ORU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | N13 | sing | 1.46Å | 1.45Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| F25 | C24 | sing | 1.35Å | 1.34Å | |
| N17 | N13 | sing | 1.40Å | 1.34Å | Aromatic |
| N17 | C16 | doub | 1.31Å | 1.34Å | Aromatic |
| C32 | N33 | doub | 1.31Å | 1.32Å | Aromatic |
| C32 | N31 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C23 | sing | 1.48Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| CL27 | C26 | sing | 1.74Å | 1.72Å | |
| N33 | N34 | sing | 1.28Å | 1.38Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | N31 | sing | 1.40Å | 1.39Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| N31 | N35 | sing | 1.41Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | O1 | sing | 1.42Å | 1.26Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| N34 | N35 | doub | 1.29Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.46Å | |
| C18 | C19 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | S22 | sing | 1.76Å | 1.72Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.38Å | Aromatic |
| S22 | C21 | sing | 1.71Å | 1.72Å | Aromatic |
| N20 | C21 | doub | 1.29Å | 1.31Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C12 | C11 | 59.9° | 60.0° |
| C12 | C10 | C9 | 118.4° | 117.5° |
| C12 | C10 | C11 | 59.9° | 60.0° |
| C12 | C10 | H4 | 115.7° | 117.5° |
| C10 | C12 | H9 | 120.0° | 117.4° |
| C10 | C12 | H10 | 120.0° | 117.5° |
| C12 | C11 | C10 | 60.1° | 60.0° |
| C12 | C11 | H7 | 120.0° | 117.5° |
| C12 | C11 | H8 | 120.0° | 117.6° |
| C11 | C12 | H9 | 120.0° | 117.4° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C9 | C10 | C11 | 119.1° | 117.5° |
| C10 | C9 | C8 | 109.3° | 109.5° |
| C9 | C10 | H4 | 116.1° | 115.5° |
| C10 | C9 | H17 | 109.5° | 109.5° |
| C10 | C9 | H18 | 109.5° | 109.4° |
| C11 | C10 | H4 | 115.8° | 117.5° |
| C10 | C11 | H7 | 120.0° | 117.5° |
| C10 | C11 | H8 | 120.0° | 117.5° |
| C9 | C8 | C7 | 112.7° | 109.5° |
| C9 | C8 | N13 | 110.1° | 109.4° |
| C9 | C8 | H3 | 106.4° | 109.4° |
| C8 | C9 | H17 | 109.5° | 109.5° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C5 | C6 | C7 | 118.8° | 119.3° |
| C6 | C5 | C4 | 120.5° | 118.3° |
| C6 | C5 | H1 | 119.7° | 120.8° |
| C5 | C6 | H2 | 120.6° | 120.3° |
| C6 | C7 | C8 | 124.0° | 119.5° |
| C6 | C7 | N2 | 120.2° | 121.0° |
| C7 | C6 | H2 | 120.6° | 120.3° |
| C5 | C4 | C23 | 122.8° | 120.5° |
| C5 | C4 | C3 | 117.3° | 118.9° |
| C4 | C5 | H1 | 119.8° | 120.8° |
| C7 | C8 | N13 | 113.5° | 109.5° |
| C8 | C7 | N2 | 115.8° | 119.5° |
| C7 | C8 | H3 | 106.5° | 109.5° |
| C8 | N13 | N17 | 120.9° | 125.9° |
| C8 | N13 | C14 | 124.0° | 125.9° |
| N13 | C8 | H3 | 107.1° | 109.5° |
| C7 | N2 | C3 | 121.5° | 121.8° |
| C7 | N2 | O1 | 119.4° | 119.1° |
| F25 | C24 | C23 | 118.3° | 120.1° |
| F25 | C24 | C26 | 120.8° | 120.1° |
| N13 | N17 | C16 | 102.6° | 108.5° |
| N17 | N13 | C14 | 115.1° | 108.2° |
| N17 | C16 | C15 | 112.6° | 108.1° |
| N17 | C16 | H12 | 123.7° | 126.0° |
| N33 | C32 | N31 | 108.3° | 107.3° |
| C32 | N33 | N34 | 105.4° | 110.6° |
| N33 | C32 | H16 | 125.9° | 126.4° |
| C32 | N31 | C30 | 126.7° | 127.4° |
| C32 | N31 | N35 | 110.4° | 105.2° |
| N31 | C32 | H16 | 125.9° | 126.3° |
| C23 | C4 | C3 | 119.8° | 120.6° |
| C4 | C23 | C24 | 117.9° | 120.1° |
| C4 | C23 | C30 | 124.1° | 120.2° |
| C4 | C3 | N2 | 121.7° | 120.6° |
| C4 | C3 | H15 | 119.2° | 119.7° |
| C23 | C24 | C26 | 120.9° | 119.9° |
| C24 | C23 | C30 | 118.0° | 119.7° |
| C24 | C26 | CL27 | 120.2° | 119.9° |
| C24 | C26 | C28 | 120.9° | 120.2° |
| N13 | C14 | C15 | 104.8° | 107.6° |
| N13 | C14 | H11 | 127.6° | 126.2° |
| C23 | C30 | N31 | 121.5° | 120.1° |
| C23 | C30 | C29 | 121.4° | 119.8° |
| CL27 | C26 | C28 | 118.8° | 119.9° |
| N33 | N34 | N35 | 111.5° | 110.3° |
| C26 | C28 | C29 | 118.7° | 120.3° |
| C26 | C28 | H6 | 120.7° | 119.8° |
| N31 | C30 | C29 | 117.1° | 120.1° |
| C30 | N31 | N35 | 122.9° | 127.4° |
| C30 | C29 | C28 | 120.1° | 120.1° |
| C30 | C29 | H14 | 120.0° | 120.0° |
| N31 | N35 | N34 | 104.4° | 106.6° |
| C3 | N2 | O1 | 119.1° | 119.1° |
| N2 | C3 | H15 | 119.2° | 119.7° |
| C29 | C28 | H6 | 120.7° | 119.9° |
| C28 | C29 | H14 | 120.0° | 119.9° |
| C16 | C15 | C14 | 104.9° | 107.5° |
| C16 | C15 | C18 | 130.0° | 126.2° |
| C15 | C16 | H12 | 123.6° | 125.9° |
| C14 | C15 | C18 | 125.1° | 126.3° |
| C15 | C14 | H11 | 127.6° | 126.2° |
| C15 | C18 | C19 | 126.7° | 126.1° |
| C15 | C18 | S22 | 123.8° | 126.1° |
| C19 | C18 | S22 | 109.6° | 107.8° |
| C18 | C19 | N20 | 115.8° | 114.2° |
| C18 | C19 | H13 | 122.1° | 122.9° |
| C18 | S22 | C21 | 89.3° | 90.3° |
| C19 | N20 | C21 | 109.3° | 117.3° |
| N20 | C19 | H13 | 122.1° | 122.9° |
| S22 | C21 | N20 | 116.1° | 110.4° |
| S22 | C21 | H5 | 121.9° | 124.8° |
| N20 | C21 | H5 | 122.0° | 124.8° |
| H7 | C11 | H8 | 109.5° | 115.5° |
| H9 | C12 | H10 | 109.5° | 115.6° |
| H17 | C9 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C12 | C11 | H9 | 109.5° | 107.5° |
| C10 | C12 | C11 | H10 | 109.4° | 107.5° |
| C12 | C10 | C9 | C11 | 69.5° | 68.6° |
| C12 | C10 | C9 | H4 | 144.6° | 145.7° |
| C12 | C10 | C11 | H4 | 106.1° | 107.4° |
| C12 | C10 | C9 | C8 | 146.5° | 116.4° |
| C10 | C12 | C11 | H7 | 109.5° | 107.5° |
| C10 | C12 | C11 | H8 | 109.5° | 107.5° |
| C10 | C12 | H9 | H10 | 144.8° | 145.7° |
| C12 | C10 | C9 | H17 | 93.5° | 123.6° |
| C12 | C10 | C9 | H18 | 26.5° | 3.6° |
| C12 | C11 | H7 | H8 | 144.6° | 145.8° |
| C11 | C12 | H9 | H10 | 144.8° | 145.7° |
| C9 | C10 | C11 | H4 | 146.0° | 145.0° |
| C10 | C9 | C8 | H17 | 120.0° | 120.0° |
| C10 | C9 | C8 | H18 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 178.4° | 175.0° |
| C10 | C9 | C8 | N13 | 50.5° | 65.0° |
| C10 | C9 | C8 | H3 | 65.2° | 55.0° |
| C9 | C10 | C11 | H7 | 1.6° | 145.0° |
| C9 | C10 | C11 | H8 | 142.7° | 0.1° |
| C9 | C10 | C12 | H9 | 0.4° | 0.0° |
| C9 | C10 | C12 | H10 | 141.5° | 145.0° |
| C10 | C9 | H17 | H18 | 120.1° | 119.9° |
| C11 | C10 | C9 | C8 | 77.0° | 175.0° |
| C10 | C11 | H7 | H8 | 144.7° | 145.6° |
| C11 | C10 | C9 | H17 | 163.0° | 55.0° |
| C11 | C10 | C9 | H18 | 42.9° | 65.0° |
| C9 | C8 | C7 | C6 | 27.2° | 35.4° |
| C9 | C8 | C7 | N13 | 126.1° | 120.0° |
| C9 | C8 | C7 | H3 | 116.3° | 120.0° |
| C9 | C8 | N13 | H3 | 115.3° | 119.9° |
| C9 | C8 | C7 | N2 | 152.4° | 144.7° |
| C9 | C8 | N13 | N17 | 66.5° | 95.6° |
| C9 | C8 | N13 | C14 | 113.8° | 84.3° |
| C8 | C9 | C10 | H4 | 68.9° | 29.3° |
| C8 | C9 | H17 | H18 | 120.1° | 120.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | N2 | 0.1° | 0.1° |
| C6 | C5 | C4 | C23 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | N2 | 179.6° | 179.9° |
| C6 | C7 | C8 | N13 | 98.9° | 84.6° |
| C6 | C7 | N2 | C3 | 0.4° | 0.4° |
| C6 | C7 | N2 | O1 | 179.2° | 180.0° |
| C7 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C7 | C8 | H3 | 143.5° | 155.4° |
| C5 | C4 | C23 | C3 | 178.8° | 179.7° |
| C5 | C4 | C23 | C24 | 108.9° | 115.3° |
| C5 | C4 | C23 | C30 | 70.7° | 64.7° |
| C5 | C4 | C3 | N2 | 0.4° | 0.6° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H15 | 179.5° | 179.8° |
| C7 | C8 | N13 | H3 | 117.3° | 120.1° |
| C7 | C8 | N13 | N17 | 61.0° | 144.4° |
| C7 | C8 | N13 | C14 | 118.8° | 35.7° |
| C8 | C7 | N2 | C3 | 179.3° | 179.7° |
| C8 | C7 | N2 | O1 | 0.4° | 0.1° |
| C8 | C7 | C6 | H2 | 0.5° | 0.1° |
| C7 | C8 | C9 | H17 | 58.4° | 55.0° |
| C7 | C8 | C9 | H18 | 61.6° | 65.0° |
| N13 | C8 | C7 | N2 | 81.5° | 95.3° |
| C8 | N13 | N17 | C14 | 179.8° | 179.9° |
| C8 | N13 | N17 | C16 | 179.8° | 179.9° |
| C8 | N13 | C14 | C15 | 179.7° | 180.0° |
| C8 | N13 | C14 | H11 | 0.3° | 0.0° |
| N13 | C8 | C9 | H17 | 69.5° | 175.0° |
| N13 | C8 | C9 | H18 | 170.5° | 55.0° |
| C7 | N2 | C3 | C4 | 0.5° | 0.6° |
| C7 | N2 | C3 | O1 | 178.9° | 179.6° |
| N2 | C7 | C6 | H2 | 179.9° | 180.0° |
| N2 | C7 | C8 | H3 | 36.1° | 24.7° |
| C7 | N2 | C3 | H15 | 179.4° | 179.7° |
| F25 | C24 | C23 | C4 | 0.4° | 0.2° |
| F25 | C24 | C23 | C26 | 179.3° | 179.8° |
| F25 | C24 | C23 | C30 | 180.0° | 179.7° |
| F25 | C24 | C26 | CL27 | 0.5° | 0.3° |
| F25 | C24 | C26 | C28 | 179.6° | 179.8° |
| N13 | N17 | C16 | C15 | 0.2° | 0.1° |
| N17 | N13 | C14 | C15 | 0.5° | 0.1° |
| N17 | N13 | C8 | H3 | 178.2° | 24.4° |
| N17 | N13 | C14 | H11 | 179.5° | 179.9° |
| N13 | N17 | C16 | H12 | 179.8° | 179.8° |
| C16 | N17 | N13 | C14 | 0.4° | 0.0° |
| N17 | C16 | C15 | H12 | 180.0° | 179.9° |
| N17 | C16 | C15 | C14 | 0.1° | 0.2° |
| N17 | C16 | C15 | C18 | 178.2° | 180.0° |
| N33 | C32 | N31 | H16 | 180.0° | 179.7° |
| N33 | C32 | N31 | C30 | 179.1° | 179.9° |
| N33 | C32 | N31 | N35 | 0.2° | 0.0° |
| C32 | N33 | N34 | N35 | 0.2° | 0.0° |
| C32 | N31 | C30 | C23 | 123.0° | 180.0° |
| N31 | C32 | N33 | N34 | 0.0° | 0.0° |
| C32 | N31 | C30 | N35 | 178.8° | 179.9° |
| C32 | N31 | C30 | C29 | 54.8° | 0.0° |
| C32 | N31 | N35 | N34 | 0.3° | 0.0° |
| C4 | C23 | C24 | C30 | 179.6° | 179.9° |
| C4 | C23 | C24 | C26 | 179.7° | 180.0° |
| C4 | C23 | C30 | N31 | 2.4° | 0.0° |
| C4 | C23 | C30 | C29 | 179.9° | 180.0° |
| C23 | C4 | C3 | N2 | 179.3° | 179.7° |
| C23 | C4 | C5 | H1 | 1.0° | 0.0° |
| C23 | C4 | C3 | H15 | 0.7° | 0.1° |
| C3 | C4 | C23 | C24 | 69.9° | 65.0° |
| C3 | C4 | C23 | C30 | 110.5° | 115.0° |
| C4 | C3 | N2 | H15 | 180.0° | 179.6° |
| C4 | C3 | N2 | O1 | 179.4° | 179.8° |
| C3 | C4 | C5 | H1 | 179.8° | 179.7° |
| C23 | C24 | C26 | CL27 | 179.8° | 179.9° |
| C23 | C24 | C26 | C28 | 0.4° | 0.0° |
| C24 | C23 | C30 | N31 | 177.2° | 180.0° |
| C24 | C23 | C30 | C29 | 0.5° | 0.0° |
| C26 | C24 | C23 | C30 | 0.7° | 0.0° |
| C24 | C26 | CL27 | C28 | 179.8° | 179.9° |
| C24 | C26 | C28 | C29 | 0.2° | 0.0° |
| C24 | C26 | C28 | H6 | 179.8° | 180.0° |
| N13 | C14 | C15 | C16 | 0.4° | 0.2° |
| N13 | C14 | C15 | H11 | 180.0° | 180.0° |
| N13 | C14 | C15 | C18 | 178.6° | 180.0° |
| C14 | N13 | C8 | H3 | 1.5° | 155.7° |
| C23 | C30 | N31 | C29 | 177.8° | 180.0° |
| C23 | C30 | N31 | N35 | 55.8° | 0.1° |
| C23 | C30 | C29 | C28 | 0.0° | 0.0° |
| C23 | C30 | C29 | H14 | 180.0° | 179.9° |
| CL27 | C26 | C28 | C29 | 179.7° | 180.0° |
| CL27 | C26 | C28 | H6 | 0.4° | 0.1° |
| N33 | N34 | N35 | N31 | 0.3° | 0.0° |
| N34 | N33 | C32 | H16 | 180.0° | 179.7° |
| C26 | C28 | C29 | C30 | 0.4° | 0.0° |
| C26 | C28 | C29 | H6 | 180.0° | 180.0° |
| C26 | C28 | C29 | H14 | 179.6° | 180.0° |
| N31 | C30 | C29 | C28 | 177.8° | 180.0° |
| C30 | N31 | N35 | N34 | 179.3° | 179.9° |
| N31 | C30 | C29 | H14 | 2.2° | 0.0° |
| C30 | N31 | C32 | H16 | 0.9° | 0.4° |
| C29 | C30 | N31 | N35 | 126.4° | 179.9° |
| C30 | C29 | C28 | H14 | 180.0° | 180.0° |
| C30 | C29 | C28 | H6 | 179.6° | 180.0° |
| N35 | N31 | C32 | H16 | 179.8° | 179.7° |
| O1 | N2 | C3 | H15 | 0.6° | 0.1° |
| C16 | C15 | C14 | C18 | 178.2° | 179.8° |
| C16 | C15 | C18 | C19 | 160.9° | 0.3° |
| C16 | C15 | C18 | S22 | 20.6° | 179.8° |
| C16 | C15 | C14 | H11 | 179.7° | 179.8° |
| C14 | C15 | C18 | C19 | 21.4° | 180.0° |
| C14 | C15 | C18 | S22 | 157.1° | 0.1° |
| C14 | C15 | C16 | H12 | 179.9° | 179.7° |
| C15 | C18 | C19 | S22 | 178.6° | 179.9° |
| C15 | C18 | C19 | N20 | 179.1° | 180.0° |
| C15 | C18 | S22 | C21 | 178.8° | 179.9° |
| C18 | C15 | C14 | H11 | 1.5° | 0.0° |
| C18 | C15 | C16 | H12 | 1.8° | 0.1° |
| C15 | C18 | C19 | H13 | 0.9° | 0.1° |
| C18 | C19 | N20 | H13 | 180.0° | 179.9° |
| C19 | C18 | S22 | C21 | 0.1° | 0.2° |
| C18 | C19 | N20 | C21 | 0.6° | 0.1° |
| S22 | C18 | C19 | N20 | 0.5° | 0.1° |
| C18 | S22 | C21 | N20 | 0.3° | 0.2° |
| C18 | S22 | C21 | H5 | 179.8° | 180.0° |
| S22 | C18 | C19 | H13 | 179.5° | 179.8° |
| C19 | N20 | C21 | S22 | 0.6° | 0.3° |
| C19 | N20 | C21 | H5 | 179.5° | 180.0° |
| S22 | C21 | N20 | H5 | 180.0° | 179.7° |
| C21 | N20 | C19 | H13 | 179.3° | 180.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H3 | C8 | C9 | H17 | 174.8° | 65.1° |
| H3 | C8 | C9 | H18 | 54.8° | 175.0° |
| H4 | C10 | C11 | H7 | 144.4° | 0.1° |
| H4 | C10 | C11 | H8 | 3.3° | 145.0° |
| H4 | C10 | C12 | H9 | 144.3° | 145.1° |
| H4 | C10 | C12 | H10 | 3.2° | 0.0° |
| H4 | C10 | C9 | H17 | 51.1° | 90.8° |
| H4 | C10 | C9 | H18 | 171.2° | 149.3° |
| H6 | C28 | C29 | H14 | 0.4° | 0.0° |
| H7 | C11 | C12 | H9 | 0.1° | 145.1° |
| H7 | C11 | C12 | H10 | 141.0° | 0.0° |
| H8 | C11 | C12 | H9 | 141.0° | 0.0° |
| H8 | C11 | C12 | H10 | 0.1° | 145.0° |
