HR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | N2 | sing | 1.46Å | 1.52Å | |
| C4 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.24Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| O2 | C1 | doub | 1.22Å | 1.39Å | |
| C17 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.33Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.33Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.34Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.41Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | O4 | sing | 1.35Å | 1.27Å | |
| C10 | H08 | sing | 1.09Å | 1.10Å | |
| C10 | H09 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H01 | sing | 1.08Å | 1.08Å | |
| C6 | H02 | sing | 1.08Å | 1.08Å | |
| C8 | H05 | sing | 1.09Å | 1.10Å | |
| C8 | H04 | sing | 1.09Å | 1.10Å | |
| C9 | H07 | sing | 1.09Å | 1.10Å | |
| C9 | H06 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H03 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 115.6° | 109.4° |
| C10 | C11 | C12 | 124.3° | 109.5° |
| C11 | C10 | H08 | 107.9° | 109.5° |
| C11 | C10 | H09 | 107.9° | 109.4° |
| C10 | C11 | H10 | 105.6° | 109.5° |
| C10 | C11 | H11 | 105.6° | 109.5° |
| C10 | C9 | C8 | 113.0° | 109.4° |
| C9 | C10 | H08 | 107.9° | 109.5° |
| C9 | C10 | H09 | 107.9° | 109.4° |
| C10 | C9 | H07 | 108.6° | 109.4° |
| C10 | C9 | H06 | 108.6° | 109.5° |
| C11 | C12 | C17 | 119.9° | 120.0° |
| C11 | C12 | C13 | 126.7° | 120.0° |
| C12 | C11 | H10 | 105.6° | 109.5° |
| C12 | C11 | H11 | 105.6° | 109.5° |
| C9 | C8 | N2 | 125.3° | 109.5° |
| C9 | C8 | H05 | 105.4° | 109.5° |
| C9 | C8 | H04 | 105.4° | 109.5° |
| C8 | C9 | H07 | 108.6° | 109.4° |
| C8 | C9 | H06 | 108.6° | 109.5° |
| C8 | N2 | C3 | 126.7° | 120.0° |
| N2 | C8 | H05 | 105.4° | 109.5° |
| N2 | C8 | H04 | 105.4° | 109.5° |
| C8 | N2 | H03 | 105.0° | 120.0° |
| N1 | C4 | C3 | 127.0° | 120.9° |
| C4 | N1 | C5 | 122.3° | 122.1° |
| N1 | C4 | H01 | 116.5° | 119.6° |
| C4 | C3 | N2 | 120.1° | 120.5° |
| C4 | C3 | C7 | 112.8° | 119.0° |
| C3 | C4 | H01 | 116.5° | 119.5° |
| N1 | C5 | C1 | 117.2° | 119.6° |
| N1 | C5 | C6 | 117.0° | 121.0° |
| C17 | C12 | C13 | 113.4° | 120.0° |
| C12 | C17 | C16 | 127.3° | 120.0° |
| C12 | C17 | H16 | 116.3° | 120.0° |
| C12 | C13 | C14 | 123.7° | 120.0° |
| C12 | C13 | H12 | 118.1° | 120.0° |
| O2 | C1 | C5 | 125.6° | 120.0° |
| O2 | C1 | O1 | 113.8° | 120.0° |
| C17 | C16 | C15 | 116.4° | 120.0° |
| C16 | C17 | H16 | 116.4° | 120.0° |
| C17 | C16 | H15 | 121.8° | 120.0° |
| N2 | C3 | C7 | 127.1° | 120.5° |
| C3 | N2 | H03 | 105.0° | 120.0° |
| C13 | C14 | C15 | 118.4° | 120.0° |
| C14 | C13 | H12 | 118.1° | 120.0° |
| C13 | C14 | H13 | 120.8° | 120.0° |
| C3 | C7 | C6 | 115.2° | 118.1° |
| C3 | C7 | C2 | 123.0° | 120.9° |
| C16 | C15 | C14 | 120.9° | 120.0° |
| C16 | C15 | H14 | 119.6° | 120.0° |
| C15 | C16 | H15 | 121.8° | 120.1° |
| C14 | C15 | H14 | 119.6° | 120.0° |
| C15 | C14 | H13 | 120.8° | 120.0° |
| C1 | C5 | C6 | 125.4° | 119.5° |
| C5 | C1 | O1 | 119.9° | 120.0° |
| C5 | C6 | C7 | 124.8° | 118.9° |
| C5 | C6 | H02 | 117.6° | 120.5° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| C6 | C7 | C2 | 121.7° | 120.9° |
| C7 | C6 | H02 | 117.6° | 120.6° |
| C7 | C2 | O3 | 118.9° | 120.0° |
| C7 | C2 | O4 | 125.0° | 120.0° |
| O3 | C2 | O4 | 116.0° | 120.0° |
| C2 | O4 | H2 | 109.5° | 117.0° |
| H08 | C10 | H09 | 109.5° | 109.5° |
| H05 | C8 | H04 | 109.4° | 109.4° |
| H07 | C9 | H06 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H08 | 120.9° | 120.0° |
| C11 | C10 | C9 | H09 | 120.9° | 119.9° |
| C10 | C11 | C12 | H10 | 122.0° | 120.0° |
| C10 | C11 | C12 | H11 | 122.0° | 120.0° |
| C11 | C10 | C9 | C8 | 159.5° | 180.0° |
| C10 | C11 | C12 | C17 | 6.1° | 90.0° |
| C10 | C11 | C12 | C13 | 173.6° | 90.0° |
| C11 | C10 | H08 | H09 | 117.2° | 120.0° |
| C11 | C10 | C9 | H07 | 39.1° | 60.1° |
| C11 | C10 | C9 | H06 | 79.9° | 60.0° |
| C10 | C11 | H10 | H11 | 113.3° | 120.0° |
| C9 | C10 | C11 | C12 | 100.6° | 180.0° |
| C10 | C9 | C8 | H07 | 120.5° | 119.9° |
| C10 | C9 | C8 | H06 | 120.5° | 120.1° |
| C10 | C9 | C8 | N2 | 129.2° | 180.0° |
| C9 | C10 | H08 | H09 | 117.2° | 120.1° |
| C10 | C9 | C8 | H05 | 7.1° | 60.0° |
| C10 | C9 | C8 | H04 | 108.6° | 59.9° |
| C10 | C9 | H07 | H06 | 118.4° | 120.1° |
| C9 | C10 | C11 | H10 | 21.4° | 59.9° |
| C9 | C10 | C11 | H11 | 137.4° | 60.0° |
| C11 | C12 | C17 | C13 | 179.7° | 180.0° |
| C11 | C12 | C17 | C16 | 179.6° | 179.4° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C11 | C10 | H08 | 20.3° | 60.0° |
| C12 | C11 | C10 | H09 | 138.6° | 60.0° |
| C11 | C12 | C13 | H12 | 0.4° | 0.2° |
| C11 | C12 | C17 | H16 | 0.4° | 0.3° |
| C12 | C11 | H10 | H11 | 113.3° | 120.0° |
| C9 | C8 | N2 | H05 | 122.2° | 120.0° |
| C9 | C8 | N2 | H04 | 122.2° | 120.0° |
| C9 | C8 | N2 | C3 | 122.3° | 180.0° |
| C8 | C9 | C10 | H08 | 79.6° | 60.0° |
| C8 | C9 | C10 | H09 | 38.7° | 60.1° |
| C9 | C8 | H05 | H04 | 112.9° | 120.0° |
| C8 | C9 | H07 | H06 | 118.4° | 120.0° |
| C9 | C8 | N2 | H03 | 0.0° | 0.0° |
| C8 | N2 | C3 | C4 | 43.1° | 5.7° |
| C8 | N2 | C3 | H03 | 122.3° | 180.0° |
| C8 | N2 | C3 | C7 | 136.2° | 174.5° |
| N2 | C8 | H05 | H04 | 112.9° | 120.0° |
| N2 | C8 | C9 | H07 | 110.3° | 60.0° |
| N2 | C8 | C9 | H06 | 8.7° | 60.0° |
| N1 | C4 | C3 | H01 | 180.0° | 179.9° |
| N1 | C4 | C3 | N2 | 174.7° | 179.8° |
| N1 | C4 | C3 | C7 | 5.9° | 0.0° |
| C4 | N1 | C5 | C1 | 166.9° | 179.9° |
| C4 | N1 | C5 | C6 | 6.7° | 0.0° |
| C3 | C4 | N1 | C5 | 11.3° | 0.0° |
| C4 | C3 | N2 | C7 | 179.3° | 179.7° |
| C4 | C3 | C7 | C6 | 2.2° | 0.0° |
| C4 | C3 | C7 | C2 | 179.7° | 180.0° |
| C4 | C3 | N2 | H03 | 165.4° | 174.3° |
| N1 | C5 | C1 | O2 | 1.4° | 180.0° |
| N1 | C5 | C1 | C6 | 173.1° | 180.0° |
| N1 | C5 | C1 | O1 | 168.6° | 0.0° |
| N1 | C5 | C6 | C7 | 1.6° | 0.0° |
| C5 | N1 | C4 | H01 | 168.7° | 180.0° |
| N1 | C5 | C6 | H02 | 178.4° | 179.9° |
| C12 | C17 | C16 | H16 | 180.0° | 179.1° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.8° |
| C17 | C12 | C13 | H12 | 179.9° | 179.8° |
| C17 | C12 | C11 | H10 | 128.1° | 30.0° |
| C17 | C12 | C11 | H11 | 115.9° | 150.0° |
| C12 | C17 | C16 | H15 | 179.8° | 179.2° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C17 | H16 | 179.8° | 179.7° |
| C13 | C12 | C11 | H10 | 51.5° | 150.0° |
| C13 | C12 | C11 | H11 | 64.4° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| O2 | C1 | C5 | O1 | 170.0° | 180.0° |
| O2 | C1 | C5 | C6 | 174.5° | 0.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.5° |
| C17 | C16 | C15 | H14 | 179.9° | 179.4° |
| N2 | C3 | C7 | C6 | 177.2° | 179.7° |
| N2 | C3 | C7 | C2 | 0.3° | 0.2° |
| N2 | C3 | C4 | H01 | 5.3° | 0.3° |
| C3 | N2 | C8 | H05 | 115.5° | 60.0° |
| C3 | N2 | C8 | H04 | 0.2° | 60.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 179.9° | 180.0° |
| C3 | C7 | C6 | C5 | 6.1° | 0.0° |
| C3 | C7 | C6 | C2 | 177.5° | 179.9° |
| C3 | C7 | C2 | O3 | 6.6° | 5.6° |
| C3 | C7 | C2 | O4 | 171.6° | 174.4° |
| C7 | C3 | C4 | H01 | 174.1° | 179.9° |
| C3 | C7 | C6 | H02 | 173.9° | 180.0° |
| C7 | C3 | N2 | H03 | 13.9° | 5.5° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H16 | 179.8° | 179.9° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | H15 | 179.9° | 179.5° |
| C1 | C5 | C6 | C7 | 174.7° | 180.0° |
| C1 | C5 | C6 | H02 | 5.3° | 0.1° |
| C5 | C1 | O1 | H1 | 171.2° | 180.0° |
| C6 | C5 | C1 | O1 | 4.4° | 180.0° |
| C5 | C6 | C7 | H02 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 176.4° | 180.0° |
| C6 | C7 | C2 | O3 | 170.8° | 174.4° |
| C6 | C7 | C2 | O4 | 11.1° | 5.7° |
| C7 | C2 | O3 | O4 | 178.3° | 180.0° |
| C2 | C7 | C6 | H02 | 3.6° | 0.1° |
| C7 | C2 | O4 | H2 | 178.2° | 180.0° |
| O3 | C2 | O4 | H2 | 0.0° | 0.0° |
| H08 | C10 | C9 | H07 | 159.9° | 59.9° |
| H08 | C10 | C9 | H06 | 41.0° | 180.0° |
| H08 | C10 | C11 | H10 | 142.3° | 180.0° |
| H08 | C10 | C11 | H11 | 101.7° | 60.0° |
| H09 | C10 | C9 | H07 | 81.8° | 180.0° |
| H09 | C10 | C9 | H06 | 159.2° | 59.9° |
| H09 | C10 | C11 | H10 | 99.4° | 60.0° |
| H09 | C10 | C11 | H11 | 16.6° | 179.9° |
| H12 | C13 | C14 | H13 | 0.0° | 0.0° |
| H14 | C15 | C14 | H13 | 0.1° | 0.1° |
| H14 | C15 | C16 | H15 | 0.1° | 0.6° |
| H16 | C17 | C16 | H15 | 0.2° | 0.1° |
| H05 | C8 | C9 | H07 | 127.6° | 179.9° |
| H05 | C8 | C9 | H06 | 113.5° | 60.0° |
| H05 | C8 | N2 | H03 | 122.2° | 120.0° |
| H04 | C8 | C9 | H07 | 11.9° | 60.0° |
| H04 | C8 | C9 | H06 | 130.8° | 180.0° |
| H04 | C8 | N2 | H03 | 122.1° | 120.0° |
