A1AUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C21 | sing | 1.80Å | 1.79Å | |
| S02 | O04 | doub | 1.42Å | 1.46Å | |
| S02 | O05 | doub | 1.42Å | 1.47Å | |
| S02 | N08 | sing | 1.66Å | 1.70Å | |
| S02 | C13 | sing | 1.76Å | 1.82Å | |
| O03 | C14 | sing | 1.36Å | 1.40Å | |
| O03 | C19 | sing | 1.43Å | 1.40Å | |
| O06 | C20 | doub | 1.22Å | 1.19Å | |
| O07 | C24 | sing | 1.35Å | 1.40Å | |
| O07 | C26 | sing | 1.43Å | 1.40Å | |
| N08 | C20 | sing | 1.35Å | 1.44Å | |
| N09 | C20 | sing | 1.35Å | 1.45Å | |
| N09 | C22 | sing | 1.39Å | 1.45Å | |
| N10 | C22 | doub | 1.33Å | 1.32Å | Aromatic |
| N10 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
| N11 | C22 | sing | 1.33Å | 1.32Å | Aromatic |
| N11 | C24 | doub | 1.33Å | 1.32Å | Aromatic |
| N12 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C24 | sing | 1.33Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C25 | sing | 1.51Å | 1.53Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C21 | C19 | 111.5° | 109.5° |
| CL01 | C21 | H212 | 109.0° | 109.5° |
| CL01 | C21 | H211 | 109.0° | 109.5° |
| O04 | S02 | O05 | 101.9° | 123.2° |
| O04 | S02 | N08 | 111.0° | 106.4° |
| O04 | S02 | C13 | 110.7° | 106.4° |
| O05 | S02 | N08 | 109.4° | 106.4° |
| O05 | S02 | C13 | 110.5° | 106.4° |
| N08 | S02 | C13 | 112.8° | 107.2° |
| S02 | N08 | C20 | 121.9° | 120.0° |
| S02 | N08 | H081 | 119.1° | 120.0° |
| S02 | C13 | C14 | 121.3° | 120.0° |
| S02 | C13 | C15 | 118.5° | 120.0° |
| C14 | O03 | C19 | 116.8° | 117.0° |
| O03 | C14 | C13 | 120.0° | 120.1° |
| O03 | C14 | C16 | 121.0° | 120.1° |
| O03 | C19 | C21 | 112.1° | 109.4° |
| O03 | C19 | H191 | 108.8° | 109.5° |
| O03 | C19 | H192 | 108.8° | 109.5° |
| O06 | C20 | N08 | 120.8° | 120.0° |
| O06 | C20 | N09 | 123.0° | 120.0° |
| C24 | O07 | C26 | 114.0° | 117.0° |
| O07 | C24 | N11 | 119.9° | 120.0° |
| O07 | C24 | N12 | 120.0° | 120.1° |
| O07 | C26 | H261 | 109.5° | 109.5° |
| O07 | C26 | H262 | 109.5° | 109.5° |
| O07 | C26 | H263 | 109.5° | 109.5° |
| N08 | C20 | N09 | 116.2° | 120.0° |
| C20 | N08 | H081 | 119.0° | 120.0° |
| C20 | N09 | C22 | 124.1° | 120.0° |
| C20 | N09 | H091 | 117.9° | 120.0° |
| N09 | C22 | N10 | 117.9° | 120.1° |
| N09 | C22 | N11 | 121.7° | 120.1° |
| C22 | N09 | H091 | 117.9° | 120.0° |
| C22 | N10 | C23 | 120.1° | 120.1° |
| N10 | C22 | N11 | 120.4° | 119.9° |
| N10 | C23 | N12 | 119.8° | 120.1° |
| N10 | C23 | C25 | 119.5° | 120.0° |
| C22 | N11 | C24 | 119.5° | 119.9° |
| N11 | C24 | N12 | 120.1° | 119.9° |
| C23 | N12 | C24 | 120.1° | 120.1° |
| N12 | C23 | C25 | 120.7° | 119.9° |
| C14 | C13 | C15 | 120.3° | 120.0° |
| C13 | C14 | C16 | 119.1° | 119.9° |
| C13 | C15 | C17 | 120.3° | 120.0° |
| C13 | C15 | H151 | 119.8° | 120.0° |
| C14 | C16 | C18 | 120.6° | 120.0° |
| C14 | C16 | H161 | 119.7° | 120.0° |
| C15 | C17 | C18 | 119.7° | 120.1° |
| C17 | C15 | H151 | 119.9° | 120.0° |
| C15 | C17 | H171 | 120.1° | 119.9° |
| C16 | C18 | C17 | 120.0° | 120.1° |
| C18 | C16 | H161 | 119.7° | 120.0° |
| C16 | C18 | H181 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.1° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C19 | C21 | H212 | 109.0° | 109.4° |
| C19 | C21 | H211 | 109.0° | 109.5° |
| C21 | C19 | H191 | 108.8° | 109.5° |
| C21 | C19 | H192 | 108.8° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.4° |
| C23 | C25 | H252 | 109.5° | 109.4° |
| C23 | C25 | H251 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.4° |
| H253 | C25 | H251 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C21 | C19 | O03 | 38.2° | 67.1° |
| CL01 | C21 | C19 | H212 | 120.3° | 120.0° |
| CL01 | C21 | C19 | H211 | 120.3° | 120.0° |
| CL01 | C21 | H212 | H211 | 119.1° | 120.0° |
| CL01 | C21 | C19 | H191 | 82.2° | 173.0° |
| CL01 | C21 | C19 | H192 | 158.6° | 52.9° |
| O04 | S02 | O05 | N08 | 117.5° | 123.0° |
| O04 | S02 | O05 | C13 | 117.7° | 122.9° |
| O04 | S02 | N08 | C13 | 124.8° | 113.5° |
| O04 | S02 | N08 | C20 | 73.9° | 18.8° |
| O04 | S02 | C13 | C14 | 160.6° | 42.8° |
| O04 | S02 | C13 | C15 | 19.9° | 136.9° |
| O04 | S02 | N08 | H081 | 106.1° | 161.2° |
| O05 | S02 | N08 | C13 | 123.5° | 113.5° |
| O05 | S02 | N08 | C20 | 174.4° | 151.8° |
| O05 | S02 | C13 | C14 | 87.2° | 175.7° |
| O05 | S02 | C13 | C15 | 92.2° | 4.0° |
| O05 | S02 | N08 | H081 | 5.6° | 28.2° |
| S02 | N08 | C20 | O06 | 0.0° | 5.1° |
| S02 | N08 | C20 | H081 | 180.0° | 180.0° |
| S02 | N08 | C20 | N09 | 179.8° | 174.9° |
| N08 | S02 | C13 | C14 | 35.6° | 70.7° |
| N08 | S02 | C13 | C15 | 144.9° | 109.5° |
| S02 | C13 | C14 | O03 | 0.8° | 0.2° |
| C13 | S02 | N08 | C20 | 50.9° | 94.7° |
| S02 | C13 | C14 | C15 | 179.4° | 179.8° |
| S02 | C13 | C14 | C16 | 179.6° | 179.7° |
| S02 | C13 | C15 | C17 | 179.6° | 179.8° |
| S02 | C13 | C15 | H151 | 0.4° | 0.3° |
| C13 | S02 | N08 | H081 | 129.1° | 85.3° |
| O03 | C14 | C13 | C16 | 179.6° | 180.0° |
| O03 | C14 | C13 | C15 | 179.8° | 180.0° |
| O03 | C14 | C16 | C18 | 179.7° | 180.0° |
| C14 | O03 | C19 | C21 | 92.5° | 174.3° |
| O03 | C14 | C16 | H161 | 0.3° | 0.0° |
| C14 | O03 | C19 | H191 | 147.1° | 65.7° |
| C14 | O03 | C19 | H192 | 27.9° | 54.4° |
| C19 | O03 | C14 | C13 | 168.6° | 173.0° |
| C19 | O03 | C14 | C16 | 11.8° | 7.0° |
| O03 | C19 | C21 | H191 | 120.4° | 119.9° |
| O03 | C19 | C21 | H192 | 120.4° | 120.0° |
| O03 | C19 | C21 | H212 | 82.1° | 173.0° |
| O03 | C19 | C21 | H211 | 158.5° | 53.0° |
| O03 | C19 | H191 | H192 | 118.8° | 120.0° |
| O06 | C20 | N08 | N09 | 179.8° | 180.0° |
| O06 | C20 | N09 | C22 | 0.9° | 5.8° |
| O06 | C20 | N08 | H081 | 180.0° | 174.8° |
| O06 | C20 | N09 | H091 | 179.1° | 174.2° |
| O07 | C24 | N11 | C22 | 179.8° | 179.9° |
| O07 | C24 | N11 | N12 | 180.0° | 179.9° |
| O07 | C24 | N12 | C23 | 180.0° | 179.9° |
| C24 | O07 | C26 | H261 | 180.0° | 174.4° |
| C24 | O07 | C26 | H262 | 60.0° | 54.4° |
| C24 | O07 | C26 | H263 | 60.0° | 65.6° |
| C26 | O07 | C24 | N11 | 174.4° | 3.8° |
| C26 | O07 | C24 | N12 | 5.6° | 176.2° |
| O07 | C26 | H261 | H262 | 120.0° | 120.0° |
| O07 | C26 | H261 | H263 | 120.0° | 120.0° |
| O07 | C26 | H262 | H263 | 120.0° | 120.0° |
| N08 | C20 | N09 | C22 | 179.3° | 174.2° |
| N08 | C20 | N09 | H091 | 0.7° | 5.9° |
| C20 | N09 | C22 | H091 | 180.0° | 179.9° |
| C20 | N09 | C22 | N10 | 175.8° | 173.8° |
| C20 | N09 | C22 | N11 | 3.6° | 6.2° |
| N09 | C20 | N08 | H081 | 0.2° | 5.1° |
| N09 | C22 | N10 | N11 | 179.4° | 180.0° |
| N09 | C22 | N10 | C23 | 179.6° | 180.0° |
| N09 | C22 | N11 | C24 | 179.6° | 180.0° |
| N10 | C22 | N11 | C24 | 0.3° | 0.0° |
| C22 | N10 | C23 | N12 | 0.1° | 0.0° |
| C22 | N10 | C23 | C25 | 179.8° | 180.0° |
| N10 | C22 | N09 | H091 | 4.2° | 6.1° |
| C23 | N10 | C22 | N11 | 0.3° | 0.0° |
| N10 | C23 | N12 | C25 | 180.0° | 180.0° |
| N10 | C23 | N12 | C24 | 0.0° | 0.0° |
| N10 | C23 | C25 | H253 | 0.0° | 89.9° |
| N10 | C23 | C25 | H252 | 120.0° | 30.0° |
| N10 | C23 | C25 | H251 | 120.0° | 150.0° |
| C22 | N11 | C24 | N12 | 0.2° | 0.0° |
| N11 | C22 | N09 | H091 | 176.4° | 173.9° |
| N11 | C24 | N12 | C23 | 0.0° | 0.0° |
| N12 | C23 | C25 | H253 | 179.9° | 90.0° |
| N12 | C23 | C25 | H252 | 60.1° | 150.0° |
| N12 | C23 | C25 | H251 | 60.0° | 30.0° |
| C24 | N12 | C23 | C25 | 180.0° | 180.0° |
| C14 | C13 | C15 | C17 | 0.2° | 0.0° |
| C13 | C14 | C16 | C18 | 0.1° | 0.0° |
| C14 | C13 | C15 | H151 | 179.8° | 180.0° |
| C13 | C14 | C16 | H161 | 179.9° | 180.0° |
| C15 | C13 | C14 | C16 | 0.2° | 0.0° |
| C13 | C15 | C17 | H151 | 180.0° | 179.9° |
| C13 | C15 | C17 | C18 | 0.0° | 0.1° |
| C13 | C15 | C17 | H171 | 180.0° | 180.0° |
| C14 | C16 | C18 | H161 | 180.0° | 180.0° |
| C14 | C16 | C18 | C17 | 0.1° | 0.0° |
| C14 | C16 | C18 | H181 | 179.9° | 179.9° |
| C15 | C17 | C18 | C16 | 0.1° | 0.1° |
| C15 | C17 | C18 | H171 | 180.0° | 179.9° |
| C15 | C17 | C18 | H181 | 179.9° | 180.0° |
| C16 | C18 | C17 | H181 | 180.0° | 179.9° |
| C16 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C17 | C15 | H151 | 180.0° | 180.0° |
| C17 | C18 | C16 | H161 | 179.9° | 180.0° |
| C19 | C21 | H212 | H211 | 119.1° | 120.0° |
| C21 | C19 | H191 | H192 | 118.8° | 120.0° |
| C23 | C25 | H253 | H252 | 120.0° | 119.9° |
| C23 | C25 | H253 | H251 | 120.0° | 120.0° |
| C23 | C25 | H252 | H251 | 120.0° | 120.0° |
| H151 | C15 | C17 | H171 | 0.0° | 0.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H212 | C21 | C19 | H191 | 157.5° | 53.0° |
| H212 | C21 | C19 | H192 | 38.3° | 67.1° |
| H211 | C21 | C19 | H191 | 38.1° | 67.0° |
| H211 | C21 | C19 | H192 | 81.1° | 172.9° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H161 | C16 | C18 | H181 | 0.0° | 0.0° |
| H253 | C25 | H252 | H251 | 120.0° | 120.0° |
