | C17 | C18 | 0.6° | 0.0° |
| C5 | C12 | C17 | H1 | 179.4° | 179.7° |
| C12 | C5 | C8 | H5 | 40.9° | 39.2° |
| C12 | C5 | C8 | H6 | 78.4° | 80.4° |
| C4 | C5 | C12 | C17 | 0.4° | 0.4° |
| C5 | C4 | N2 | C13 | 180.0° | 178.9° |
| C5 | C4 | C13 | C18 | 0.4° | 0.5° |
| C4 | C5 | C12 | H3 | 179.6° | 179.5° |
| C5 | C4 | C13 | H4 | 179.6° | 179.5° |
| C4 | C5 | C8 | H5 | 138.7° | 141.7° |
| C4 | C5 | C8 | H6 | 101.9° | 98.6° |
| C5 | C4 | N2 | H19 | 73.3° | 165.8° |
| C12 | C17 | C18 | H1 | 180.0° | 179.6° |
| C12 | C17 | C18 | C13 | 0.3° | 0.3° |
| C12 | C17 | C18 | H2 | 179.7° | 179.8° |
| N2 | C4 | C13 | C18 | 179.6° | 179.3° |
| N2 | C4 | C13 | H4 | 0.4° | 0.6° |
| C4 | N2 | C11 | H7 | 167.6° | 164.3° |
| C4 | N2 | C11 | H8 | 47.1° | 75.0° |
| C4 | C13 | C18 | C17 | 0.2° | 0.0° |
| C4 | C13 | C18 | H4 | 180.0° | 179.9° |
| C4 | C13 | C18 | H2 | 179.8° | 179.9° |
| C13 | C4 | N2 | H19 | 106.7° | 13.1° |
| C17 | C18 | C13 | H2 | 180.0° | 179.9° |
| C18 | C17 | C12 | H3 | 179.4° | 180.0° |
| C17 | C18 | C13 | H4 | 179.8° | 180.0° |
| C13 | C18 | C17 | H1 | 179.7° | 179.9° |
| H1 | C17 | C18 | H2 | 0.3° | 0.2° |
| H1 | C17 | C12 | H3 | 0.6° | 0.3° |
| H2 | C18 | C13 | H4 | 0.2° | 0.1° |
| H5 | C8 | C9 | H9 | 138.6° | 52.1° |
| H6 | C8 | C9 | H9 | 19.3° | 171.6° |
| H7 | C11 | C9 | H9 | 64.0° | 63.2° |
| H7 | C11 | N2 | H19 | 73.0° | 15.2° |
| H8 | C11 | C9 | H9 | 175.5° | 176.1° |
| H8 | C11 | N2 | H19 | 166.5° | 105.5° |
| H9 | C9 | N3 | H20 | 47.9° | 144.7° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H13 | C15 | H14 | H15 | 120.0° | 120.1° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
