5B6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.53Å | |
| O3 | P1 | sing | 1.61Å | 1.53Å | |
| P1 | O5 | sing | 1.61Å | 1.60Å | |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C1 | N1 | doub | 1.29Å | 1.28Å | |
| C2 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.48Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| N3 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| O5 | C9 | sing | 1.43Å | 1.40Å | |
| C13 | O6 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C15 | sing | 1.48Å | 1.53Å | |
| N4 | C15 | doub | 1.33Å | 1.37Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.37Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O3 | 110.3° | 109.4° |
| O4 | P1 | O5 | 108.9° | 109.5° |
| O4 | P1 | O2 | 111.4° | 109.5° |
| O3 | P1 | O5 | 107.8° | 109.5° |
| O3 | P1 | O2 | 112.2° | 109.4° |
| P1 | O3 | H1 | 109.5° | 114.0° |
| O5 | P1 | O2 | 106.2° | 109.5° |
| P1 | O5 | C9 | 118.4° | 123.0° |
| P1 | O2 | H2 | 109.5° | 114.1° |
| C2 | C1 | N1 | 121.7° | 120.0° |
| C1 | C2 | C14 | 121.4° | 119.7° |
| C1 | C2 | N3 | 117.9° | 119.7° |
| C2 | C1 | H12 | 119.1° | 120.0° |
| C1 | N1 | C7 | 117.6° | 120.0° |
| N1 | C1 | H12 | 119.1° | 120.0° |
| C14 | C2 | N3 | 120.1° | 120.7° |
| C2 | C14 | C13 | 119.4° | 119.2° |
| C2 | C14 | H15 | 120.3° | 120.4° |
| C2 | N3 | C11 | 122.0° | 121.7° |
| C14 | C13 | O6 | 120.2° | 120.8° |
| C14 | C13 | C12 | 119.7° | 118.4° |
| C13 | C14 | H15 | 120.3° | 120.4° |
| N1 | C7 | C6 | 112.5° | 109.5° |
| N1 | C7 | H10 | 108.7° | 109.5° |
| N1 | C7 | H11 | 108.7° | 109.5° |
| C7 | C6 | C5 | 121.1° | 120.8° |
| C7 | C6 | C8 | 120.6° | 120.8° |
| C6 | C7 | H10 | 108.7° | 109.4° |
| C6 | C7 | H11 | 108.7° | 109.5° |
| N3 | C11 | C12 | 119.1° | 120.7° |
| N3 | C11 | C15 | 119.0° | 119.6° |
| O5 | C9 | C8 | 109.6° | 109.5° |
| O5 | C9 | H3 | 109.5° | 109.5° |
| O5 | C9 | H4 | 109.5° | 109.5° |
| O6 | C13 | C12 | 120.1° | 120.8° |
| C13 | O6 | H14 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.6° | 119.3° |
| C13 | C12 | H13 | 120.2° | 120.4° |
| C12 | C11 | C15 | 121.9° | 119.7° |
| C11 | C12 | H13 | 120.2° | 120.3° |
| C11 | C15 | N4 | 119.7° | 119.7° |
| C11 | C15 | C16 | 121.4° | 119.7° |
| C15 | N4 | C19 | 121.1° | 121.6° |
| N4 | C15 | C16 | 118.9° | 120.6° |
| N4 | C19 | C18 | 121.1° | 120.9° |
| N4 | C19 | H16 | 119.4° | 119.5° |
| O1 | C5 | C6 | 121.0° | 120.4° |
| O1 | C5 | C3 | 119.6° | 120.5° |
| C5 | O1 | H5 | 109.5° | 114.0° |
| C15 | C16 | C17 | 119.7° | 119.0° |
| C15 | C16 | H19 | 120.2° | 120.5° |
| C19 | C18 | C17 | 119.4° | 119.4° |
| C18 | C19 | H16 | 119.5° | 119.5° |
| C19 | C18 | H17 | 120.3° | 120.4° |
| C5 | C6 | C8 | 118.3° | 118.4° |
| C6 | C5 | C3 | 119.4° | 119.0° |
| C6 | C8 | C9 | 121.8° | 120.4° |
| C6 | C8 | C10 | 119.7° | 119.2° |
| C5 | C3 | C4 | 119.9° | 119.7° |
| C5 | C3 | N2 | 121.1° | 120.7° |
| C16 | C17 | C18 | 119.8° | 118.5° |
| C16 | C17 | H18 | 120.1° | 120.7° |
| C17 | C16 | H19 | 120.2° | 120.5° |
| C17 | C18 | H17 | 120.3° | 120.3° |
| C18 | C17 | H18 | 120.1° | 120.8° |
| C9 | C8 | C10 | 118.4° | 120.4° |
| C8 | C9 | H3 | 109.4° | 109.4° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C10 | N2 | 120.4° | 120.9° |
| C8 | C10 | H9 | 119.8° | 119.6° |
| C4 | C3 | N2 | 119.0° | 119.7° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C3 | N2 | C10 | 121.1° | 121.8° |
| N2 | C10 | H9 | 119.8° | 119.6° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O3 | O5 | 118.7° | 120.0° |
| O4 | P1 | O3 | O2 | 124.8° | 120.0° |
| O4 | P1 | O5 | O2 | 120.0° | 120.1° |
| O4 | P1 | O5 | C9 | 177.6° | 55.1° |
| O4 | P1 | O3 | H1 | 0.0° | 60.1° |
| O4 | P1 | O2 | H2 | 0.0° | 180.0° |
| O3 | P1 | O5 | O2 | 120.4° | 120.0° |
| O3 | P1 | O5 | C9 | 58.0° | 175.0° |
| O3 | P1 | O2 | H2 | 124.1° | 60.0° |
| P1 | O5 | C9 | C8 | 147.6° | 180.0° |
| O5 | P1 | O3 | H1 | 118.7° | 180.0° |
| O5 | P1 | O2 | H2 | 118.4° | 60.0° |
| P1 | O5 | C9 | H3 | 27.6° | 60.0° |
| P1 | O5 | C9 | H4 | 92.4° | 60.0° |
| O2 | P1 | O5 | C9 | 62.4° | 65.0° |
| O2 | P1 | O3 | H1 | 124.8° | 59.9° |
| C2 | C1 | N1 | H12 | 180.0° | 180.0° |
| C1 | C2 | C14 | N3 | 171.2° | 179.8° |
| C1 | C2 | C14 | C13 | 174.4° | 179.7° |
| C2 | C1 | N1 | C7 | 173.8° | 180.0° |
| C1 | C2 | N3 | C11 | 174.4° | 179.9° |
| C1 | C2 | C14 | H15 | 5.6° | 0.1° |
| N1 | C1 | C2 | C14 | 20.9° | 180.0° |
| N1 | C1 | C2 | N3 | 150.5° | 0.2° |
| C1 | N1 | C7 | C6 | 160.3° | 115.0° |
| C1 | N1 | C7 | H10 | 39.9° | 5.0° |
| C1 | N1 | C7 | H11 | 79.2° | 125.0° |
| C2 | C14 | C13 | H15 | 180.0° | 179.8° |
| C14 | C2 | N3 | C11 | 2.9° | 0.3° |
| C2 | C14 | C13 | O6 | 177.7° | 179.8° |
| C2 | C14 | C13 | C12 | 1.8° | 0.5° |
| C14 | C2 | C1 | H12 | 159.1° | 0.0° |
| N3 | C2 | C14 | C13 | 3.2° | 0.5° |
| C2 | N3 | C11 | C12 | 1.0° | 0.1° |
| C2 | N3 | C11 | C15 | 179.9° | 180.0° |
| N3 | C2 | C1 | H12 | 29.5° | 179.8° |
| N3 | C2 | C14 | H15 | 176.7° | 179.7° |
| C14 | C13 | O6 | C12 | 179.5° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H13 | 179.9° | 179.7° |
| C14 | C13 | O6 | H14 | 180.0° | 89.8° |
| N1 | C7 | C6 | H10 | 120.5° | 120.0° |
| N1 | C7 | C6 | H11 | 120.5° | 120.0° |
| N1 | C7 | C6 | C5 | 31.4° | 90.0° |
| N1 | C7 | C6 | C8 | 147.3° | 89.9° |
| N1 | C7 | H10 | H11 | 118.6° | 120.0° |
| C7 | N1 | C1 | H12 | 6.2° | 0.0° |
| C7 | C6 | C5 | O1 | 2.5° | 0.1° |
| C7 | C6 | C5 | C8 | 178.7° | 179.9° |
| C7 | C6 | C5 | C3 | 179.4° | 180.0° |
| C7 | C6 | C8 | C9 | 2.3° | 0.1° |
| C7 | C6 | C8 | C10 | 179.2° | 179.7° |
| C6 | C7 | H10 | H11 | 118.6° | 119.9° |
| N3 | C11 | C12 | C13 | 0.5° | 0.1° |
| N3 | C11 | C12 | C15 | 178.9° | 179.9° |
| N3 | C11 | C15 | N4 | 6.8° | 179.8° |
| N3 | C11 | C15 | C16 | 170.2° | 0.1° |
| N3 | C11 | C12 | H13 | 179.5° | 180.0° |
| O5 | C9 | C8 | C6 | 75.6° | 179.7° |
| O5 | C9 | C8 | H3 | 120.0° | 120.0° |
| O5 | C9 | C8 | H4 | 120.0° | 120.1° |
| O5 | C9 | C8 | C10 | 107.5° | 0.1° |
| O5 | C9 | H3 | H4 | 120.0° | 120.0° |
| O6 | C13 | C12 | C11 | 179.5° | 180.0° |
| O6 | C13 | C12 | H13 | 0.5° | 0.0° |
| O6 | C13 | C14 | H15 | 2.3° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C15 | 178.4° | 180.0° |
| C12 | C13 | O6 | H14 | 0.6° | 90.0° |
| C12 | C13 | C14 | H15 | 178.2° | 179.7° |
| C12 | C11 | C15 | N4 | 174.3° | 0.3° |
| C12 | C11 | C15 | C16 | 8.7° | 180.0° |
| C11 | C15 | N4 | C16 | 177.1° | 179.7° |
| C11 | C15 | N4 | C19 | 178.4° | 179.9° |
| C11 | C15 | C16 | C17 | 177.3° | 179.8° |
| C15 | C11 | C12 | H13 | 1.6° | 0.0° |
| C11 | C15 | C16 | H19 | 2.7° | 0.0° |
| C15 | N4 | C19 | C18 | 2.2° | 0.0° |
| N4 | C15 | C16 | C17 | 0.3° | 0.5° |
| C15 | N4 | C19 | H16 | 177.8° | 180.0° |
| N4 | C15 | C16 | H19 | 179.7° | 179.7° |
| C19 | N4 | C15 | C16 | 1.3° | 0.2° |
| N4 | C19 | C18 | H16 | 180.0° | 180.0° |
| N4 | C19 | C18 | C17 | 2.0° | 0.0° |
| N4 | C19 | C18 | H17 | 178.0° | 179.9° |
| O1 | C5 | C6 | C3 | 176.9° | 180.0° |
| O1 | C5 | C6 | C8 | 176.2° | 180.0° |
| O1 | C5 | C3 | C4 | 5.2° | 0.0° |
| O1 | C5 | C3 | N2 | 176.0° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.1° | 0.6° |
| C15 | C16 | C17 | H18 | 179.9° | 179.8° |
| C19 | C18 | C17 | C16 | 0.9° | 0.3° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H18 | 179.1° | 180.0° |
| C5 | C6 | C8 | C9 | 176.4° | 180.0° |
| C5 | C6 | C8 | C10 | 0.5° | 0.4° |
| C6 | C5 | C3 | C4 | 177.8° | 180.0° |
| C6 | C5 | C3 | N2 | 0.9° | 0.0° |
| C6 | C5 | O1 | H5 | 180.0° | 90.0° |
| C5 | C6 | C7 | H10 | 151.9° | 150.0° |
| C5 | C6 | C7 | H11 | 89.1° | 30.1° |
| C8 | C6 | C5 | C3 | 0.7° | 0.1° |
| C6 | C8 | C9 | C10 | 177.0° | 179.6° |
| C6 | C8 | C10 | N2 | 0.5° | 0.7° |
| C6 | C8 | C9 | H3 | 44.4° | 60.3° |
| C6 | C8 | C9 | H4 | 164.4° | 59.6° |
| C6 | C8 | C10 | H9 | 179.5° | 179.7° |
| C8 | C6 | C7 | H10 | 26.8° | 30.1° |
| C8 | C6 | C7 | H11 | 92.2° | 150.0° |
| C5 | C3 | C4 | N2 | 178.8° | 180.0° |
| C5 | C3 | N2 | C10 | 0.9° | 0.4° |
| C3 | C5 | O1 | H5 | 3.1° | 89.9° |
| C5 | C3 | C4 | H6 | 178.8° | 90.0° |
| C5 | C3 | C4 | H7 | 58.8° | 150.0° |
| C5 | C3 | C4 | H8 | 61.2° | 29.9° |
| C16 | C17 | C18 | H18 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 179.1° | 179.8° |
| C17 | C18 | C19 | H16 | 178.0° | 179.9° |
| C18 | C17 | C16 | H19 | 180.0° | 179.7° |
| C9 | C8 | C10 | N2 | 176.6° | 179.7° |
| C8 | C9 | H3 | H4 | 120.0° | 120.0° |
| C9 | C8 | C10 | H9 | 3.4° | 0.1° |
| C8 | C10 | N2 | C3 | 0.7° | 0.7° |
| C8 | C10 | N2 | H9 | 180.0° | 179.7° |
| C10 | C8 | C9 | H3 | 132.5° | 120.1° |
| C10 | C8 | C9 | H4 | 12.6° | 120.0° |
| C4 | C3 | N2 | C10 | 177.8° | 179.7° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 119.9° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| N2 | C3 | C4 | H6 | 0.0° | 90.0° |
| N2 | C3 | C4 | H7 | 120.0° | 29.9° |
| N2 | C3 | C4 | H8 | 120.0° | 150.0° |
| C3 | N2 | C10 | H9 | 179.3° | 179.7° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H16 | C19 | C18 | H17 | 2.0° | 0.1° |
| H17 | C18 | C17 | H18 | 0.9° | 0.1° |
| H18 | C17 | C16 | H19 | 0.0° | 0.0° |
