A1BZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| O15 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N13 | doub | 1.30Å | 1.30Å | Aromatic |
| N13 | C12 | sing | 1.34Å | 1.33Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.39Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | S16 | sing | 1.66Å | 1.67Å | |
| C23 | CL2 | sing | 1.74Å | 1.72Å | |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | S16 | sing | 1.76Å | 1.76Å | |
| S16 | O17 | doub | 1.42Å | 1.42Å | |
| S16 | O18 | doub | 1.42Å | 1.41Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.2° |
| C8 | C7 | H2 | 119.9° | 119.9° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C8 | C9 | C11 | 122.4° | 120.1° |
| C8 | C9 | C10 | 119.9° | 119.7° |
| C9 | C8 | H3 | 120.1° | 120.0° |
| C7 | C6 | C5 | 119.3° | 120.2° |
| C7 | C6 | H1 | 120.3° | 119.9° |
| C6 | C7 | H2 | 119.9° | 119.9° |
| C14 | O15 | C11 | 107.0° | 107.7° |
| O15 | C14 | N13 | 109.8° | 109.1° |
| O15 | C14 | H16 | 125.1° | 125.4° |
| O15 | C11 | C9 | 127.0° | 126.6° |
| O15 | C11 | C12 | 107.3° | 106.8° |
| C14 | N13 | C12 | 108.4° | 108.9° |
| N13 | C14 | H16 | 125.1° | 125.5° |
| N13 | C12 | C11 | 107.5° | 107.5° |
| N13 | C12 | H15 | 126.2° | 126.2° |
| C9 | C11 | C12 | 125.7° | 126.6° |
| C11 | C9 | C10 | 117.7° | 120.2° |
| C11 | C12 | H15 | 126.3° | 126.3° |
| C9 | C10 | C5 | 119.7° | 119.8° |
| C9 | C10 | H4 | 120.1° | 120.1° |
| C6 | C5 | C10 | 120.9° | 120.0° |
| C6 | C5 | N4 | 122.5° | 120.0° |
| C5 | C6 | H1 | 120.4° | 119.9° |
| C1 | C2 | N4 | 114.7° | 109.5° |
| C1 | C2 | C3 | 116.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C1 | C2 | H11 | 100.7° | 109.5° |
| C10 | C5 | N4 | 116.5° | 120.1° |
| C5 | C10 | H4 | 120.1° | 120.1° |
| C5 | N4 | C2 | 112.7° | 120.0° |
| C5 | N4 | S16 | 120.8° | 120.0° |
| C22 | C21 | C20 | 119.0° | 120.0° |
| C21 | C22 | C23 | 118.4° | 120.0° |
| C22 | C21 | H6 | 120.5° | 120.0° |
| C21 | C22 | H7 | 120.8° | 120.0° |
| C21 | C20 | C19 | 122.0° | 120.1° |
| C21 | C20 | H5 | 119.0° | 120.0° |
| C20 | C21 | H6 | 120.5° | 120.0° |
| C22 | C23 | CL2 | 120.8° | 120.0° |
| C22 | C23 | C25 | 123.1° | 120.0° |
| C23 | C22 | H7 | 120.8° | 120.0° |
| N4 | C2 | C3 | 118.4° | 109.5° |
| C2 | N4 | S16 | 126.4° | 120.0° |
| N4 | C2 | H11 | 101.1° | 109.5° |
| C3 | C2 | H11 | 100.7° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| C20 | C19 | C25 | 118.9° | 120.0° |
| C20 | C19 | S16 | 122.0° | 120.0° |
| C19 | C20 | H5 | 119.0° | 120.0° |
| N4 | S16 | C19 | 104.2° | 107.2° |
| N4 | S16 | O17 | 107.6° | 106.4° |
| N4 | S16 | O18 | 107.5° | 106.4° |
| CL2 | C23 | C25 | 116.1° | 120.0° |
| C23 | C25 | C19 | 118.7° | 120.0° |
| C23 | C25 | H17 | 120.6° | 120.0° |
| C25 | C19 | S16 | 119.1° | 120.0° |
| C19 | C25 | H17 | 120.7° | 120.0° |
| C19 | S16 | O17 | 104.8° | 106.4° |
| C19 | S16 | O18 | 108.8° | 106.4° |
| O17 | S16 | O18 | 122.5° | 123.2° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.4° |
| C8 | C7 | C6 | C5 | 1.1° | 0.0° |
| C8 | C7 | C6 | H1 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C11 | O15 | 32.1° | 179.7° |
| C8 | C9 | C11 | C10 | 179.8° | 179.6° |
| C8 | C9 | C11 | C12 | 147.2° | 0.1° |
| C8 | C9 | C10 | C5 | 0.2° | 0.7° |
| C9 | C8 | C7 | H2 | 179.9° | 179.9° |
| C8 | C9 | C10 | H4 | 179.9° | 179.7° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.5° | 0.3° |
| C7 | C6 | C5 | N4 | 179.4° | 180.0° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| O15 | C14 | N13 | H16 | 180.0° | 179.8° |
| O15 | C14 | N13 | C12 | 0.4° | 0.2° |
| C14 | O15 | C11 | C9 | 179.4° | 179.8° |
| C14 | O15 | C11 | C12 | 0.1° | 0.3° |
| C11 | O15 | C14 | N13 | 0.3° | 0.3° |
| O15 | C11 | C12 | N13 | 0.2° | 0.2° |
| O15 | C11 | C9 | C12 | 179.2° | 179.8° |
| O15 | C11 | C9 | C10 | 148.1° | 0.1° |
| O15 | C11 | C12 | H15 | 179.8° | 179.9° |
| C11 | O15 | C14 | H16 | 179.7° | 179.8° |
| C14 | N13 | C12 | C11 | 0.4° | 0.0° |
| C14 | N13 | C12 | H15 | 179.6° | 180.0° |
| N13 | C12 | C11 | C9 | 179.2° | 179.9° |
| N13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C12 | N13 | C14 | H16 | 179.6° | 180.0° |
| C11 | C9 | C10 | C5 | 179.7° | 179.7° |
| C11 | C9 | C8 | H3 | 0.7° | 0.1° |
| C11 | C9 | C10 | H4 | 0.3° | 0.1° |
| C9 | C11 | C12 | H15 | 0.8° | 0.0° |
| C12 | C11 | C9 | C10 | 32.7° | 179.7° |
| C9 | C10 | C5 | C6 | 0.9° | 0.6° |
| C9 | C10 | C5 | H4 | 180.0° | 179.6° |
| C9 | C10 | C5 | N4 | 178.8° | 179.7° |
| C10 | C9 | C8 | H3 | 179.5° | 179.7° |
| C6 | C5 | C10 | N4 | 178.0° | 179.7° |
| C6 | C5 | N4 | C2 | 119.8° | 72.5° |
| C6 | C5 | N4 | S16 | 59.4° | 107.6° |
| C5 | C6 | C7 | H2 | 178.9° | 179.9° |
| C6 | C5 | C10 | H4 | 179.1° | 179.7° |
| C1 | C2 | N4 | C5 | 94.5° | 64.9° |
| C1 | C2 | N4 | C3 | 143.8° | 120.0° |
| C1 | C2 | N4 | H11 | 107.4° | 120.0° |
| C1 | C2 | C3 | H11 | 107.8° | 120.0° |
| C1 | C2 | N4 | S16 | 84.7° | 115.2° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 180.0° | 60.0° |
| C1 | C2 | C3 | H13 | 60.0° | 180.0° |
| C1 | C2 | C3 | H14 | 60.0° | 60.0° |
| C10 | C5 | N4 | C2 | 58.1° | 107.9° |
| C10 | C5 | N4 | S16 | 122.6° | 72.1° |
| C10 | C5 | C6 | H1 | 178.5° | 179.7° |
| C5 | N4 | C2 | S16 | 179.2° | 180.0° |
| C5 | N4 | C2 | C3 | 121.7° | 55.1° |
| C5 | N4 | S16 | C19 | 98.4° | 87.2° |
| C5 | N4 | S16 | O17 | 12.5° | 159.3° |
| C5 | N4 | S16 | O18 | 146.2° | 26.3° |
| N4 | C5 | C6 | H1 | 0.7° | 0.1° |
| N4 | C5 | C10 | H4 | 1.1° | 0.1° |
| C5 | N4 | C2 | H11 | 12.9° | 175.1° |
| C22 | C21 | C20 | H6 | 180.0° | 179.9° |
| C21 | C22 | C23 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C23 | CL2 | 179.1° | 179.9° |
| C21 | C22 | C23 | C25 | 0.4° | 0.4° |
| C22 | C21 | C20 | H5 | 179.5° | 179.8° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C21 | C20 | C19 | H5 | 180.0° | 179.8° |
| C21 | C20 | C19 | C25 | 0.6° | 0.2° |
| C21 | C20 | C19 | S16 | 179.4° | 179.7° |
| C20 | C21 | C22 | H7 | 179.6° | 180.0° |
| C22 | C23 | CL2 | C25 | 179.5° | 179.7° |
| C22 | C23 | C25 | C19 | 0.5° | 0.6° |
| C23 | C22 | C21 | H6 | 179.7° | 180.0° |
| C22 | C23 | C25 | H17 | 179.5° | 180.0° |
| N4 | C2 | C3 | H11 | 109.0° | 120.0° |
| C2 | N4 | S16 | C19 | 80.8° | 92.8° |
| C2 | N4 | S16 | O17 | 168.4° | 20.7° |
| C2 | N4 | S16 | O18 | 34.6° | 153.7° |
| N4 | C2 | C1 | H8 | 180.0° | 65.8° |
| N4 | C2 | C1 | H9 | 60.0° | 174.2° |
| N4 | C2 | C1 | H10 | 60.0° | 54.2° |
| N4 | C2 | C3 | H12 | 36.8° | 60.0° |
| N4 | C2 | C3 | H13 | 83.2° | 60.1° |
| N4 | C2 | C3 | H14 | 156.8° | 180.0° |
| C3 | C2 | N4 | S16 | 59.1° | 124.9° |
| C3 | C2 | C1 | H8 | 35.5° | 54.2° |
| C3 | C2 | C1 | H9 | 84.6° | 65.9° |
| C3 | C2 | C1 | H10 | 155.5° | 174.2° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 119.9° |
| C20 | C19 | S16 | N4 | 85.4° | 90.0° |
| C20 | C19 | C25 | C23 | 0.6° | 0.5° |
| C20 | C19 | C25 | S16 | 178.8° | 180.0° |
| C20 | C19 | S16 | O17 | 27.4° | 23.5° |
| C20 | C19 | S16 | O18 | 160.1° | 156.4° |
| C19 | C20 | C21 | H6 | 179.5° | 179.9° |
| C20 | C19 | C25 | H17 | 179.4° | 179.9° |
| N4 | S16 | C19 | C25 | 93.4° | 90.0° |
| N4 | S16 | C19 | O17 | 112.9° | 113.5° |
| N4 | S16 | C19 | O18 | 114.5° | 113.5° |
| N4 | S16 | O17 | O18 | 125.2° | 123.0° |
| S16 | N4 | C2 | H11 | 167.9° | 4.9° |
| CL2 | C23 | C25 | C19 | 179.0° | 179.7° |
| CL2 | C23 | C22 | H7 | 0.9° | 0.0° |
| CL2 | C23 | C25 | H17 | 1.0° | 0.3° |
| C23 | C25 | C19 | H17 | 180.0° | 179.4° |
| C23 | C25 | C19 | S16 | 179.4° | 179.5° |
| C25 | C23 | C22 | H7 | 179.6° | 179.7° |
| C25 | C19 | S16 | O17 | 153.8° | 156.5° |
| C25 | C19 | S16 | O18 | 21.1° | 23.5° |
| C25 | C19 | C20 | H5 | 179.4° | 180.0° |
| C19 | S16 | O17 | O18 | 124.4° | 123.0° |
| S16 | C19 | C20 | H5 | 0.6° | 0.1° |
| S16 | C19 | C25 | H17 | 0.6° | 0.0° |
| H1 | C6 | C7 | H2 | 1.1° | 0.1° |
| H2 | C7 | C8 | H3 | 0.1° | 0.0° |
| H5 | C20 | C21 | H6 | 0.5° | 0.3° |
| H6 | C21 | C22 | H7 | 0.4° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 72.3° | 174.2° |
| H9 | C1 | C2 | H11 | 167.6° | 54.1° |
| H10 | C1 | C2 | H11 | 47.7° | 65.8° |
| H11 | C2 | C3 | H12 | 72.2° | 180.0° |
| H11 | C2 | C3 | H13 | 167.8° | 60.0° |
| H11 | C2 | C3 | H14 | 47.8° | 59.9° |
| H12 | C3 | H13 | H14 | 120.0° | 120.1° |
