A1IU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.45Å | |
| O04 | S02 | doub | 1.42Å | 1.43Å | |
| C05 | S02 | sing | 1.76Å | 1.84Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.47Å | 1.43Å | |
| C12 | N11 | sing | 1.35Å | 1.41Å | |
| O13 | C12 | doub | 1.22Å | 1.21Å | |
| N14 | C12 | sing | 1.35Å | 1.42Å | |
| C15 | N14 | sing | 1.39Å | 1.40Å | |
| C16 | C15 | sing | 1.42Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N19 | O18 | sing | 1.21Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.34Å | 1.35Å | Aromatic |
| C20 | C17 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.54Å | 1.53Å | |
| C22 | C21 | sing | 1.54Å | 1.53Å | |
| C23 | C22 | sing | 1.54Å | 1.51Å | |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C24 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N19 | doub | 1.31Å | 1.34Å | Aromatic |
| C20 | C23 | sing | 1.54Å | 1.53Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| S02 | F1 | sing | 1.61Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | O04 | 98.1° | 123.2° |
| O03 | S02 | C05 | 104.4° | 106.4° |
| O03 | S02 | F1 | 115.2° | 106.4° |
| O04 | S02 | C05 | 104.5° | 106.4° |
| O04 | S02 | F1 | 118.7° | 106.4° |
| S02 | C05 | C06 | 125.0° | 120.0° |
| S02 | C05 | C24 | 115.8° | 120.0° |
| C05 | S02 | F1 | 113.8° | 107.2° |
| C05 | C06 | C07 | 119.7° | 120.0° |
| C06 | C05 | C24 | 119.2° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.9° | 120.0° |
| C07 | C06 | H061 | 120.2° | 120.0° |
| C06 | C07 | H071 | 119.5° | 120.0° |
| C07 | C08 | C09 | 118.7° | 120.0° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | H081 | 120.7° | 120.0° |
| C08 | C09 | C10 | 123.4° | 120.0° |
| C08 | C09 | C24 | 120.6° | 120.0° |
| C09 | C08 | H081 | 120.7° | 120.0° |
| C10 | N11 | C12 | 119.0° | 120.0° |
| N11 | C10 | C09 | 107.4° | 109.5° |
| N11 | C10 | H102 | 110.0° | 109.5° |
| N11 | C10 | H101 | 110.0° | 109.5° |
| C10 | N11 | H111 | 120.5° | 120.0° |
| N11 | C12 | O13 | 123.8° | 120.0° |
| N11 | C12 | N14 | 112.4° | 120.0° |
| C12 | N11 | H111 | 120.5° | 120.0° |
| O13 | C12 | N14 | 123.8° | 120.1° |
| C12 | N14 | C15 | 123.2° | 120.0° |
| C12 | N14 | H141 | 118.4° | 120.0° |
| N14 | C15 | C16 | 128.5° | 126.9° |
| N14 | C15 | N19 | 118.3° | 126.9° |
| C15 | N14 | H141 | 118.4° | 120.0° |
| C15 | C16 | C17 | 103.0° | 104.0° |
| C16 | C15 | N19 | 112.9° | 106.2° |
| C15 | C16 | H161 | 128.5° | 128.0° |
| C16 | C17 | O18 | 110.3° | 106.6° |
| C16 | C17 | C20 | 131.1° | 126.7° |
| C17 | C16 | H161 | 128.5° | 128.0° |
| N19 | O18 | C17 | 108.8° | 111.8° |
| O18 | N19 | C15 | 104.8° | 111.5° |
| O18 | C17 | C20 | 118.3° | 126.7° |
| C17 | C20 | C21 | 114.9° | 113.6° |
| C17 | C20 | C23 | 117.1° | 113.6° |
| C17 | C20 | H201 | 111.6° | 112.9° |
| C20 | C21 | C22 | 88.4° | 87.1° |
| C21 | C20 | C23 | 88.9° | 87.1° |
| C21 | C20 | H201 | 111.2° | 113.7° |
| C20 | C21 | H211 | 114.4° | 113.6° |
| C20 | C21 | H212 | 114.5° | 113.6° |
| C21 | C22 | C23 | 89.7° | 87.1° |
| C22 | C21 | H211 | 114.4° | 113.6° |
| C22 | C21 | H212 | 114.5° | 113.7° |
| C21 | C22 | H221 | 114.2° | 113.6° |
| C21 | C22 | H222 | 114.2° | 113.6° |
| C22 | C23 | C20 | 89.5° | 87.1° |
| C23 | C22 | H221 | 114.1° | 113.6° |
| C23 | C22 | H222 | 114.1° | 113.6° |
| C22 | C23 | H232 | 114.2° | 113.6° |
| C22 | C23 | H231 | 114.2° | 113.6° |
| C10 | C09 | C24 | 116.1° | 120.0° |
| C09 | C10 | H102 | 110.0° | 109.5° |
| C09 | C10 | H101 | 110.0° | 109.4° |
| C09 | C24 | C05 | 121.0° | 120.0° |
| C09 | C24 | H241 | 119.5° | 120.0° |
| C05 | C24 | H241 | 119.6° | 120.0° |
| C23 | C20 | H201 | 111.2° | 113.6° |
| C20 | C23 | H232 | 114.2° | 113.6° |
| C20 | C23 | H231 | 114.2° | 113.6° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 112.8° |
| H221 | C22 | H222 | 109.5° | 112.9° |
| H232 | C23 | H231 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | O04 | C05 | 107.3° | 122.9° |
| O03 | S02 | O04 | F1 | 124.7° | 123.0° |
| O03 | S02 | C05 | F1 | 126.5° | 113.5° |
| O03 | S02 | C05 | C06 | 124.0° | 90.0° |
| O03 | S02 | C05 | C24 | 55.3° | 90.0° |
| O04 | S02 | C05 | F1 | 131.0° | 113.5° |
| O04 | S02 | C05 | C06 | 21.5° | 42.9° |
| O04 | S02 | C05 | C24 | 157.8° | 137.1° |
| S02 | C05 | C06 | C24 | 179.2° | 180.0° |
| S02 | C05 | C06 | C07 | 177.7° | 180.0° |
| S02 | C05 | C24 | C09 | 177.7° | 180.0° |
| S02 | C05 | C24 | H241 | 2.3° | 0.3° |
| S02 | C05 | C06 | H061 | 2.3° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.9° | 0.0° |
| C06 | C05 | C24 | C09 | 3.0° | 0.0° |
| C06 | C05 | C24 | H241 | 177.0° | 179.7° |
| C05 | C06 | C07 | H071 | 178.1° | 180.0° |
| C06 | C05 | S02 | F1 | 109.5° | 156.4° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.1° |
| C07 | C06 | C05 | C24 | 3.1° | 0.0° |
| C06 | C07 | C08 | H081 | 179.4° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 179.8° | 179.8° |
| C07 | C08 | C09 | C24 | 0.5° | 0.1° |
| C08 | C07 | C06 | H061 | 178.1° | 179.9° |
| C08 | C09 | C10 | N11 | 93.6° | 90.3° |
| C08 | C09 | C10 | C24 | 179.6° | 179.7° |
| C08 | C09 | C24 | C05 | 1.8° | 0.0° |
| C08 | C09 | C10 | H102 | 146.7° | 29.7° |
| C08 | C09 | C10 | H101 | 26.1° | 149.7° |
| C08 | C09 | C24 | H241 | 178.2° | 179.7° |
| C09 | C08 | C07 | H071 | 179.3° | 180.0° |
| C10 | N11 | C12 | H111 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 1.0° | 0.0° |
| C10 | N11 | C12 | N14 | 178.9° | 180.0° |
| N11 | C10 | C09 | H102 | 119.7° | 120.0° |
| N11 | C10 | C09 | H101 | 119.7° | 120.0° |
| N11 | C10 | C09 | C24 | 86.0° | 90.0° |
| N11 | C10 | H102 | H101 | 121.0° | 120.0° |
| N11 | C12 | O13 | N14 | 179.9° | 179.9° |
| N11 | C12 | N14 | C15 | 175.1° | 180.0° |
| C12 | N11 | C10 | C09 | 120.4° | 180.0° |
| C12 | N11 | C10 | H102 | 119.9° | 60.0° |
| C12 | N11 | C10 | H101 | 0.8° | 60.0° |
| N11 | C12 | N14 | H141 | 4.9° | 0.1° |
| O13 | C12 | N14 | C15 | 5.0° | 0.1° |
| O13 | C12 | N11 | H111 | 179.0° | 180.0° |
| O13 | C12 | N14 | H141 | 175.0° | 180.0° |
| C12 | N14 | C15 | H141 | 180.0° | 179.9° |
| C12 | N14 | C15 | C16 | 5.3° | 0.3° |
| C12 | N14 | C15 | N19 | 167.7° | 179.9° |
| N14 | C12 | N11 | H111 | 1.1° | 0.0° |
| N14 | C15 | C16 | N19 | 173.3° | 179.7° |
| N14 | C15 | C16 | C17 | 178.2° | 180.0° |
| N14 | C15 | N19 | O18 | 176.5° | 180.0° |
| N14 | C15 | C16 | H161 | 1.8° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | N19 | O18 | 2.5° | 0.3° |
| C15 | C16 | C17 | O18 | 5.5° | 0.2° |
| C15 | C16 | C17 | C20 | 178.9° | 180.0° |
| C16 | C15 | N14 | H141 | 174.7° | 179.7° |
| C16 | C17 | O18 | N19 | 4.4° | 0.0° |
| C16 | C17 | O18 | C20 | 174.3° | 179.8° |
| C16 | C17 | C20 | C21 | 139.7° | 142.5° |
| C17 | C16 | C15 | N19 | 4.9° | 0.3° |
| C16 | C17 | C20 | C23 | 117.9° | 120.0° |
| C16 | C17 | C20 | H201 | 12.0° | 11.2° |
| N19 | O18 | C17 | C20 | 178.7° | 179.8° |
| O18 | C17 | C20 | C21 | 47.4° | 37.7° |
| C17 | O18 | N19 | C15 | 1.1° | 0.2° |
| O18 | C17 | C20 | C23 | 55.1° | 59.8° |
| O18 | C17 | C20 | H201 | 175.1° | 169.0° |
| O18 | C17 | C16 | H161 | 174.5° | 179.8° |
| C17 | C20 | C21 | C23 | 119.6° | 114.5° |
| C17 | C20 | C21 | H201 | 128.0° | 130.9° |
| C17 | C20 | C21 | C22 | 105.7° | 89.1° |
| C17 | C20 | C23 | C22 | 103.5° | 89.1° |
| C17 | C20 | C23 | H201 | 130.0° | 130.8° |
| C17 | C20 | C21 | H211 | 138.1° | 156.3° |
| C17 | C20 | C21 | H212 | 10.6° | 25.6° |
| C20 | C17 | C16 | H161 | 1.1° | 0.0° |
| C17 | C20 | C23 | H232 | 140.1° | 25.5° |
| C17 | C20 | C23 | H231 | 12.9° | 156.4° |
| C20 | C21 | C22 | H211 | 116.2° | 114.6° |
| C20 | C21 | C22 | H212 | 116.3° | 114.6° |
| C20 | C21 | C22 | C23 | 14.1° | 25.4° |
| C21 | C20 | C23 | H201 | 112.4° | 114.6° |
| C20 | C21 | H211 | H212 | 130.1° | 131.2° |
| C20 | C21 | C22 | H221 | 130.6° | 139.9° |
| C20 | C21 | C22 | H222 | 102.4° | 89.2° |
| C21 | C20 | C23 | H232 | 102.3° | 140.0° |
| C21 | C20 | C23 | H231 | 130.6° | 89.1° |
| C21 | C22 | C23 | H221 | 116.5° | 114.6° |
| C21 | C22 | C23 | H222 | 116.5° | 114.6° |
| C22 | C21 | C20 | H201 | 126.4° | 140.0° |
| C22 | C21 | H211 | H212 | 130.0° | 131.3° |
| C21 | C22 | H221 | H222 | 129.4° | 131.3° |
| C21 | C22 | C23 | H232 | 102.3° | 140.0° |
| C21 | C22 | C23 | H231 | 130.6° | 89.1° |
| C22 | C23 | C20 | H232 | 116.5° | 114.6° |
| C22 | C23 | C20 | H231 | 116.4° | 114.5° |
| C22 | C23 | C20 | H201 | 126.5° | 140.0° |
| C23 | C22 | C21 | H211 | 102.1° | 89.2° |
| C23 | C22 | C21 | H212 | 130.4° | 140.0° |
| C23 | C22 | H221 | H222 | 129.3° | 131.2° |
| C22 | C23 | H232 | H231 | 129.5° | 131.2° |
| C10 | C09 | C24 | C05 | 178.6° | 179.7° |
| C09 | C10 | H102 | H101 | 120.9° | 120.0° |
| C10 | C09 | C24 | H241 | 1.4° | 0.0° |
| C10 | C09 | C08 | H081 | 0.2° | 0.3° |
| C09 | C10 | N11 | H111 | 59.6° | 0.0° |
| C09 | C24 | C05 | H241 | 180.0° | 179.7° |
| C24 | C09 | C10 | H102 | 33.7° | 150.0° |
| C24 | C09 | C10 | H101 | 154.3° | 30.0° |
| C24 | C09 | C08 | H081 | 179.5° | 180.0° |
| C24 | C05 | C06 | H061 | 177.0° | 180.0° |
| C24 | C05 | S02 | F1 | 71.2° | 23.5° |
| N19 | C15 | C16 | H161 | 175.1° | 179.7° |
| N19 | C15 | N14 | H141 | 12.3° | 0.0° |
| C23 | C20 | C21 | H211 | 102.3° | 89.2° |
| C23 | C20 | C21 | H212 | 130.2° | 140.1° |
| C20 | C23 | C22 | H221 | 130.7° | 140.0° |
| C20 | C23 | C22 | H222 | 102.3° | 89.2° |
| C20 | C23 | H232 | H231 | 129.5° | 131.2° |
| H102 | C10 | N11 | H111 | 60.1° | 120.0° |
| H101 | C10 | N11 | H111 | 179.2° | 120.0° |
| H201 | C20 | C21 | H211 | 10.1° | 25.4° |
| H201 | C20 | C21 | H212 | 117.4° | 105.4° |
| H201 | C20 | C23 | H232 | 10.1° | 105.4° |
| H201 | C20 | C23 | H231 | 117.1° | 25.5° |
| H211 | C21 | C22 | H221 | 14.4° | 25.3° |
| H211 | C21 | C22 | H222 | 141.4° | 156.3° |
| H212 | C21 | C22 | H221 | 113.1° | 105.5° |
| H212 | C21 | C22 | H222 | 13.9° | 25.4° |
| H221 | C22 | C23 | H232 | 14.3° | 105.4° |
| H221 | C22 | C23 | H231 | 112.8° | 25.5° |
| H222 | C22 | C23 | H232 | 141.2° | 25.4° |
| H222 | C22 | C23 | H231 | 14.1° | 156.4° |
| H061 | C06 | C07 | H071 | 1.9° | 0.0° |
| H071 | C07 | C08 | H081 | 0.7° | 0.1° |
