HRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| O2 | C1 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| C3 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.30Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N13 | C14 | sing | 1.33Å | 1.29Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.24Å | |
| N10 | C11 | sing | 1.38Å | 1.44Å | |
| C11 | C19 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C14 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | O17 | sing | 1.35Å | 1.24Å | |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.52Å | |
| O22 | C20 | doub | 1.21Å | 1.25Å | |
| C20 | O21 | sing | 1.35Å | 1.25Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| O21 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O2 | C1 | 117.0° | 117.0° |
| O2 | C3 | C8 | 119.2° | 120.0° |
| O2 | C3 | C4 | 121.6° | 120.1° |
| O2 | C1 | H11 | 109.5° | 109.4° |
| O2 | C1 | H13 | 109.4° | 109.5° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| C8 | C9 | N10 | 115.6° | 109.5° |
| C9 | C8 | C3 | 117.7° | 120.0° |
| C9 | C8 | C7 | 122.0° | 120.0° |
| C8 | C9 | H92 | 107.9° | 109.5° |
| C8 | C9 | H91 | 108.0° | 109.5° |
| C9 | N10 | C11 | 117.3° | 120.0° |
| N10 | C9 | H92 | 107.9° | 109.4° |
| N10 | C9 | H91 | 107.9° | 109.4° |
| C9 | N10 | H101 | 107.5° | 119.9° |
| C8 | C3 | C4 | 119.2° | 119.9° |
| C3 | C8 | C7 | 120.3° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H41 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.1° |
| C8 | C7 | H71 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H41 | 119.8° | 120.0° |
| C4 | C5 | H51 | 119.9° | 120.0° |
| N13 | C12 | C11 | 123.1° | 120.9° |
| C12 | N13 | C14 | 121.0° | 122.1° |
| N13 | C12 | H121 | 118.4° | 119.5° |
| C12 | C11 | N10 | 118.8° | 120.6° |
| C12 | C11 | C19 | 117.9° | 119.0° |
| C11 | C12 | H121 | 118.4° | 119.6° |
| C7 | C6 | C5 | 119.4° | 120.1° |
| C7 | C6 | H61 | 120.3° | 120.0° |
| C6 | C7 | H71 | 119.7° | 120.0° |
| C6 | C5 | H51 | 119.8° | 120.0° |
| C5 | C6 | H61 | 120.3° | 119.9° |
| N13 | C14 | C15 | 118.3° | 119.5° |
| N13 | C14 | C18 | 120.5° | 120.9° |
| O16 | C15 | C14 | 119.7° | 120.0° |
| O16 | C15 | O17 | 118.9° | 120.0° |
| N10 | C11 | C19 | 123.3° | 120.5° |
| C11 | N10 | H101 | 107.5° | 120.1° |
| C11 | C19 | C18 | 117.6° | 118.1° |
| C11 | C19 | C20 | 121.2° | 121.0° |
| C15 | C14 | C18 | 121.2° | 119.6° |
| C14 | C15 | O17 | 121.3° | 120.0° |
| C14 | C18 | C19 | 119.9° | 119.0° |
| C14 | C18 | H181 | 120.0° | 120.5° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C18 | C19 | C20 | 121.2° | 121.0° |
| C19 | C18 | H181 | 120.1° | 120.5° |
| C19 | C20 | O22 | 120.7° | 120.0° |
| C19 | C20 | O21 | 118.1° | 120.0° |
| O22 | C20 | O21 | 121.2° | 120.0° |
| C20 | O21 | H2 | 109.5° | 116.9° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C8 | C9 | 0.8° | 0.3° |
| O2 | C3 | C8 | C4 | 179.5° | 179.7° |
| O2 | C3 | C8 | C7 | 179.0° | 179.7° |
| O2 | C3 | C4 | C5 | 179.2° | 179.7° |
| C3 | O2 | C1 | H11 | 180.0° | 60.0° |
| C3 | O2 | C1 | H13 | 60.0° | 180.0° |
| C3 | O2 | C1 | H12 | 60.0° | 59.9° |
| O2 | C3 | C4 | H41 | 0.8° | 0.3° |
| C1 | O2 | C3 | C8 | 154.5° | 180.0° |
| C1 | O2 | C3 | C4 | 26.1° | 0.3° |
| O2 | C1 | H11 | H13 | 120.0° | 120.0° |
| O2 | C1 | H11 | H12 | 120.0° | 119.9° |
| O2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C8 | C9 | N10 | H92 | 120.9° | 120.1° |
| C8 | C9 | N10 | H91 | 120.9° | 120.0° |
| C9 | C8 | C3 | C7 | 178.2° | 180.0° |
| C9 | C8 | C3 | C4 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C8 | C9 | N10 | C11 | 157.0° | 179.9° |
| C9 | C8 | C7 | H71 | 1.1° | 0.0° |
| C8 | C9 | H92 | H91 | 117.2° | 120.0° |
| C8 | C9 | N10 | H101 | 35.8° | 0.0° |
| N10 | C9 | C8 | C3 | 140.9° | 80.0° |
| N10 | C9 | C8 | C7 | 41.0° | 100.0° |
| C9 | N10 | C11 | C12 | 28.4° | 5.7° |
| C9 | N10 | C11 | H101 | 121.1° | 179.9° |
| C9 | N10 | C11 | C19 | 150.3° | 174.6° |
| N10 | C9 | H92 | H91 | 117.2° | 119.9° |
| C8 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C8 | C7 | C6 | 0.8° | 0.0° |
| C8 | C3 | C4 | H41 | 179.7° | 179.9° |
| C3 | C8 | C7 | H71 | 179.2° | 180.0° |
| C3 | C8 | C9 | H92 | 98.2° | 159.9° |
| C3 | C8 | C9 | H91 | 20.0° | 40.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.0° |
| C3 | C4 | C5 | H41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H51 | 179.7° | 180.0° |
| C8 | C7 | C6 | H71 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | H61 | 179.2° | 180.0° |
| C7 | C8 | C9 | H92 | 79.9° | 20.0° |
| C7 | C8 | C9 | H91 | 161.9° | 140.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | H61 | 179.4° | 180.0° |
| N13 | C12 | C11 | H121 | 180.0° | 180.0° |
| N13 | C12 | C11 | N10 | 178.9° | 179.8° |
| N13 | C12 | C11 | C19 | 0.2° | 0.0° |
| C12 | N13 | C14 | C15 | 178.5° | 180.0° |
| C12 | N13 | C14 | C18 | 0.8° | 0.0° |
| C11 | C12 | N13 | C14 | 0.8° | 0.0° |
| C12 | C11 | N10 | C19 | 178.6° | 179.8° |
| C12 | C11 | C19 | C18 | 0.9° | 0.0° |
| C12 | C11 | C19 | C20 | 178.7° | 180.0° |
| C12 | C11 | N10 | H101 | 149.5° | 174.3° |
| C7 | C6 | C5 | H61 | 180.0° | 179.9° |
| C7 | C6 | C5 | H51 | 179.4° | 179.9° |
| C6 | C5 | C4 | H41 | 179.7° | 180.0° |
| C5 | C6 | C7 | H71 | 179.2° | 180.0° |
| N13 | C14 | C15 | O16 | 2.1° | 179.8° |
| N13 | C14 | C15 | C18 | 177.7° | 179.9° |
| N13 | C14 | C15 | O17 | 178.6° | 0.0° |
| N13 | C14 | C18 | C19 | 0.0° | 0.1° |
| C14 | N13 | C12 | H121 | 179.2° | 180.0° |
| N13 | C14 | C18 | H181 | 180.0° | 180.0° |
| O16 | C15 | C14 | O17 | 176.5° | 179.7° |
| O16 | C15 | C14 | C18 | 175.6° | 0.3° |
| O16 | C15 | O17 | H1 | 0.0° | 0.2° |
| N10 | C11 | C19 | C18 | 179.6° | 179.8° |
| N10 | C11 | C19 | C20 | 2.6° | 0.2° |
| C11 | N10 | C9 | H92 | 82.2° | 60.0° |
| C11 | N10 | C9 | H91 | 36.0° | 59.9° |
| N10 | C11 | C12 | H121 | 1.1° | 0.3° |
| C11 | C19 | C18 | C14 | 0.9° | 0.0° |
| C11 | C19 | C18 | C20 | 177.8° | 180.0° |
| C11 | C19 | C20 | O22 | 1.8° | 5.6° |
| C11 | C19 | C20 | O21 | 176.4° | 174.4° |
| C19 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C19 | C18 | H181 | 179.1° | 180.0° |
| C19 | C11 | N10 | H101 | 29.1° | 5.5° |
| C15 | C14 | C18 | C19 | 177.6° | 180.0° |
| C15 | C14 | C18 | H181 | 2.4° | 0.1° |
| C14 | C15 | O17 | H1 | 176.5° | 179.9° |
| C18 | C14 | C15 | O17 | 0.9° | 180.0° |
| C14 | C18 | C19 | H181 | 180.0° | 180.0° |
| C14 | C18 | C19 | C20 | 178.6° | 180.0° |
| C18 | C19 | C20 | O22 | 179.5° | 174.4° |
| C18 | C19 | C20 | O21 | 1.2° | 5.6° |
| C19 | C20 | O22 | O21 | 178.2° | 180.0° |
| C20 | C19 | C18 | H181 | 1.3° | 0.0° |
| C19 | C20 | O21 | H2 | 178.2° | 180.0° |
| O22 | C20 | O21 | H2 | 0.0° | 0.0° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
| H41 | C4 | C5 | H51 | 0.3° | 0.0° |
| H51 | C5 | C6 | H61 | 0.6° | 0.0° |
| H61 | C6 | C7 | H71 | 0.8° | 0.0° |
| H92 | C9 | N10 | H101 | 156.7° | 120.1° |
| H91 | C9 | N10 | H101 | 85.1° | 120.0° |
