6YA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C30 | sing | 1.40Å | 1.33Å | |
| F33 | C30 | sing | 1.40Å | 1.34Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C30 | F31 | sing | 1.40Å | 1.39Å | |
| C29 | N22 | sing | 1.46Å | 1.44Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.48Å | Aromatic |
| O16 | S14 | doub | 1.42Å | 1.41Å | |
| C27 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.39Å | 1.43Å | |
| N22 | C20 | sing | 1.35Å | 1.41Å | |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | S14 | sing | 1.81Å | 1.74Å | |
| S14 | O15 | doub | 1.42Å | 1.45Å | |
| S14 | C13 | sing | 1.81Å | 1.80Å | |
| N26 | C25 | doub | 1.32Å | 1.37Å | Aromatic |
| C20 | O21 | doub | 1.22Å | 1.24Å | |
| C20 | N19 | sing | 1.35Å | 1.43Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | N19 | sing | 1.39Å | 1.42Å | |
| N19 | C18 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | N03 | sing | 1.47Å | 1.47Å | |
| C18 | C02 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | sing | 1.37Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | doub | 1.34Å | 1.41Å | Aromatic |
| C04 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C01 | C05 | sing | 1.46Å | 1.47Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C09 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.43Å | Aromatic |
| C07 | CL8 | sing | 1.74Å | 1.74Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C30 | F33 | 109.6° | 109.4° |
| F32 | C30 | C29 | 108.0° | 109.4° |
| F32 | C30 | F31 | 108.9° | 109.5° |
| F33 | C30 | C29 | 109.8° | 109.5° |
| F33 | C30 | F31 | 109.2° | 109.5° |
| C29 | C30 | F31 | 111.3° | 109.5° |
| C30 | C29 | N22 | 113.0° | 109.4° |
| C30 | C29 | H19 | 108.6° | 109.5° |
| C30 | C29 | H20 | 108.6° | 109.5° |
| C29 | N22 | C23 | 126.6° | 125.9° |
| C29 | N22 | C20 | 125.7° | 125.7° |
| N22 | C29 | H19 | 108.6° | 109.5° |
| N22 | C29 | H20 | 108.6° | 109.4° |
| C27 | C28 | C23 | 120.0° | 118.7° |
| C28 | C27 | N26 | 120.7° | 121.1° |
| C27 | C28 | H7 | 120.0° | 120.6° |
| C28 | C27 | H18 | 119.7° | 119.4° |
| C28 | C23 | N22 | 135.2° | 134.4° |
| C28 | C23 | C24 | 116.5° | 118.6° |
| C23 | C28 | H7 | 120.0° | 120.7° |
| O16 | S14 | C17 | 111.4° | 108.6° |
| O16 | S14 | O15 | 101.0° | 119.2° |
| O16 | S14 | C13 | 111.6° | 108.6° |
| C27 | N26 | C25 | 122.1° | 122.2° |
| N26 | C27 | H18 | 119.7° | 119.5° |
| C23 | N22 | C20 | 107.8° | 108.4° |
| N22 | C23 | C24 | 108.3° | 106.9° |
| N22 | C20 | O21 | 126.1° | 125.2° |
| N22 | C20 | N19 | 107.8° | 109.6° |
| C23 | C24 | C25 | 120.1° | 119.0° |
| C23 | C24 | N19 | 107.8° | 106.7° |
| C17 | S14 | O15 | 110.9° | 108.6° |
| C17 | S14 | C13 | 110.5° | 101.9° |
| S14 | C17 | H4 | 109.5° | 109.5° |
| S14 | C17 | H5 | 109.5° | 109.5° |
| S14 | C17 | H6 | 109.5° | 109.5° |
| O15 | S14 | C13 | 111.1° | 108.6° |
| S14 | C13 | C12 | 111.0° | 109.4° |
| S14 | C13 | H2 | 109.1° | 109.5° |
| S14 | C13 | H3 | 109.1° | 109.5° |
| N26 | C25 | C24 | 120.6° | 120.4° |
| N26 | C25 | H17 | 119.7° | 119.8° |
| O21 | C20 | N19 | 126.1° | 125.2° |
| C20 | N19 | C24 | 108.4° | 108.3° |
| C20 | N19 | C18 | 126.6° | 125.8° |
| C25 | C24 | N19 | 132.1° | 134.3° |
| C24 | C25 | H17 | 119.7° | 119.8° |
| C24 | N19 | C18 | 125.0° | 125.9° |
| N19 | C18 | C02 | 108.2° | 109.5° |
| N19 | C18 | H15 | 109.8° | 109.5° |
| N19 | C18 | H16 | 109.8° | 109.5° |
| C13 | C12 | C11 | 107.2° | 109.4° |
| C12 | C13 | H2 | 109.1° | 109.4° |
| C12 | C13 | H3 | 109.1° | 109.4° |
| C13 | C12 | H13 | 110.0° | 109.5° |
| C13 | C12 | H14 | 110.0° | 109.5° |
| C12 | C11 | N03 | 115.3° | 109.5° |
| C12 | C11 | H11 | 108.0° | 109.5° |
| C12 | C11 | H12 | 108.0° | 109.5° |
| C11 | C12 | H13 | 110.0° | 109.4° |
| C11 | C12 | H14 | 110.0° | 109.5° |
| C11 | N03 | C02 | 123.5° | 125.0° |
| C11 | N03 | C04 | 126.4° | 125.1° |
| N03 | C11 | H11 | 108.0° | 109.4° |
| N03 | C11 | H12 | 108.0° | 109.5° |
| C18 | C02 | N03 | 126.0° | 125.0° |
| C18 | C02 | C01 | 126.1° | 125.0° |
| C02 | C18 | H15 | 109.8° | 109.5° |
| C02 | C18 | H16 | 109.8° | 109.5° |
| C02 | N03 | C04 | 110.2° | 109.9° |
| N03 | C02 | C01 | 107.9° | 109.9° |
| N03 | C04 | C10 | 132.1° | 133.4° |
| N03 | C04 | C05 | 108.3° | 107.1° |
| C02 | C01 | C05 | 107.9° | 107.0° |
| C02 | C01 | H8 | 126.0° | 126.5° |
| C10 | C04 | C05 | 119.6° | 119.5° |
| C04 | C10 | C09 | 119.9° | 119.9° |
| C04 | C10 | H1 | 120.0° | 120.1° |
| C04 | C05 | C01 | 105.7° | 106.1° |
| C04 | C05 | C06 | 120.4° | 119.9° |
| C01 | C05 | C06 | 133.9° | 134.0° |
| C05 | C01 | H8 | 126.1° | 126.5° |
| C10 | C09 | C07 | 120.6° | 120.7° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H10 | 119.7° | 119.7° |
| C05 | C06 | C07 | 119.7° | 119.6° |
| C05 | C06 | H9 | 120.2° | 120.2° |
| C09 | C07 | C06 | 119.8° | 120.4° |
| C09 | C07 | CL8 | 119.5° | 119.8° |
| C07 | C09 | H10 | 119.7° | 119.7° |
| C06 | C07 | CL8 | 120.8° | 119.8° |
| C07 | C06 | H9 | 120.1° | 120.2° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.4° | 109.4° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C30 | F33 | C29 | 118.5° | 119.9° |
| F32 | C30 | F33 | F31 | 119.2° | 120.0° |
| F32 | C30 | C29 | F31 | 119.5° | 120.0° |
| F32 | C30 | C29 | N22 | 162.9° | 179.5° |
| F32 | C30 | C29 | H19 | 42.4° | 60.5° |
| F32 | C30 | C29 | H20 | 76.5° | 59.6° |
| F33 | C30 | C29 | F31 | 121.1° | 120.1° |
| F33 | C30 | C29 | N22 | 77.7° | 59.6° |
| F33 | C30 | C29 | H19 | 161.8° | 179.6° |
| F33 | C30 | C29 | H20 | 42.9° | 60.4° |
| C30 | C29 | N22 | H19 | 120.5° | 120.0° |
| C30 | C29 | N22 | H20 | 120.5° | 120.0° |
| C30 | C29 | N22 | C23 | 106.2° | 90.3° |
| C30 | C29 | N22 | C20 | 75.2° | 89.6° |
| C30 | C29 | H19 | H20 | 118.4° | 120.0° |
| F31 | C30 | C29 | N22 | 43.4° | 60.5° |
| F31 | C30 | C29 | H19 | 77.1° | 59.5° |
| F31 | C30 | C29 | H20 | 163.9° | 179.6° |
| C29 | N22 | C23 | C28 | 1.2° | 0.2° |
| C29 | N22 | C23 | C20 | 178.8° | 179.9° |
| C29 | N22 | C23 | C24 | 179.2° | 180.0° |
| C29 | N22 | C20 | O21 | 1.0° | 0.1° |
| C29 | N22 | C20 | N19 | 179.4° | 179.9° |
| N22 | C29 | H19 | H20 | 118.4° | 120.0° |
| C27 | C28 | C23 | H7 | 180.0° | 179.9° |
| C28 | C27 | N26 | H18 | 180.0° | 179.9° |
| C27 | C28 | C23 | N22 | 179.6° | 180.0° |
| C27 | C28 | C23 | C24 | 0.1° | 0.2° |
| C28 | C27 | N26 | C25 | 0.2° | 0.1° |
| C23 | C28 | C27 | N26 | 0.1° | 0.1° |
| C28 | C23 | N22 | C24 | 179.6° | 179.8° |
| C28 | C23 | N22 | C20 | 179.9° | 179.9° |
| C28 | C23 | C24 | C25 | 0.1° | 0.1° |
| C28 | C23 | C24 | N19 | 179.7° | 179.8° |
| C23 | C28 | C27 | H18 | 179.9° | 180.0° |
| O16 | S14 | C17 | O15 | 111.7° | 131.0° |
| O16 | S14 | C17 | C13 | 124.6° | 114.5° |
| O16 | S14 | O15 | C13 | 118.5° | 125.0° |
| O16 | S14 | C13 | C12 | 47.4° | 67.5° |
| O16 | S14 | C13 | H2 | 72.9° | 52.5° |
| O16 | S14 | C13 | H3 | 167.6° | 172.5° |
| O16 | S14 | C17 | H4 | 180.0° | 65.5° |
| O16 | S14 | C17 | H5 | 60.0° | 54.5° |
| O16 | S14 | C17 | H6 | 60.0° | 174.5° |
| C27 | N26 | C25 | C24 | 0.2° | 0.2° |
| N26 | C27 | C28 | H7 | 179.9° | 179.9° |
| C27 | N26 | C25 | H17 | 179.7° | 179.7° |
| C23 | N22 | C20 | O21 | 179.8° | 180.0° |
| C23 | N22 | C20 | N19 | 0.6° | 0.2° |
| N22 | C23 | C24 | C25 | 179.8° | 179.9° |
| N22 | C23 | C24 | N19 | 0.0° | 0.0° |
| N22 | C23 | C28 | H7 | 0.4° | 0.1° |
| C23 | N22 | C29 | H19 | 133.3° | 149.8° |
| C23 | N22 | C29 | H20 | 14.3° | 29.7° |
| C20 | N22 | C23 | C24 | 0.4° | 0.1° |
| N22 | C20 | O21 | N19 | 179.5° | 179.7° |
| N22 | C20 | N19 | C24 | 0.6° | 0.2° |
| N22 | C20 | N19 | C18 | 179.7° | 179.8° |
| C20 | N22 | C29 | H19 | 45.3° | 30.4° |
| C20 | N22 | C29 | H20 | 164.3° | 150.4° |
| C23 | C24 | C25 | N26 | 0.2° | 0.1° |
| C23 | C24 | N19 | C20 | 0.3° | 0.1° |
| C23 | C24 | C25 | N19 | 179.8° | 180.0° |
| C23 | C24 | N19 | C18 | 179.5° | 179.9° |
| C24 | C23 | C28 | H7 | 179.9° | 179.8° |
| C23 | C24 | C25 | H17 | 179.8° | 179.8° |
| C17 | S14 | O15 | C13 | 123.3° | 110.0° |
| C17 | S14 | C13 | C12 | 171.8° | 178.0° |
| C17 | S14 | C13 | H2 | 51.6° | 62.0° |
| C17 | S14 | C13 | H3 | 67.9° | 58.1° |
| S14 | C17 | H4 | H5 | 120.0° | 120.1° |
| S14 | C17 | H4 | H6 | 120.0° | 120.0° |
| S14 | C17 | H5 | H6 | 120.0° | 120.0° |
| O15 | S14 | C13 | C12 | 64.6° | 63.6° |
| O15 | S14 | C13 | H2 | 175.2° | 176.4° |
| O15 | S14 | C13 | H3 | 55.7° | 56.4° |
| O15 | S14 | C17 | H4 | 68.3° | 65.5° |
| O15 | S14 | C17 | H5 | 171.7° | 174.4° |
| O15 | S14 | C17 | H6 | 51.7° | 54.5° |
| S14 | C13 | C12 | H2 | 120.2° | 120.0° |
| S14 | C13 | C12 | H3 | 120.2° | 120.0° |
| S14 | C13 | C12 | C11 | 163.8° | 177.6° |
| S14 | C13 | H2 | H3 | 119.3° | 120.1° |
| C13 | S14 | C17 | H4 | 55.4° | 179.9° |
| C13 | S14 | C17 | H5 | 64.6° | 60.0° |
| C13 | S14 | C17 | H6 | 175.4° | 60.0° |
| S14 | C13 | C12 | H13 | 76.6° | 62.5° |
| S14 | C13 | C12 | H14 | 44.1° | 57.6° |
| N26 | C25 | C24 | H17 | 180.0° | 179.9° |
| N26 | C25 | C24 | N19 | 179.5° | 180.0° |
| C25 | N26 | C27 | H18 | 179.8° | 179.8° |
| O21 | C20 | N19 | C24 | 179.9° | 180.0° |
| O21 | C20 | N19 | C18 | 0.7° | 0.0° |
| C20 | N19 | C24 | C25 | 179.9° | 179.9° |
| C20 | N19 | C24 | C18 | 179.1° | 180.0° |
| C20 | N19 | C18 | C02 | 107.3° | 84.9° |
| C20 | N19 | C18 | H15 | 132.8° | 35.1° |
| C20 | N19 | C18 | H16 | 12.4° | 155.1° |
| C25 | C24 | N19 | C18 | 0.8° | 0.1° |
| C24 | N19 | C18 | C02 | 71.6° | 95.2° |
| C24 | N19 | C18 | H15 | 48.2° | 144.8° |
| C24 | N19 | C18 | H16 | 168.6° | 24.8° |
| N19 | C24 | C25 | H17 | 0.5° | 0.1° |
| N19 | C18 | C02 | H15 | 119.8° | 120.0° |
| N19 | C18 | C02 | H16 | 119.8° | 120.0° |
| N19 | C18 | C02 | N03 | 67.4° | 154.9° |
| N19 | C18 | C02 | C01 | 111.4° | 25.2° |
| N19 | C18 | H15 | H16 | 120.6° | 120.0° |
| C13 | C12 | C11 | H13 | 119.7° | 120.0° |
| C13 | C12 | C11 | H14 | 119.6° | 120.0° |
| C13 | C12 | C11 | N03 | 159.7° | 176.4° |
| C12 | C13 | H2 | H3 | 119.3° | 120.0° |
| C13 | C12 | C11 | H11 | 79.4° | 63.6° |
| C13 | C12 | C11 | H12 | 38.8° | 56.4° |
| C13 | C12 | H13 | H14 | 121.0° | 120.0° |
| C12 | C11 | N03 | H11 | 120.9° | 120.0° |
| C12 | C11 | N03 | H12 | 120.9° | 120.0° |
| C12 | C11 | N03 | C02 | 120.5° | 92.9° |
| C12 | C11 | N03 | C04 | 61.3° | 87.1° |
| C11 | C12 | C13 | H2 | 43.5° | 62.5° |
| C11 | C12 | C13 | H3 | 76.0° | 57.5° |
| C12 | C11 | H11 | H12 | 117.3° | 120.0° |
| C11 | C12 | H13 | H14 | 121.0° | 120.0° |
| C11 | N03 | C02 | C18 | 1.6° | 0.1° |
| C11 | N03 | C02 | C04 | 178.4° | 179.9° |
| C11 | N03 | C02 | C01 | 179.3° | 180.0° |
| C11 | N03 | C04 | C10 | 0.8° | 0.1° |
| C11 | N03 | C04 | C05 | 179.0° | 180.0° |
| N03 | C11 | H11 | H12 | 117.4° | 120.0° |
| N03 | C11 | C12 | H13 | 40.0° | 63.6° |
| N03 | C11 | C12 | H14 | 80.7° | 56.5° |
| C18 | C02 | N03 | C01 | 179.0° | 180.0° |
| C18 | C02 | N03 | C04 | 180.0° | 180.0° |
| C18 | C02 | C01 | C05 | 179.9° | 179.9° |
| C18 | C02 | C01 | H8 | 0.1° | 0.0° |
| C02 | C18 | H15 | H16 | 120.6° | 120.0° |
| C02 | N03 | C04 | C10 | 179.1° | 180.0° |
| C02 | N03 | C04 | C05 | 0.6° | 0.0° |
| N03 | C02 | C01 | C05 | 0.9° | 0.0° |
| N03 | C02 | C01 | H8 | 179.1° | 180.0° |
| C02 | N03 | C11 | H11 | 0.3° | 147.1° |
| C02 | N03 | C11 | H12 | 118.6° | 27.1° |
| N03 | C02 | C18 | H15 | 172.7° | 34.9° |
| N03 | C02 | C18 | H16 | 52.3° | 85.1° |
| C04 | N03 | C02 | C01 | 0.9° | 0.0° |
| N03 | C04 | C10 | C05 | 179.7° | 179.9° |
| N03 | C04 | C05 | C01 | 0.1° | 0.1° |
| N03 | C04 | C10 | C09 | 179.6° | 180.0° |
| N03 | C04 | C05 | C06 | 179.7° | 180.0° |
| N03 | C04 | C10 | H1 | 0.4° | 0.2° |
| C04 | N03 | C11 | H11 | 177.8° | 33.0° |
| C04 | N03 | C11 | H12 | 59.5° | 152.9° |
| C02 | C01 | C05 | C04 | 0.5° | 0.0° |
| C02 | C01 | C05 | H8 | 180.0° | 180.0° |
| C02 | C01 | C05 | C06 | 179.7° | 180.0° |
| C01 | C02 | C18 | H15 | 8.4° | 145.2° |
| C01 | C02 | C18 | H16 | 128.8° | 94.8° |
| C10 | C04 | C05 | C01 | 179.7° | 180.0° |
| C04 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C04 | C05 | C06 | 0.5° | 0.1° |
| C04 | C10 | C09 | C07 | 0.5° | 0.1° |
| C04 | C10 | C09 | H10 | 179.5° | 179.7° |
| C04 | C05 | C01 | C06 | 179.8° | 179.9° |
| C05 | C04 | C10 | C09 | 0.7° | 0.1° |
| C04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | C04 | C10 | H1 | 179.3° | 179.7° |
| C04 | C05 | C01 | H8 | 179.5° | 180.0° |
| C04 | C05 | C06 | H9 | 179.9° | 179.9° |
| C01 | C05 | C06 | C07 | 179.9° | 180.0° |
| C01 | C05 | C06 | H9 | 0.1° | 0.0° |
| C10 | C09 | C07 | H10 | 180.0° | 179.6° |
| C10 | C09 | C07 | C06 | 0.1° | 0.1° |
| C10 | C09 | C07 | CL8 | 179.8° | 180.0° |
| C05 | C06 | C07 | C09 | 0.1° | 0.1° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | CL8 | 180.0° | 180.0° |
| C06 | C05 | C01 | H8 | 0.3° | 0.1° |
| C09 | C07 | C06 | CL8 | 179.9° | 179.9° |
| C07 | C09 | C10 | H1 | 179.5° | 179.7° |
| C09 | C07 | C06 | H9 | 179.9° | 179.9° |
| C06 | C07 | C09 | H10 | 179.9° | 179.7° |
| CL8 | C07 | C06 | H9 | 0.0° | 0.0° |
| CL8 | C07 | C09 | H10 | 0.3° | 0.4° |
| H1 | C10 | C09 | H10 | 0.5° | 0.1° |
| H2 | C13 | C12 | H13 | 163.2° | 57.5° |
| H2 | C13 | C12 | H14 | 76.1° | 177.6° |
| H3 | C13 | C12 | H13 | 43.7° | 177.5° |
| H3 | C13 | C12 | H14 | 164.4° | 62.4° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C28 | C27 | H18 | 0.1° | 0.1° |
| H11 | C11 | C12 | H13 | 160.9° | 56.4° |
| H11 | C11 | C12 | H14 | 40.2° | 176.4° |
| H12 | C11 | C12 | H13 | 80.8° | 176.4° |
| H12 | C11 | C12 | H14 | 158.5° | 63.5° |
