A1D96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | doub | 1.28Å | 1.30Å | Aromatic |
| C7 | S1 | sing | 1.71Å | 1.75Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.41Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C8 | sing | 1.39Å | 1.42Å | |
| C8 | C9 | doub | 1.42Å | 1.44Å | Aromatic |
| N3 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | S2 | sing | 1.76Å | 1.77Å | |
| C17 | S2 | sing | 1.81Å | 1.82Å | |
| S2 | O2 | doub | 1.42Å | 1.43Å | |
| S2 | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | S1 | 116.9° | 111.5° |
| C7 | N1 | C2 | 109.6° | 117.8° |
| N1 | C7 | H4 | 121.5° | 124.3° |
| C7 | S1 | C3 | 88.7° | 90.8° |
| S1 | C7 | H4 | 121.5° | 124.2° |
| N1 | C2 | C3 | 114.9° | 111.8° |
| N1 | C2 | C1 | 125.3° | 129.6° |
| S1 | C3 | C2 | 109.8° | 108.0° |
| S1 | C3 | C4 | 128.7° | 131.6° |
| C3 | C2 | C1 | 119.7° | 118.6° |
| C2 | C3 | C4 | 121.5° | 120.4° |
| C2 | C1 | C6 | 118.5° | 120.2° |
| C2 | C1 | H8 | 120.7° | 119.9° |
| C3 | C4 | C5 | 118.4° | 120.2° |
| C3 | C4 | H1 | 120.8° | 119.9° |
| C1 | C6 | C5 | 121.2° | 120.5° |
| C1 | C6 | N2 | 118.3° | 119.7° |
| C6 | C1 | H8 | 120.8° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H1 | 120.8° | 119.9° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C11 | C12 | C8 | 119.0° | 119.7° |
| C12 | C11 | N3 | 125.4° | 121.9° |
| C12 | C11 | H3 | 117.3° | 119.0° |
| C11 | C12 | H5 | 120.5° | 120.1° |
| C12 | C8 | N2 | 122.2° | 121.1° |
| C12 | C8 | C9 | 118.3° | 117.9° |
| C8 | C12 | H5 | 120.5° | 120.2° |
| C11 | N3 | C10 | 116.5° | 121.6° |
| N3 | C11 | H3 | 117.3° | 119.0° |
| C5 | C6 | N2 | 120.5° | 119.8° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C6 | N2 | C8 | 122.1° | 120.0° |
| C6 | N2 | H7 | 118.9° | 120.0° |
| N2 | C8 | C9 | 119.6° | 121.0° |
| C8 | N2 | H7 | 119.0° | 120.1° |
| C8 | C9 | C10 | 117.7° | 118.9° |
| C8 | C9 | C13 | 123.1° | 121.4° |
| N3 | C10 | C9 | 123.1° | 120.0° |
| N3 | C10 | C16 | 117.9° | 121.0° |
| C9 | C10 | C16 | 119.0° | 119.0° |
| C10 | C9 | C13 | 119.2° | 119.7° |
| C10 | C16 | C15 | 120.5° | 119.8° |
| C10 | C16 | H10 | 119.7° | 120.1° |
| C9 | C13 | C14 | 119.7° | 119.6° |
| C9 | C13 | H6 | 120.2° | 120.2° |
| C18 | C17 | C19 | 112.3° | 109.5° |
| C18 | C17 | S2 | 110.7° | 109.4° |
| C18 | C17 | H11 | 108.6° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C16 | C15 | C14 | 120.7° | 121.0° |
| C16 | C15 | H9 | 119.7° | 119.5° |
| C15 | C16 | H10 | 119.8° | 120.1° |
| C13 | C14 | C15 | 120.9° | 120.8° |
| C13 | C14 | S2 | 120.0° | 119.6° |
| C14 | C13 | H6 | 120.2° | 120.2° |
| C19 | C17 | S2 | 110.8° | 109.5° |
| C19 | C17 | H11 | 108.6° | 109.5° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C17 | C19 | H16 | 109.4° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.4° |
| C15 | C14 | S2 | 119.1° | 119.6° |
| C14 | C15 | H9 | 119.6° | 119.5° |
| C14 | S2 | C17 | 106.5° | 104.4° |
| C14 | S2 | O2 | 108.1° | 104.3° |
| C14 | S2 | O1 | 107.3° | 104.3° |
| C17 | S2 | O2 | 108.0° | 110.5° |
| C17 | S2 | O1 | 107.9° | 110.5° |
| S2 | C17 | H11 | 105.5° | 109.4° |
| O2 | S2 | O1 | 118.5° | 121.0° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | S1 | H4 | 180.0° | 180.0° |
| N1 | C7 | S1 | C3 | 0.8° | 0.0° |
| C7 | N1 | C2 | C3 | 0.7° | 0.0° |
| C7 | N1 | C2 | C1 | 179.7° | 179.4° |
| S1 | C7 | N1 | C2 | 0.9° | 0.0° |
| C7 | S1 | C3 | C2 | 0.3° | 0.0° |
| C7 | S1 | C3 | C4 | 179.6° | 180.0° |
| N1 | C2 | C3 | S1 | 0.1° | 0.0° |
| N1 | C2 | C3 | C1 | 179.7° | 179.5° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C1 | C6 | 179.4° | 179.9° |
| C2 | N1 | C7 | H4 | 179.0° | 179.9° |
| N1 | C2 | C1 | H8 | 0.6° | 0.4° |
| S1 | C3 | C2 | C4 | 179.9° | 180.0° |
| S1 | C3 | C2 | C1 | 179.8° | 179.5° |
| S1 | C3 | C4 | C5 | 180.0° | 180.0° |
| S1 | C3 | C4 | H1 | 0.1° | 0.3° |
| C3 | S1 | C7 | H4 | 179.2° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | H8 | 179.1° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | H8 | 180.0° | 179.5° |
| C2 | C1 | C6 | C5 | 1.4° | 0.5° |
| C2 | C1 | C6 | N2 | 178.4° | 179.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H2 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | N2 | 176.9° | 179.9° |
| C1 | C6 | N2 | C8 | 118.5° | 138.2° |
| C1 | C6 | C5 | H2 | 178.8° | 180.0° |
| C1 | C6 | N2 | H7 | 61.5° | 41.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 178.2° | 180.0° |
| C11 | C12 | C8 | H5 | 180.0° | 180.0° |
| C12 | C11 | N3 | H3 | 180.0° | 180.0° |
| C11 | C12 | C8 | N2 | 179.9° | 180.0° |
| C11 | C12 | C8 | C9 | 1.6° | 0.1° |
| C12 | C11 | N3 | C10 | 0.1° | 0.0° |
| C8 | C12 | C11 | N3 | 0.9° | 0.1° |
| C12 | C8 | N2 | C6 | 10.4° | 7.5° |
| C12 | C8 | N2 | C9 | 178.4° | 179.9° |
| C12 | C8 | C9 | C10 | 1.4° | 0.1° |
| C12 | C8 | C9 | C13 | 179.2° | 179.9° |
| C8 | C12 | C11 | H3 | 179.1° | 179.9° |
| C12 | C8 | N2 | H7 | 169.6° | 172.5° |
| C11 | N3 | C10 | C9 | 0.3° | 0.0° |
| C11 | N3 | C10 | C16 | 179.6° | 179.6° |
| N3 | C11 | C12 | H5 | 179.1° | 180.0° |
| C5 | C6 | N2 | C8 | 58.6° | 41.8° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C5 | C6 | N2 | H7 | 121.5° | 138.2° |
| C5 | C6 | C1 | H8 | 178.6° | 180.0° |
| C6 | N2 | C8 | H7 | 180.0° | 180.0° |
| C6 | N2 | C8 | C9 | 171.1° | 172.4° |
| N2 | C6 | C5 | H2 | 1.8° | 0.1° |
| N2 | C6 | C1 | H8 | 1.6° | 0.0° |
| N2 | C8 | C9 | C10 | 179.9° | 179.9° |
| N2 | C8 | C9 | C13 | 0.7° | 0.0° |
| N2 | C8 | C12 | H5 | 0.1° | 0.0° |
| C8 | C9 | C10 | N3 | 0.5° | 0.1° |
| C8 | C9 | C10 | C13 | 179.4° | 179.9° |
| C8 | C9 | C10 | C16 | 179.7° | 179.7° |
| C8 | C9 | C13 | C14 | 180.0° | 180.0° |
| C9 | C8 | C12 | H5 | 178.4° | 179.9° |
| C8 | C9 | C13 | H6 | 0.0° | 0.1° |
| C9 | C8 | N2 | H7 | 8.9° | 7.6° |
| N3 | C10 | C9 | C16 | 179.9° | 179.6° |
| N3 | C10 | C9 | C13 | 179.9° | 180.0° |
| N3 | C10 | C16 | C15 | 179.9° | 180.0° |
| C10 | N3 | C11 | H3 | 179.9° | 180.0° |
| N3 | C10 | C16 | H10 | 0.1° | 0.4° |
| C9 | C10 | C16 | C15 | 0.2° | 0.3° |
| C10 | C9 | C13 | C14 | 0.6° | 0.1° |
| C10 | C9 | C13 | H6 | 179.4° | 180.0° |
| C9 | C10 | C16 | H10 | 179.8° | 180.0° |
| C16 | C10 | C9 | C13 | 0.2° | 0.3° |
| C10 | C16 | C15 | H10 | 180.0° | 179.6° |
| C10 | C16 | C15 | C14 | 0.6° | 0.1° |
| C10 | C16 | C15 | H9 | 179.4° | 179.9° |
| C9 | C13 | C14 | H6 | 180.0° | 179.9° |
| C9 | C13 | C14 | C15 | 1.1° | 0.2° |
| C9 | C13 | C14 | S2 | 179.9° | 179.9° |
| C18 | C17 | C19 | S2 | 124.4° | 120.0° |
| C18 | C17 | C19 | H11 | 120.1° | 120.0° |
| C18 | C17 | S2 | C14 | 66.0° | 60.0° |
| C18 | C17 | S2 | H11 | 117.3° | 120.0° |
| C18 | C17 | S2 | O2 | 49.9° | 171.6° |
| C18 | C17 | S2 | O1 | 179.1° | 51.7° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C18 | C17 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C19 | H16 | 60.0° | 60.0° |
| C18 | C17 | C19 | H17 | 60.0° | 60.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.2° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | S2 | 179.9° | 179.9° |
| C13 | C14 | C15 | S2 | 178.9° | 179.7° |
| C13 | C14 | S2 | C17 | 92.4° | 90.0° |
| C13 | C14 | S2 | O2 | 23.3° | 26.1° |
| C13 | C14 | S2 | O1 | 152.2° | 153.9° |
| C13 | C14 | C15 | H9 | 178.9° | 179.8° |
| C19 | C17 | S2 | C14 | 59.3° | 180.0° |
| C19 | C17 | S2 | H11 | 117.4° | 120.0° |
| C19 | C17 | S2 | O2 | 175.2° | 68.4° |
| C19 | C17 | S2 | O1 | 55.6° | 68.4° |
| C19 | C17 | C18 | H12 | 180.0° | 60.0° |
| C19 | C17 | C18 | H13 | 60.0° | 179.9° |
| C19 | C17 | C18 | H14 | 60.0° | 60.0° |
| C17 | C19 | H15 | H16 | 120.0° | 120.1° |
| C17 | C19 | H15 | H17 | 120.0° | 119.9° |
| C17 | C19 | H16 | H17 | 120.0° | 120.0° |
| C15 | C14 | S2 | C17 | 88.7° | 90.3° |
| C15 | C14 | S2 | O2 | 155.6° | 153.7° |
| C15 | C14 | S2 | O1 | 26.7° | 25.8° |
| C15 | C14 | C13 | H6 | 179.0° | 179.7° |
| C14 | C15 | C16 | H10 | 179.4° | 179.7° |
| C14 | S2 | C17 | O2 | 115.9° | 111.6° |
| C14 | S2 | C17 | O1 | 114.9° | 111.6° |
| C14 | S2 | O2 | O1 | 122.3° | 116.8° |
| S2 | C14 | C13 | H6 | 0.1° | 0.0° |
| S2 | C14 | C15 | H9 | 0.0° | 0.0° |
| C14 | S2 | C17 | H11 | 176.7° | 60.0° |
| C17 | S2 | O2 | O1 | 122.9° | 131.5° |
| S2 | C17 | C18 | H12 | 55.6° | 180.0° |
| S2 | C17 | C18 | H13 | 175.6° | 60.0° |
| S2 | C17 | C18 | H14 | 64.4° | 60.0° |
| S2 | C17 | C19 | H15 | 55.6° | 60.0° |
| S2 | C17 | C19 | H16 | 64.4° | 180.0° |
| S2 | C17 | C19 | H17 | 175.6° | 60.0° |
| O2 | S2 | C17 | H11 | 67.4° | 51.6° |
| O1 | S2 | C17 | H11 | 61.8° | 171.6° |
| H1 | C4 | C5 | H2 | 0.5° | 0.0° |
| H3 | C11 | C12 | H5 | 0.9° | 0.0° |
| H9 | C15 | C16 | H10 | 0.6° | 0.3° |
| H11 | C17 | C18 | H12 | 59.8° | 60.0° |
| H11 | C17 | C18 | H13 | 60.2° | 59.9° |
| H11 | C17 | C18 | H14 | 179.9° | 180.0° |
| H11 | C17 | C19 | H15 | 59.8° | 60.0° |
| H11 | C17 | C19 | H16 | 179.9° | 60.0° |
| H11 | C17 | C19 | H17 | 60.2° | 180.0° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
