8R9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C6 | sing | 1.40Å | 1.41Å | |
| N3 | C5 | sing | 1.35Å | 1.36Å | |
| O2 | N2 | sing | 1.22Å | 1.40Å | |
| O2 | C5 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | C15 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C15 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | doub | 1.29Å | 1.33Å | |
| C5 | O3 | doub | 1.21Å | 1.21Å | |
| C4 | O4 | sing | 1.36Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | O9 | sing | 1.43Å | 1.42Å | |
| C14 | C12 | sing | 1.53Å | 1.51Å | |
| O4 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C13 | O5 | sing | 1.43Å | 1.41Å | |
| O8 | S1 | doub | 1.42Å | 1.52Å | |
| O5 | S1 | sing | 1.52Å | 1.55Å | |
| S1 | O6 | doub | 1.42Å | 1.42Å | |
| S1 | O7 | sing | 1.52Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| O10 | H18 | sing | 0.97Å | 0.95Å | |
| O7 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C6 | 119.8° | 119.9° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| C11 | C6 | N3 | 119.6° | 120.1° |
| C11 | C6 | C7 | 119.5° | 119.9° |
| C6 | C11 | H11 | 120.1° | 120.0° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C6 | N3 | C5 | 126.7° | 120.0° |
| N3 | C6 | C7 | 120.9° | 120.1° |
| C6 | N3 | H6 | 116.6° | 120.0° |
| N3 | C5 | O2 | 110.1° | 120.0° |
| N3 | C5 | O3 | 126.2° | 120.0° |
| C5 | N3 | H6 | 116.6° | 120.0° |
| N2 | O2 | C5 | 113.8° | 117.0° |
| O2 | N2 | C4 | 111.3° | 120.1° |
| O2 | C5 | O3 | 123.6° | 120.0° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| O10 | C15 | C3 | 108.5° | 109.6° |
| O10 | C15 | C14 | 111.3° | 109.6° |
| O10 | C15 | H17 | 109.6° | 109.7° |
| C15 | O10 | H18 | 109.5° | 114.0° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C3 | N1 | C2 | 123.8° | 120.0° |
| N1 | C3 | C4 | 109.2° | 109.7° |
| N1 | C3 | C15 | 110.1° | 109.7° |
| C3 | N1 | H4 | 118.1° | 120.1° |
| N1 | C3 | H5 | 107.6° | 109.7° |
| N1 | C2 | C1 | 115.7° | 120.0° |
| N1 | C2 | O1 | 122.4° | 120.0° |
| C2 | N1 | H4 | 118.1° | 119.9° |
| C4 | C3 | C15 | 116.1° | 108.3° |
| C3 | C4 | N2 | 120.0° | 121.1° |
| C3 | C4 | O4 | 120.4° | 118.0° |
| C4 | C3 | H5 | 106.8° | 109.8° |
| C3 | C15 | C14 | 110.5° | 108.9° |
| C15 | C3 | H5 | 106.6° | 109.7° |
| C3 | C15 | H17 | 108.3° | 109.5° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| N2 | C4 | O4 | 119.5° | 120.9° |
| C4 | O4 | C12 | 121.2° | 115.7° |
| C15 | C14 | O9 | 111.8° | 109.5° |
| C15 | C14 | C12 | 107.7° | 109.4° |
| C15 | C14 | H15 | 108.9° | 109.5° |
| C14 | C15 | H17 | 108.5° | 109.5° |
| C1 | C2 | O1 | 121.9° | 119.9° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| O9 | C14 | C12 | 108.9° | 109.5° |
| O9 | C14 | H15 | 110.3° | 109.5° |
| C14 | O9 | H16 | 109.5° | 114.0° |
| C14 | C12 | O4 | 109.8° | 109.3° |
| C14 | C12 | C13 | 113.9° | 109.5° |
| C14 | C12 | H12 | 108.5° | 109.5° |
| C12 | C14 | H15 | 109.1° | 109.4° |
| O4 | C12 | C13 | 106.7° | 109.4° |
| O4 | C12 | H12 | 109.2° | 109.6° |
| C12 | C13 | O5 | 107.9° | 109.5° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C12 | C13 | H13 | 109.8° | 109.4° |
| C12 | C13 | H14 | 109.8° | 109.5° |
| C13 | O5 | S1 | 119.0° | 114.0° |
| O5 | C13 | H13 | 109.9° | 109.4° |
| O5 | C13 | H14 | 109.9° | 109.5° |
| O8 | S1 | O5 | 103.6° | 106.4° |
| O8 | S1 | O6 | 111.5° | 123.2° |
| O8 | S1 | O7 | 112.0° | 106.4° |
| O5 | S1 | O6 | 112.8° | 106.4° |
| O5 | S1 | O7 | 108.8° | 107.2° |
| O6 | S1 | O7 | 108.1° | 106.4° |
| S1 | O7 | H19 | 109.5° | 113.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C6 | H11 | 180.0° | 179.3° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C6 | N3 | 179.8° | 179.7° |
| C10 | C11 | C6 | C7 | 0.2° | 0.6° |
| C11 | C10 | C9 | C8 | 0.4° | 0.4° |
| C11 | C10 | C9 | H9 | 179.6° | 179.7° |
| C6 | C11 | C10 | C9 | 0.2° | 0.7° |
| C11 | C6 | N3 | C7 | 180.0° | 179.7° |
| C11 | C6 | N3 | C5 | 154.0° | 145.2° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | N3 | H6 | 26.1° | 34.7° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H8 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C6 | N3 | C5 | H6 | 180.0° | 179.9° |
| C6 | N3 | C5 | O2 | 141.7° | 175.4° |
| N3 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | N3 | C5 | O3 | 35.3° | 4.7° |
| N3 | C6 | C7 | H7 | 0.2° | 0.0° |
| N3 | C6 | C11 | H11 | 0.2° | 0.4° |
| N3 | C5 | O2 | N2 | 134.8° | 180.0° |
| N3 | C5 | O2 | O3 | 177.0° | 180.0° |
| C5 | N3 | C6 | C7 | 26.0° | 35.1° |
| O2 | N2 | C4 | C3 | 111.4° | 180.0° |
| N2 | O2 | C5 | O3 | 48.1° | 0.0° |
| O2 | N2 | C4 | O4 | 72.2° | 0.0° |
| C5 | O2 | N2 | C4 | 105.0° | 180.0° |
| O2 | C5 | N3 | H6 | 38.3° | 4.6° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | N3 | H6 | 153.9° | 144.9° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C11 | H11 | 179.8° | 180.0° |
| O10 | C15 | C3 | N1 | 87.5° | 68.4° |
| O10 | C15 | C3 | C4 | 147.7° | 172.0° |
| O10 | C15 | C3 | C14 | 122.3° | 119.9° |
| O10 | C15 | C3 | H17 | 118.9° | 120.4° |
| O10 | C15 | C14 | H17 | 120.7° | 120.4° |
| O10 | C15 | C14 | O9 | 62.0° | 60.4° |
| O10 | C15 | C14 | C12 | 178.4° | 179.6° |
| O10 | C15 | C3 | H5 | 29.0° | 52.2° |
| O10 | C15 | C14 | H15 | 60.2° | 59.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C3 | N1 | C2 | H4 | 180.0° | 180.0° |
| N1 | C3 | C4 | C15 | 125.2° | 119.6° |
| N1 | C3 | C4 | H5 | 116.0° | 120.6° |
| N1 | C3 | C15 | H5 | 116.5° | 120.5° |
| N1 | C3 | C4 | N2 | 52.3° | 11.5° |
| N1 | C3 | C4 | O4 | 124.0° | 168.5° |
| N1 | C3 | C15 | C14 | 150.2° | 171.8° |
| C3 | N1 | C2 | C1 | 160.6° | 180.0° |
| C3 | N1 | C2 | O1 | 18.6° | 0.0° |
| N1 | C3 | C15 | H17 | 31.5° | 52.0° |
| C2 | N1 | C3 | C4 | 52.0° | 85.0° |
| C2 | N1 | C3 | C15 | 76.6° | 156.1° |
| N1 | C2 | C1 | O1 | 179.2° | 180.0° |
| N1 | C2 | C1 | H1 | 179.2° | 180.0° |
| N1 | C2 | C1 | H2 | 60.8° | 60.0° |
| N1 | C2 | C1 | H3 | 59.2° | 60.0° |
| C2 | N1 | C3 | H5 | 167.5° | 35.6° |
| C4 | C3 | C15 | H5 | 118.8° | 119.8° |
| C3 | C4 | N2 | O4 | 176.4° | 180.0° |
| C4 | C3 | C15 | C14 | 25.4° | 52.1° |
| C3 | C4 | O4 | C12 | 6.2° | 50.9° |
| C4 | C3 | N1 | H4 | 128.0° | 95.0° |
| C4 | C3 | C15 | H17 | 93.3° | 67.6° |
| C15 | C3 | C4 | N2 | 177.5° | 131.2° |
| C15 | C3 | C4 | O4 | 1.2° | 48.8° |
| C3 | C15 | C14 | H17 | 118.6° | 119.8° |
| C3 | C15 | C14 | O9 | 177.4° | 179.7° |
| C3 | C15 | C14 | C12 | 57.7° | 59.7° |
| C15 | C3 | N1 | H4 | 103.4° | 23.8° |
| C3 | C15 | C14 | H15 | 60.4° | 60.2° |
| C3 | C15 | O10 | H18 | 180.0° | 60.0° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| N2 | C4 | O4 | C12 | 170.2° | 129.1° |
| N2 | C4 | C3 | H5 | 63.8° | 109.0° |
| O3 | C5 | N3 | H6 | 144.8° | 175.4° |
| C4 | O4 | C12 | C14 | 39.8° | 53.8° |
| C4 | O4 | C12 | C13 | 163.8° | 173.7° |
| O4 | C4 | C3 | H5 | 119.9° | 71.0° |
| C4 | O4 | C12 | H12 | 79.0° | 66.2° |
| C15 | C14 | O9 | C12 | 119.0° | 120.0° |
| C15 | C14 | O9 | H15 | 121.4° | 120.1° |
| C15 | C14 | C12 | H15 | 118.0° | 120.0° |
| C15 | C14 | C12 | O4 | 65.3° | 58.6° |
| C15 | C14 | C12 | C13 | 175.1° | 178.5° |
| C14 | C15 | C3 | H5 | 93.4° | 67.7° |
| C15 | C14 | C12 | H12 | 53.9° | 61.4° |
| C15 | C14 | O9 | H16 | 180.0° | 179.9° |
| C14 | C15 | O10 | H18 | 58.2° | 179.4° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 19.4° | 0.0° |
| O1 | C2 | C1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | H4 | 161.4° | 180.0° |
| O9 | C14 | C12 | H15 | 120.5° | 120.0° |
| O9 | C14 | C12 | O4 | 173.2° | 178.6° |
| O9 | C14 | C12 | C13 | 53.6° | 61.5° |
| O9 | C14 | C12 | H12 | 67.6° | 58.6° |
| O9 | C14 | C15 | H17 | 58.8° | 60.0° |
| C14 | C12 | O4 | C13 | 123.9° | 119.9° |
| C14 | C12 | O4 | H12 | 118.8° | 120.0° |
| C14 | C12 | C13 | H12 | 121.1° | 120.1° |
| C14 | C12 | C13 | O5 | 169.9° | 175.2° |
| C14 | C12 | C13 | H13 | 50.2° | 55.2° |
| C14 | C12 | C13 | H14 | 70.3° | 64.7° |
| C12 | C14 | O9 | H16 | 61.0° | 60.0° |
| C12 | C14 | C15 | H17 | 60.9° | 60.0° |
| O4 | C12 | C13 | H12 | 117.6° | 120.1° |
| O4 | C12 | C13 | O5 | 68.7° | 65.1° |
| O4 | C12 | C13 | H13 | 171.5° | 175.0° |
| O4 | C12 | C13 | H14 | 51.1° | 55.0° |
| O4 | C12 | C14 | H15 | 52.7° | 61.4° |
| C12 | C13 | O5 | H13 | 119.8° | 119.9° |
| C12 | C13 | O5 | H14 | 119.8° | 120.0° |
| C12 | C13 | O5 | S1 | 149.3° | 180.0° |
| C12 | C13 | H13 | H14 | 120.7° | 120.0° |
| C13 | C12 | C14 | H15 | 66.9° | 58.5° |
| C13 | O5 | S1 | O8 | 80.3° | 171.5° |
| C13 | O5 | S1 | O6 | 40.4° | 38.6° |
| C13 | O5 | S1 | O7 | 160.3° | 75.0° |
| O5 | C13 | C12 | H12 | 48.9° | 55.1° |
| O5 | C13 | H13 | H14 | 120.7° | 120.1° |
| O8 | S1 | O5 | O6 | 120.7° | 133.0° |
| O8 | S1 | O5 | O7 | 119.3° | 113.5° |
| O8 | S1 | O6 | O7 | 123.5° | 122.9° |
| O8 | S1 | O7 | H19 | 123.2° | 66.5° |
| O5 | S1 | O6 | O7 | 120.4° | 114.1° |
| S1 | O5 | C13 | H13 | 90.9° | 60.0° |
| S1 | O5 | C13 | H14 | 29.5° | 60.0° |
| O5 | S1 | O7 | H19 | 122.9° | 180.0° |
| O6 | S1 | O7 | H19 | 0.0° | 66.5° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N1 | C3 | H5 | 12.5° | 144.4° |
| H5 | C3 | C15 | H17 | 147.9° | 172.6° |
| H7 | C7 | C8 | H8 | 0.4° | 0.1° |
| H8 | C8 | C9 | H9 | 0.5° | 0.1° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.3° |
| H12 | C12 | C13 | H13 | 70.9° | 64.9° |
| H12 | C12 | C13 | H14 | 168.7° | 175.1° |
| H12 | C12 | C14 | H15 | 172.0° | 178.6° |
| H15 | C14 | O9 | H16 | 58.6° | 60.0° |
| H15 | C14 | C15 | H17 | 179.0° | 180.0° |
| H17 | C15 | O10 | H18 | 61.9° | 60.3° |
