9RQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | S1 | sing | 1.81Å | 1.78Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.38Å | |
| C9 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.45Å | |
| C12 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.36Å | 1.35Å | |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| O1 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| P1 | O2 | sing | 1.61Å | 1.61Å | |
| P1 | O8 | doub | 1.48Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| S1 | O3 | sing | 1.52Å | 1.55Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | O5 | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.41Å | 1.43Å | |
| C16 | O6 | sing | 1.34Å | 1.37Å | |
| C16 | O7 | doub | 1.22Å | 1.20Å | |
| O6 | C17 | sing | 1.35Å | 1.37Å | |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C4 | C5 | H6 | 119.8° | 120.0° |
| C4 | C3 | C8 | 118.4° | 120.0° |
| C4 | C3 | C1 | 119.3° | 120.0° |
| C3 | C4 | H5 | 119.5° | 120.0° |
| C13 | C14 | S1 | 116.5° | 109.4° |
| C14 | C13 | C12 | 120.0° | 120.9° |
| C14 | C13 | C15 | 121.4° | 120.9° |
| C13 | C14 | H12 | 107.7° | 109.5° |
| C13 | C14 | H13 | 107.7° | 109.5° |
| C14 | S1 | O3 | 103.6° | 104.4° |
| C14 | S1 | O4 | 101.4° | 110.6° |
| C14 | S1 | O5 | 106.2° | 110.6° |
| S1 | C14 | H12 | 107.7° | 109.5° |
| S1 | C14 | H13 | 107.7° | 109.5° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C6 | C5 | H6 | 119.8° | 120.0° |
| C5 | C6 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C7 | C6 | H7 | 120.5° | 120.0° |
| C6 | C7 | H8 | 119.6° | 120.0° |
| C10 | C11 | C12 | 121.5° | 119.8° |
| C11 | C10 | C9 | 119.3° | 120.4° |
| C10 | C11 | H11 | 119.3° | 120.1° |
| C11 | C10 | H10 | 120.4° | 119.8° |
| C11 | C12 | C13 | 125.6° | 121.0° |
| C11 | C12 | C17 | 116.7° | 120.0° |
| C12 | C11 | H11 | 119.2° | 120.1° |
| C7 | C8 | C3 | 120.1° | 120.0° |
| C8 | C7 | H8 | 119.5° | 120.0° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C8 | C3 | C1 | 121.9° | 120.0° |
| C3 | C8 | H9 | 120.0° | 120.0° |
| C10 | C9 | O2 | 118.9° | 119.7° |
| C10 | C9 | C18 | 121.3° | 120.5° |
| C9 | C10 | H10 | 120.3° | 119.7° |
| O2 | C9 | C18 | 119.8° | 119.7° |
| C9 | O2 | P1 | 123.6° | 114.0° |
| C9 | C18 | C17 | 117.9° | 119.8° |
| C9 | C18 | H16 | 121.0° | 120.1° |
| C13 | C12 | C17 | 117.7° | 119.0° |
| C12 | C13 | C15 | 118.4° | 118.2° |
| C12 | C17 | O6 | 122.0° | 119.8° |
| C12 | C17 | C18 | 123.2° | 119.4° |
| C13 | C15 | C16 | 123.1° | 119.8° |
| C13 | C15 | H15 | 118.4° | 120.1° |
| C3 | C1 | P1 | 108.4° | 109.5° |
| C3 | C1 | C2 | 115.8° | 109.4° |
| C3 | C1 | H1 | 107.5° | 109.5° |
| O1 | P1 | C1 | 113.2° | 109.5° |
| O1 | P1 | O2 | 112.0° | 109.4° |
| O1 | P1 | O8 | 114.0° | 109.5° |
| P1 | O1 | H17 | 109.5° | 114.0° |
| C1 | P1 | O2 | 95.3° | 109.5° |
| C1 | P1 | O8 | 110.6° | 109.5° |
| P1 | C1 | C2 | 112.3° | 109.5° |
| P1 | C1 | H1 | 104.6° | 109.5° |
| O2 | P1 | O8 | 110.2° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| O3 | S1 | O4 | 110.9° | 104.2° |
| O3 | S1 | O5 | 113.2° | 104.3° |
| S1 | O3 | H14 | 109.5° | 114.0° |
| O4 | S1 | O5 | 119.4° | 121.0° |
| C15 | C16 | O6 | 117.6° | 121.7° |
| C15 | C16 | O7 | 127.5° | 119.2° |
| C16 | C15 | H15 | 118.5° | 120.0° |
| O6 | C16 | O7 | 114.9° | 119.1° |
| C16 | O6 | C17 | 121.0° | 121.4° |
| O6 | C17 | C18 | 114.7° | 120.7° |
| C17 | C18 | H16 | 121.0° | 120.1° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H4 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C3 | C8 | 6.4° | 0.0° |
| C5 | C4 | C3 | C1 | 178.6° | 180.0° |
| C4 | C5 | C6 | H7 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 3.3° | 0.1° |
| C4 | C3 | C8 | C7 | 6.7° | 0.1° |
| C4 | C3 | C8 | C1 | 172.0° | 180.0° |
| C4 | C3 | C1 | P1 | 81.4° | 124.9° |
| C4 | C3 | C1 | C2 | 151.3° | 115.0° |
| C3 | C4 | C5 | H6 | 176.7° | 180.0° |
| C4 | C3 | C8 | H9 | 173.3° | 180.0° |
| C4 | C3 | C1 | H1 | 31.1° | 4.9° |
| C13 | C14 | S1 | H12 | 121.0° | 120.0° |
| C13 | C14 | S1 | H13 | 121.0° | 120.0° |
| C14 | C13 | C12 | C11 | 3.3° | 0.0° |
| C14 | C13 | C12 | C15 | 175.8° | 180.0° |
| C14 | C13 | C12 | C17 | 174.3° | 180.0° |
| C13 | C14 | S1 | O3 | 16.8° | 180.0° |
| C13 | C14 | S1 | O4 | 131.8° | 68.4° |
| C13 | C14 | S1 | O5 | 102.7° | 68.4° |
| C14 | C13 | C15 | C16 | 177.3° | 180.0° |
| C13 | C14 | H12 | H13 | 116.8° | 120.0° |
| C14 | C13 | C15 | H15 | 2.7° | 0.1° |
| S1 | C14 | C13 | C12 | 93.1° | 75.0° |
| S1 | C14 | C13 | C15 | 91.2° | 105.0° |
| C14 | S1 | O3 | O4 | 108.0° | 116.1° |
| C14 | S1 | O3 | O5 | 114.6° | 116.1° |
| C14 | S1 | O4 | O5 | 116.1° | 131.6° |
| S1 | C14 | H12 | H13 | 116.8° | 120.1° |
| C14 | S1 | O3 | H14 | 108.0° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H5 | 176.7° | 179.7° |
| C5 | C6 | C7 | H8 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 4.0° | 0.1° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 176.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | O2 | 177.5° | 180.0° |
| C11 | C10 | C9 | C18 | 0.6° | 0.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | C17 | 2.4° | 0.0° |
| C12 | C11 | C10 | C9 | 1.9° | 0.0° |
| C11 | C12 | C13 | C17 | 177.7° | 180.0° |
| C11 | C12 | C13 | C15 | 179.2° | 180.0° |
| C11 | C12 | C17 | O6 | 178.4° | 180.0° |
| C11 | C12 | C17 | C18 | 1.9° | 0.0° |
| C12 | C11 | C10 | H10 | 178.2° | 180.0° |
| C7 | C8 | C3 | H9 | 180.0° | 179.9° |
| C7 | C8 | C3 | C1 | 178.7° | 179.9° |
| C8 | C7 | C6 | H7 | 179.2° | 180.0° |
| C8 | C3 | C1 | P1 | 106.7° | 55.1° |
| C8 | C3 | C1 | C2 | 20.6° | 65.0° |
| C8 | C3 | C4 | H5 | 173.6° | 179.7° |
| C3 | C8 | C7 | H8 | 176.0° | 179.9° |
| C8 | C3 | C1 | H1 | 140.9° | 175.1° |
| C10 | C9 | O2 | C18 | 178.1° | 180.0° |
| C10 | C9 | O2 | P1 | 58.1° | 90.0° |
| C10 | C9 | C18 | C17 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 178.2° | 179.7° |
| C10 | C9 | C18 | H16 | 179.9° | 180.0° |
| C9 | O2 | P1 | O1 | 84.9° | 65.0° |
| C9 | O2 | P1 | C1 | 157.4° | 175.0° |
| C9 | O2 | P1 | O8 | 43.1° | 55.0° |
| O2 | C9 | C18 | C17 | 178.0° | 180.0° |
| O2 | C9 | C10 | H10 | 2.5° | 0.0° |
| O2 | C9 | C18 | H16 | 2.0° | 0.0° |
| C9 | C18 | C17 | C12 | 0.8° | 0.0° |
| C18 | C9 | O2 | P1 | 123.8° | 90.0° |
| C9 | C18 | C17 | O6 | 177.5° | 180.0° |
| C9 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C9 | C10 | H10 | 179.4° | 180.0° |
| C12 | C13 | C15 | C16 | 1.5° | 0.1° |
| C13 | C12 | C17 | O6 | 3.8° | 0.0° |
| C13 | C12 | C17 | C18 | 179.7° | 180.0° |
| C12 | C13 | C14 | H12 | 145.9° | 44.9° |
| C12 | C13 | C14 | H13 | 28.0° | 165.0° |
| C13 | C12 | C11 | H11 | 0.1° | 0.3° |
| C12 | C13 | C15 | H15 | 178.5° | 180.0° |
| C17 | C12 | C13 | C15 | 1.5° | 0.1° |
| C12 | C17 | O6 | C16 | 3.0° | 0.1° |
| C12 | C17 | O6 | C18 | 176.8° | 180.0° |
| C17 | C12 | C11 | H11 | 177.6° | 179.7° |
| C12 | C17 | C18 | H16 | 179.2° | 180.0° |
| C13 | C15 | C16 | H15 | 180.0° | 179.9° |
| C13 | C15 | C16 | O6 | 2.4° | 0.0° |
| C13 | C15 | C16 | O7 | 177.9° | 180.0° |
| C15 | C13 | C14 | H12 | 29.8° | 135.0° |
| C15 | C13 | C14 | H13 | 147.7° | 15.0° |
| C3 | C1 | P1 | O1 | 41.0° | 60.0° |
| C3 | C1 | P1 | C2 | 129.3° | 120.0° |
| C3 | C1 | P1 | H1 | 114.5° | 120.0° |
| C3 | C1 | P1 | O2 | 157.7° | 180.0° |
| C3 | C1 | P1 | O8 | 88.4° | 60.0° |
| C3 | C1 | C2 | H1 | 120.2° | 120.0° |
| C1 | C3 | C4 | H5 | 1.4° | 0.4° |
| C1 | C3 | C8 | H9 | 1.3° | 0.0° |
| C3 | C1 | C2 | H3 | 180.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 60.0° |
| C3 | C1 | C2 | H2 | 60.0° | 180.0° |
| O1 | P1 | C1 | O2 | 116.7° | 120.0° |
| O1 | P1 | C1 | O8 | 129.3° | 120.0° |
| O1 | P1 | O2 | O8 | 128.0° | 120.0° |
| O1 | P1 | C1 | C2 | 170.2° | 180.0° |
| O1 | P1 | C1 | H1 | 73.5° | 60.0° |
| C1 | P1 | O2 | O8 | 114.3° | 120.0° |
| P1 | C1 | C2 | H1 | 114.5° | 120.0° |
| C1 | P1 | O1 | H17 | 127.6° | 60.0° |
| P1 | C1 | C2 | H3 | 54.7° | 60.0° |
| P1 | C1 | C2 | H4 | 65.3° | 180.0° |
| P1 | C1 | C2 | H2 | 174.8° | 60.0° |
| O2 | P1 | C1 | C2 | 73.0° | 60.0° |
| O2 | P1 | O1 | H17 | 126.0° | 60.0° |
| O2 | P1 | C1 | H1 | 43.2° | 60.0° |
| O8 | P1 | C1 | C2 | 40.9° | 60.0° |
| O8 | P1 | O1 | H17 | 0.0° | 180.0° |
| O8 | P1 | C1 | H1 | 157.2° | 179.9° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | H4 | H2 | 120.0° | 120.0° |
| O3 | S1 | O4 | O5 | 134.4° | 116.7° |
| O3 | S1 | C14 | H12 | 104.2° | 60.1° |
| O3 | S1 | C14 | H13 | 137.8° | 60.0° |
| O4 | S1 | C14 | H12 | 10.8° | 171.6° |
| O4 | S1 | C14 | H13 | 107.2° | 51.6° |
| O4 | S1 | O3 | H14 | 0.0° | 64.0° |
| O5 | S1 | C14 | H12 | 136.3° | 51.6° |
| O5 | S1 | C14 | H13 | 18.3° | 171.6° |
| O5 | S1 | O3 | H14 | 137.4° | 63.8° |
| C15 | C16 | O6 | O7 | 179.7° | 180.0° |
| C15 | C16 | O6 | C17 | 0.1° | 0.1° |
| C16 | O6 | C17 | C18 | 179.7° | 179.9° |
| O6 | C16 | C15 | H15 | 177.6° | 179.9° |
| O7 | C16 | O6 | C17 | 179.9° | 180.0° |
| O7 | C16 | C15 | H15 | 2.1° | 0.1° |
| O6 | C17 | C18 | H16 | 2.5° | 0.0° |
| H5 | C4 | C5 | H6 | 3.3° | 0.4° |
| H6 | C5 | C6 | H7 | 0.5° | 0.0° |
| H7 | C6 | C7 | H8 | 0.8° | 0.0° |
| H11 | C11 | C10 | H10 | 1.8° | 0.3° |
| H8 | C7 | C8 | H9 | 4.0° | 0.0° |
| H1 | C1 | C2 | H3 | 59.8° | 180.0° |
| H1 | C1 | C2 | H4 | 179.7° | 60.0° |
| H1 | C1 | C2 | H2 | 60.3° | 60.0° |
| H3 | C2 | H4 | H2 | 120.0° | 120.0° |
