A1IQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | O01 | sing | 1.42Å | 1.42Å | |
| C03 | N02 | sing | 1.35Å | 1.48Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.48Å | 1.53Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.47Å | 1.40Å | |
| N12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.44Å | Aromatic |
| N19 | C18 | sing | 1.37Å | 1.44Å | Aromatic |
| C20 | N19 | doub | 1.33Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.45Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C23 | doub | 1.40Å | 1.46Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| N19 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C03 | 125.3° | 120.0° |
| N02 | O01 | H011 | 109.5° | 114.0° |
| O01 | N02 | H021 | 117.4° | 120.0° |
| N02 | C03 | O04 | 125.5° | 120.0° |
| N02 | C03 | C05 | 114.8° | 120.0° |
| C03 | N02 | H021 | 117.4° | 120.0° |
| O04 | C03 | C05 | 119.6° | 120.0° |
| C03 | C05 | C06 | 117.9° | 120.0° |
| C03 | C05 | C10 | 121.3° | 119.9° |
| C05 | C06 | C07 | 118.7° | 120.0° |
| C06 | C05 | C10 | 120.7° | 120.0° |
| C05 | C06 | H061 | 120.6° | 120.0° |
| C06 | C07 | C08 | 121.5° | 120.0° |
| C07 | C06 | H061 | 120.6° | 120.0° |
| C06 | C07 | H071 | 119.2° | 120.0° |
| C07 | C08 | C09 | 118.7° | 119.9° |
| C07 | C08 | C11 | 117.6° | 120.1° |
| C08 | C07 | H071 | 119.3° | 120.0° |
| C10 | C09 | C08 | 120.2° | 120.0° |
| C09 | C10 | C05 | 119.9° | 120.0° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | H101 | 120.1° | 120.1° |
| C09 | C08 | C11 | 122.9° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C08 | C11 | N12 | 112.5° | 119.9° |
| C08 | C11 | C23 | 126.6° | 119.9° |
| C11 | N12 | C13 | 121.0° | 119.6° |
| N12 | C11 | C23 | 120.4° | 120.2° |
| C11 | N12 | H121 | 119.5° | 120.2° |
| N12 | C13 | C14 | 117.6° | 120.4° |
| N12 | C13 | C18 | 119.4° | 119.8° |
| C13 | N12 | H121 | 119.5° | 120.2° |
| C13 | C14 | C15 | 117.1° | 119.9° |
| C14 | C13 | C18 | 123.0° | 119.8° |
| C13 | C14 | H141 | 121.4° | 120.0° |
| C14 | C15 | C16 | 122.5° | 120.4° |
| C15 | C14 | H141 | 121.4° | 120.1° |
| C14 | C15 | H151 | 118.8° | 119.7° |
| C15 | C16 | C17 | 119.3° | 120.4° |
| C16 | C15 | H151 | 118.8° | 119.8° |
| C15 | C16 | H161 | 120.4° | 119.8° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C17 | C16 | H161 | 120.4° | 119.8° |
| C16 | C17 | H171 | 119.8° | 120.1° |
| C17 | C18 | N19 | 121.1° | 120.3° |
| C17 | C18 | C13 | 117.7° | 119.7° |
| C18 | C17 | H171 | 119.8° | 120.1° |
| C18 | N19 | C20 | 131.2° | 131.0° |
| N19 | C18 | C13 | 121.2° | 120.0° |
| C18 | N19 | C23 | 119.0° | 119.8° |
| N19 | C20 | C21 | 108.1° | 109.2° |
| C20 | N19 | C23 | 109.7° | 109.2° |
| N19 | C20 | H201 | 126.0° | 125.4° |
| C20 | C21 | C22 | 107.5° | 107.2° |
| C21 | C20 | H201 | 126.0° | 125.4° |
| C20 | C21 | H211 | 126.2° | 126.3° |
| C21 | C22 | C23 | 106.5° | 106.5° |
| C22 | C21 | H211 | 126.2° | 126.4° |
| C21 | C22 | H221 | 126.7° | 126.7° |
| C22 | C23 | C11 | 133.0° | 131.6° |
| C22 | C23 | N19 | 108.1° | 107.8° |
| C23 | C22 | H221 | 126.8° | 126.8° |
| C05 | C10 | H101 | 120.1° | 120.0° |
| C11 | C23 | N19 | 118.8° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | H021 | 180.0° | 180.0° |
| O01 | N02 | C03 | O04 | 3.1° | 0.0° |
| O01 | N02 | C03 | C05 | 179.4° | 180.0° |
| N02 | C03 | O04 | C05 | 176.2° | 180.0° |
| N02 | C03 | C05 | C06 | 121.4° | 0.3° |
| N02 | C03 | C05 | C10 | 55.0° | 180.0° |
| C03 | N02 | O01 | H011 | 1.3° | 180.0° |
| O04 | C03 | C05 | C06 | 55.2° | 179.7° |
| O04 | C03 | C05 | C10 | 128.4° | 0.1° |
| O04 | C03 | N02 | H021 | 176.9° | 180.0° |
| C03 | C05 | C06 | C10 | 176.4° | 179.6° |
| C03 | C05 | C06 | C07 | 177.9° | 180.0° |
| C03 | C05 | C10 | C09 | 179.2° | 179.7° |
| C05 | C03 | N02 | H021 | 0.5° | 0.0° |
| C03 | C05 | C06 | H061 | 2.1° | 0.1° |
| C03 | C05 | C10 | H101 | 0.8° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 3.0° | 0.1° |
| C06 | C05 | C10 | C09 | 2.9° | 0.6° |
| C05 | C06 | C07 | H071 | 177.0° | 179.9° |
| C06 | C05 | C10 | H101 | 177.1° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 6.0° | 0.0° |
| C06 | C07 | C08 | C11 | 175.7° | 180.0° |
| C07 | C06 | C05 | C10 | 1.5° | 0.4° |
| C07 | C08 | C09 | C10 | 4.6° | 0.3° |
| C07 | C08 | C09 | C11 | 169.1° | 180.0° |
| C07 | C08 | C11 | N12 | 130.7° | 47.3° |
| C07 | C08 | C11 | C23 | 41.0° | 132.8° |
| C08 | C07 | C06 | H061 | 177.0° | 180.0° |
| C07 | C08 | C09 | H091 | 175.4° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.8° |
| C10 | C09 | C08 | C11 | 173.7° | 179.7° |
| C09 | C10 | C05 | H101 | 180.0° | 179.7° |
| C09 | C08 | C11 | N12 | 38.5° | 132.6° |
| C08 | C09 | C10 | C05 | 0.2° | 0.6° |
| C09 | C08 | C11 | C23 | 149.8° | 47.2° |
| C09 | C08 | C07 | H071 | 174.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.8° | 179.8° |
| C08 | C11 | N12 | C23 | 172.3° | 179.8° |
| C08 | C11 | N12 | C13 | 175.7° | 180.0° |
| C08 | C11 | C23 | C22 | 7.6° | 0.5° |
| C08 | C11 | C23 | N19 | 174.5° | 179.7° |
| C11 | C08 | C07 | H071 | 4.3° | 0.0° |
| C11 | C08 | C09 | H091 | 6.3° | 0.1° |
| C08 | C11 | N12 | H121 | 4.3° | 0.1° |
| C11 | N12 | C13 | H121 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 178.5° | 179.9° |
| N12 | C11 | C23 | C22 | 178.7° | 179.6° |
| C11 | N12 | C13 | C18 | 2.2° | 0.1° |
| N12 | C11 | C23 | N19 | 3.4° | 0.5° |
| N12 | C13 | C14 | C18 | 179.3° | 180.0° |
| N12 | C13 | C14 | C15 | 179.4° | 180.0° |
| N12 | C13 | C18 | C17 | 179.8° | 180.0° |
| N12 | C13 | C18 | N19 | 0.9° | 0.0° |
| C13 | N12 | C11 | C23 | 3.4° | 0.2° |
| N12 | C13 | C14 | H141 | 0.6° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C14 | C13 | C18 | N19 | 179.8° | 180.0° |
| C14 | C13 | N12 | H121 | 1.5° | 0.0° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C16 | C17 | H171 | 179.7° | 179.9° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 179.9° | 179.9° |
| C16 | C17 | C18 | C13 | 0.6° | 0.0° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C17 | C18 | N19 | C13 | 179.3° | 180.0° |
| C17 | C18 | N19 | C20 | 1.1° | 0.0° |
| C17 | C18 | N19 | C23 | 179.8° | 179.7° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C18 | N19 | C20 | C23 | 178.8° | 179.7° |
| C18 | N19 | C20 | C21 | 179.9° | 180.0° |
| C18 | N19 | C23 | C22 | 179.5° | 179.9° |
| C18 | N19 | C23 | C11 | 2.1° | 0.5° |
| N19 | C18 | C17 | H171 | 0.1° | 0.1° |
| C18 | N19 | C20 | H201 | 0.1° | 0.0° |
| N19 | C20 | C21 | H201 | 180.0° | 180.0° |
| N19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C20 | N19 | C23 | C22 | 0.6° | 0.4° |
| C20 | N19 | C23 | C11 | 179.0° | 179.7° |
| C20 | N19 | C18 | C13 | 179.6° | 180.0° |
| N19 | C20 | C21 | H211 | 178.8° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.2° |
| C21 | C20 | N19 | C23 | 1.1° | 0.3° |
| C20 | C21 | C22 | H221 | 179.1° | 179.9° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C11 | 177.9° | 179.6° |
| C21 | C22 | C23 | N19 | 0.2° | 0.4° |
| C22 | C21 | C20 | H201 | 178.8° | 179.9° |
| C22 | C23 | C11 | N19 | 177.9° | 179.1° |
| C23 | C22 | C21 | H211 | 179.1° | 179.8° |
| C10 | C05 | C06 | H061 | 178.5° | 179.7° |
| C05 | C10 | C09 | H091 | 179.8° | 179.7° |
| C23 | C11 | N12 | H121 | 176.6° | 179.7° |
| C11 | C23 | C22 | H221 | 2.1° | 0.5° |
| C13 | C18 | N19 | C23 | 0.9° | 0.3° |
| C18 | C13 | N12 | H121 | 177.8° | 180.0° |
| C18 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C18 | C17 | H171 | 179.5° | 180.0° |
| C23 | N19 | C20 | H201 | 178.9° | 179.7° |
| N19 | C23 | C22 | H221 | 179.8° | 179.7° |
| H011 | O01 | N02 | H021 | 178.7° | 0.0° |
| H061 | C06 | C07 | H071 | 3.0° | 0.0° |
| H091 | C09 | C10 | H101 | 0.2° | 0.0° |
| H141 | C14 | C15 | H151 | 0.2° | 0.1° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 0.3° | 0.0° |
| H201 | C20 | C21 | H211 | 1.2° | 0.1° |
| H211 | C21 | C22 | H221 | 0.9° | 0.1° |






