OLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.24Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.49Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.25Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.32Å | |
| N1 | C2 | sing | 1.34Å | 1.29Å | |
| C3 | C1 | doub | 1.40Å | 1.49Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.40Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | S1 | sing | 1.77Å | 1.80Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C1 | C7 | sing | 1.38Å | 1.66Å | Aromatic |
| C1 | S1 | sing | 1.77Å | 1.97Å | |
| C9 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.36Å | 1.42Å | Aromatic |
| N2 | C13 | sing | 1.40Å | 1.44Å | |
| C13 | N4 | doub | 1.32Å | 1.48Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.31Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.28Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.49Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.52Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.28Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C18 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | O3 | sing | 1.43Å | 1.40Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 124.8° | 120.7° |
| C4 | C5 | C6 | 124.7° | 120.8° |
| C5 | C4 | H2 | 117.6° | 119.6° |
| C4 | C5 | H3 | 117.7° | 119.6° |
| C4 | C3 | N1 | 138.6° | 128.0° |
| C4 | C3 | C1 | 115.2° | 117.5° |
| C3 | C4 | H2 | 117.6° | 119.7° |
| C5 | C6 | C8 | 115.9° | 120.3° |
| C5 | C6 | C7 | 128.2° | 119.4° |
| C6 | C5 | H3 | 117.7° | 119.6° |
| C3 | N1 | C2 | 131.7° | 118.7° |
| N1 | C3 | C1 | 106.3° | 114.5° |
| C3 | N1 | H1 | 114.1° | 120.6° |
| N1 | C2 | O1 | 126.1° | 127.0° |
| N1 | C2 | S1 | 106.8° | 106.1° |
| C2 | N1 | H1 | 114.2° | 120.7° |
| C3 | C1 | C7 | 114.3° | 121.6° |
| C3 | C1 | S1 | 106.9° | 106.1° |
| O1 | C2 | S1 | 127.2° | 126.9° |
| C8 | C6 | C7 | 115.9° | 120.3° |
| C6 | C8 | C10 | 108.8° | 109.5° |
| C6 | C8 | C9 | 111.2° | 109.5° |
| C6 | C8 | H5 | 109.6° | 109.5° |
| C6 | C7 | C1 | 112.9° | 119.9° |
| C6 | C7 | H4 | 123.5° | 120.0° |
| C2 | S1 | C1 | 88.4° | 94.7° |
| C10 | C8 | C9 | 107.9° | 109.4° |
| C10 | C8 | H5 | 109.6° | 109.4° |
| C8 | C10 | H6 | 109.5° | 109.4° |
| C8 | C10 | H7 | 109.5° | 109.5° |
| C8 | C10 | H8 | 109.5° | 109.5° |
| C8 | C9 | C11 | 126.8° | 125.8° |
| C8 | C9 | N3 | 122.8° | 125.8° |
| C9 | C8 | H5 | 109.7° | 109.4° |
| C7 | C1 | S1 | 138.9° | 132.3° |
| C1 | C7 | H4 | 123.6° | 120.1° |
| C11 | C9 | N3 | 110.4° | 108.4° |
| C9 | C11 | C12 | 107.3° | 108.0° |
| C9 | C11 | H10 | 126.3° | 126.1° |
| C9 | N3 | N2 | 107.5° | 108.2° |
| C11 | C12 | N2 | 107.3° | 107.6° |
| C12 | C11 | H10 | 126.4° | 126.0° |
| C11 | C12 | H11 | 126.4° | 126.2° |
| N3 | N2 | C12 | 107.5° | 107.8° |
| N3 | N2 | C13 | 124.4° | 126.1° |
| C12 | N2 | C13 | 128.1° | 126.1° |
| N2 | C12 | H11 | 126.3° | 126.2° |
| N2 | C13 | N4 | 118.7° | 119.6° |
| N2 | C13 | C17 | 121.1° | 119.6° |
| N4 | C13 | C17 | 120.2° | 120.8° |
| C13 | N4 | C14 | 120.2° | 121.7° |
| C13 | C17 | C16 | 119.7° | 119.1° |
| C13 | C17 | H9 | 120.1° | 120.4° |
| N4 | C14 | C15 | 119.8° | 120.7° |
| N4 | C14 | H12 | 120.1° | 119.6° |
| C17 | C16 | C15 | 120.0° | 118.5° |
| C16 | C17 | H9 | 120.1° | 120.5° |
| C17 | C16 | H13 | 120.0° | 120.7° |
| C14 | C15 | C16 | 120.0° | 119.2° |
| C14 | C15 | O2 | 119.7° | 120.4° |
| C15 | C14 | H12 | 120.1° | 119.6° |
| C16 | C15 | O2 | 120.3° | 120.4° |
| C15 | C16 | H13 | 120.0° | 120.8° |
| C15 | O2 | C18 | 114.9° | 117.0° |
| O2 | C18 | C19 | 108.7° | 109.5° |
| O2 | C18 | H14 | 109.6° | 109.5° |
| O2 | C18 | H15 | 109.7° | 109.5° |
| C18 | C19 | O3 | 109.4° | 109.4° |
| C19 | C18 | H14 | 109.7° | 109.4° |
| C19 | C18 | H15 | 109.7° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| O3 | C19 | H16 | 109.5° | 109.4° |
| O3 | C19 | H17 | 109.5° | 109.5° |
| C19 | O3 | H18 | 109.5° | 114.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 179.9° | 179.9° |
| C5 | C4 | C3 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | N1 | C1 | 179.8° | 179.9° |
| C4 | C3 | N1 | C2 | 180.0° | 179.9° |
| C4 | C3 | C1 | C7 | 0.0° | 0.0° |
| C4 | C3 | C1 | S1 | 180.0° | 180.0° |
| C4 | C3 | N1 | H1 | 0.0° | 0.4° |
| C3 | C4 | C5 | H3 | 179.8° | 179.9° |
| C5 | C6 | C8 | C7 | 179.2° | 179.9° |
| C5 | C6 | C8 | C10 | 132.5° | 59.9° |
| C5 | C6 | C8 | C9 | 108.8° | 60.0° |
| C5 | C6 | C7 | C1 | 0.6° | 0.1° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 179.4° | 179.9° |
| C5 | C6 | C8 | H5 | 12.7° | 180.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | O1 | 179.7° | 180.0° |
| C3 | N1 | C2 | S1 | 0.2° | 0.0° |
| N1 | C3 | C1 | C7 | 179.9° | 179.9° |
| N1 | C3 | C1 | S1 | 0.1° | 0.1° |
| N1 | C3 | C4 | H2 | 0.1° | 0.1° |
| C2 | N1 | C3 | C1 | 0.2° | 0.0° |
| N1 | C2 | O1 | S1 | 179.9° | 180.0° |
| N1 | C2 | S1 | C1 | 0.0° | 0.0° |
| C3 | C1 | C7 | C6 | 0.3° | 0.0° |
| C3 | C1 | S1 | C2 | 0.0° | 0.0° |
| C3 | C1 | C7 | S1 | 180.0° | 180.0° |
| C1 | C3 | N1 | H1 | 179.8° | 179.7° |
| C1 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C1 | C7 | H4 | 179.7° | 180.0° |
| O1 | C2 | S1 | C1 | 179.8° | 180.0° |
| O1 | C2 | N1 | H1 | 0.3° | 0.3° |
| C6 | C8 | C10 | C9 | 120.7° | 120.0° |
| C6 | C8 | C10 | H5 | 119.8° | 120.1° |
| C6 | C8 | C9 | H5 | 121.4° | 120.0° |
| C8 | C6 | C7 | C1 | 179.7° | 180.0° |
| C6 | C8 | C9 | C11 | 47.2° | 85.0° |
| C6 | C8 | C9 | N3 | 133.1° | 95.0° |
| C8 | C6 | C5 | H3 | 0.3° | 0.1° |
| C8 | C6 | C7 | H4 | 0.3° | 0.0° |
| C6 | C8 | C10 | H6 | 180.0° | 60.0° |
| C6 | C8 | C10 | H7 | 60.0° | 180.0° |
| C6 | C8 | C10 | H8 | 60.0° | 60.0° |
| C7 | C6 | C8 | C10 | 46.7° | 120.0° |
| C7 | C6 | C8 | C9 | 72.0° | 120.0° |
| C6 | C7 | C1 | H4 | 180.0° | 180.0° |
| C6 | C7 | C1 | S1 | 179.8° | 180.0° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C7 | C6 | C8 | H5 | 166.5° | 0.0° |
| C2 | S1 | C1 | C7 | 179.9° | 179.9° |
| S1 | C2 | N1 | H1 | 179.8° | 179.7° |
| C10 | C8 | C9 | H5 | 119.4° | 119.9° |
| C10 | C8 | C9 | C11 | 166.4° | 35.1° |
| C10 | C8 | C9 | N3 | 13.9° | 145.0° |
| C8 | C10 | H6 | H7 | 120.0° | 120.0° |
| C8 | C10 | H6 | H8 | 120.0° | 120.0° |
| C8 | C10 | H7 | H8 | 120.0° | 120.1° |
| C8 | C9 | C11 | N3 | 179.8° | 180.0° |
| C8 | C9 | C11 | C12 | 179.8° | 180.0° |
| C8 | C9 | N3 | N2 | 179.9° | 180.0° |
| C9 | C8 | C10 | H6 | 59.3° | 180.0° |
| C9 | C8 | C10 | H7 | 60.7° | 60.0° |
| C9 | C8 | C10 | H8 | 179.3° | 60.0° |
| C8 | C9 | C11 | H10 | 0.2° | 0.1° |
| S1 | C1 | C7 | H4 | 0.2° | 0.0° |
| C9 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C9 | N3 | N2 | 0.3° | 0.0° |
| C9 | C11 | C12 | N2 | 0.2° | 0.1° |
| C11 | C9 | C8 | H5 | 74.2° | 155.0° |
| C9 | C11 | C12 | H11 | 179.8° | 179.9° |
| N3 | C9 | C11 | C12 | 0.1° | 0.1° |
| C9 | N3 | N2 | C12 | 0.4° | 0.0° |
| C9 | N3 | N2 | C13 | 179.7° | 180.0° |
| N3 | C9 | C8 | H5 | 105.5° | 25.0° |
| N3 | C9 | C11 | H10 | 179.9° | 179.9° |
| C11 | C12 | N2 | N3 | 0.4° | 0.1° |
| C11 | C12 | N2 | H11 | 180.0° | 179.9° |
| C11 | C12 | N2 | C13 | 179.6° | 179.9° |
| N3 | N2 | C12 | C13 | 179.3° | 180.0° |
| N3 | N2 | C13 | N4 | 2.8° | 180.0° |
| N3 | N2 | C13 | C17 | 176.6° | 0.3° |
| N3 | N2 | C12 | H11 | 179.6° | 179.9° |
| C12 | N2 | C13 | N4 | 178.0° | 0.0° |
| C12 | N2 | C13 | C17 | 2.6° | 179.7° |
| N2 | C12 | C11 | H10 | 179.8° | 179.9° |
| N2 | C13 | N4 | C17 | 179.4° | 179.7° |
| N2 | C13 | N4 | C14 | 179.5° | 179.7° |
| N2 | C13 | C17 | C16 | 179.6° | 179.7° |
| N2 | C13 | C17 | H9 | 0.4° | 0.3° |
| C13 | N2 | C12 | H11 | 0.4° | 0.1° |
| N4 | C13 | C17 | C16 | 0.2° | 0.0° |
| C13 | N4 | C14 | C15 | 0.2° | 0.0° |
| N4 | C13 | C17 | H9 | 179.8° | 180.0° |
| C13 | N4 | C14 | H12 | 179.8° | 180.0° |
| C17 | C13 | N4 | C14 | 0.1° | 0.1° |
| C13 | C17 | C16 | H9 | 180.0° | 180.0° |
| C13 | C17 | C16 | C15 | 0.0° | 0.0° |
| C13 | C17 | C16 | H13 | 180.0° | 180.0° |
| N4 | C14 | C15 | H12 | 180.0° | 180.0° |
| N4 | C14 | C15 | C16 | 0.4° | 0.0° |
| N4 | C14 | C15 | O2 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | O2 | 179.8° | 180.0° |
| C14 | C15 | C16 | O2 | 179.5° | 180.0° |
| C14 | C15 | O2 | C18 | 92.4° | 0.0° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C16 | C15 | O2 | C18 | 88.1° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 179.6° | 180.0° |
| C15 | O2 | C18 | C19 | 148.5° | 180.0° |
| O2 | C15 | C14 | H12 | 0.1° | 0.0° |
| O2 | C15 | C16 | H13 | 0.2° | 0.0° |
| C15 | O2 | C18 | H14 | 28.6° | 60.0° |
| C15 | O2 | C18 | H15 | 91.6° | 60.0° |
| O2 | C18 | C19 | H14 | 119.9° | 120.0° |
| O2 | C18 | C19 | H15 | 119.9° | 120.0° |
| O2 | C18 | C19 | O3 | 89.0° | 65.0° |
| O2 | C18 | H14 | H15 | 120.4° | 120.0° |
| O2 | C18 | C19 | H16 | 151.0° | 175.0° |
| O2 | C18 | C19 | H17 | 31.0° | 55.0° |
| C18 | C19 | O3 | H16 | 120.0° | 120.0° |
| C18 | C19 | O3 | H17 | 120.0° | 120.0° |
| C19 | C18 | H14 | H15 | 120.4° | 120.0° |
| C18 | C19 | H16 | H17 | 120.1° | 120.0° |
| C18 | C19 | O3 | H18 | 180.0° | 180.0° |
| O3 | C19 | C18 | H14 | 30.9° | 175.0° |
| O3 | C19 | C18 | H15 | 151.1° | 55.0° |
| O3 | C19 | H16 | H17 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.1° |
| H5 | C8 | C10 | H6 | 60.2° | 60.1° |
| H5 | C8 | C10 | H7 | 179.8° | 59.9° |
| H5 | C8 | C10 | H8 | 59.9° | 180.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | C16 | H13 | 0.0° | 0.0° |
| H10 | C11 | C12 | H11 | 0.2° | 0.2° |
| H14 | C18 | C19 | H16 | 89.1° | 55.0° |
| H14 | C18 | C19 | H17 | 150.8° | 65.0° |
| H15 | C18 | C19 | H16 | 31.1° | 65.0° |
| H15 | C18 | C19 | H17 | 88.9° | 175.0° |
| H16 | C19 | O3 | H18 | 60.0° | 60.0° |
| H17 | C19 | O3 | H18 | 60.0° | 60.0° |
