AO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.62Å | |
| C4 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C | S | sing | 1.76Å | 1.77Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C8 | N | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| N | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | B1 | sing | 1.57Å | 37.79Å | |
| B1 | O1 | sing | 1.42Å | 0.00Å | |
| B1 | O2 | sing | 1.42Å | 0.00Å | |
| O1 | H13 | sing | 0.97Å | 0.00Å | |
| O2 | H16 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.8° | 121.1° |
| C2 | C3 | C4 | 120.8° | 119.5° |
| C2 | C3 | H4 | 119.6° | 120.2° |
| C3 | C2 | H5 | 119.6° | 119.5° |
| C2 | C1 | C | 120.3° | 121.0° |
| C1 | C2 | H5 | 119.6° | 119.5° |
| C2 | C1 | H6 | 119.8° | 119.5° |
| C3 | C4 | C8 | 123.6° | 122.0° |
| C3 | C4 | C5 | 119.3° | 119.4° |
| C4 | C3 | H4 | 119.6° | 120.3° |
| C1 | C | C5 | 121.3° | 119.5° |
| C1 | C | S | 117.2° | 120.3° |
| C | C1 | H6 | 119.8° | 119.5° |
| C16 | C17 | C12 | 120.9° | 119.7° |
| C17 | C16 | C15 | 120.0° | 119.9° |
| C17 | C16 | H17 | 120.0° | 120.0° |
| C16 | C17 | B1 | 117.3° | 120.2° |
| C17 | C12 | C11 | 119.5° | 120.1° |
| C17 | C12 | C13 | 119.7° | 119.9° |
| C12 | C17 | B1 | 119.9° | 120.1° |
| C16 | C15 | C14 | 120.0° | 120.1° |
| C15 | C16 | H17 | 120.0° | 120.1° |
| C16 | C15 | H18 | 120.0° | 120.0° |
| C12 | C11 | N2 | 113.2° | 109.5° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C12 | C11 | H14 | 108.5° | 109.5° |
| C12 | C11 | H15 | 108.6° | 109.5° |
| C11 | N2 | C10 | 112.7° | 111.0° |
| C11 | N2 | H12 | 108.6° | 111.0° |
| N2 | C11 | H14 | 108.5° | 109.5° |
| N2 | C11 | H15 | 108.5° | 109.5° |
| C12 | C13 | C14 | 117.7° | 120.1° |
| C12 | C13 | H20 | 121.2° | 119.9° |
| N1 | C9 | C10 | 112.5° | 109.5° |
| C9 | N1 | S | 120.2° | 120.0° |
| C9 | N1 | H7 | 106.7° | 120.0° |
| N1 | C9 | H8 | 108.7° | 109.4° |
| N1 | C9 | H9 | 108.7° | 109.6° |
| C9 | C10 | N2 | 110.8° | 109.5° |
| C10 | C9 | H8 | 108.7° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C9 | C10 | H10 | 109.1° | 109.4° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C15 | C14 | C13 | 121.7° | 120.2° |
| C14 | C15 | H18 | 120.0° | 119.9° |
| C15 | C14 | H19 | 119.2° | 119.9° |
| C13 | C14 | H19 | 119.2° | 119.9° |
| C14 | C13 | H20 | 121.2° | 120.0° |
| N1 | S | C | 105.9° | 107.2° |
| N1 | S | O | 107.1° | 106.4° |
| N1 | S | O3 | 107.2° | 106.4° |
| S | N1 | H7 | 106.8° | 120.0° |
| C8 | C4 | C5 | 117.1° | 118.6° |
| C4 | C8 | N | 124.2° | 119.9° |
| C4 | C8 | H3 | 117.9° | 120.1° |
| C4 | C5 | C | 117.5° | 119.5° |
| C4 | C5 | C6 | 117.6° | 118.2° |
| C5 | C | S | 121.5° | 120.2° |
| C | C5 | C6 | 124.8° | 122.2° |
| C | S | O | 107.9° | 106.4° |
| C | S | O3 | 108.5° | 106.4° |
| N2 | C10 | H10 | 109.1° | 109.4° |
| N2 | C10 | H11 | 109.2° | 109.5° |
| C10 | N2 | H12 | 108.7° | 111.0° |
| C8 | N | C7 | 117.5° | 122.8° |
| N | C8 | H3 | 117.9° | 120.0° |
| C5 | C6 | C7 | 119.3° | 118.7° |
| C5 | C6 | H1 | 120.3° | 120.6° |
| O | S | O3 | 119.5° | 123.1° |
| N | C7 | C6 | 124.2° | 121.9° |
| N | C7 | H2 | 117.9° | 119.1° |
| C7 | C6 | H1 | 120.3° | 120.7° |
| C6 | C7 | H2 | 117.9° | 119.0° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| C17 | B1 | O1 | 90.0° | 120.0° |
| C17 | B1 | O2 | 90.0° | 120.0° |
| O1 | B1 | O2 | 90.0° | 120.0° |
| B1 | O1 | H13 | 90.0° | 114.0° |
| B1 | O2 | H16 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.5° |
| C2 | C3 | C4 | C8 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C1 | H6 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.2° |
| C2 | C1 | C | H6 | 180.0° | 179.5° |
| C2 | C1 | C | C5 | 0.4° | 0.5° |
| C2 | C1 | C | S | 178.0° | 179.8° |
| C1 | C2 | C3 | H4 | 179.7° | 179.8° |
| C3 | C4 | C8 | C5 | 179.7° | 180.0° |
| C3 | C4 | C5 | C | 1.8° | 0.0° |
| C3 | C4 | C8 | N | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 178.7° | 180.0° |
| C3 | C4 | C8 | H3 | 0.9° | 0.1° |
| C4 | C3 | C2 | H5 | 179.7° | 180.0° |
| C1 | C | S | N1 | 26.4° | 115.9° |
| C1 | C | C5 | C4 | 1.6° | 0.3° |
| C1 | C | C5 | S | 178.4° | 179.7° |
| C1 | C | C5 | C6 | 179.0° | 179.7° |
| C1 | C | S | O | 88.0° | 130.5° |
| C1 | C | S | O3 | 141.2° | 2.4° |
| C | C1 | C2 | H5 | 179.4° | 179.7° |
| C16 | C17 | C12 | B1 | 163.8° | 179.9° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.1° | 0.3° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H18 | 179.9° | 180.0° |
| C16 | C17 | B1 | O1 | 90.0° | 0.1° |
| C16 | C17 | B1 | O2 | 90.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C12 | C11 | C13 | 179.9° | 179.7° |
| C17 | C12 | C11 | N2 | 128.2° | 80.3° |
| C17 | C12 | C13 | C14 | 0.0° | 0.6° |
| C17 | C12 | C11 | H14 | 111.2° | 39.7° |
| C17 | C12 | C11 | H15 | 7.7° | 159.7° |
| C12 | C17 | C16 | H17 | 179.9° | 180.0° |
| C17 | C12 | C13 | H20 | 180.0° | 179.7° |
| C12 | C17 | B1 | O1 | 90.0° | 180.0° |
| C12 | C17 | B1 | O2 | 90.0° | 0.1° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C14 | H19 | 180.0° | 179.9° |
| C15 | C16 | C17 | B1 | 164.1° | 180.0° |
| C12 | C11 | N2 | H14 | 120.5° | 120.0° |
| C12 | C11 | N2 | H15 | 120.6° | 120.0° |
| C11 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C11 | N2 | C10 | 163.4° | 180.0° |
| C12 | C11 | N2 | H12 | 42.9° | 56.0° |
| C12 | C11 | H14 | H15 | 118.3° | 120.0° |
| C11 | C12 | C13 | H20 | 0.0° | 0.0° |
| C11 | C12 | C17 | B1 | 16.2° | 0.1° |
| N2 | C11 | C12 | C13 | 51.8° | 100.0° |
| C11 | N2 | C10 | C9 | 77.0° | 180.0° |
| C11 | N2 | C10 | H12 | 120.5° | 124.0° |
| C11 | N2 | C10 | H10 | 162.8° | 60.0° |
| C11 | N2 | C10 | H11 | 43.2° | 60.0° |
| N2 | C11 | H14 | H15 | 118.3° | 120.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.6° |
| C12 | C13 | C14 | H20 | 180.0° | 179.7° |
| C13 | C12 | C11 | H14 | 68.7° | 140.0° |
| C13 | C12 | C11 | H15 | 172.4° | 20.0° |
| C12 | C13 | C14 | H19 | 179.9° | 179.7° |
| C13 | C12 | C17 | B1 | 163.7° | 179.8° |
| N1 | C9 | C10 | H8 | 120.5° | 119.9° |
| N1 | C9 | C10 | H9 | 120.5° | 120.1° |
| C9 | N1 | S | H7 | 121.5° | 180.0° |
| C9 | N1 | S | C | 65.1° | 63.7° |
| N1 | C9 | C10 | N2 | 53.4° | 180.0° |
| C9 | N1 | S | O | 179.9° | 177.3° |
| C9 | N1 | S | O3 | 50.6° | 49.8° |
| N1 | C9 | H8 | H9 | 118.6° | 120.1° |
| N1 | C9 | C10 | H10 | 66.8° | 60.1° |
| N1 | C9 | C10 | H11 | 173.6° | 59.9° |
| C10 | C9 | N1 | S | 94.6° | 163.8° |
| C9 | C10 | N2 | H10 | 120.2° | 119.9° |
| C9 | C10 | N2 | H11 | 120.2° | 120.0° |
| C10 | C9 | N1 | H7 | 26.9° | 16.1° |
| C10 | C9 | H8 | H9 | 118.6° | 120.0° |
| C9 | C10 | H10 | H11 | 119.4° | 120.0° |
| C9 | C10 | N2 | H12 | 162.6° | 56.0° |
| C15 | C14 | C13 | H19 | 180.0° | 179.8° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H20 | 180.0° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 179.7° |
| N1 | S | C | C5 | 152.0° | 64.4° |
| N1 | S | C | O | 114.4° | 113.6° |
| N1 | S | C | O3 | 114.8° | 113.5° |
| N1 | S | O | O3 | 121.9° | 122.9° |
| S | N1 | C9 | H8 | 25.9° | 76.2° |
| S | N1 | C9 | H9 | 145.0° | 43.8° |
| C8 | C4 | C5 | C | 177.9° | 180.0° |
| C4 | C8 | N | H3 | 180.0° | 179.9° |
| C8 | C4 | C5 | C6 | 1.6° | 0.0° |
| C4 | C8 | N | C7 | 0.0° | 0.0° |
| C8 | C4 | C3 | H4 | 1.2° | 0.0° |
| C4 | C5 | C | C6 | 179.5° | 179.9° |
| C4 | C5 | C | S | 176.8° | 179.9° |
| C5 | C4 | C8 | N | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | H1 | 179.3° | 180.0° |
| C5 | C4 | C8 | H3 | 178.8° | 179.9° |
| C5 | C4 | C3 | H4 | 179.1° | 180.0° |
| C5 | C | S | O | 93.6° | 49.2° |
| C5 | C | S | O3 | 37.2° | 177.9° |
| C | C5 | C6 | C7 | 178.7° | 180.0° |
| C | C5 | C6 | H1 | 1.3° | 0.0° |
| C5 | C | C1 | H6 | 179.6° | 180.0° |
| S | C | C5 | C6 | 2.6° | 0.0° |
| C | S | O | O3 | 124.4° | 123.0° |
| S | C | C1 | H6 | 2.0° | 0.3° |
| C | S | N1 | H7 | 173.4° | 116.3° |
| N2 | C10 | C9 | H8 | 173.9° | 60.1° |
| N2 | C10 | C9 | H9 | 67.1° | 59.9° |
| N2 | C10 | H10 | H11 | 119.4° | 120.0° |
| C10 | N2 | C11 | H14 | 76.1° | 60.0° |
| C10 | N2 | C11 | H15 | 42.8° | 60.0° |
| C8 | N | C7 | C6 | 1.0° | 0.0° |
| C8 | N | C7 | H2 | 179.0° | 180.0° |
| C5 | C6 | C7 | N | 0.6° | 0.0° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 179.4° | 180.0° |
| O | S | N1 | H7 | 58.4° | 2.7° |
| O3 | S | N1 | H7 | 70.9° | 130.1° |
| N | C7 | C6 | H2 | 180.0° | 180.0° |
| N | C7 | C6 | H1 | 179.4° | 180.0° |
| C7 | N | C8 | H3 | 180.0° | 179.9° |
| H1 | C6 | C7 | H2 | 0.6° | 0.0° |
| H4 | C3 | C2 | H5 | 0.3° | 0.0° |
| H5 | C2 | C1 | H6 | 0.6° | 0.2° |
| H7 | N1 | C9 | H8 | 147.4° | 103.8° |
| H7 | N1 | C9 | H9 | 93.5° | 136.2° |
| H8 | C9 | C10 | H10 | 53.6° | 180.0° |
| H8 | C9 | C10 | H11 | 65.9° | 60.0° |
| H9 | C9 | C10 | H10 | 172.7° | 60.0° |
| H9 | C9 | C10 | H11 | 53.2° | 180.0° |
| H10 | C10 | N2 | H12 | 42.4° | 64.0° |
| H11 | C10 | N2 | H12 | 77.2° | 176.0° |
| H12 | N2 | C11 | H14 | 163.5° | 64.0° |
| H12 | N2 | C11 | H15 | 77.6° | 176.0° |
| H17 | C16 | C15 | H18 | 0.1° | 0.0° |
| H17 | C16 | C17 | B1 | 15.9° | 0.1° |
| H18 | C15 | C14 | H19 | 0.0° | 0.1° |
| H19 | C14 | C13 | H20 | 0.0° | 0.1° |
| C17 | B1 | O1 | O2 | 90.0° | 179.9° |
| C17 | B1 | O1 | H13 | 90.0° | 180.0° |
| C17 | B1 | O2 | H16 | 90.0° | 180.0° |
| O1 | B1 | O2 | H16 | 90.0° | 0.0° |
| O2 | B1 | O1 | H13 | 90.0° | 0.1° |
