RUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.26Å | |
| C14 | C12 | sing | 1.48Å | 1.56Å | |
| C14 | O15 | sing | 1.35Å | 1.26Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.57Å | |
| C07 | N06 | sing | 1.47Å | 1.45Å | |
| C17 | N06 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.51Å | 1.56Å | |
| N06 | C05 | sing | 1.47Å | 1.51Å | |
| C18 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| C23 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C05 | sing | 1.51Å | 1.55Å | |
| C03 | N02 | sing | 1.35Å | 1.50Å | |
| O01 | N02 | sing | 1.42Å | 1.45Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.55Å | |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.27Å | |
| C24 | O26 | sing | 1.35Å | 1.27Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| O26 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | C12 | 119.9° | 120.0° |
| O16 | C14 | O15 | 120.0° | 120.0° |
| C12 | C14 | O15 | 120.0° | 120.0° |
| C14 | C12 | C11 | 120.0° | 120.1° |
| C14 | C12 | C13 | 119.8° | 120.2° |
| C14 | O15 | H2 | 109.5° | 117.0° |
| C11 | C12 | C13 | 120.1° | 119.7° |
| C12 | C11 | C10 | 120.0° | 119.8° |
| C12 | C11 | H111 | 120.0° | 120.1° |
| C12 | C13 | C08 | 120.0° | 119.9° |
| C12 | C13 | H131 | 120.0° | 120.1° |
| C11 | C10 | C09 | 120.0° | 120.2° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 120.0° | 120.1° |
| C13 | C08 | C09 | 120.1° | 120.1° |
| C13 | C08 | C07 | 119.5° | 119.9° |
| C08 | C13 | H131 | 120.0° | 120.0° |
| C10 | C09 | C08 | 119.8° | 120.3° |
| C10 | C09 | H091 | 120.1° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.4° | 120.0° |
| C08 | C09 | H091 | 120.1° | 119.8° |
| C08 | C07 | N06 | 108.8° | 109.5° |
| C08 | C07 | H071 | 109.6° | 109.5° |
| C08 | C07 | H072 | 109.6° | 109.5° |
| C07 | N06 | C17 | 114.9° | 111.0° |
| C07 | N06 | C05 | 120.0° | 111.0° |
| N06 | C07 | H071 | 109.6° | 109.5° |
| N06 | C07 | H072 | 109.6° | 109.4° |
| N06 | C17 | C18 | 114.8° | 109.5° |
| C17 | N06 | C05 | 121.1° | 111.0° |
| N06 | C17 | H172 | 108.1° | 109.5° |
| N06 | C17 | H171 | 108.1° | 109.4° |
| C17 | C18 | C23 | 120.6° | 120.0° |
| C17 | C18 | C19 | 119.5° | 119.9° |
| C18 | C17 | H172 | 108.1° | 109.5° |
| C18 | C17 | H171 | 108.1° | 109.5° |
| N06 | C05 | C03 | 113.8° | 109.5° |
| N06 | C05 | H052 | 108.4° | 109.5° |
| N06 | C05 | H051 | 108.4° | 109.5° |
| C23 | C18 | C19 | 120.0° | 120.1° |
| C18 | C23 | C22 | 119.9° | 119.9° |
| C18 | C23 | H231 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.3° |
| C18 | C19 | H191 | 120.0° | 119.9° |
| O04 | C03 | C05 | 120.0° | 120.0° |
| O04 | C03 | N02 | 120.1° | 120.0° |
| C23 | C22 | C24 | 121.0° | 120.2° |
| C23 | C22 | C21 | 119.7° | 119.7° |
| C22 | C23 | H231 | 120.1° | 120.1° |
| C05 | C03 | N02 | 119.9° | 119.9° |
| C03 | C05 | H052 | 108.4° | 109.4° |
| C03 | C05 | H051 | 108.4° | 109.5° |
| C03 | N02 | O01 | 120.4° | 120.0° |
| C03 | N02 | H021 | 119.8° | 120.1° |
| O01 | N02 | H021 | 119.8° | 120.0° |
| N02 | O01 | H011 | 109.5° | 114.0° |
| C19 | C20 | C21 | 120.0° | 120.2° |
| C20 | C19 | H191 | 120.0° | 119.8° |
| C19 | C20 | H201 | 120.0° | 119.9° |
| C24 | C22 | C21 | 119.3° | 120.1° |
| C22 | C24 | O25 | 120.2° | 120.0° |
| C22 | C24 | O26 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.4° | 119.8° |
| C22 | C21 | H211 | 119.8° | 120.1° |
| O25 | C24 | O26 | 119.6° | 120.0° |
| C24 | O26 | H3 | 109.5° | 117.0° |
| C21 | C20 | H201 | 120.0° | 119.9° |
| C20 | C21 | H211 | 119.8° | 120.1° |
| H052 | C05 | H051 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | C12 | O15 | 179.9° | 180.0° |
| O16 | C14 | C12 | C11 | 128.7° | 180.0° |
| O16 | C14 | C12 | C13 | 51.4° | 0.2° |
| O16 | C14 | O15 | H2 | 0.0° | 0.1° |
| C14 | C12 | C11 | C13 | 179.8° | 179.8° |
| C14 | C12 | C11 | C10 | 180.0° | 180.0° |
| C14 | C12 | C13 | C08 | 180.0° | 179.7° |
| C14 | C12 | C11 | H111 | 0.0° | 0.1° |
| C14 | C12 | C13 | H131 | 0.0° | 0.2° |
| C12 | C14 | O15 | H2 | 179.8° | 179.9° |
| O15 | C14 | C12 | C11 | 51.4° | 0.1° |
| O15 | C14 | C12 | C13 | 128.4° | 179.8° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.2° | 0.4° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C12 | C13 | C08 | H131 | 180.0° | 179.5° |
| C12 | C13 | C08 | C09 | 0.1° | 0.4° |
| C12 | C13 | C08 | C07 | 179.8° | 179.8° |
| C13 | C12 | C11 | H111 | 179.9° | 179.8° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C11 | C10 | C09 | H091 | 180.0° | 180.0° |
| C13 | C08 | C09 | C10 | 0.1° | 0.2° |
| C13 | C08 | C09 | C07 | 179.7° | 179.8° |
| C13 | C08 | C07 | N06 | 67.6° | 90.3° |
| C13 | C08 | C07 | H071 | 52.3° | 29.8° |
| C13 | C08 | C07 | H072 | 172.5° | 149.8° |
| C13 | C08 | C09 | H091 | 179.9° | 179.8° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 179.7° | 180.0° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 112.1° | 89.9° |
| C09 | C08 | C07 | H071 | 128.0° | 150.0° |
| C09 | C08 | C07 | H072 | 7.8° | 30.1° |
| C08 | C09 | C10 | H101 | 180.0° | 179.9° |
| C09 | C08 | C13 | H131 | 179.9° | 179.9° |
| C08 | C07 | N06 | H071 | 119.9° | 120.1° |
| C08 | C07 | N06 | H072 | 119.9° | 120.0° |
| C08 | C07 | N06 | C17 | 99.0° | 170.0° |
| C08 | C07 | N06 | C05 | 103.4° | 66.0° |
| C08 | C07 | H071 | H072 | 120.3° | 120.0° |
| C07 | C08 | C09 | H091 | 0.2° | 0.0° |
| C07 | C08 | C13 | H131 | 0.2° | 0.2° |
| C07 | N06 | C17 | C05 | 157.3° | 124.0° |
| C07 | N06 | C17 | C18 | 177.9° | 75.7° |
| C07 | N06 | C05 | C03 | 29.7° | 165.0° |
| C07 | N06 | C05 | H052 | 90.9° | 45.1° |
| C07 | N06 | C05 | H051 | 150.4° | 74.9° |
| N06 | C07 | H071 | H072 | 120.3° | 119.9° |
| C07 | N06 | C17 | H172 | 61.3° | 164.3° |
| C07 | N06 | C17 | H171 | 57.1° | 44.3° |
| N06 | C17 | C18 | H172 | 120.8° | 120.0° |
| N06 | C17 | C18 | H171 | 120.8° | 120.0° |
| N06 | C17 | C18 | C23 | 106.9° | 95.4° |
| N06 | C17 | C18 | C19 | 73.2° | 84.3° |
| C17 | N06 | C05 | C03 | 126.5° | 71.0° |
| C17 | N06 | C05 | H052 | 112.9° | 169.1° |
| C17 | N06 | C05 | H051 | 5.8° | 49.1° |
| C17 | N06 | C07 | H071 | 20.9° | 49.9° |
| C17 | N06 | C07 | H072 | 141.1° | 70.0° |
| N06 | C17 | H172 | H171 | 117.6° | 120.0° |
| C18 | C17 | N06 | C05 | 20.6° | 160.3° |
| C17 | C18 | C23 | C19 | 179.8° | 179.8° |
| C17 | C18 | C23 | C22 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | H172 | H171 | 117.6° | 120.0° |
| C17 | C18 | C19 | H191 | 0.1° | 0.0° |
| C17 | C18 | C23 | H231 | 0.1° | 0.0° |
| N06 | C05 | C03 | O04 | 82.4° | 5.7° |
| N06 | C05 | C03 | H052 | 120.7° | 120.0° |
| N06 | C05 | C03 | H051 | 120.6° | 120.0° |
| N06 | C05 | C03 | N02 | 97.7° | 174.6° |
| N06 | C05 | H052 | H051 | 118.0° | 120.0° |
| C05 | N06 | C07 | H071 | 136.7° | 173.9° |
| C05 | N06 | C07 | H072 | 16.5° | 54.0° |
| C05 | N06 | C17 | H172 | 141.4° | 40.3° |
| C05 | N06 | C17 | H171 | 100.2° | 79.7° |
| C18 | C23 | C22 | H231 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C23 | C22 | C24 | 179.8° | 179.7° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C18 | C17 | H172 | 132.3° | 144.5° |
| C23 | C18 | C17 | H171 | 13.9° | 24.6° |
| C23 | C18 | C19 | H191 | 179.7° | 179.8° |
| C19 | C18 | C23 | C22 | 0.1° | 0.5° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H172 | 47.6° | 35.7° |
| C19 | C18 | C17 | H171 | 166.0° | 155.7° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C19 | C18 | C23 | H231 | 179.9° | 179.7° |
| O04 | C03 | C05 | N02 | 179.9° | 179.7° |
| O04 | C03 | N02 | O01 | 0.2° | 0.3° |
| O04 | C03 | C05 | H052 | 156.9° | 114.3° |
| O04 | C03 | C05 | H051 | 38.2° | 125.7° |
| O04 | C03 | N02 | H021 | 179.8° | 179.7° |
| C23 | C22 | C24 | C21 | 179.7° | 179.7° |
| C23 | C22 | C24 | O25 | 124.3° | 0.3° |
| C23 | C22 | C24 | O26 | 56.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.2° | 0.3° |
| C23 | C22 | C21 | H211 | 179.8° | 179.8° |
| C05 | C03 | N02 | O01 | 179.9° | 180.0° |
| C03 | C05 | H052 | H051 | 118.0° | 120.0° |
| C05 | C03 | N02 | H021 | 0.1° | 0.0° |
| C03 | N02 | O01 | H021 | 180.0° | 180.0° |
| N02 | C03 | C05 | H052 | 23.0° | 65.4° |
| N02 | C03 | C05 | H051 | 141.7° | 54.6° |
| C03 | N02 | O01 | H011 | 0.1° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C22 | C24 | O25 | O26 | 179.7° | 180.0° |
| C24 | C22 | C21 | C20 | 179.9° | 180.0° |
| C24 | C22 | C21 | H211 | 0.1° | 0.0° |
| C24 | C22 | C23 | H231 | 0.2° | 0.0° |
| C22 | C24 | O26 | H3 | 179.7° | 179.9° |
| C21 | C22 | C24 | O25 | 56.0° | 180.0° |
| C21 | C22 | C24 | O26 | 123.7° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C22 | C23 | H231 | 179.9° | 179.7° |
| O25 | C24 | O26 | H3 | 0.0° | 0.0° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| H091 | C09 | C10 | H101 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H191 | C19 | C20 | H201 | 0.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.1° | 0.0° |
| H021 | N02 | O01 | H011 | 179.9° | 0.0° |
