A1JY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | N | doub | 1.30Å | 1.27Å | |
| N | N1 | sing | 1.40Å | 1.38Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | S | doub | 1.71Å | 1.69Å | |
| C8 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N3 | C13 | sing | 1.46Å | 1.46Å | |
| N3 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| N5 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C20 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.2° | 120.1° |
| O | C | C20 | 119.2° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | O1 | 117.3° | 120.1° |
| C | C1 | C10 | 120.3° | 119.8° |
| C1 | C | C20 | 119.6° | 119.9° |
| C1 | O1 | C2 | 119.9° | 118.0° |
| O1 | C1 | C10 | 122.4° | 120.1° |
| O1 | C2 | C3 | 118.2° | 119.9° |
| O1 | C2 | C9 | 121.2° | 119.9° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C3 | C2 | C9 | 120.5° | 120.2° |
| C2 | C3 | H1 | 120.3° | 119.9° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.1° |
| C4 | C5 | C6 | 122.4° | 120.1° |
| C4 | C5 | C8 | 118.4° | 119.8° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C5 | C6 | N | 122.5° | 120.0° |
| C6 | C5 | C8 | 119.0° | 120.1° |
| C5 | C6 | H3 | 118.8° | 120.0° |
| C6 | N | N1 | 112.4° | 120.0° |
| N | C6 | H3 | 118.7° | 120.0° |
| N | N1 | C7 | 121.2° | 120.0° |
| N | N1 | H4 | 119.4° | 120.0° |
| N1 | C7 | N2 | 118.1° | 120.0° |
| N1 | C7 | S | 118.7° | 120.0° |
| C7 | N1 | H4 | 119.4° | 120.0° |
| N2 | C7 | S | 123.2° | 120.0° |
| C7 | N2 | H5 | 120.0° | 120.0° |
| C7 | N2 | H6 | 120.0° | 120.1° |
| C5 | C8 | C9 | 121.2° | 119.9° |
| C5 | C8 | H7 | 119.4° | 120.0° |
| C8 | C9 | C2 | 119.5° | 120.1° |
| C9 | C8 | H7 | 119.4° | 120.0° |
| C8 | C9 | H8 | 120.2° | 120.0° |
| C2 | C9 | H8 | 120.3° | 120.0° |
| C1 | C10 | C11 | 119.0° | 120.0° |
| C1 | C10 | H9 | 120.5° | 120.0° |
| C10 | C11 | C12 | 121.5° | 120.1° |
| C11 | C10 | H9 | 120.5° | 120.0° |
| C10 | C11 | H10 | 119.3° | 119.9° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | C20 | 118.9° | 120.2° |
| C12 | C11 | H10 | 119.2° | 120.0° |
| C12 | C13 | N3 | 110.8° | 109.5° |
| C13 | C12 | C20 | 120.5° | 119.9° |
| C12 | C13 | H11 | 109.2° | 109.5° |
| C12 | C13 | H12 | 109.2° | 109.5° |
| C13 | N3 | N4 | 120.1° | 125.9° |
| C13 | N3 | C19 | 128.9° | 125.9° |
| N3 | C13 | H11 | 109.1° | 109.5° |
| N3 | C13 | H12 | 109.2° | 109.4° |
| N3 | N4 | N5 | 106.9° | 110.2° |
| N4 | N3 | C19 | 110.9° | 108.2° |
| N4 | N5 | C14 | 109.1° | 108.9° |
| N5 | C14 | C15 | 121.4° | 126.7° |
| N5 | C14 | C19 | 108.0° | 106.5° |
| C14 | C15 | C16 | 113.1° | 109.5° |
| C15 | C14 | C19 | 130.4° | 126.8° |
| C14 | C15 | H14 | 108.5° | 109.4° |
| C14 | C15 | H13 | 108.5° | 109.4° |
| C15 | C16 | C17 | 114.4° | 109.5° |
| C16 | C15 | H14 | 108.6° | 109.5° |
| C16 | C15 | H13 | 108.5° | 109.5° |
| C15 | C16 | H16 | 108.2° | 109.5° |
| C15 | C16 | H15 | 108.2° | 109.5° |
| C16 | C17 | C18 | 112.3° | 109.5° |
| C17 | C16 | H16 | 108.2° | 109.5° |
| C17 | C16 | H15 | 108.2° | 109.4° |
| C16 | C17 | H18 | 108.8° | 109.5° |
| C16 | C17 | H17 | 108.8° | 109.4° |
| C18 | C17 | H18 | 108.8° | 109.5° |
| C18 | C17 | H17 | 108.8° | 109.4° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.4° |
| C14 | C19 | N3 | 105.0° | 106.2° |
| C14 | C19 | H22 | 127.5° | 126.9° |
| N3 | C19 | H22 | 127.5° | 126.9° |
| C12 | C20 | C | 120.6° | 120.0° |
| C12 | C20 | H23 | 119.7° | 120.0° |
| C | C20 | H23 | 119.7° | 120.1° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H14 | C15 | H13 | 109.5° | 109.5° |
| H16 | C16 | H15 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.4° | 109.5° |
| H5 | N2 | H6 | 120.0° | 119.9° |
| H20 | C18 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C20 | 178.5° | 179.9° |
| O | C | C1 | O1 | 5.0° | 0.1° |
| O | C | C1 | C10 | 177.2° | 179.8° |
| O | C | C20 | C12 | 177.0° | 180.0° |
| O | C | C20 | H23 | 3.0° | 0.2° |
| C | C1 | O1 | C10 | 177.7° | 179.6° |
| C | C1 | O1 | C2 | 101.2° | 179.1° |
| C | C1 | C10 | C11 | 0.6° | 0.3° |
| C1 | C | C20 | C12 | 1.5° | 0.1° |
| C | C1 | C10 | H9 | 179.4° | 179.7° |
| C1 | C | C20 | H23 | 178.5° | 179.7° |
| C1 | C | O | H | 180.0° | 90.0° |
| C1 | O1 | C2 | C3 | 158.6° | 90.0° |
| C1 | O1 | C2 | C9 | 18.3° | 90.3° |
| O1 | C1 | C10 | C11 | 178.3° | 180.0° |
| O1 | C1 | C | C20 | 176.5° | 180.0° |
| O1 | C1 | C10 | H9 | 1.7° | 0.1° |
| O1 | C2 | C3 | C9 | 176.9° | 179.7° |
| O1 | C2 | C3 | C4 | 175.2° | 179.7° |
| O1 | C2 | C9 | C8 | 174.8° | 179.8° |
| C2 | O1 | C1 | C10 | 81.1° | 0.5° |
| O1 | C2 | C3 | H1 | 4.8° | 0.3° |
| O1 | C2 | C9 | H8 | 5.2° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C9 | C8 | 2.0° | 0.0° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C3 | C2 | C9 | H8 | 178.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 175.9° | 180.0° |
| C3 | C4 | C5 | C8 | 0.3° | 0.1° |
| C4 | C3 | C2 | C9 | 1.7° | 0.1° |
| C4 | C5 | C6 | C8 | 175.6° | 180.0° |
| C4 | C5 | C6 | N | 12.9° | 180.0° |
| C4 | C5 | C8 | C9 | 0.7° | 0.0° |
| C5 | C4 | C3 | H1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 167.1° | 0.0° |
| C4 | C5 | C8 | H7 | 179.3° | 180.0° |
| C5 | C6 | N | H3 | 180.0° | 180.0° |
| C5 | C6 | N | N1 | 155.9° | 180.0° |
| C6 | C5 | C8 | C9 | 176.4° | 179.9° |
| C6 | C5 | C4 | H2 | 4.0° | 0.1° |
| C6 | C5 | C8 | H7 | 3.6° | 0.0° |
| C6 | N | N1 | C7 | 175.4° | 180.0° |
| N | C6 | C5 | C8 | 162.6° | 0.0° |
| C6 | N | N1 | H4 | 4.6° | 0.1° |
| N | N1 | C7 | H4 | 180.0° | 179.9° |
| N | N1 | C7 | N2 | 18.9° | 0.1° |
| N | N1 | C7 | S | 164.0° | 179.9° |
| N1 | N | C6 | H3 | 24.1° | 0.0° |
| N1 | C7 | N2 | S | 176.9° | 180.0° |
| N1 | C7 | N2 | H5 | 176.9° | 180.0° |
| N1 | C7 | N2 | H6 | 3.1° | 0.0° |
| C7 | N2 | H5 | H6 | 180.0° | 180.0° |
| N2 | C7 | N1 | H4 | 161.1° | 179.9° |
| S | C7 | N2 | H5 | 0.0° | 0.0° |
| S | C7 | N2 | H6 | 180.0° | 180.0° |
| S | C7 | N1 | H4 | 16.0° | 0.1° |
| C5 | C8 | C9 | H7 | 180.0° | 180.0° |
| C5 | C8 | C9 | C2 | 1.5° | 0.0° |
| C8 | C5 | C4 | H2 | 179.7° | 179.9° |
| C8 | C5 | C6 | H3 | 17.3° | 180.0° |
| C5 | C8 | C9 | H8 | 178.5° | 180.0° |
| C8 | C9 | C2 | H8 | 180.0° | 180.0° |
| C9 | C2 | C3 | H1 | 178.3° | 180.0° |
| C2 | C9 | C8 | H7 | 178.5° | 180.0° |
| C1 | C10 | C11 | H9 | 180.0° | 180.0° |
| C1 | C10 | C11 | C12 | 2.4° | 0.1° |
| C10 | C1 | C | C20 | 1.3° | 0.3° |
| C1 | C10 | C11 | H10 | 177.6° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 177.9° | 180.0° |
| C10 | C11 | C12 | C20 | 2.1° | 0.2° |
| C11 | C12 | C13 | C20 | 180.0° | 179.8° |
| C11 | C12 | C13 | N3 | 73.2° | 90.0° |
| C11 | C12 | C20 | C | 0.2° | 0.2° |
| C12 | C11 | C10 | H9 | 177.6° | 180.0° |
| C11 | C12 | C13 | H11 | 166.6° | 150.0° |
| C11 | C12 | C13 | H12 | 47.0° | 30.0° |
| C11 | C12 | C20 | H23 | 179.9° | 180.0° |
| C12 | C13 | N3 | H11 | 120.2° | 120.0° |
| C12 | C13 | N3 | H12 | 120.2° | 120.0° |
| C12 | C13 | N3 | N4 | 90.8° | 55.0° |
| C12 | C13 | N3 | C19 | 85.2° | 124.4° |
| C13 | C12 | C20 | C | 179.8° | 180.0° |
| C12 | C13 | H11 | H12 | 119.4° | 120.0° |
| C13 | C12 | C11 | H10 | 2.1° | 0.0° |
| C13 | C12 | C20 | H23 | 0.1° | 0.2° |
| C13 | N3 | N4 | C19 | 176.6° | 179.5° |
| C13 | N3 | N4 | N5 | 176.7° | 180.0° |
| C13 | N3 | C19 | C14 | 176.6° | 180.0° |
| N3 | C13 | C12 | C20 | 106.8° | 90.2° |
| N3 | C13 | H11 | H12 | 119.4° | 120.0° |
| C13 | N3 | C19 | H22 | 3.3° | 0.1° |
| N3 | N4 | N5 | C14 | 0.3° | 0.3° |
| N4 | N3 | C19 | C14 | 0.4° | 0.5° |
| N4 | N3 | C13 | H11 | 149.0° | 175.0° |
| N4 | N3 | C13 | H12 | 29.4° | 65.0° |
| N4 | N3 | C19 | H22 | 179.6° | 179.6° |
| N4 | N5 | C14 | C15 | 176.7° | 179.8° |
| N4 | N5 | C14 | C19 | 0.5° | 0.0° |
| N5 | N4 | N3 | C19 | 0.1° | 0.5° |
| N5 | C14 | C15 | C19 | 176.5° | 179.8° |
| N5 | C14 | C15 | C16 | 87.5° | 55.3° |
| N5 | C14 | C19 | N3 | 0.5° | 0.3° |
| N5 | C14 | C15 | H14 | 33.0° | 64.8° |
| N5 | C14 | C15 | H13 | 151.9° | 175.3° |
| N5 | C14 | C19 | H22 | 179.5° | 179.8° |
| C14 | C15 | C16 | H14 | 120.6° | 120.0° |
| C14 | C15 | C16 | H13 | 120.5° | 120.0° |
| C14 | C15 | C16 | C17 | 65.7° | 180.0° |
| C15 | C14 | C19 | N3 | 176.3° | 179.9° |
| C14 | C15 | H14 | H13 | 118.3° | 119.9° |
| C14 | C15 | C16 | H16 | 55.0° | 60.0° |
| C14 | C15 | C16 | H15 | 173.5° | 60.0° |
| C15 | C14 | C19 | H22 | 3.7° | 0.0° |
| C15 | C16 | C17 | H16 | 120.7° | 120.0° |
| C15 | C16 | C17 | H15 | 120.7° | 120.0° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 88.9° | 125.0° |
| C16 | C15 | H14 | H13 | 118.3° | 120.1° |
| C15 | C16 | H16 | H15 | 117.7° | 120.1° |
| C15 | C16 | C17 | H18 | 59.5° | 60.0° |
| C15 | C16 | C17 | H17 | 59.6° | 60.0° |
| C16 | C17 | C18 | H18 | 120.4° | 120.0° |
| C16 | C17 | C18 | H17 | 120.4° | 120.0° |
| C17 | C16 | C15 | H14 | 173.7° | 60.0° |
| C17 | C16 | C15 | H13 | 54.8° | 60.1° |
| C17 | C16 | H16 | H15 | 117.8° | 119.9° |
| C16 | C17 | H18 | H17 | 118.7° | 120.0° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | H19 | 60.0° | 60.0° |
| C16 | C17 | C18 | H21 | 60.0° | 60.0° |
| C18 | C17 | C16 | H16 | 59.3° | 60.0° |
| C18 | C17 | C16 | H15 | 59.2° | 60.0° |
| C18 | C17 | H18 | H17 | 118.7° | 120.0° |
| C17 | C18 | H20 | H19 | 120.0° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.0° |
| C17 | C18 | H19 | H21 | 120.0° | 120.0° |
| C14 | C19 | N3 | H22 | 180.0° | 179.9° |
| C19 | C14 | C15 | H14 | 150.5° | 115.0° |
| C19 | C14 | C15 | H13 | 31.6° | 5.0° |
| C19 | N3 | C13 | H11 | 35.0° | 4.4° |
| C19 | N3 | C13 | H12 | 154.6° | 115.6° |
| C12 | C20 | C | H23 | 180.0° | 179.8° |
| C20 | C12 | C13 | H11 | 13.4° | 29.8° |
| C20 | C12 | C13 | H12 | 133.0° | 149.8° |
| C20 | C12 | C11 | H10 | 177.9° | 179.8° |
| C20 | C | O | H | 1.5° | 90.1° |
| H1 | C3 | C4 | H2 | 0.9° | 0.1° |
| H7 | C8 | C9 | H8 | 1.5° | 0.0° |
| H9 | C10 | C11 | H10 | 2.4° | 0.0° |
| H14 | C15 | C16 | H16 | 65.6° | 180.0° |
| H14 | C15 | C16 | H15 | 53.0° | 59.9° |
| H13 | C15 | C16 | H16 | 175.5° | 59.9° |
| H13 | C15 | C16 | H15 | 65.9° | NaN° |
| H16 | C16 | C17 | H18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 61.1° | 60.0° |
| H15 | C16 | C17 | H18 | 61.2° | 60.0° |
| H15 | C16 | C17 | H17 | 179.7° | 180.0° |
| H18 | C17 | C18 | H20 | 59.6° | 60.0° |
| H18 | C17 | C18 | H19 | 179.6° | 180.0° |
| H18 | C17 | C18 | H21 | 60.4° | 60.0° |
| H17 | C17 | C18 | H20 | 59.6° | 60.0° |
| H17 | C17 | C18 | H19 | 60.4° | 60.0° |
| H17 | C17 | C18 | H21 | 179.6° | 180.0° |
| H20 | C18 | H19 | H21 | 120.0° | 120.0° |
