95R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.21Å | 1.17Å | |
| C9 | N1 | sing | 1.34Å | 1.41Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C5 | sing | 1.37Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.35Å | 1.32Å | |
| C6 | C1 | sing | 1.53Å | 1.49Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.40Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.31Å | Aromatic |
| O3 | C15 | sing | 1.36Å | 1.41Å | |
| O3 | C16 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | O1 | doub | 1.22Å | 1.18Å | |
| C15 | C14 | doub | 1.39Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | N1 | 120.0° | 119.9° |
| O2 | C9 | C8 | 123.4° | 119.9° |
| N1 | C9 | C8 | 116.6° | 120.2° |
| C9 | N1 | C5 | 113.8° | 121.1° |
| C9 | N1 | H1 | 123.1° | 119.5° |
| C9 | C8 | C7 | 111.7° | 109.1° |
| C9 | C8 | H11 | 108.9° | 109.5° |
| C9 | C8 | H12 | 108.9° | 109.5° |
| N1 | C5 | C6 | 104.2° | 118.7° |
| N1 | C5 | C4 | 123.0° | 120.5° |
| C5 | N1 | H1 | 123.1° | 119.4° |
| C8 | C7 | C4 | 108.6° | 109.5° |
| C8 | C7 | C10 | 101.4° | 109.4° |
| C8 | C7 | H7 | 110.3° | 109.4° |
| C7 | C8 | H11 | 108.9° | 109.5° |
| C7 | C8 | H12 | 108.9° | 109.5° |
| C6 | C5 | C4 | 118.9° | 120.8° |
| C5 | C6 | C1 | 103.6° | 109.6° |
| C5 | C6 | H5 | 110.9° | 109.4° |
| C5 | C6 | H6 | 110.9° | 109.5° |
| C5 | C4 | C7 | 117.7° | 119.9° |
| C5 | C4 | C3 | 117.2° | 121.5° |
| C6 | C1 | C2 | 112.8° | 108.6° |
| C1 | C6 | H5 | 110.9° | 109.4° |
| C1 | C6 | H6 | 110.9° | 109.4° |
| C6 | C1 | H8 | 108.6° | 109.6° |
| C6 | C1 | H9 | 108.7° | 109.7° |
| C4 | C7 | C10 | 114.7° | 109.5° |
| C7 | C4 | C3 | 123.8° | 118.7° |
| C4 | C7 | H7 | 110.6° | 109.5° |
| C7 | C10 | C11 | 122.9° | 120.0° |
| C7 | C10 | C15 | 115.6° | 120.0° |
| C10 | C7 | H7 | 110.7° | 109.5° |
| C4 | C3 | C2 | 116.3° | 121.0° |
| C4 | C3 | O1 | 126.5° | 119.6° |
| C1 | C2 | C3 | 110.0° | 109.0° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.6° |
| C2 | C1 | H8 | 108.7° | 109.6° |
| C2 | C1 | H9 | 108.6° | 109.6° |
| C11 | C10 | C15 | 121.4° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H13 | 120.2° | 119.9° |
| C10 | C15 | O3 | 117.6° | 120.1° |
| C10 | C15 | C14 | 118.8° | 119.8° |
| C15 | O3 | C16 | 117.9° | 117.0° |
| O3 | C15 | C14 | 123.5° | 120.1° |
| O3 | C16 | H17 | 109.5° | 109.5° |
| O3 | C16 | H18 | 109.5° | 109.5° |
| O3 | C16 | H19 | 109.4° | 109.5° |
| C11 | C12 | C13 | 119.4° | 120.1° |
| C12 | C11 | H13 | 120.2° | 120.0° |
| C11 | C12 | H14 | 120.3° | 119.9° |
| C2 | C3 | O1 | 117.2° | 119.5° |
| C3 | C2 | H2 | 109.3° | 109.6° |
| C3 | C2 | H3 | 109.4° | 109.6° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C15 | C14 | H16 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C13 | C12 | H14 | 120.3° | 120.0° |
| C12 | C13 | H15 | 119.8° | 120.0° |
| C14 | C13 | H15 | 119.9° | 120.0° |
| C13 | C14 | H16 | 119.8° | 120.0° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.7° |
| H11 | C8 | H12 | 109.4° | 109.6° |
| H17 | C16 | H18 | 109.4° | 109.5° |
| H17 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | N1 | C8 | 178.4° | 179.9° |
| O2 | C9 | N1 | C5 | 179.0° | 178.8° |
| O2 | C9 | C8 | C7 | 135.9° | 146.2° |
| O2 | C9 | N1 | H1 | 1.0° | 1.0° |
| O2 | C9 | C8 | H11 | 15.5° | 93.9° |
| O2 | C9 | C8 | H12 | 103.8° | 26.3° |
| C9 | N1 | C5 | H1 | 180.0° | 179.7° |
| N1 | C9 | C8 | C7 | 42.5° | 33.7° |
| C9 | N1 | C5 | C6 | 179.8° | 159.1° |
| C9 | N1 | C5 | C4 | 40.4° | 20.7° |
| N1 | C9 | C8 | H11 | 162.8° | 86.2° |
| N1 | C9 | C8 | H12 | 77.9° | 153.6° |
| C8 | C9 | N1 | C5 | 0.6° | 1.3° |
| C9 | C8 | C7 | H11 | 120.4° | 119.9° |
| C9 | C8 | C7 | H12 | 120.3° | 119.9° |
| C9 | C8 | C7 | C4 | 49.5° | 48.1° |
| C9 | C8 | C7 | C10 | 71.7° | 71.9° |
| C8 | C9 | N1 | H1 | 179.4° | 179.0° |
| C9 | C8 | C7 | H7 | 171.0° | 168.2° |
| C9 | C8 | H11 | H12 | 119.0° | 120.2° |
| N1 | C5 | C6 | C4 | 141.4° | 179.8° |
| N1 | C5 | C6 | C1 | 94.6° | 149.5° |
| N1 | C5 | C4 | C7 | 30.6° | 0.9° |
| N1 | C5 | C4 | C3 | 137.2° | 179.6° |
| N1 | C5 | C6 | H5 | 146.4° | 29.5° |
| N1 | C5 | C6 | H6 | 24.5° | 90.4° |
| C8 | C7 | C4 | C5 | 15.9° | 34.1° |
| C8 | C7 | C4 | C10 | 112.6° | 119.9° |
| C8 | C7 | C4 | H7 | 121.3° | 120.0° |
| C8 | C7 | C10 | H7 | 117.1° | 119.9° |
| C8 | C7 | C4 | C3 | 177.1° | 145.4° |
| C8 | C7 | C10 | C11 | 89.0° | 60.0° |
| C8 | C7 | C10 | C15 | 88.2° | 119.7° |
| C7 | C8 | H11 | H12 | 119.0° | 120.2° |
| C5 | C6 | C1 | H5 | 119.1° | 120.0° |
| C5 | C6 | C1 | H6 | 119.1° | 120.0° |
| C6 | C5 | C4 | C7 | 164.5° | 178.9° |
| C6 | C5 | C4 | C3 | 3.3° | 0.6° |
| C5 | C6 | C1 | C2 | 68.8° | 58.2° |
| C6 | C5 | N1 | H1 | 0.2° | 20.6° |
| C5 | C6 | H5 | H6 | 122.7° | 120.0° |
| C5 | C6 | C1 | H8 | 170.7° | 61.5° |
| C5 | C6 | C1 | H9 | 51.7° | 178.0° |
| C4 | C5 | C6 | C1 | 46.9° | 30.6° |
| C5 | C4 | C7 | C3 | 167.0° | 179.5° |
| C5 | C4 | C7 | C10 | 96.8° | 85.9° |
| C5 | C4 | C3 | C2 | 37.4° | 0.6° |
| C5 | C4 | C3 | O1 | 141.3° | 178.9° |
| C4 | C5 | N1 | H1 | 139.6° | 159.6° |
| C4 | C5 | C6 | H5 | 72.2° | 150.7° |
| C4 | C5 | C6 | H6 | 166.0° | 89.4° |
| C5 | C4 | C7 | H7 | 137.1° | 154.1° |
| C6 | C1 | C2 | H8 | 120.5° | 119.7° |
| C6 | C1 | C2 | H9 | 120.5° | 119.8° |
| C6 | C1 | C2 | C3 | 37.9° | 56.6° |
| C6 | C1 | C2 | H2 | 82.2° | 63.2° |
| C6 | C1 | C2 | H3 | 158.0° | 176.6° |
| C1 | C6 | H5 | H6 | 122.7° | 119.9° |
| C6 | C1 | H8 | H9 | 118.5° | 120.5° |
| C4 | C7 | C10 | H7 | 126.1° | 120.1° |
| C4 | C7 | C10 | C11 | 27.9° | 60.0° |
| C4 | C7 | C10 | C15 | 155.0° | 120.3° |
| C7 | C4 | C3 | C2 | 129.6° | 179.9° |
| C7 | C4 | C3 | O1 | 51.6° | 0.6° |
| C4 | C7 | C8 | H11 | 169.9° | 71.8° |
| C4 | C7 | C8 | H12 | 70.8° | 168.0° |
| C10 | C7 | C4 | C3 | 70.2° | 94.7° |
| C7 | C10 | C11 | C15 | 177.0° | 179.7° |
| C7 | C10 | C15 | O3 | 2.5° | 0.0° |
| C7 | C10 | C11 | C12 | 178.1° | 180.0° |
| C7 | C10 | C15 | C14 | 178.6° | 179.6° |
| C10 | C7 | C8 | H11 | 48.7° | 168.2° |
| C10 | C7 | C8 | H12 | 168.0° | 48.0° |
| C7 | C10 | C11 | H13 | 2.0° | 0.0° |
| C4 | C3 | C2 | C1 | 14.8° | 28.3° |
| C4 | C3 | C2 | O1 | 178.9° | 179.5° |
| C4 | C3 | C2 | H2 | 134.9° | 91.5° |
| C4 | C3 | C2 | H3 | 105.3° | 148.2° |
| C3 | C4 | C7 | H7 | 55.9° | 25.4° |
| C1 | C2 | C3 | H2 | 120.1° | 119.8° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | O1 | 164.1° | 152.3° |
| C1 | C2 | H2 | H3 | 119.7° | 120.2° |
| C2 | C1 | C6 | H5 | 50.3° | 178.2° |
| C2 | C1 | C6 | H6 | 172.1° | 61.8° |
| C2 | C1 | H8 | H9 | 118.5° | 120.4° |
| C11 | C10 | C15 | O3 | 179.7° | 179.7° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 1.4° | 0.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C7 | H7 | 153.9° | 180.0° |
| C10 | C11 | C12 | H14 | 179.8° | 180.0° |
| C10 | C15 | O3 | C14 | 178.8° | 179.6° |
| C10 | C15 | O3 | C16 | 175.1° | 180.0° |
| C15 | C10 | C11 | C12 | 1.1° | 0.3° |
| C10 | C15 | C14 | C13 | 1.0° | 0.7° |
| C15 | C10 | C7 | H7 | 28.9° | 0.3° |
| C15 | C10 | C11 | H13 | 178.9° | 179.7° |
| C10 | C15 | C14 | H16 | 179.0° | 179.7° |
| O3 | C15 | C14 | C13 | 179.8° | 179.7° |
| O3 | C15 | C14 | H16 | 0.2° | 0.1° |
| C15 | O3 | C16 | H17 | 180.0° | 60.0° |
| C15 | O3 | C16 | H18 | 60.0° | 60.0° |
| C15 | O3 | C16 | H19 | 60.0° | 180.0° |
| C16 | O3 | C15 | C14 | 6.1° | 0.4° |
| O3 | C16 | H17 | H18 | 120.0° | 120.1° |
| O3 | C16 | H17 | H19 | 120.0° | 120.0° |
| O3 | C16 | H18 | H19 | 120.0° | 120.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H15 | 179.8° | 180.0° |
| C3 | C2 | H2 | H3 | 119.8° | 120.3° |
| C3 | C2 | C1 | H8 | 158.4° | 63.1° |
| C3 | C2 | C1 | H9 | 82.6° | 176.4° |
| O1 | C3 | C2 | H2 | 44.0° | 87.9° |
| O1 | C3 | C2 | H3 | 75.8° | 32.3° |
| C15 | C14 | C13 | C12 | 0.2° | 0.4° |
| C15 | C14 | C13 | H16 | 180.0° | 179.6° |
| C15 | C14 | C13 | H15 | 179.8° | 179.7° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H16 | 179.8° | 180.0° |
| C14 | C13 | C12 | H14 | 179.8° | 179.9° |
| H2 | C2 | C1 | H8 | 38.3° | 177.1° |
| H2 | C2 | C1 | H9 | 157.3° | 56.6° |
| H3 | C2 | C1 | H8 | 81.5° | 56.9° |
| H3 | C2 | C1 | H9 | 37.5° | 63.6° |
| H5 | C6 | C1 | H8 | 70.2° | 58.5° |
| H5 | C6 | C1 | H9 | 170.8° | 62.0° |
| H6 | C6 | C1 | H8 | 51.6° | 178.5° |
| H6 | C6 | C1 | H9 | 67.4° | 58.0° |
| H7 | C7 | C8 | H11 | 68.7° | 48.3° |
| H7 | C7 | C8 | H12 | 50.6° | 71.9° |
| H13 | C11 | C12 | H14 | 0.2° | 0.0° |
| H14 | C12 | C13 | H15 | 0.2° | 0.0° |
| H15 | C13 | C14 | H16 | 0.2° | 0.1° |
| H17 | C16 | H18 | H19 | 120.0° | 119.9° |
