84U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | C48 | doub | 1.38Å | 1.41Å | Aromatic |
| C50 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C42 | sing | 1.51Å | 1.53Å | |
| C39 | N37 | sing | 1.46Å | 1.45Å | |
| C48 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| N37 | C31 | sing | 1.40Å | 1.39Å | |
| C47 | F52 | sing | 1.35Å | 1.34Å | |
| C47 | C45 | doub | 1.39Å | 1.40Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C34 | O35 | sing | 1.36Å | 1.37Å | |
| C34 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C19 | sing | 1.48Å | 1.48Å | |
| N18 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C23 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| N20 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C23 | S25 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.44Å | Aromatic |
| C16 | S25 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | N08 | sing | 1.39Å | 1.40Å | |
| N08 | C09 | sing | 1.47Å | 1.48Å | |
| N08 | C05 | sing | 1.47Å | 1.46Å | |
| C09 | C12 | sing | 1.53Å | 1.52Å | |
| C05 | C02 | sing | 1.53Å | 1.53Å | |
| C12 | O01 | sing | 1.43Å | 1.43Å | |
| C02 | O01 | sing | 1.43Å | 1.43Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| O35 | H14 | sing | 0.97Å | 0.95Å | |
| N37 | H15 | sing | 0.97Å | 1.00Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.08Å | 1.08Å | |
| C45 | H19 | sing | 1.08Å | 1.08Å | |
| C48 | H20 | sing | 1.08Å | 1.08Å | |
| C50 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C48 | C50 | C42 | 120.9° | 120.0° |
| C50 | C48 | C47 | 120.0° | 120.0° |
| C50 | C48 | H20 | 120.0° | 120.0° |
| C48 | C50 | H21 | 119.5° | 120.0° |
| C50 | C42 | C39 | 120.4° | 120.0° |
| C50 | C42 | C43 | 117.5° | 120.1° |
| C42 | C50 | H21 | 119.5° | 120.0° |
| C42 | C39 | N37 | 118.0° | 109.4° |
| C39 | C42 | C43 | 122.1° | 120.0° |
| C42 | C39 | H16 | 107.3° | 109.4° |
| C42 | C39 | H17 | 107.3° | 109.4° |
| C39 | N37 | C31 | 123.4° | 119.9° |
| C39 | N37 | H15 | 105.9° | 120.1° |
| N37 | C39 | H16 | 107.3° | 109.5° |
| N37 | C39 | H17 | 107.3° | 109.6° |
| C48 | C47 | F52 | 120.2° | 120.1° |
| C48 | C47 | C45 | 120.4° | 119.9° |
| C47 | C48 | H20 | 120.0° | 120.0° |
| C42 | C43 | C45 | 121.7° | 120.0° |
| C42 | C43 | H18 | 119.1° | 120.0° |
| N37 | C31 | C32 | 125.7° | 120.0° |
| N37 | C31 | C29 | 117.4° | 120.0° |
| C31 | N37 | H15 | 105.9° | 120.0° |
| F52 | C47 | C45 | 119.4° | 120.0° |
| C47 | C45 | C43 | 119.3° | 120.0° |
| C47 | C45 | H19 | 120.3° | 120.0° |
| C45 | C43 | H18 | 119.1° | 120.0° |
| C43 | C45 | H19 | 120.3° | 120.0° |
| C32 | C31 | C29 | 116.9° | 120.0° |
| C31 | C32 | C34 | 120.1° | 120.1° |
| C31 | C32 | H13 | 119.9° | 120.0° |
| C31 | C29 | C26 | 125.0° | 119.9° |
| C31 | C29 | H12 | 117.5° | 120.0° |
| C32 | C34 | O35 | 121.0° | 119.9° |
| C32 | C34 | C27 | 121.4° | 120.1° |
| C34 | C32 | H13 | 119.9° | 119.9° |
| C29 | C26 | C27 | 116.0° | 119.9° |
| C29 | C26 | C19 | 119.4° | 120.1° |
| C26 | C29 | H12 | 117.5° | 120.1° |
| O35 | C34 | C27 | 117.7° | 120.0° |
| C34 | O35 | H14 | 109.5° | 114.0° |
| C34 | C27 | C26 | 120.6° | 119.9° |
| C34 | C27 | H11 | 119.7° | 120.0° |
| C27 | C26 | C19 | 124.5° | 120.0° |
| C26 | C27 | H11 | 119.7° | 120.1° |
| C26 | C19 | N18 | 118.2° | 118.8° |
| C26 | C19 | N20 | 118.5° | 118.8° |
| C19 | N18 | C17 | 116.5° | 121.1° |
| N18 | C19 | N20 | 123.2° | 122.3° |
| N18 | C17 | C21 | 122.7° | 129.6° |
| N18 | C17 | C16 | 123.1° | 117.9° |
| C19 | N20 | C15 | 124.0° | 120.7° |
| C17 | C21 | C23 | 112.2° | 115.8° |
| C21 | C17 | C16 | 114.3° | 112.5° |
| C17 | C21 | H9 | 123.9° | 122.1° |
| C21 | C23 | S25 | 111.4° | 110.8° |
| C23 | C21 | H9 | 123.9° | 122.1° |
| C21 | C23 | H10 | 124.3° | 124.6° |
| C17 | C16 | C15 | 119.3° | 119.0° |
| C17 | C16 | S25 | 107.5° | 109.5° |
| N20 | C15 | C16 | 113.9° | 119.0° |
| N20 | C15 | N08 | 116.9° | 120.5° |
| C23 | S25 | C16 | 94.6° | 91.5° |
| S25 | C23 | H10 | 124.3° | 124.7° |
| C15 | C16 | S25 | 133.2° | 131.5° |
| C16 | C15 | N08 | 129.2° | 120.5° |
| C15 | N08 | C09 | 119.9° | 111.0° |
| C15 | N08 | C05 | 125.2° | 111.0° |
| C09 | N08 | C05 | 112.6° | 110.8° |
| N08 | C09 | C12 | 111.1° | 109.3° |
| N08 | C09 | H5 | 109.1° | 109.5° |
| N08 | C09 | H6 | 109.1° | 109.5° |
| N08 | C05 | C02 | 108.6° | 109.2° |
| N08 | C05 | H3 | 109.7° | 109.5° |
| N08 | C05 | H4 | 109.7° | 109.6° |
| C09 | C12 | O01 | 111.3° | 109.2° |
| C12 | C09 | H5 | 109.1° | 109.5° |
| C12 | C09 | H6 | 109.1° | 109.5° |
| C09 | C12 | H7 | 109.0° | 109.5° |
| C09 | C12 | H8 | 109.0° | 109.6° |
| C05 | C02 | O01 | 110.1° | 109.3° |
| C05 | C02 | H1 | 109.3° | 109.5° |
| C05 | C02 | H2 | 109.3° | 109.5° |
| C02 | C05 | H3 | 109.7° | 109.5° |
| C02 | C05 | H4 | 109.7° | 109.5° |
| C12 | O01 | C02 | 111.7° | 113.8° |
| O01 | C12 | H7 | 109.0° | 109.5° |
| O01 | C12 | H8 | 109.0° | 109.5° |
| O01 | C02 | H1 | 109.3° | 109.5° |
| O01 | C02 | H2 | 109.3° | 109.5° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H3 | C05 | H4 | 109.4° | 109.5° |
| H5 | C09 | H6 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.6° |
| H16 | C39 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C48 | C50 | C42 | H21 | 180.0° | 179.5° |
| C48 | C50 | C42 | C39 | 179.8° | 179.8° |
| C50 | C48 | C47 | H20 | 180.0° | 179.8° |
| C48 | C50 | C42 | C43 | 0.9° | 0.6° |
| C50 | C48 | C47 | F52 | 180.0° | 179.8° |
| C50 | C48 | C47 | C45 | 0.1° | 0.3° |
| C50 | C42 | C39 | C43 | 178.8° | 179.7° |
| C50 | C42 | C39 | N37 | 93.6° | 90.3° |
| C42 | C50 | C48 | C47 | 0.3° | 0.5° |
| C50 | C42 | C43 | C45 | 1.2° | 0.3° |
| C50 | C42 | C39 | H16 | 145.1° | 149.7° |
| C50 | C42 | C39 | H17 | 27.6° | 29.7° |
| C50 | C42 | C43 | H18 | 178.7° | 179.8° |
| C42 | C50 | C48 | H20 | 179.7° | 179.7° |
| C42 | C39 | N37 | H16 | 121.2° | 119.9° |
| C42 | C39 | N37 | H17 | 121.2° | 120.0° |
| C42 | C39 | N37 | C31 | 80.2° | 180.0° |
| C39 | C42 | C43 | C45 | 179.9° | 180.0° |
| C42 | C39 | N37 | H15 | 157.9° | 0.0° |
| C42 | C39 | H16 | H17 | 116.1° | 120.0° |
| C39 | C42 | C43 | H18 | 0.1° | 0.1° |
| C39 | C42 | C50 | H21 | 0.2° | 0.3° |
| N37 | C39 | C42 | C43 | 87.5° | 90.0° |
| C39 | N37 | C31 | H15 | 121.9° | 180.0° |
| C39 | N37 | C31 | C32 | 115.8° | 0.0° |
| C39 | N37 | C31 | C29 | 63.7° | 179.7° |
| N37 | C39 | H16 | H17 | 116.2° | 120.1° |
| C48 | C47 | F52 | C45 | 179.9° | 180.0° |
| C48 | C47 | C45 | C43 | 0.3° | 0.0° |
| C48 | C47 | C45 | H19 | 179.7° | 180.0° |
| C47 | C48 | C50 | H21 | 179.7° | 180.0° |
| C42 | C43 | C45 | C47 | 0.9° | 0.1° |
| C42 | C43 | C45 | H18 | 180.0° | 179.9° |
| C43 | C42 | C39 | H16 | 33.7° | 29.9° |
| C43 | C42 | C39 | H17 | 151.3° | 150.0° |
| C42 | C43 | C45 | H19 | 179.1° | 180.0° |
| C43 | C42 | C50 | H21 | 179.1° | 180.0° |
| N37 | C31 | C32 | C29 | 179.5° | 179.7° |
| N37 | C31 | C32 | C34 | 179.9° | 180.0° |
| N37 | C31 | C29 | C26 | 179.9° | 179.7° |
| N37 | C31 | C29 | H12 | 0.1° | 0.3° |
| N37 | C31 | C32 | H13 | 0.1° | 0.3° |
| C31 | N37 | C39 | H16 | 41.0° | 60.1° |
| C31 | N37 | C39 | H17 | 158.6° | 60.0° |
| F52 | C47 | C45 | C43 | 179.7° | 180.0° |
| F52 | C47 | C45 | H19 | 0.3° | 0.1° |
| F52 | C47 | C48 | H20 | 0.0° | 0.0° |
| C47 | C45 | C43 | H19 | 180.0° | 179.9° |
| C47 | C45 | C43 | H18 | 179.0° | 180.0° |
| C45 | C47 | C48 | H20 | 179.9° | 180.0° |
| C31 | C32 | C34 | H13 | 180.0° | 179.7° |
| C32 | C31 | C29 | C26 | 0.4° | 0.0° |
| C31 | C32 | C34 | O35 | 179.6° | 180.0° |
| C31 | C32 | C34 | C27 | 0.4° | 0.6° |
| C32 | C31 | C29 | H12 | 179.6° | 180.0° |
| C32 | C31 | N37 | H15 | 6.1° | 180.0° |
| C29 | C31 | C32 | C34 | 0.6° | 0.3° |
| C31 | C29 | C26 | H12 | 180.0° | 180.0° |
| C31 | C29 | C26 | C27 | 0.0° | 0.0° |
| C31 | C29 | C26 | C19 | 179.7° | 179.8° |
| C29 | C31 | C32 | H13 | 179.4° | 180.0° |
| C29 | C31 | N37 | H15 | 174.4° | 0.3° |
| C32 | C34 | O35 | C27 | 180.0° | 179.4° |
| C32 | C34 | C27 | C26 | 0.0° | 0.6° |
| C32 | C34 | C27 | H11 | 180.0° | 179.5° |
| C32 | C34 | O35 | H14 | 180.0° | 90.1° |
| C29 | C26 | C27 | C34 | 0.1° | 0.3° |
| C29 | C26 | C27 | C19 | 179.6° | 179.7° |
| C29 | C26 | C19 | N18 | 5.2° | 0.2° |
| C29 | C26 | C19 | N20 | 173.6° | 180.0° |
| C29 | C26 | C27 | H11 | 179.9° | 179.8° |
| O35 | C34 | C27 | C26 | 180.0° | 180.0° |
| O35 | C34 | C27 | H11 | 0.0° | 0.1° |
| O35 | C34 | C32 | H13 | 0.4° | 0.3° |
| C34 | C27 | C26 | H11 | 180.0° | 179.9° |
| C34 | C27 | C26 | C19 | 179.5° | 180.0° |
| C27 | C34 | C32 | H13 | 179.6° | 179.7° |
| C27 | C34 | O35 | H14 | 0.0° | 90.5° |
| C27 | C26 | C19 | N18 | 175.2° | 180.0° |
| C27 | C26 | C19 | N20 | 6.0° | 0.3° |
| C27 | C26 | C29 | H12 | 179.9° | 180.0° |
| C26 | C19 | N18 | N20 | 178.7° | 179.7° |
| C26 | C19 | N18 | C17 | 179.5° | 180.0° |
| C26 | C19 | N20 | C15 | 179.7° | 179.7° |
| C19 | C26 | C27 | H11 | 0.5° | 0.1° |
| C19 | C26 | C29 | H12 | 0.3° | 0.3° |
| C19 | N18 | C17 | C21 | 179.7° | 179.9° |
| C19 | N18 | C17 | C16 | 0.2° | 0.0° |
| N18 | C19 | N20 | C15 | 0.9° | 0.6° |
| C17 | N18 | C19 | N20 | 0.8° | 0.3° |
| N18 | C17 | C21 | C16 | 179.9° | 179.9° |
| N18 | C17 | C21 | C23 | 179.9° | 180.0° |
| N18 | C17 | C16 | C15 | 0.1° | 0.1° |
| N18 | C17 | C16 | S25 | 180.0° | 179.9° |
| N18 | C17 | C21 | H9 | 0.1° | 0.1° |
| C19 | N20 | C15 | C16 | 0.5° | 0.6° |
| C19 | N20 | C15 | N08 | 179.4° | 179.7° |
| C17 | C21 | C23 | H9 | 180.0° | 179.9° |
| C17 | C21 | C23 | S25 | 0.0° | 0.1° |
| C21 | C17 | C16 | C15 | 179.9° | 180.0° |
| C21 | C17 | C16 | S25 | 0.1° | 0.0° |
| C17 | C21 | C23 | H10 | 180.0° | 180.0° |
| C23 | C21 | C17 | C16 | 0.0° | 0.1° |
| C21 | C23 | S25 | H10 | 180.0° | 179.9° |
| C21 | C23 | S25 | C16 | 0.0° | 0.0° |
| C17 | C16 | C15 | N20 | 0.0° | 0.3° |
| C17 | C16 | S25 | C23 | 0.1° | 0.0° |
| C17 | C16 | C15 | S25 | 179.9° | 180.0° |
| C17 | C16 | C15 | N08 | 179.9° | 180.0° |
| C16 | C17 | C21 | H9 | 180.0° | 180.0° |
| N20 | C15 | C16 | N08 | 179.9° | 179.7° |
| N20 | C15 | C16 | S25 | 179.9° | 179.7° |
| N20 | C15 | N08 | C09 | 3.1° | 0.3° |
| N20 | C15 | N08 | C05 | 164.4° | 123.9° |
| C23 | S25 | C16 | C15 | 179.9° | 180.0° |
| S25 | C23 | C21 | H9 | 180.0° | 180.0° |
| C16 | C15 | N08 | C09 | 177.0° | 180.0° |
| C16 | C15 | N08 | C05 | 15.7° | 56.3° |
| S25 | C16 | C15 | N08 | 0.2° | 0.0° |
| C16 | S25 | C23 | H10 | 180.0° | 180.0° |
| C15 | N08 | C09 | C05 | 163.5° | 123.8° |
| C15 | N08 | C09 | C12 | 144.7° | 177.6° |
| C15 | N08 | C05 | C02 | 142.2° | 177.6° |
| C15 | N08 | C05 | H3 | 22.3° | 62.5° |
| C15 | N08 | C05 | H4 | 97.9° | 57.6° |
| C15 | N08 | C09 | H5 | 95.0° | 62.4° |
| C15 | N08 | C09 | H6 | 24.4° | 57.7° |
| N08 | C09 | C12 | H5 | 120.3° | 120.0° |
| N08 | C09 | C12 | H6 | 120.3° | 119.9° |
| C09 | N08 | C05 | C02 | 55.3° | 58.6° |
| N08 | C09 | C12 | O01 | 51.2° | 56.9° |
| C09 | N08 | C05 | H3 | 175.2° | 61.3° |
| C09 | N08 | C05 | H4 | 64.6° | 178.6° |
| N08 | C09 | H5 | H6 | 119.3° | 120.1° |
| N08 | C09 | C12 | H7 | 171.4° | 63.1° |
| N08 | C09 | C12 | H8 | 69.1° | 176.8° |
| C05 | N08 | C09 | C12 | 51.8° | 58.6° |
| N08 | C05 | C02 | H3 | 119.9° | 119.9° |
| N08 | C05 | C02 | H4 | 119.9° | 120.0° |
| N08 | C05 | C02 | O01 | 59.6° | 56.8° |
| N08 | C05 | C02 | H1 | 60.5° | 176.8° |
| N08 | C05 | C02 | H2 | 179.7° | 63.1° |
| N08 | C05 | H3 | H4 | 120.4° | 120.2° |
| C05 | N08 | C09 | H5 | 68.5° | 61.4° |
| C05 | N08 | C09 | H6 | 172.0° | 178.5° |
| C09 | C12 | O01 | H7 | 120.3° | 119.9° |
| C09 | C12 | O01 | H8 | 120.3° | 120.0° |
| C09 | C12 | O01 | C02 | 57.1° | 58.7° |
| C12 | C09 | H5 | H6 | 119.2° | 120.1° |
| C09 | C12 | H7 | H8 | 119.2° | 120.2° |
| C05 | C02 | O01 | C12 | 61.7° | 58.7° |
| C05 | C02 | O01 | H1 | 120.1° | 119.9° |
| C05 | C02 | O01 | H2 | 120.1° | 120.0° |
| C05 | C02 | H1 | H2 | 119.7° | 120.1° |
| C02 | C05 | H3 | H4 | 120.4° | 120.1° |
| C12 | O01 | C02 | H1 | 58.4° | 178.6° |
| C12 | O01 | C02 | H2 | 178.3° | 61.3° |
| O01 | C12 | C09 | H5 | 69.1° | 63.1° |
| O01 | C12 | C09 | H6 | 171.4° | 176.8° |
| O01 | C12 | H7 | H8 | 119.2° | 120.1° |
| O01 | C02 | H1 | H2 | 119.7° | 120.1° |
| O01 | C02 | C05 | H3 | 179.5° | 63.1° |
| O01 | C02 | C05 | H4 | 60.3° | 176.9° |
| C02 | O01 | C12 | H7 | 177.4° | 61.2° |
| C02 | O01 | C12 | H8 | 63.1° | 178.6° |
| H1 | C02 | C05 | H3 | 59.4° | 56.9° |
| H1 | C02 | C05 | H4 | 179.6° | 63.2° |
| H2 | C02 | C05 | H3 | 60.4° | 177.0° |
| H2 | C02 | C05 | H4 | 59.8° | 56.9° |
| H5 | C09 | C12 | H7 | 51.1° | 176.9° |
| H5 | C09 | C12 | H8 | 170.6° | 56.8° |
| H6 | C09 | C12 | H7 | 68.3° | 56.8° |
| H6 | C09 | C12 | H8 | 51.2° | 63.4° |
| H9 | C21 | C23 | H10 | 0.0° | 0.1° |
| H15 | N37 | C39 | H16 | 80.9° | 120.0° |
| H15 | N37 | C39 | H17 | 36.7° | 119.9° |
| H18 | C43 | C45 | H19 | 1.0° | 0.1° |
| H20 | C48 | C50 | H21 | 0.3° | 0.2° |
