OY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | doub | 1.22Å | 1.23Å | |
| O6 | P1 | doub | 1.48Å | 1.52Å | |
| O2 | C12 | sing | 1.36Å | 1.24Å | |
| O1 | C1 | sing | 1.35Å | 1.23Å | |
| C1 | C2 | sing | 1.40Å | 1.35Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | doub | 1.36Å | 1.35Å | |
| C12 | C11 | sing | 1.42Å | 1.41Å | |
| C2 | N1 | doub | 1.33Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.36Å | 1.37Å | |
| N1 | C10 | sing | 1.32Å | 1.36Å | |
| C10 | C11 | doub | 1.41Å | 1.49Å | |
| C11 | C16 | sing | 1.41Å | 1.41Å | |
| O3 | P1 | sing | 1.61Å | 1.61Å | |
| O3 | C17 | sing | 1.43Å | 1.46Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| P1 | O4 | sing | 1.61Å | 1.52Å | |
| N2 | C15 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C4 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| O5 | H21 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | O1 | 120.2° | 120.0° |
| O7 | C1 | C2 | 119.9° | 120.0° |
| O6 | P1 | O3 | 105.0° | 109.5° |
| O6 | P1 | O5 | 113.2° | 109.5° |
| O6 | P1 | O4 | 113.1° | 109.5° |
| O2 | C12 | C13 | 120.5° | 120.4° |
| O2 | C12 | C11 | 119.7° | 120.4° |
| O1 | C1 | C2 | 119.9° | 120.0° |
| C1 | O1 | H19 | 109.5° | 114.0° |
| C1 | C2 | N1 | 118.5° | 120.0° |
| C1 | C2 | C3 | 123.6° | 120.0° |
| C14 | C13 | C12 | 123.2° | 119.7° |
| C14 | C13 | N2 | 117.8° | 119.7° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| C13 | C12 | C11 | 119.8° | 119.2° |
| C12 | C13 | N2 | 119.0° | 120.6° |
| C12 | C11 | C10 | 122.0° | 120.7° |
| C12 | C11 | C16 | 119.1° | 118.6° |
| N1 | C2 | C3 | 117.7° | 120.0° |
| C2 | N1 | C10 | 129.1° | 120.0° |
| C2 | N1 | H14 | 115.4° | 120.0° |
| C2 | C3 | C4 | 112.0° | 109.5° |
| C2 | C3 | H1 | 108.8° | 109.5° |
| C2 | C3 | H2 | 108.8° | 109.5° |
| C13 | N2 | C15 | 122.2° | 121.5° |
| C13 | N2 | H15 | 119.0° | 119.3° |
| N1 | C10 | C11 | 120.7° | 120.0° |
| N1 | C10 | H7 | 119.6° | 120.1° |
| C10 | N1 | H14 | 115.5° | 120.0° |
| C10 | C11 | C16 | 118.9° | 120.7° |
| C11 | C10 | H7 | 119.7° | 120.0° |
| C11 | C16 | C15 | 119.2° | 119.4° |
| C11 | C16 | C17 | 121.6° | 120.3° |
| P1 | O3 | C17 | 119.4° | 123.0° |
| O3 | P1 | O5 | 105.1° | 109.5° |
| O3 | P1 | O4 | 105.8° | 109.5° |
| O3 | C17 | C16 | 109.4° | 109.5° |
| O3 | C17 | H13 | 109.5° | 109.5° |
| O3 | C17 | H12 | 109.5° | 109.4° |
| O5 | P1 | O4 | 113.6° | 109.5° |
| P1 | O5 | H21 | 109.5° | 114.0° |
| P1 | O4 | H20 | 109.5° | 114.0° |
| N2 | C15 | C16 | 120.8° | 120.8° |
| N2 | C15 | H11 | 119.6° | 119.6° |
| C15 | N2 | H15 | 118.9° | 119.2° |
| C3 | C4 | C9 | 120.7° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C4 | C3 | H1 | 108.8° | 109.4° |
| C4 | C3 | H2 | 108.8° | 109.5° |
| C15 | C16 | C17 | 119.2° | 120.3° |
| C16 | C15 | H11 | 119.6° | 119.7° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C9 | C4 | C5 | 118.0° | 120.0° |
| C4 | C9 | C8 | 120.8° | 120.0° |
| C4 | C9 | H6 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C9 | C8 | BR1 | 119.2° | 120.0° |
| C9 | C8 | C7 | 121.6° | 119.9° |
| C8 | C9 | H6 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C5 | C6 | H4 | 119.7° | 120.0° |
| BR1 | C8 | C7 | 119.2° | 120.0° |
| C8 | C7 | C6 | 118.1° | 120.0° |
| C8 | C7 | H5 | 120.9° | 120.0° |
| C7 | C6 | H4 | 119.6° | 120.0° |
| C6 | C7 | H5 | 120.9° | 120.0° |
| H13 | C17 | H12 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | O1 | C2 | 179.3° | 180.0° |
| O7 | C1 | C2 | N1 | 0.3° | 180.0° |
| O7 | C1 | C2 | C3 | 175.0° | 0.0° |
| O7 | C1 | O1 | H19 | 0.0° | 0.0° |
| O6 | P1 | O3 | O5 | 119.7° | 120.0° |
| O6 | P1 | O3 | O4 | 119.8° | 120.0° |
| O6 | P1 | O3 | C17 | 178.6° | 55.0° |
| O6 | P1 | O5 | O4 | 130.7° | 120.1° |
| O6 | P1 | O4 | H20 | 0.0° | 59.9° |
| O6 | P1 | O5 | H21 | 0.0° | 180.0° |
| O2 | C12 | C13 | C14 | 1.3° | 0.2° |
| O2 | C12 | C13 | C11 | 179.2° | 180.0° |
| O2 | C12 | C13 | N2 | 179.9° | 180.0° |
| O2 | C12 | C11 | C10 | 1.2° | 0.0° |
| O2 | C12 | C11 | C16 | 179.8° | 180.0° |
| O1 | C1 | C2 | N1 | 179.6° | 0.0° |
| O1 | C1 | C2 | C3 | 4.3° | 180.0° |
| C1 | C2 | N1 | C3 | 175.6° | 180.0° |
| C1 | C2 | N1 | C10 | 163.8° | 175.5° |
| C1 | C2 | C3 | C4 | 79.8° | 89.4° |
| C1 | C2 | C3 | H1 | 40.6° | 150.6° |
| C1 | C2 | C3 | H2 | 159.8° | 30.6° |
| C2 | C1 | O1 | H19 | 179.3° | 179.9° |
| C1 | C2 | N1 | H14 | 16.2° | 4.8° |
| C14 | C13 | C12 | N2 | 178.8° | 179.8° |
| C14 | C13 | C12 | C11 | 179.5° | 179.8° |
| C14 | C13 | N2 | C15 | 179.8° | 179.7° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 119.9° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | N2 | H15 | 0.2° | 0.3° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C12 | C13 | N2 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C12 | C13 | C14 | H9 | 60.0° | 60.2° |
| C12 | C13 | C14 | H10 | 60.0° | 59.8° |
| C12 | C13 | N2 | H15 | 179.1° | 180.0° |
| C11 | C12 | C13 | N2 | 0.7° | 0.0° |
| C12 | C11 | C10 | N1 | 19.0° | 8.7° |
| C12 | C11 | C10 | C16 | 178.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.0° |
| C12 | C11 | C16 | C17 | 179.8° | 180.0° |
| C12 | C11 | C10 | H7 | 161.0° | 171.3° |
| C2 | N1 | C10 | H14 | 180.0° | 179.6° |
| C2 | N1 | C10 | C11 | 176.8° | 174.1° |
| N1 | C2 | C3 | C4 | 95.5° | 90.6° |
| C2 | N1 | C10 | H7 | 3.3° | 5.9° |
| N1 | C2 | C3 | H1 | 144.1° | 29.4° |
| N1 | C2 | C3 | H2 | 24.8° | 149.4° |
| C3 | C2 | N1 | C10 | 20.6° | 4.5° |
| C2 | C3 | C4 | H1 | 120.4° | 120.0° |
| C2 | C3 | C4 | H2 | 120.4° | 120.1° |
| C2 | C3 | C4 | C9 | 83.3° | 90.0° |
| C2 | C3 | C4 | C5 | 94.9° | 90.3° |
| C2 | C3 | H1 | H2 | 118.9° | 120.1° |
| C3 | C2 | N1 | H14 | 159.4° | 175.2° |
| C13 | N2 | C15 | H15 | 180.0° | 180.0° |
| C13 | N2 | C15 | C16 | 1.0° | 0.0° |
| C13 | N2 | C15 | H11 | 179.0° | 180.0° |
| N2 | C13 | C14 | H8 | 1.2° | 0.1° |
| N2 | C13 | C14 | H9 | 121.1° | 120.0° |
| N2 | C13 | C14 | H10 | 118.9° | 120.0° |
| N1 | C10 | C11 | H7 | 180.0° | 180.0° |
| N1 | C10 | C11 | C16 | 159.9° | 171.3° |
| C10 | C11 | C16 | C15 | 179.7° | 180.0° |
| C10 | C11 | C16 | C17 | 0.8° | 0.0° |
| C11 | C10 | N1 | H14 | 3.3° | 6.3° |
| C11 | C16 | C17 | O3 | 80.9° | 180.0° |
| C11 | C16 | C15 | N2 | 0.9° | 0.0° |
| C11 | C16 | C15 | C17 | 179.5° | 180.0° |
| C16 | C11 | C10 | H7 | 20.1° | 8.7° |
| C11 | C16 | C15 | H11 | 179.1° | 180.0° |
| C11 | C16 | C17 | H13 | 39.1° | 60.0° |
| C11 | C16 | C17 | H12 | 159.1° | 60.0° |
| O3 | P1 | O5 | O4 | 115.2° | 120.0° |
| P1 | O3 | C17 | C16 | 155.6° | 180.0° |
| P1 | O3 | C17 | H13 | 35.6° | 60.0° |
| P1 | O3 | C17 | H12 | 84.4° | 60.0° |
| O3 | P1 | O4 | H20 | 114.4° | 179.9° |
| O3 | P1 | O5 | H21 | 114.1° | 60.1° |
| C17 | O3 | P1 | O5 | 61.7° | 65.0° |
| C17 | O3 | P1 | O4 | 58.7° | 175.0° |
| O3 | C17 | C16 | C15 | 98.6° | 0.0° |
| O3 | C17 | C16 | H13 | 120.0° | 120.0° |
| O3 | C17 | C16 | H12 | 120.0° | 120.0° |
| O3 | C17 | H13 | H12 | 120.0° | 120.0° |
| O5 | P1 | O4 | H20 | 130.8° | 60.1° |
| O4 | P1 | O5 | H21 | 130.7° | 59.9° |
| N2 | C15 | C16 | H11 | 180.0° | 180.0° |
| N2 | C15 | C16 | C17 | 179.6° | 180.0° |
| C3 | C4 | C9 | C5 | 178.2° | 179.7° |
| C3 | C4 | C9 | C8 | 179.2° | 179.7° |
| C3 | C4 | C5 | C6 | 179.3° | 179.7° |
| C3 | C4 | C5 | H3 | 0.7° | 0.3° |
| C4 | C3 | H1 | H2 | 118.8° | 120.0° |
| C3 | C4 | C9 | H6 | 0.8° | 0.3° |
| C15 | C16 | C17 | H13 | 141.4° | 120.0° |
| C15 | C16 | C17 | H12 | 21.4° | 120.0° |
| C16 | C15 | N2 | H15 | 179.0° | 180.0° |
| C17 | C16 | C15 | H11 | 0.4° | 0.0° |
| C16 | C17 | H13 | H12 | 120.1° | 120.0° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C9 | C8 | BR1 | 179.4° | 179.9° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C4 | C5 | H3 | 178.9° | 180.0° |
| C9 | C4 | C3 | H1 | 37.1° | 150.0° |
| C9 | C4 | C3 | H2 | 156.3° | 30.0° |
| C5 | C4 | C9 | C8 | 0.9° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C3 | H1 | 144.8° | 29.7° |
| C5 | C4 | C3 | H2 | 25.5° | 149.7° |
| C5 | C4 | C9 | H6 | 179.1° | 180.0° |
| C9 | C8 | BR1 | C7 | 179.7° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C8 | C7 | H5 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 179.9° |
| BR1 | C8 | C7 | C6 | 179.9° | 179.9° |
| BR1 | C8 | C7 | H5 | 0.1° | 0.0° |
| BR1 | C8 | C9 | H6 | 0.6° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.7° | 180.0° |
| C7 | C6 | C5 | H3 | 179.5° | 180.0° |
| H3 | C5 | C6 | H4 | 0.5° | 0.1° |
| H4 | C6 | C7 | H5 | 0.1° | 0.0° |
| H7 | C10 | N1 | H14 | 176.7° | 173.7° |
| H11 | C15 | N2 | H15 | 1.0° | 0.0° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
