A1BYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C10 | C11 | doub | 1.39Å | 1.32Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.52Å | Aromatic |
| C10 | N4 | sing | 1.39Å | 1.46Å | |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.43Å | 1.52Å | |
| C13 | C15 | sing | 1.40Å | 1.53Å | Aromatic |
| C14 | N5 | trip | 1.14Å | 1.13Å | |
| C15 | C16 | doub | 1.38Å | 1.32Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.78Å | |
| C17 | N2 | sing | 1.35Å | 1.44Å | Aromatic |
| C17 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | N7 | sing | 1.38Å | 1.44Å | |
| C18 | C19 | doub | 1.39Å | 1.14Å | Aromatic |
| C18 | C8 | sing | 1.36Å | 1.26Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.21Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.60Å | Aromatic |
| C21 | C7 | sing | 1.42Å | 1.54Å | Aromatic |
| C22 | C4 | doub | 1.36Å | 1.62Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.18Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.13Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.54Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.83Å | |
| C9 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N4 | sing | 1.40Å | 1.45Å | |
| C9 | N6 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | S1 | sing | 1.66Å | 1.73Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 180.0° | 180.0° |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C1 | C2 | H15 | 109.0° | 109.5° |
| C1 | C2 | H1 | 109.0° | 109.5° |
| C11 | C10 | C16 | 119.6° | 120.2° |
| C11 | C10 | N4 | 118.9° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C16 | C10 | N4 | 121.5° | 120.0° |
| C10 | C16 | C15 | 119.8° | 120.1° |
| C10 | C16 | H8 | 120.1° | 120.0° |
| C10 | N4 | C9 | 122.2° | 120.0° |
| C10 | N4 | H5 | 118.9° | 120.0° |
| C11 | C12 | C13 | 119.7° | 119.9° |
| C12 | C11 | H6 | 119.7° | 119.9° |
| C11 | C12 | H7 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | C15 | 120.2° | 119.9° |
| C13 | C12 | H7 | 120.1° | 120.1° |
| C14 | C13 | C15 | 119.9° | 120.1° |
| C13 | C14 | N5 | 179.5° | 180.0° |
| C13 | C15 | C16 | 120.2° | 119.9° |
| C13 | C15 | CL1 | 119.0° | 120.1° |
| C16 | C15 | CL1 | 120.8° | 120.1° |
| C15 | C16 | H8 | 120.1° | 119.9° |
| N2 | C17 | N6 | 107.3° | 108.0° |
| N2 | C17 | N7 | 126.3° | 126.0° |
| C17 | N2 | N3 | 106.5° | 106.5° |
| C17 | N2 | S1 | 128.0° | 126.8° |
| N6 | C17 | N7 | 126.4° | 126.0° |
| C17 | N6 | C9 | 106.5° | 109.6° |
| C17 | N7 | H9 | 109.5° | 120.0° |
| C17 | N7 | H10 | 109.5° | 120.0° |
| C19 | C18 | C8 | 130.8° | 121.0° |
| C18 | C19 | C20 | 118.2° | 121.0° |
| C19 | C18 | H11 | 114.6° | 119.5° |
| C18 | C19 | H12 | 120.9° | 119.5° |
| C18 | C8 | C7 | 119.2° | 119.6° |
| C18 | C8 | S1 | 121.0° | 120.2° |
| C8 | C18 | H11 | 114.6° | 119.5° |
| C19 | C20 | C21 | 132.1° | 119.6° |
| C19 | C20 | H13 | 113.9° | 120.2° |
| C20 | C19 | H12 | 120.9° | 119.5° |
| C2 | C3 | C4 | 112.9° | 109.4° |
| C3 | C2 | H15 | 109.1° | 109.5° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C2 | C3 | H2 | 108.6° | 109.5° |
| C2 | C3 | H16 | 108.6° | 109.5° |
| C20 | C21 | C22 | 143.6° | 121.3° |
| C20 | C21 | C7 | 109.7° | 119.4° |
| C21 | C20 | H13 | 114.0° | 120.2° |
| C22 | C21 | C7 | 106.7° | 119.3° |
| C21 | C22 | C4 | 115.2° | 119.6° |
| C21 | C22 | H14 | 122.4° | 120.2° |
| C21 | C7 | C6 | 128.8° | 119.4° |
| C21 | C7 | C8 | 110.0° | 119.3° |
| C22 | C4 | C3 | 124.1° | 119.5° |
| C22 | C4 | C5 | 112.9° | 121.0° |
| C4 | C22 | H14 | 122.4° | 120.2° |
| C3 | C4 | C5 | 123.0° | 119.5° |
| C4 | C3 | H2 | 108.6° | 109.5° |
| C4 | C3 | H16 | 108.6° | 109.5° |
| C4 | C5 | C6 | 127.9° | 121.0° |
| C4 | C5 | H3 | 116.0° | 119.5° |
| C5 | C6 | C7 | 128.5° | 119.6° |
| C6 | C5 | H3 | 116.1° | 119.5° |
| C5 | C6 | H4 | 115.8° | 120.1° |
| C6 | C7 | C8 | 121.2° | 121.3° |
| C7 | C6 | H4 | 115.7° | 120.2° |
| C7 | C8 | S1 | 119.8° | 120.2° |
| C8 | S1 | N2 | 107.9° | 107.2° |
| C8 | S1 | O1 | 111.7° | 106.4° |
| C8 | S1 | O2 | 111.2° | 106.4° |
| N3 | C9 | N4 | 123.0° | 125.5° |
| N3 | C9 | N6 | 113.4° | 109.0° |
| C9 | N3 | N2 | 106.4° | 106.9° |
| N4 | C9 | N6 | 123.6° | 125.5° |
| C9 | N4 | H5 | 118.9° | 120.0° |
| N3 | N2 | S1 | 125.6° | 126.8° |
| N2 | S1 | O1 | 112.6° | 106.4° |
| N2 | S1 | O2 | 111.5° | 106.4° |
| O1 | S1 | O2 | 102.0° | 123.2° |
| H15 | C2 | H1 | 109.4° | 109.5° |
| H2 | C3 | H16 | 109.5° | 109.5° |
| H9 | N7 | H10 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H15 | 120.3° | 120.0° |
| C1 | C2 | C3 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 133.9° | 180.0° |
| C1 | C2 | H15 | H1 | 119.2° | 120.0° |
| C1 | C2 | C3 | H2 | 13.4° | 60.0° |
| C1 | C2 | C3 | H16 | 105.6° | 60.0° |
| N1 | C1 | C2 | C3 | 163.4° | 67.2° |
| N1 | C1 | C2 | H15 | 76.3° | 172.8° |
| N1 | C1 | C2 | H1 | 43.1° | 52.8° |
| C11 | C10 | C16 | N4 | 179.4° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C16 | C15 | 0.3° | 0.0° |
| C11 | C10 | N4 | C9 | 119.9° | 32.2° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C16 | H8 | 179.6° | 180.0° |
| C11 | C10 | N4 | H5 | 60.1° | 147.7° |
| C16 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C16 | C15 | C13 | 0.2° | 0.1° |
| C10 | C16 | C15 | H8 | 180.0° | 180.0° |
| C10 | C16 | C15 | CL1 | 179.7° | 179.9° |
| C16 | C10 | N4 | C9 | 60.7° | 147.5° |
| C16 | C10 | C11 | H6 | 179.7° | 180.0° |
| C16 | C10 | N4 | H5 | 119.3° | 32.6° |
| N4 | C10 | C11 | C12 | 179.6° | 179.8° |
| N4 | C10 | C16 | C15 | 179.7° | 179.7° |
| C10 | N4 | C9 | N3 | 62.2° | 174.3° |
| C10 | N4 | C9 | H5 | 180.0° | 179.9° |
| C10 | N4 | C9 | N6 | 118.2° | 5.7° |
| N4 | C10 | C11 | H6 | 0.4° | 0.3° |
| N4 | C10 | C16 | H8 | 0.3° | 0.3° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C13 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | N5 | 22.1° | 12.4° |
| C12 | C13 | C15 | C16 | 0.0° | 0.0° |
| C12 | C13 | C15 | CL1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C14 | C13 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | C15 | CL1 | 0.2° | 0.0° |
| C14 | C13 | C12 | H7 | 0.1° | 0.1° |
| C15 | C13 | C14 | N5 | 158.1° | 167.7° |
| C13 | C15 | C16 | CL1 | 179.9° | 180.0° |
| C15 | C13 | C12 | H7 | 179.9° | 180.0° |
| C13 | C15 | C16 | H8 | 179.8° | 180.0° |
| CL1 | C15 | C16 | H8 | 0.3° | 0.0° |
| N2 | C17 | N6 | N7 | 179.9° | 180.0° |
| C17 | N2 | S1 | C8 | 150.2° | 83.7° |
| C17 | N2 | N3 | C9 | 0.1° | 0.0° |
| N2 | C17 | N6 | C9 | 0.1° | 0.0° |
| C17 | N2 | N3 | S1 | 179.9° | 179.9° |
| C17 | N2 | S1 | O1 | 26.5° | 29.8° |
| C17 | N2 | S1 | O2 | 87.4° | 162.7° |
| N2 | C17 | N7 | H9 | 179.9° | 4.0° |
| N2 | C17 | N7 | H10 | 60.2° | 176.0° |
| C17 | N6 | C9 | N3 | 0.0° | 0.0° |
| C17 | N6 | C9 | N4 | 179.6° | 180.0° |
| N6 | C17 | N2 | N3 | 0.1° | 0.0° |
| N6 | C17 | N2 | S1 | 180.0° | 179.9° |
| N6 | C17 | N7 | H9 | 0.0° | 176.1° |
| N6 | C17 | N7 | H10 | 120.0° | 3.9° |
| N7 | C17 | N6 | C9 | 179.9° | 180.0° |
| N7 | C17 | N2 | N3 | 180.0° | 180.0° |
| N7 | C17 | N2 | S1 | 0.2° | 0.0° |
| C17 | N7 | H9 | H10 | 120.0° | 180.0° |
| C19 | C18 | C8 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C8 | C7 | 0.7° | 0.1° |
| C19 | C18 | C8 | S1 | 179.9° | 180.0° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C8 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C8 | C7 | C21 | 0.4° | 0.1° |
| C18 | C8 | C7 | C6 | 179.6° | 180.0° |
| C18 | C8 | C7 | S1 | 179.2° | 179.9° |
| C18 | C8 | S1 | N2 | 100.8° | 114.7° |
| C18 | C8 | S1 | O1 | 23.4° | 1.2° |
| C18 | C8 | S1 | O2 | 136.6° | 131.8° |
| C8 | C18 | C19 | H12 | 179.4° | 180.0° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C7 | 0.1° | 0.1° |
| C20 | C19 | C18 | H11 | 179.4° | 180.0° |
| C2 | C3 | C4 | C22 | 46.8° | 90.3° |
| C2 | C3 | C4 | H2 | 120.5° | 120.0° |
| C2 | C3 | C4 | H16 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 133.2° | 90.0° |
| C3 | C2 | H15 | H1 | 119.2° | 120.0° |
| C2 | C3 | H2 | H16 | 118.4° | 120.0° |
| C20 | C21 | C22 | C7 | 179.8° | 180.0° |
| C20 | C21 | C22 | C4 | 179.9° | 179.9° |
| C20 | C21 | C7 | C6 | 179.9° | 180.0° |
| C20 | C21 | C7 | C8 | 0.0° | 0.1° |
| C20 | C21 | C22 | H14 | 0.1° | 0.0° |
| C21 | C20 | C19 | H12 | 179.9° | 180.0° |
| C21 | C22 | C4 | H14 | 180.0° | 179.9° |
| C21 | C22 | C4 | C3 | 179.9° | 179.8° |
| C21 | C22 | C4 | C5 | 0.0° | 0.1° |
| C22 | C21 | C7 | C6 | 0.2° | 0.0° |
| C22 | C21 | C7 | C8 | 179.9° | 179.9° |
| C22 | C21 | C20 | H13 | 0.0° | 0.0° |
| C7 | C21 | C22 | C4 | 0.1° | 0.0° |
| C21 | C7 | C6 | C5 | 0.1° | 0.0° |
| C21 | C7 | C6 | C8 | 180.0° | 179.9° |
| C21 | C7 | C8 | S1 | 179.6° | 180.0° |
| C21 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C21 | C20 | H13 | 179.9° | 180.0° |
| C7 | C21 | C22 | H14 | 180.0° | 179.9° |
| C22 | C4 | C3 | C5 | 179.9° | 179.7° |
| C22 | C4 | C5 | C6 | 0.0° | 0.1° |
| C22 | C4 | C5 | H3 | 180.0° | 180.0° |
| C22 | C4 | C3 | H2 | 73.7° | 29.7° |
| C22 | C4 | C3 | H16 | 167.3° | 149.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 0.0° | 0.3° |
| C3 | C4 | C22 | H14 | 0.0° | 0.3° |
| C4 | C3 | C2 | H15 | 105.8° | 60.0° |
| C4 | C3 | C2 | H1 | 13.6° | 60.0° |
| C4 | C3 | H2 | H16 | 118.4° | 120.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C22 | H14 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 106.3° | 150.0° |
| C5 | C4 | C3 | H16 | 12.7° | 30.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.9° | 179.9° |
| C6 | C7 | C8 | S1 | 0.4° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C8 | S1 | N2 | 78.4° | 65.4° |
| C7 | C8 | S1 | O1 | 157.4° | 178.9° |
| C7 | C8 | S1 | O2 | 44.2° | 48.1° |
| C8 | C7 | C6 | H4 | 0.1° | 0.1° |
| C7 | C8 | C18 | H11 | 179.3° | 179.9° |
| C8 | S1 | N2 | N3 | 29.6° | 96.2° |
| C8 | S1 | N2 | O1 | 123.7° | 113.5° |
| C8 | S1 | N2 | O2 | 122.4° | 113.6° |
| C8 | S1 | O1 | O2 | 118.8° | 123.0° |
| S1 | C8 | C18 | H11 | 0.1° | 0.0° |
| N3 | C9 | N4 | N6 | 179.6° | 180.0° |
| C9 | N3 | N2 | S1 | 180.0° | 179.9° |
| N3 | C9 | N4 | H5 | 117.8° | 5.6° |
| N4 | C9 | N3 | N2 | 179.7° | 180.0° |
| N6 | C9 | N3 | N2 | 0.0° | 0.0° |
| N6 | C9 | N4 | H5 | 61.8° | 174.3° |
| N3 | N2 | S1 | O1 | 153.3° | 150.3° |
| N3 | N2 | S1 | O2 | 92.7° | 17.4° |
| N2 | S1 | O1 | O2 | 119.6° | 122.9° |
| H3 | C5 | C6 | H4 | 0.0° | 0.1° |
| H13 | C20 | C19 | H12 | 0.1° | 0.0° |
| H6 | C11 | C12 | H7 | 0.0° | 0.0° |
| H11 | C18 | C19 | H12 | 0.6° | 0.0° |
| H15 | C2 | C3 | H2 | 133.7° | 60.0° |
| H15 | C2 | C3 | H16 | 14.7° | 180.0° |
| H1 | C2 | C3 | H2 | 106.9° | 180.0° |
| H1 | C2 | C3 | H16 | 134.1° | 60.0° |
