U0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C03 | doub | 1.34Å | 1.34Å | |
| C01 | N35 | sing | 1.34Å | 1.36Å | |
| C03 | N36 | sing | 1.35Å | 1.37Å | |
| C05 | N35 | sing | 1.46Å | 1.47Å | |
| C09 | C12 | sing | 1.52Å | 1.50Å | |
| C09 | N36 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | doub | 1.45Å | 1.43Å | Aromatic |
| C12 | C34 | sing | 1.44Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.44Å | 1.43Å | Aromatic |
| C13 | C22 | sing | 1.44Å | 1.44Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.35Å | 1.35Å | Aromatic |
| C20 | C22 | sing | 1.43Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.43Å | 1.42Å | Aromatic |
| C25 | C34 | sing | 1.44Å | 1.46Å | Aromatic |
| C26 | C28 | sing | 1.35Å | 1.35Å | Aromatic |
| C28 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C32 | sing | 1.36Å | 1.35Å | Aromatic |
| C32 | C34 | doub | 1.44Å | 1.43Å | Aromatic |
| N35 | C43 | sing | 1.36Å | 1.31Å | |
| N36 | C43 | sing | 1.36Å | 1.35Å | |
| RU39 | C43 | sing | 2.18Å | 2.31Å | |
| RU39 | CL37 | sing | 2.39Å | 2.42Å | |
| RU39 | CL38 | sing | 2.39Å | 2.44Å | |
| C01 | H1 | sing | 0.94Å | 1.08Å | |
| C03 | H2 | sing | 0.94Å | 1.08Å | |
| C05 | H3 | sing | 0.97Å | 1.10Å | |
| C05 | H4 | sing | 0.97Å | 1.10Å | |
| C05 | H5 | sing | 0.97Å | 1.10Å | |
| C09 | H6 | sing | 0.98Å | 1.10Å | |
| C09 | H7 | sing | 0.98Å | 1.10Å | |
| C14 | H8 | sing | 0.94Å | 1.08Å | |
| C16 | H9 | sing | 0.94Å | 1.08Å | |
| C18 | H10 | sing | 0.94Å | 1.08Å | |
| C20 | H11 | sing | 0.94Å | 1.08Å | |
| C23 | H12 | sing | 0.95Å | 1.08Å | |
| C26 | H13 | sing | 0.94Å | 1.08Å | |
| C28 | H14 | sing | 0.94Å | 1.08Å | |
| C30 | H15 | sing | 0.94Å | 1.08Å | |
| C32 | H16 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C01 | N35 | 108.9° | 108.7° |
| C01 | C03 | N36 | 107.0° | 107.9° |
| C03 | C01 | H1 | 125.6° | 126.2° |
| C01 | C03 | H2 | 126.5° | 126.0° |
| C01 | N35 | C05 | 124.9° | 126.8° |
| C01 | N35 | C43 | 107.1° | 108.3° |
| N35 | C01 | H1 | 125.5° | 125.2° |
| C03 | N36 | C09 | 130.8° | 124.1° |
| C03 | N36 | C43 | 106.6° | 108.5° |
| N36 | C03 | H2 | 126.6° | 126.1° |
| C05 | N35 | C43 | 128.1° | 124.9° |
| N35 | C05 | H3 | 109.5° | 110.0° |
| N35 | C05 | H4 | 109.5° | 109.5° |
| N35 | C05 | H5 | 109.5° | 109.5° |
| C12 | C09 | N36 | 112.9° | 113.1° |
| C09 | C12 | C13 | 119.5° | 121.2° |
| C09 | C12 | C34 | 119.8° | 119.2° |
| C12 | C09 | H6 | 108.6° | 109.4° |
| C12 | C09 | H7 | 108.6° | 110.8° |
| C09 | N36 | C43 | 122.6° | 127.4° |
| N36 | C09 | H6 | 108.6° | 108.7° |
| N36 | C09 | H7 | 108.6° | 108.3° |
| C13 | C12 | C34 | 120.8° | 119.6° |
| C12 | C13 | C14 | 125.2° | 125.6° |
| C12 | C13 | C22 | 119.2° | 118.6° |
| C12 | C34 | C25 | 117.5° | 119.1° |
| C12 | C34 | C32 | 125.7° | 124.8° |
| C14 | C13 | C22 | 115.5° | 115.7° |
| C13 | C14 | C16 | 122.6° | 122.3° |
| C13 | C14 | H8 | 118.7° | 119.8° |
| C13 | C22 | C20 | 119.8° | 119.8° |
| C13 | C22 | C23 | 119.9° | 120.2° |
| C14 | C16 | C18 | 120.6° | 120.8° |
| C16 | C14 | H8 | 118.7° | 117.9° |
| C14 | C16 | H9 | 119.7° | 119.6° |
| C16 | C18 | C20 | 119.9° | 120.1° |
| C18 | C16 | H9 | 119.7° | 119.6° |
| C16 | C18 | H10 | 120.0° | 120.0° |
| C18 | C20 | C22 | 121.5° | 121.3° |
| C20 | C18 | H10 | 120.1° | 119.9° |
| C18 | C20 | H11 | 119.2° | 119.6° |
| C20 | C22 | C23 | 120.3° | 120.1° |
| C22 | C20 | H11 | 119.3° | 119.1° |
| C22 | C23 | C25 | 121.6° | 122.6° |
| C22 | C23 | H12 | 119.2° | 118.7° |
| C23 | C25 | C26 | 119.5° | 120.5° |
| C23 | C25 | C34 | 121.1° | 120.0° |
| C25 | C23 | H12 | 119.2° | 118.7° |
| C26 | C25 | C34 | 119.4° | 119.6° |
| C25 | C26 | C28 | 120.4° | 121.3° |
| C25 | C26 | H13 | 119.8° | 119.2° |
| C25 | C34 | C32 | 116.8° | 116.1° |
| C26 | C28 | C30 | 121.1° | 120.1° |
| C28 | C26 | H13 | 119.8° | 119.5° |
| C26 | C28 | H14 | 119.5° | 120.0° |
| C28 | C30 | C32 | 121.2° | 120.8° |
| C30 | C28 | H14 | 119.5° | 119.9° |
| C28 | C30 | H15 | 119.4° | 119.6° |
| C30 | C32 | C34 | 121.1° | 122.1° |
| C32 | C30 | H15 | 119.4° | 119.6° |
| C30 | C32 | H16 | 119.4° | 118.3° |
| C34 | C32 | H16 | 119.5° | 119.6° |
| N35 | C43 | N36 | 110.5° | 106.6° |
| N35 | C43 | RU39 | 123.8° | 131.1° |
| N36 | C43 | RU39 | 125.7° | 122.2° |
| C43 | RU39 | CL37 | 87.1° | 96.2° |
| C43 | RU39 | CL38 | 93.7° | 99.5° |
| CL37 | RU39 | CL38 | 80.2° | 95.0° |
| H3 | C05 | H4 | 109.4° | 109.3° |
| H3 | C05 | H5 | 109.5° | 109.3° |
| H4 | C05 | H5 | 109.5° | 109.3° |
| H6 | C09 | H7 | 109.5° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C01 | N35 | H1 | 180.0° | 179.8° |
| C01 | C03 | N36 | H2 | 180.0° | 179.8° |
| C03 | C01 | N35 | C05 | 179.1° | 180.0° |
| C01 | C03 | N36 | C09 | 179.3° | 179.9° |
| C03 | C01 | N35 | C43 | 0.3° | 0.2° |
| C01 | C03 | N36 | C43 | 1.8° | 0.1° |
| N35 | C01 | C03 | N36 | 0.9° | 0.2° |
| C01 | N35 | C05 | C43 | 178.5° | 179.7° |
| C01 | N35 | C43 | N36 | 1.5° | 0.1° |
| C01 | N35 | C43 | RU39 | 179.3° | 176.8° |
| N35 | C01 | C03 | H2 | 179.1° | 180.0° |
| C01 | N35 | C05 | H3 | 180.0° | 165.3° |
| C01 | N35 | C05 | H4 | 60.0° | 45.2° |
| C01 | N35 | C05 | H5 | 60.0° | 74.6° |
| C03 | N36 | C09 | C12 | 1.3° | 132.3° |
| C03 | N36 | C09 | C43 | 178.8° | 179.8° |
| C03 | N36 | C43 | N35 | 2.1° | 0.0° |
| C03 | N36 | C43 | RU39 | 179.8° | 177.2° |
| N36 | C03 | C01 | H1 | 179.1° | 180.0° |
| C03 | N36 | C09 | H6 | 119.3° | 10.6° |
| C03 | N36 | C09 | H7 | 121.8° | 104.5° |
| C05 | N35 | C43 | N36 | 179.8° | 179.9° |
| C05 | N35 | C43 | RU39 | 2.0° | 3.0° |
| C05 | N35 | C01 | H1 | 0.9° | 0.2° |
| N35 | C05 | H3 | H4 | 120.0° | 120.2° |
| N35 | C05 | H3 | H5 | 120.0° | 120.2° |
| N35 | C05 | H4 | H5 | 120.0° | 119.9° |
| C12 | C09 | N36 | H6 | 120.5° | 121.7° |
| C12 | C09 | N36 | H7 | 120.5° | 123.2° |
| C09 | C12 | C13 | C34 | 179.9° | 179.9° |
| C09 | C12 | C13 | C14 | 2.6° | 0.2° |
| C09 | C12 | C13 | C22 | 179.4° | 179.9° |
| C09 | C12 | C34 | C25 | 177.9° | 179.9° |
| C09 | C12 | C34 | C32 | 1.7° | 0.1° |
| C12 | C09 | N36 | C43 | 177.5° | 47.9° |
| C12 | C09 | H6 | H7 | 118.4° | 119.7° |
| N36 | C09 | C12 | C13 | 76.5° | 108.2° |
| N36 | C09 | C12 | C34 | 103.6° | 71.9° |
| C09 | N36 | C43 | N35 | 178.9° | 179.8° |
| C09 | N36 | C43 | RU39 | 1.1° | 3.0° |
| C09 | N36 | C03 | H2 | 0.7° | 0.3° |
| N36 | C09 | H6 | H7 | 118.4° | 116.4° |
| C12 | C13 | C14 | C22 | 178.1° | 179.9° |
| C12 | C13 | C14 | C16 | 177.9° | 180.0° |
| C12 | C13 | C22 | C20 | 178.6° | 180.0° |
| C12 | C13 | C22 | C23 | 0.1° | 0.0° |
| C13 | C12 | C34 | C25 | 2.1° | 0.0° |
| C13 | C12 | C34 | C32 | 178.2° | 180.0° |
| C13 | C12 | C09 | H6 | 44.0° | 130.4° |
| C13 | C12 | C09 | H7 | 163.0° | 13.6° |
| C12 | C13 | C14 | H8 | 2.1° | 0.1° |
| C34 | C12 | C13 | C14 | 177.5° | 180.0° |
| C34 | C12 | C13 | C22 | 0.5° | 0.0° |
| C12 | C34 | C25 | C23 | 3.3° | 0.0° |
| C12 | C34 | C25 | C26 | 179.2° | 180.0° |
| C12 | C34 | C25 | C32 | 176.5° | 180.0° |
| C12 | C34 | C32 | C30 | 178.7° | 180.0° |
| C34 | C12 | C09 | H6 | 135.9° | 49.4° |
| C34 | C12 | C09 | H7 | 16.9° | 166.3° |
| C12 | C34 | C32 | H16 | 1.3° | 0.0° |
| C13 | C14 | C16 | H8 | 180.0° | 179.9° |
| C13 | C14 | C16 | C18 | 1.2° | 0.0° |
| C14 | C13 | C22 | C20 | 0.4° | 0.0° |
| C14 | C13 | C22 | C23 | 178.1° | 180.0° |
| C13 | C14 | C16 | H9 | 178.8° | 180.0° |
| C22 | C13 | C14 | C16 | 0.2° | 0.0° |
| C13 | C22 | C20 | C18 | 0.2° | 0.0° |
| C13 | C22 | C20 | C23 | 178.5° | 180.0° |
| C13 | C22 | C23 | C25 | 1.3° | 0.0° |
| C22 | C13 | C14 | H8 | 179.9° | 179.9° |
| C13 | C22 | C20 | H11 | 179.8° | 179.9° |
| C13 | C22 | C23 | H12 | 178.7° | 180.0° |
| C14 | C16 | C18 | H9 | 180.0° | 179.9° |
| C14 | C16 | C18 | C20 | 1.8° | 0.0° |
| C14 | C16 | C18 | H10 | 178.2° | 180.0° |
| C16 | C18 | C20 | H10 | 180.0° | 180.0° |
| C16 | C18 | C20 | C22 | 1.2° | 0.0° |
| C18 | C16 | C14 | H8 | 178.8° | 179.9° |
| C16 | C18 | C20 | H11 | 178.8° | 179.9° |
| C18 | C20 | C22 | H11 | 180.0° | 179.9° |
| C18 | C20 | C22 | C23 | 178.7° | 180.0° |
| C20 | C18 | C16 | H9 | 178.3° | 179.9° |
| C20 | C22 | C23 | C25 | 179.8° | 179.9° |
| C22 | C20 | C18 | H10 | 178.8° | 179.9° |
| C20 | C22 | C23 | H12 | 0.2° | 0.0° |
| C22 | C23 | C25 | H12 | 180.0° | 179.9° |
| C22 | C23 | C25 | C26 | 179.6° | 180.0° |
| C22 | C23 | C25 | C34 | 2.9° | 0.0° |
| C23 | C22 | C20 | H11 | 1.3° | 0.1° |
| C23 | C25 | C26 | C34 | 177.5° | 180.0° |
| C23 | C25 | C26 | C28 | 178.6° | 180.0° |
| C23 | C25 | C34 | C32 | 179.8° | 180.0° |
| C23 | C25 | C26 | H13 | 1.4° | 0.0° |
| C25 | C26 | C28 | H13 | 180.0° | 180.0° |
| C25 | C26 | C28 | C30 | 1.0° | 0.0° |
| C26 | C25 | C34 | C32 | 2.7° | 0.0° |
| C26 | C25 | C23 | H12 | 0.4° | 0.1° |
| C25 | C26 | C28 | H14 | 179.0° | 180.0° |
| C34 | C25 | C26 | C28 | 1.0° | 0.0° |
| C25 | C34 | C32 | C30 | 2.6° | 0.0° |
| C34 | C25 | C23 | H12 | 177.1° | 180.0° |
| C34 | C25 | C26 | H13 | 178.9° | 180.0° |
| C25 | C34 | C32 | H16 | 177.4° | 179.9° |
| C26 | C28 | C30 | H14 | 180.0° | 180.0° |
| C26 | C28 | C30 | C32 | 1.2° | 0.0° |
| C26 | C28 | C30 | H15 | 178.8° | 180.0° |
| C28 | C30 | C32 | H15 | 180.0° | 180.0° |
| C28 | C30 | C32 | C34 | 0.7° | 0.0° |
| C30 | C28 | C26 | H13 | 179.1° | 180.0° |
| C28 | C30 | C32 | H16 | 179.3° | 179.9° |
| C30 | C32 | C34 | H16 | 180.0° | 180.0° |
| C32 | C30 | C28 | H14 | 178.7° | 180.0° |
| C34 | C32 | C30 | H15 | 179.3° | 180.0° |
| N35 | C43 | N36 | RU39 | 177.8° | 177.2° |
| N35 | C43 | RU39 | CL37 | 117.7° | 51.5° |
| N35 | C43 | RU39 | CL38 | 37.7° | 44.7° |
| C43 | N35 | C01 | H1 | 179.7° | 180.0° |
| C43 | N35 | C05 | H3 | 1.5° | 14.4° |
| C43 | N35 | C05 | H4 | 118.5° | 134.5° |
| C43 | N35 | C05 | H5 | 121.5° | 105.7° |
| N36 | C43 | RU39 | CL37 | 64.8° | 125.0° |
| N36 | C43 | RU39 | CL38 | 144.8° | 138.8° |
| C43 | N36 | C03 | H2 | 178.2° | 179.9° |
| C43 | N36 | C09 | H6 | 61.9° | 169.6° |
| C43 | N36 | C09 | H7 | 57.0° | 75.3° |
| C43 | RU39 | CL37 | CL38 | 94.2° | 100.1° |
| H1 | C01 | C03 | H2 | 0.9° | 0.2° |
| H3 | C05 | H4 | H5 | 120.0° | 119.5° |
| H8 | C14 | C16 | H9 | 1.2° | 0.0° |
| H9 | C16 | C18 | H10 | 1.7° | 0.1° |
| H10 | C18 | C20 | H11 | 1.2° | 0.0° |
| H13 | C26 | C28 | H14 | 1.0° | 0.0° |
| H14 | C28 | C30 | H15 | 1.2° | 0.0° |
| H15 | C30 | C32 | H16 | 0.7° | 0.0° |
