CAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C9 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.47Å | 1.36Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.41Å | |
| C18 | N19 | sing | 1.47Å | 1.46Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C20 | N19 | sing | 1.47Å | 1.45Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.43Å | 1.42Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C8 | 120.5° | 120.1° |
| C10 | C11 | C12 | 121.0° | 120.6° |
| C10 | C11 | H11 | 119.5° | 119.7° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C8 | N7 | 134.1° | 132.2° |
| C10 | C8 | C9 | 118.3° | 119.4° |
| C8 | C10 | H10 | 119.7° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.2° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C12 | C11 | H11 | 119.5° | 119.7° |
| N7 | C8 | C9 | 107.6° | 108.4° |
| C8 | N7 | C3 | 109.7° | 110.2° |
| C8 | N7 | H7 | 125.2° | 124.9° |
| C8 | C9 | C13 | 121.4° | 120.0° |
| C8 | C9 | C4 | 107.5° | 106.5° |
| N7 | C3 | C4 | 107.1° | 108.4° |
| N7 | C3 | C2 | 134.7° | 132.3° |
| C3 | N7 | H7 | 125.1° | 124.9° |
| C12 | C13 | C9 | 117.5° | 119.7° |
| C12 | C13 | O14 | 121.4° | 120.1° |
| C13 | C12 | H12 | 119.4° | 119.9° |
| C21 | C20 | N19 | 109.1° | 109.5° |
| C21 | C20 | C22 | 112.4° | 109.5° |
| C21 | C20 | H20 | 107.8° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.4° | 109.5° |
| C13 | C9 | C4 | 131.1° | 133.5° |
| C9 | C13 | O14 | 121.0° | 120.2° |
| C9 | C4 | C3 | 108.2° | 106.4° |
| C9 | C4 | C5 | 130.7° | 133.5° |
| C13 | O14 | C15 | 124.2° | 117.0° |
| C4 | C3 | C2 | 118.1° | 119.3° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.7° | 119.8° |
| C4 | C5 | H5 | 120.6° | 120.1° |
| C2 | C1 | C6 | 121.5° | 120.6° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| O14 | C15 | C16 | 109.2° | 109.5° |
| O14 | C15 | H151 | 109.6° | 109.5° |
| O14 | C15 | H152 | 109.6° | 109.5° |
| N19 | C18 | C16 | 112.3° | 109.5° |
| C18 | N19 | C20 | 121.3° | 111.0° |
| N19 | C18 | H181 | 108.5° | 109.5° |
| N19 | C18 | H182 | 107.9° | 109.5° |
| C18 | N19 | H191 | 105.7° | 111.0° |
| C18 | C16 | C15 | 109.8° | 109.5° |
| C18 | C16 | O17 | 111.0° | 109.5° |
| C18 | C16 | H16 | 108.0° | 109.4° |
| C16 | C18 | H181 | 108.6° | 109.4° |
| C16 | C18 | H182 | 107.9° | 109.4° |
| C15 | C16 | O17 | 108.9° | 109.5° |
| C15 | C16 | H16 | 110.2° | 109.5° |
| C16 | C15 | H151 | 109.6° | 109.4° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| N19 | C20 | C22 | 109.7° | 109.4° |
| C20 | N19 | H191 | 105.7° | 111.0° |
| N19 | C20 | H20 | 110.6° | 109.5° |
| C22 | C20 | H20 | 107.2° | 109.4° |
| C20 | C22 | H221 | 109.5° | 109.5° |
| C20 | C22 | H222 | 109.5° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| C5 | C6 | C1 | 120.7° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| C6 | C1 | H1 | 119.3° | 119.7° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C16 | O17 | H17 | 109.5° | 114.0° |
| O17 | C16 | H16 | 109.0° | 109.5° |
| H181 | C18 | H182 | 111.7° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C8 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C8 | N7 | 180.0° | 180.0° |
| C11 | C10 | C8 | C9 | 0.0° | 0.2° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C8 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C8 | N7 | C9 | 180.0° | 179.8° |
| C10 | C8 | N7 | C3 | 179.9° | 180.0° |
| C10 | C8 | C9 | C13 | 0.0° | 0.6° |
| C10 | C8 | C9 | C4 | 179.9° | 180.0° |
| C8 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C8 | N7 | H7 | 0.1° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C9 | 0.0° | 0.2° |
| C11 | C12 | C13 | O14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C8 | N7 | C3 | H7 | 180.0° | 179.9° |
| N7 | C8 | C9 | C13 | 180.0° | 179.6° |
| N7 | C8 | C9 | C4 | 0.1° | 0.2° |
| C8 | N7 | C3 | C4 | 0.1° | 0.2° |
| C8 | N7 | C3 | C2 | 180.0° | 180.0° |
| N7 | C8 | C10 | H10 | 0.0° | 0.1° |
| C9 | C8 | N7 | C3 | 0.1° | 0.2° |
| C8 | C9 | C13 | C12 | 0.0° | 0.6° |
| C8 | C9 | C13 | C4 | 179.9° | 179.2° |
| C8 | C9 | C13 | O14 | 180.0° | 179.7° |
| C8 | C9 | C4 | C3 | 0.0° | 0.1° |
| C8 | C9 | C4 | C5 | 179.9° | 180.0° |
| C9 | C8 | C10 | H10 | 180.0° | 179.7° |
| C9 | C8 | N7 | H7 | 179.9° | 179.7° |
| N7 | C3 | C4 | C9 | 0.0° | 0.1° |
| N7 | C3 | C4 | C2 | 179.9° | 179.8° |
| N7 | C3 | C4 | C5 | 179.9° | 179.9° |
| N7 | C3 | C2 | C1 | 179.9° | 180.0° |
| N7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C12 | C13 | C9 | O14 | 180.0° | 179.8° |
| C12 | C13 | C9 | C4 | 179.9° | 179.8° |
| C12 | C13 | O14 | C15 | 4.4° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C21 | C20 | N19 | C18 | 57.8° | 155.0° |
| C21 | C20 | N19 | C22 | 123.6° | 120.0° |
| C21 | C20 | N19 | H20 | 118.4° | 120.0° |
| C21 | C20 | C22 | H20 | 118.3° | 120.0° |
| C21 | C20 | N19 | H191 | 177.8° | 31.1° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C20 | C22 | H221 | 153.9° | 60.0° |
| C21 | C20 | C22 | H222 | 86.1° | 180.0° |
| C21 | C20 | C22 | H223 | 33.9° | 60.0° |
| C13 | C9 | C4 | C3 | 179.9° | 179.4° |
| C13 | C9 | C4 | C5 | 0.2° | 0.7° |
| C9 | C13 | O14 | C15 | 175.6° | 179.7° |
| C9 | C13 | C12 | H12 | 180.0° | 179.7° |
| C4 | C9 | C13 | O14 | 0.1° | 0.4° |
| C9 | C4 | C3 | C5 | 179.9° | 179.9° |
| C9 | C4 | C3 | C2 | 179.9° | 179.9° |
| C9 | C4 | C5 | C6 | 179.9° | 179.8° |
| C9 | C4 | C5 | H5 | 0.1° | 0.0° |
| C13 | O14 | C15 | C16 | 179.0° | 180.0° |
| C13 | O14 | C15 | H151 | 61.0° | 60.1° |
| C13 | O14 | C15 | H152 | 58.9° | 60.0° |
| O14 | C13 | C12 | H12 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C4 | C3 | N7 | H7 | 179.9° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | N7 | H7 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| O14 | C15 | C16 | C18 | 55.8° | 175.0° |
| O14 | C15 | C16 | H151 | 120.0° | 120.0° |
| O14 | C15 | C16 | H152 | 120.1° | 120.1° |
| O14 | C15 | C16 | O17 | 177.6° | 65.0° |
| O14 | C15 | C16 | H16 | 63.0° | 55.0° |
| O14 | C15 | H151 | H152 | 120.1° | 120.1° |
| N19 | C18 | C16 | H181 | 120.0° | 120.0° |
| N19 | C18 | C16 | H182 | 118.8° | 120.1° |
| N19 | C18 | C16 | C15 | 163.7° | 180.0° |
| C18 | N19 | C20 | H191 | 120.0° | 123.9° |
| C18 | N19 | C20 | C22 | 178.7° | 85.0° |
| N19 | C18 | C16 | O17 | 43.2° | 60.0° |
| N19 | C18 | C16 | H16 | 76.2° | 60.0° |
| N19 | C18 | H181 | H182 | 118.8° | 120.1° |
| C18 | N19 | C20 | H20 | 60.6° | 34.9° |
| C18 | C16 | C15 | O17 | 121.8° | 120.0° |
| C18 | C16 | C15 | H16 | 118.8° | 120.0° |
| C16 | C18 | N19 | C20 | 149.5° | 180.0° |
| C18 | C16 | O17 | H16 | 118.8° | 120.0° |
| C18 | C16 | O17 | H17 | 125.7° | 60.0° |
| C16 | C18 | H181 | H182 | 118.9° | 119.9° |
| C16 | C18 | N19 | H191 | 29.4° | 56.1° |
| C18 | C16 | C15 | H151 | 175.8° | 55.0° |
| C18 | C16 | C15 | H152 | 64.3° | 65.0° |
| C15 | C16 | O17 | H16 | 120.2° | 120.0° |
| C15 | C16 | O17 | H17 | 113.3° | 60.0° |
| C15 | C16 | C18 | H181 | 76.3° | 60.0° |
| C15 | C16 | C18 | H182 | 44.9° | 60.0° |
| C16 | C15 | H151 | H152 | 120.1° | 119.9° |
| N19 | C20 | C22 | H20 | 120.1° | 120.0° |
| C20 | N19 | C18 | H181 | 29.5° | 60.0° |
| C20 | N19 | C18 | H182 | 91.8° | 60.0° |
| N19 | C20 | C21 | H211 | 8.0° | 60.0° |
| N19 | C20 | C21 | H212 | 112.0° | 180.0° |
| N19 | C20 | C21 | H213 | 128.0° | 60.0° |
| N19 | C20 | C22 | H221 | 84.5° | 60.0° |
| N19 | C20 | C22 | H222 | 35.5° | 60.0° |
| N19 | C20 | C22 | H223 | 155.5° | 180.0° |
| C22 | C20 | N19 | H191 | 58.7° | 151.1° |
| C22 | C20 | C21 | H211 | 113.9° | 60.0° |
| C22 | C20 | C21 | H212 | 126.1° | 60.0° |
| C22 | C20 | C21 | H213 | 6.1° | 180.0° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C20 | C22 | H221 | H223 | 120.0° | 120.0° |
| C20 | C22 | H222 | H223 | 120.0° | 120.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.6° |
| O17 | C16 | C18 | H181 | 163.2° | 60.0° |
| O17 | C16 | C18 | H182 | 75.6° | 180.0° |
| O17 | C16 | C15 | H151 | 62.4° | 175.0° |
| O17 | C16 | C15 | H152 | 57.5° | 55.0° |
| H17 | O17 | C16 | H16 | 6.9° | 180.0° |
| H16 | C16 | C18 | H181 | 43.8° | 180.0° |
| H16 | C16 | C18 | H182 | 165.0° | 60.1° |
| H16 | C16 | C15 | H151 | 57.0° | 65.0° |
| H16 | C16 | C15 | H152 | 176.9° | 175.0° |
| H181 | C18 | N19 | H191 | 90.6° | 176.0° |
| H182 | C18 | N19 | H191 | 148.2° | 63.9° |
| H191 | N19 | C20 | H20 | 59.4° | 89.0° |
| H20 | C20 | C21 | H211 | 128.2° | 180.0° |
| H20 | C20 | C21 | H212 | 8.2° | 60.0° |
| H20 | C20 | C21 | H213 | 111.8° | 60.0° |
| H20 | C20 | C22 | H221 | 35.6° | 180.0° |
| H20 | C20 | C22 | H222 | 155.6° | 60.0° |
| H20 | C20 | C22 | H223 | 84.4° | 60.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 119.9° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
| H2 | C2 | C1 | H1 | 0.1° | 0.1° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
