GR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.54Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C8 | C7 | sing | 1.56Å | 1.54Å | |
| C8 | C11 | sing | 1.52Å | 1.50Å | |
| C7 | O2 | sing | 1.44Å | 1.45Å | |
| O3 | C13 | sing | 1.45Å | 1.39Å | |
| O3 | C12 | sing | 1.35Å | 1.41Å | |
| O5 | C13 | sing | 1.45Å | 1.43Å | |
| O5 | C16 | sing | 1.35Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.39Å | |
| C11 | C12 | doub | 1.34Å | 1.34Å | |
| C11 | C10 | sing | 1.42Å | 1.48Å | |
| O2 | C10 | sing | 1.34Å | 1.43Å | |
| C16 | O4 | doub | 1.22Å | 1.21Å | |
| C16 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | doub | 1.33Å | 1.32Å | |
| C10 | O1 | doub | 1.22Å | 1.21Å | |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.2° | 119.9° |
| C3 | C2 | C1 | 122.4° | 120.3° |
| C3 | C2 | H1 | 118.8° | 119.9° |
| C2 | C3 | H2 | 120.4° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.9° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | H3 | 120.6° | 120.1° |
| C2 | C1 | C9 | 131.0° | 130.4° |
| C2 | C1 | C6 | 118.3° | 119.8° |
| C1 | C2 | H1 | 118.8° | 119.9° |
| C4 | C5 | C6 | 121.9° | 120.2° |
| C5 | C4 | H3 | 120.6° | 120.0° |
| C4 | C5 | H4 | 119.1° | 119.9° |
| C9 | C1 | C6 | 110.7° | 109.8° |
| C1 | C9 | C8 | 105.1° | 105.3° |
| C1 | C9 | H7 | 110.5° | 110.3° |
| C1 | C9 | H8 | 110.5° | 110.2° |
| C1 | C6 | C5 | 119.3° | 119.8° |
| C1 | C6 | C7 | 109.0° | 110.0° |
| C9 | C8 | C7 | 105.3° | 102.1° |
| C9 | C8 | C11 | 114.6° | 109.0° |
| C9 | C8 | H6 | 110.9° | 114.5° |
| C8 | C9 | H7 | 110.5° | 110.3° |
| C8 | C9 | H8 | 110.6° | 110.3° |
| C5 | C6 | C7 | 131.7° | 130.2° |
| C6 | C5 | H4 | 119.0° | 119.9° |
| C6 | C7 | C8 | 106.1° | 104.9° |
| C6 | C7 | O2 | 111.5° | 109.4° |
| C6 | C7 | H5 | 109.8° | 112.7° |
| C7 | C8 | C11 | 103.2° | 102.0° |
| C8 | C7 | O2 | 108.6° | 103.0° |
| C8 | C7 | H5 | 109.7° | 113.5° |
| C7 | C8 | H6 | 110.9° | 114.1° |
| C8 | C11 | C12 | 129.6° | 126.9° |
| C8 | C11 | C10 | 106.9° | 106.2° |
| C11 | C8 | H6 | 111.5° | 113.8° |
| C7 | O2 | C10 | 106.1° | 109.6° |
| O2 | C7 | H5 | 111.0° | 112.7° |
| C13 | O3 | C12 | 107.8° | 117.0° |
| O3 | C13 | O5 | 123.8° | 110.2° |
| O3 | C13 | C14 | 120.4° | 110.1° |
| O3 | C13 | H10 | 97.9° | 110.1° |
| O3 | C12 | C11 | 122.9° | 120.0° |
| O3 | C12 | H9 | 118.6° | 120.0° |
| C13 | O5 | C16 | 104.7° | 107.6° |
| O5 | C13 | C14 | 110.3° | 106.0° |
| O5 | C13 | H10 | 97.6° | 110.2° |
| O5 | C16 | O4 | 126.5° | 125.0° |
| O5 | C16 | C15 | 106.8° | 110.0° |
| C13 | C14 | C15 | 110.2° | 106.9° |
| C14 | C13 | H10 | 97.8° | 110.1° |
| C13 | C14 | H11 | 124.8° | 126.5° |
| C12 | C11 | C10 | 123.4° | 126.9° |
| C11 | C12 | H9 | 118.5° | 120.0° |
| C11 | C10 | O2 | 111.1° | 111.5° |
| C11 | C10 | O1 | 122.4° | 124.3° |
| O2 | C10 | O1 | 126.4° | 124.3° |
| O4 | C16 | C15 | 126.7° | 125.0° |
| C16 | C15 | C14 | 107.7° | 109.5° |
| C16 | C15 | C17 | 128.5° | 125.3° |
| C14 | C15 | C17 | 123.7° | 125.2° |
| C15 | C14 | H11 | 124.9° | 126.6° |
| C15 | C17 | H12 | 109.5° | 109.4° |
| C15 | C17 | H13 | 109.5° | 109.4° |
| C15 | C17 | H14 | 109.4° | 109.4° |
| H7 | C9 | H8 | 109.5° | 110.3° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C9 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C2 | C1 | C9 | C6 | 180.0° | 179.8° |
| C2 | C1 | C9 | C8 | 168.0° | 162.3° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | C7 | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| C2 | C1 | C9 | H7 | 72.7° | 78.8° |
| C2 | C1 | C9 | H8 | 48.7° | 43.3° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C4 | C5 | C6 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.7° | 179.8° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C1 | C9 | C8 | H7 | 119.3° | 119.0° |
| C1 | C9 | C8 | H8 | 119.3° | 118.9° |
| C9 | C1 | C6 | C5 | 179.8° | 179.6° |
| C9 | C1 | C6 | C7 | 0.2° | 0.0° |
| C1 | C9 | C8 | C7 | 18.4° | 26.7° |
| C1 | C9 | C8 | C11 | 131.1° | 134.0° |
| C9 | C1 | C2 | H1 | 0.2° | 0.1° |
| C1 | C9 | C8 | H6 | 101.6° | 97.2° |
| C1 | C9 | H7 | H8 | 122.0° | 122.0° |
| C6 | C1 | C9 | C8 | 11.9° | 17.6° |
| C1 | C6 | C5 | C7 | 179.6° | 179.6° |
| C1 | C6 | C7 | C8 | 11.6° | 17.3° |
| C1 | C6 | C7 | O2 | 106.5° | 92.6° |
| C6 | C1 | C2 | H1 | 179.8° | 179.7° |
| C1 | C6 | C5 | H4 | 179.9° | 179.7° |
| C1 | C6 | C7 | H5 | 130.1° | 141.2° |
| C6 | C1 | C9 | H7 | 107.4° | 101.4° |
| C6 | C1 | C9 | H8 | 131.2° | 136.5° |
| C9 | C8 | C7 | C6 | 18.5° | 26.6° |
| C9 | C8 | C7 | C11 | 120.5° | 112.7° |
| C9 | C8 | C7 | H6 | 120.0° | 124.2° |
| C9 | C8 | C11 | H6 | 127.0° | 129.2° |
| C9 | C8 | C7 | O2 | 101.5° | 87.9° |
| C9 | C8 | C11 | C12 | 79.5° | 86.9° |
| C9 | C8 | C11 | C10 | 103.3° | 92.9° |
| C9 | C8 | C7 | H5 | 137.0° | 150.0° |
| C8 | C9 | H7 | H8 | 122.0° | 122.0° |
| C5 | C6 | C7 | C8 | 168.0° | 163.1° |
| C5 | C6 | C7 | O2 | 73.9° | 87.0° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C5 | C6 | C7 | H5 | 49.5° | 39.1° |
| C6 | C7 | C8 | O2 | 120.0° | 114.4° |
| C6 | C7 | C8 | H5 | 118.5° | 123.4° |
| C6 | C7 | C8 | C11 | 139.0° | 139.3° |
| C6 | C7 | O2 | H5 | 122.7° | 126.2° |
| C6 | C7 | O2 | C10 | 136.6° | 139.0° |
| C7 | C6 | C5 | H4 | 0.3° | 0.1° |
| C6 | C7 | C8 | H6 | 101.5° | 97.6° |
| C7 | C8 | C11 | H6 | 119.0° | 123.4° |
| C8 | C7 | O2 | H5 | 120.7° | 122.7° |
| C7 | C8 | C11 | C12 | 166.5° | 165.6° |
| C7 | C8 | C11 | C10 | 10.6° | 14.5° |
| C8 | C7 | O2 | C10 | 20.0° | 27.9° |
| C7 | C8 | C9 | H7 | 100.9° | 92.3° |
| C7 | C8 | C9 | H8 | 137.7° | 145.6° |
| C11 | C8 | C7 | O2 | 19.1° | 24.9° |
| C8 | C11 | C12 | O3 | 2.6° | 0.1° |
| C8 | C11 | C12 | C10 | 176.7° | 179.8° |
| C8 | C11 | C10 | O2 | 1.1° | 1.9° |
| C8 | C11 | C10 | O1 | 179.2° | 178.0° |
| C11 | C8 | C7 | H5 | 102.5° | 97.3° |
| C11 | C8 | C9 | H7 | 11.8° | 15.0° |
| C11 | C8 | C9 | H8 | 109.6° | 107.0° |
| C8 | C11 | C12 | H9 | 177.4° | 180.0° |
| C7 | O2 | C10 | C11 | 13.2° | 19.6° |
| C7 | O2 | C10 | O1 | 167.1° | 160.3° |
| O2 | C7 | C8 | H6 | 138.5° | 148.0° |
| O3 | C13 | O5 | C14 | 153.9° | 119.1° |
| O3 | C13 | O5 | H10 | 104.8° | 121.7° |
| O3 | C13 | O5 | C16 | 150.3° | 119.2° |
| O3 | C13 | C14 | H10 | 103.9° | 121.6° |
| C13 | O3 | C12 | C11 | 168.8° | 179.9° |
| O3 | C13 | C14 | C15 | 150.6° | 119.3° |
| C13 | O3 | C12 | H9 | 11.2° | 0.0° |
| O3 | C13 | C14 | H11 | 29.4° | 60.8° |
| C12 | O3 | C13 | O5 | 78.6° | 68.4° |
| C12 | O3 | C13 | C14 | 72.8° | 175.0° |
| O3 | C12 | C11 | H9 | 180.0° | 179.9° |
| O3 | C12 | C11 | C10 | 179.3° | 179.9° |
| C12 | O3 | C13 | H10 | 176.8° | 53.4° |
| O5 | C13 | C14 | H10 | 101.2° | 119.2° |
| C13 | O5 | C16 | O4 | 179.8° | 179.9° |
| C13 | O5 | C16 | C15 | 1.7° | 0.0° |
| O5 | C13 | C14 | C15 | 4.3° | 0.1° |
| O5 | C13 | C14 | H11 | 175.7° | 180.0° |
| C16 | O5 | C13 | C14 | 3.6° | 0.1° |
| O5 | C16 | O4 | C15 | 178.2° | 180.0° |
| O5 | C16 | C15 | C14 | 0.7° | 0.0° |
| O5 | C16 | C15 | C17 | 178.4° | 180.0° |
| C16 | O5 | C13 | H10 | 104.9° | 119.1° |
| C13 | C14 | C15 | C16 | 3.0° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.2° | 180.0° |
| C12 | C11 | C10 | O2 | 178.4° | 178.0° |
| C12 | C11 | C10 | O1 | 1.9° | 2.1° |
| C12 | C11 | C8 | H6 | 47.4° | 42.2° |
| C11 | C10 | O2 | O1 | 179.7° | 179.9° |
| C10 | C11 | C8 | H6 | 129.7° | 137.9° |
| C10 | C11 | C12 | H9 | 0.7° | 0.2° |
| C10 | O2 | C7 | H5 | 100.7° | 94.8° |
| O4 | C16 | C15 | C14 | 177.7° | 180.0° |
| O4 | C16 | C15 | C17 | 0.1° | 0.0° |
| C16 | C15 | C14 | C17 | 177.8° | 180.0° |
| C16 | C15 | C14 | H11 | 177.0° | 180.0° |
| C16 | C15 | C17 | H12 | 180.0° | 90.0° |
| C16 | C15 | C17 | H13 | 60.0° | 30.0° |
| C16 | C15 | C17 | H14 | 60.0° | 150.0° |
| C15 | C14 | C13 | H10 | 105.5° | 119.2° |
| C14 | C15 | C17 | H12 | 2.7° | 90.0° |
| C14 | C15 | C17 | H13 | 122.7° | 150.0° |
| C14 | C15 | C17 | H14 | 117.3° | 30.0° |
| C17 | C15 | C14 | H11 | 0.8° | 0.0° |
| C15 | C17 | H12 | H13 | 120.0° | 120.0° |
| C15 | C17 | H12 | H14 | 120.0° | 120.0° |
| C15 | C17 | H13 | H14 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H5 | C7 | C8 | H6 | 17.0° | 25.9° |
| H6 | C8 | C9 | H7 | 139.1° | 143.8° |
| H6 | C8 | C9 | H8 | 17.7° | 21.7° |
| H10 | C13 | C14 | H11 | 74.5° | 60.8° |
| H12 | C17 | H13 | H14 | 120.0° | 120.1° |
