A1IUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.54Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | sing | 1.52Å | 1.54Å | |
| O22 | S21 | doub | 1.42Å | 1.42Å | |
| C01 | C08 | sing | 1.51Å | 1.49Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O23 | S21 | doub | 1.42Å | 1.42Å | |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| S21 | C24 | sing | 1.81Å | 1.76Å | |
| S21 | N20 | sing | 1.66Å | 1.70Å | |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.45Å | Aromatic |
| C08 | C12 | doub | 1.35Å | 1.42Å | Aromatic |
| C05 | O06 | doub | 1.21Å | 1.24Å | |
| C05 | C07 | sing | 1.46Å | 1.48Å | |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| C13 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N20 | sing | 1.40Å | 1.47Å | |
| C07 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| N11 | C09 | sing | 1.35Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| N11 | H21 | sing | 0.97Å | 1.00Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 112.4° | 111.7° |
| C02 | C03 | C04 | 111.9° | 109.9° |
| C03 | C02 | H3 | 108.7° | 109.0° |
| C03 | C02 | H4 | 108.7° | 109.0° |
| C02 | C03 | H5 | 108.8° | 109.4° |
| C02 | C03 | H6 | 108.9° | 109.4° |
| C02 | C01 | C08 | 115.9° | 108.7° |
| C02 | C01 | H1 | 107.8° | 109.6° |
| C02 | C01 | H2 | 107.8° | 109.8° |
| C01 | C02 | H3 | 108.7° | 109.1° |
| C01 | C02 | H4 | 108.7° | 109.0° |
| C03 | C04 | C05 | 117.9° | 110.3° |
| C04 | C03 | H5 | 108.9° | 109.4° |
| C04 | C03 | H6 | 108.9° | 109.4° |
| C03 | C04 | H7 | 107.3° | 109.3° |
| C03 | C04 | H8 | 107.3° | 109.4° |
| O22 | S21 | O23 | 112.2° | 121.0° |
| O22 | S21 | C24 | 108.2° | 110.5° |
| O22 | S21 | N20 | 110.3° | 104.2° |
| C01 | C08 | C07 | 121.8° | 124.9° |
| C01 | C08 | C12 | 131.3° | 129.1° |
| C08 | C01 | H1 | 107.8° | 109.6° |
| C08 | C01 | H2 | 107.8° | 109.6° |
| C04 | C05 | O06 | 114.1° | 121.6° |
| C04 | C05 | C07 | 127.5° | 116.9° |
| C05 | C04 | H7 | 107.3° | 109.3° |
| C05 | C04 | H8 | 107.3° | 109.4° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H12 | 120.2° | 120.0° |
| C14 | C15 | H13 | 120.1° | 119.9° |
| C15 | C16 | C17 | 122.3° | 120.2° |
| C16 | C15 | H13 | 120.1° | 119.9° |
| C15 | C16 | H14 | 118.9° | 119.9° |
| O23 | S21 | C24 | 109.8° | 110.6° |
| O23 | S21 | N20 | 108.9° | 104.3° |
| C14 | C13 | C12 | 115.8° | 120.1° |
| C14 | C13 | C18 | 121.1° | 119.8° |
| C13 | C14 | H12 | 120.2° | 120.0° |
| C24 | S21 | N20 | 107.3° | 104.4° |
| S21 | C24 | H18 | 109.5° | 109.5° |
| S21 | C24 | H19 | 109.5° | 109.5° |
| S21 | C24 | H20 | 109.5° | 109.5° |
| S21 | N20 | C17 | 127.4° | 120.0° |
| S21 | N20 | H22 | 104.8° | 120.0° |
| C16 | C17 | C18 | 117.8° | 120.0° |
| C16 | C17 | N20 | 118.4° | 120.0° |
| C17 | C16 | H14 | 118.8° | 119.9° |
| C07 | C08 | C12 | 106.9° | 106.0° |
| C08 | C07 | C05 | 118.9° | 121.6° |
| C08 | C07 | C09 | 107.4° | 106.7° |
| C08 | C12 | C13 | 131.9° | 125.6° |
| C08 | C12 | N11 | 106.9° | 108.8° |
| O06 | C05 | C07 | 118.4° | 121.5° |
| C05 | C07 | C09 | 133.7° | 131.8° |
| C12 | C13 | C18 | 123.1° | 120.1° |
| C13 | C12 | N11 | 121.2° | 125.6° |
| C13 | C18 | C17 | 119.4° | 119.7° |
| C13 | C18 | C19 | 119.5° | 120.1° |
| C18 | C17 | N20 | 123.9° | 120.0° |
| C17 | C18 | C19 | 121.1° | 120.1° |
| C17 | N20 | H22 | 104.8° | 120.0° |
| C07 | C09 | N11 | 107.2° | 108.1° |
| C07 | C09 | C10 | 131.6° | 125.9° |
| C12 | N11 | C09 | 111.6° | 110.4° |
| C12 | N11 | H21 | 124.2° | 124.8° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| N11 | C09 | C10 | 121.3° | 126.0° |
| C09 | N11 | H21 | 124.2° | 124.8° |
| C09 | C10 | H9 | 109.5° | 109.4° |
| C09 | C10 | H10 | 109.5° | 109.5° |
| C09 | C10 | H11 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.6° |
| H3 | C02 | H4 | 109.5° | 108.9° |
| H5 | C03 | H6 | 109.5° | 109.3° |
| H7 | C04 | H8 | 109.5° | 109.2° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H18 | C24 | H20 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H3 | 120.4° | 120.6° |
| C03 | C02 | C01 | H4 | 120.4° | 120.6° |
| C02 | C03 | C04 | H5 | 120.3° | 120.2° |
| C02 | C03 | C04 | H6 | 120.4° | 120.1° |
| C03 | C02 | C01 | C08 | 91.1° | 91.0° |
| C02 | C03 | C04 | C05 | 49.8° | 32.9° |
| C03 | C02 | C01 | H1 | 29.8° | 28.7° |
| C03 | C02 | C01 | H2 | 148.0° | 149.2° |
| C03 | C02 | H3 | H4 | 118.7° | 118.9° |
| C02 | C03 | H5 | H6 | 118.9° | 119.8° |
| C02 | C03 | C04 | H7 | 171.1° | 153.1° |
| C02 | C03 | C04 | H8 | 71.4° | 87.4° |
| C01 | C02 | C03 | C04 | 26.9° | 61.6° |
| C02 | C01 | C08 | H1 | 120.9° | 119.7° |
| C02 | C01 | C08 | H2 | 120.9° | 120.0° |
| C02 | C01 | C08 | C07 | 56.7° | 27.6° |
| C02 | C01 | C08 | C12 | 122.9° | 151.7° |
| C02 | C01 | H1 | H2 | 117.1° | 120.5° |
| C01 | C02 | H3 | H4 | 118.7° | 118.9° |
| C01 | C02 | C03 | H5 | 147.2° | 178.2° |
| C01 | C02 | C03 | H6 | 93.5° | 58.5° |
| C03 | C04 | C05 | H7 | 121.2° | 120.2° |
| C03 | C04 | C05 | H8 | 121.2° | 120.3° |
| C03 | C04 | C05 | O06 | 113.8° | 92.1° |
| C03 | C04 | C05 | C07 | 66.2° | 87.9° |
| C04 | C03 | C02 | H3 | 147.3° | 59.1° |
| C04 | C03 | C02 | H4 | 93.5° | 177.9° |
| C04 | C03 | H5 | H6 | 118.9° | 119.8° |
| C03 | C04 | H7 | H8 | 116.2° | 119.6° |
| O22 | S21 | O23 | C24 | 120.4° | 131.6° |
| O22 | S21 | O23 | N20 | 122.4° | 116.7° |
| O22 | S21 | C24 | N20 | 119.1° | 111.6° |
| O22 | S21 | N20 | C17 | 53.1° | 56.1° |
| O22 | S21 | C24 | H18 | 180.0° | 51.6° |
| O22 | S21 | C24 | H19 | 60.0° | 171.6° |
| O22 | S21 | C24 | H20 | 60.0° | 68.4° |
| O22 | S21 | N20 | H22 | 175.5° | 123.9° |
| C01 | C08 | C07 | C12 | 179.7° | 179.5° |
| C01 | C08 | C07 | C05 | 0.6° | 2.9° |
| C01 | C08 | C12 | C13 | 0.4° | 2.0° |
| C01 | C08 | C07 | C09 | 179.9° | 177.7° |
| C01 | C08 | C12 | N11 | 179.6° | 178.1° |
| C08 | C01 | H1 | H2 | 117.1° | 120.3° |
| C08 | C01 | C02 | H3 | 148.5° | 29.6° |
| C08 | C01 | C02 | H4 | 29.3° | 148.5° |
| C04 | C05 | C07 | C08 | 10.2° | 42.4° |
| C04 | C05 | O06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C07 | C09 | 169.1° | 136.9° |
| C05 | C04 | C03 | H5 | 70.5° | 87.3° |
| C05 | C04 | C03 | H6 | 170.2° | 153.0° |
| C05 | C04 | H7 | H8 | 116.2° | 119.6° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C15 | C14 | C13 | C18 | 0.3° | 0.3° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | N20 | 179.9° | 179.9° |
| C16 | C15 | C14 | H12 | 179.8° | 180.0° |
| O23 | S21 | C24 | N20 | 118.2° | 111.6° |
| O23 | S21 | N20 | C17 | 70.4° | 176.1° |
| O23 | S21 | C24 | H18 | 57.2° | 171.6° |
| O23 | S21 | C24 | H19 | 62.8° | 51.6° |
| O23 | S21 | C24 | H20 | 177.2° | 68.4° |
| O23 | S21 | N20 | H22 | 51.9° | 3.9° |
| C14 | C13 | C12 | C08 | 114.3° | 114.7° |
| C14 | C13 | C12 | C18 | 179.6° | 179.6° |
| C14 | C13 | C18 | C17 | 0.3° | 0.6° |
| C14 | C13 | C12 | N11 | 64.7° | 65.3° |
| C14 | C13 | C18 | C19 | 179.8° | 179.7° |
| C13 | C14 | C15 | H13 | 179.8° | 179.9° |
| C24 | S21 | N20 | C17 | 170.8° | 60.0° |
| S21 | C24 | H18 | H19 | 120.0° | 120.0° |
| S21 | C24 | H18 | H20 | 120.0° | 120.0° |
| S21 | C24 | H19 | H20 | 120.0° | 120.0° |
| C24 | S21 | N20 | H22 | 66.8° | 120.0° |
| S21 | N20 | C17 | C16 | 91.4° | 35.5° |
| S21 | N20 | C17 | C18 | 88.5° | 144.2° |
| S21 | N20 | C17 | H22 | 122.4° | 180.0° |
| N20 | S21 | C24 | H18 | 60.9° | 60.0° |
| N20 | S21 | C24 | H19 | 179.1° | 60.1° |
| N20 | S21 | C24 | H20 | 59.1° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.6° |
| C16 | C17 | C18 | N20 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 180.0° | 179.7° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | C17 | N20 | H22 | 146.3° | 144.5° |
| C08 | C07 | C05 | O06 | 169.7° | 137.6° |
| C08 | C07 | C05 | C09 | 179.3° | 179.3° |
| C07 | C08 | C12 | C13 | 179.3° | 178.6° |
| C07 | C08 | C12 | N11 | 0.1° | 1.4° |
| C08 | C07 | C09 | N11 | 0.3° | 1.5° |
| C08 | C07 | C09 | C10 | 179.9° | 178.5° |
| C07 | C08 | C01 | H1 | 64.2° | 92.1° |
| C07 | C08 | C01 | H2 | 177.6° | 147.6° |
| C12 | C08 | C07 | C05 | 179.6° | 177.7° |
| C08 | C12 | C13 | N11 | 179.1° | 180.0° |
| C08 | C12 | C13 | C18 | 65.2° | 64.9° |
| C12 | C08 | C07 | C09 | 0.2° | 1.8° |
| C08 | C12 | N11 | C09 | 0.3° | 0.5° |
| C12 | C08 | C01 | H1 | 116.1° | 88.6° |
| C12 | C08 | C01 | H2 | 2.0° | 31.7° |
| C08 | C12 | N11 | H21 | 179.7° | 179.4° |
| O06 | C05 | C07 | C09 | 11.0° | 43.1° |
| O06 | C05 | C04 | H7 | 7.4° | 28.1° |
| O06 | C05 | C04 | H8 | 124.9° | 147.6° |
| C05 | C07 | C09 | N11 | 179.7° | 177.9° |
| C05 | C07 | C09 | C10 | 0.5° | 2.1° |
| C07 | C05 | C04 | H7 | 172.6° | 151.9° |
| C07 | C05 | C04 | H8 | 55.1° | 32.4° |
| C12 | C13 | C18 | C17 | 179.8° | 179.7° |
| C12 | C13 | C18 | C19 | 0.3° | 0.1° |
| C13 | C12 | N11 | C09 | 179.6° | 179.5° |
| C12 | C13 | C14 | H12 | 0.2° | 0.0° |
| C13 | C12 | N11 | H21 | 0.4° | 0.6° |
| C13 | C18 | C17 | C19 | 179.9° | 179.6° |
| C13 | C18 | C17 | N20 | 180.0° | 179.6° |
| C18 | C13 | C12 | N11 | 115.7° | 115.1° |
| C18 | C13 | C14 | H12 | 179.7° | 179.7° |
| C13 | C18 | C19 | H15 | 90.1° | 89.9° |
| C13 | C18 | C19 | H16 | 149.9° | 150.0° |
| C13 | C18 | C19 | H17 | 29.9° | 30.1° |
| C18 | C17 | C16 | H14 | 180.0° | 179.8° |
| C17 | C18 | C19 | H15 | 90.1° | 89.7° |
| C17 | C18 | C19 | H16 | 29.9° | 30.3° |
| C17 | C18 | C19 | H17 | 149.9° | 150.3° |
| C18 | C17 | N20 | H22 | 33.8° | 35.8° |
| N20 | C17 | C18 | C19 | 0.1° | 0.0° |
| N20 | C17 | C16 | H14 | 0.1° | 0.0° |
| C07 | C09 | N11 | C12 | 0.4° | 0.7° |
| C07 | C09 | N11 | C10 | 179.8° | 180.0° |
| C07 | C09 | C10 | H9 | 90.2° | 90.0° |
| C07 | C09 | C10 | H10 | 149.9° | 150.0° |
| C07 | C09 | C10 | H11 | 29.9° | 30.0° |
| C07 | C09 | N11 | H21 | 179.6° | 179.4° |
| C12 | N11 | C09 | H21 | 180.0° | 179.9° |
| C12 | N11 | C09 | C10 | 179.8° | 179.3° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| N11 | C09 | C10 | H9 | 90.1° | 90.0° |
| N11 | C09 | C10 | H10 | 29.9° | 30.1° |
| N11 | C09 | C10 | H11 | 149.9° | 150.1° |
| C09 | C10 | H9 | H10 | 120.0° | 120.0° |
| C09 | C10 | H9 | H11 | 120.0° | 119.9° |
| C09 | C10 | H10 | H11 | 120.0° | 120.0° |
| C10 | C09 | N11 | H21 | 0.2° | 0.6° |
| H1 | C01 | C02 | H3 | 90.6° | 149.3° |
| H1 | C01 | C02 | H4 | 150.3° | 91.8° |
| H2 | C01 | C02 | H3 | 27.5° | 90.2° |
| H2 | C01 | C02 | H4 | 91.6° | 28.6° |
| H3 | C02 | C03 | H5 | 92.3° | 61.1° |
| H3 | C02 | C03 | H6 | 26.9° | 179.2° |
| H4 | C02 | C03 | H5 | 26.8° | 57.7° |
| H4 | C02 | C03 | H6 | 146.1° | 62.0° |
| H5 | C03 | C04 | H7 | 50.7° | 32.9° |
| H5 | C03 | C04 | H8 | 168.3° | 152.4° |
| H6 | C03 | C04 | H7 | 68.6° | 86.8° |
| H6 | C03 | C04 | H8 | 49.0° | 32.7° |
| H9 | C10 | H10 | H11 | 120.0° | 120.1° |
| H12 | C14 | C15 | H13 | 0.1° | 0.0° |
| H13 | C15 | C16 | H14 | 0.0° | 0.0° |
| H15 | C19 | H16 | H17 | 119.9° | 120.0° |
| H18 | C24 | H19 | H20 | 120.0° | 120.0° |
