A1EC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C29 | sing | 1.35Å | 1.35Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.30Å | |
| C24 | C22 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.49Å | |
| C22 | N21 | sing | 1.35Å | 1.46Å | |
| C22 | O23 | doub | 1.21Å | 1.17Å | |
| N21 | C19 | sing | 1.35Å | 1.46Å | |
| C03 | N04 | doub | 1.29Å | 1.35Å | Aromatic |
| C03 | S07 | sing | 1.76Å | 1.58Å | Aromatic |
| N04 | N05 | sing | 1.26Å | 1.48Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.44Å | |
| C19 | S20 | doub | 1.71Å | 1.60Å | |
| N18 | C15 | sing | 1.40Å | 1.45Å | |
| N05 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.59Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | N08 | sing | 1.39Å | 1.41Å | |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | S09 | sing | 1.76Å | 1.85Å | |
| N08 | S09 | sing | 1.66Å | 1.72Å | |
| S09 | O10 | doub | 1.42Å | 1.46Å | |
| S09 | O11 | doub | 1.42Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| N08 | H18 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C29 | C28 | 119.5° | 120.0° |
| F32 | C29 | C30 | 118.9° | 120.0° |
| C29 | C28 | C27 | 119.5° | 120.0° |
| C28 | C29 | C30 | 121.6° | 120.0° |
| C29 | C28 | H5 | 120.3° | 120.0° |
| C28 | C27 | C26 | 119.5° | 120.0° |
| C27 | C28 | H5 | 120.2° | 120.0° |
| C28 | C27 | H15 | 120.3° | 120.0° |
| C29 | C30 | C31 | 118.6° | 120.0° |
| C29 | C30 | H16 | 120.7° | 120.0° |
| C27 | C26 | C31 | 120.5° | 120.0° |
| C27 | C26 | C25 | 120.4° | 120.0° |
| C26 | C27 | H15 | 120.2° | 120.0° |
| C30 | C31 | C26 | 120.2° | 120.0° |
| C31 | C30 | H16 | 120.7° | 120.0° |
| C30 | C31 | H17 | 119.9° | 120.0° |
| C31 | C26 | C25 | 119.1° | 120.0° |
| C26 | C31 | H17 | 119.9° | 119.9° |
| C26 | C25 | C24 | 114.2° | 109.5° |
| C26 | C25 | H13 | 108.3° | 109.5° |
| C26 | C25 | H14 | 108.3° | 109.5° |
| C25 | C24 | C22 | 125.8° | 109.5° |
| C25 | C24 | H3 | 105.3° | 109.5° |
| C25 | C24 | H4 | 105.3° | 109.5° |
| C24 | C25 | H13 | 108.3° | 109.5° |
| C24 | C25 | H14 | 108.3° | 109.4° |
| C24 | C22 | N21 | 122.6° | 120.0° |
| C24 | C22 | O23 | 114.7° | 120.0° |
| C22 | C24 | H3 | 105.3° | 109.5° |
| C22 | C24 | H4 | 105.2° | 109.5° |
| C01 | C02 | C03 | 115.0° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 108.1° | 109.5° |
| C01 | C02 | H10 | 108.1° | 109.5° |
| C02 | C03 | N04 | 131.7° | 126.1° |
| C02 | C03 | S07 | 116.2° | 126.0° |
| C03 | C02 | H9 | 108.1° | 109.5° |
| C03 | C02 | H10 | 108.1° | 109.5° |
| N21 | C22 | O23 | 122.7° | 120.1° |
| C22 | N21 | C19 | 127.4° | 120.0° |
| C22 | N21 | H20 | 116.3° | 120.1° |
| N21 | C19 | N18 | 115.9° | 120.0° |
| N21 | C19 | S20 | 124.8° | 120.0° |
| C19 | N21 | H20 | 116.3° | 120.0° |
| N04 | C03 | S07 | 112.1° | 107.9° |
| C03 | N04 | N05 | 109.2° | 118.0° |
| C03 | S07 | C06 | 97.2° | 88.9° |
| N04 | N05 | C06 | 109.5° | 117.6° |
| N18 | C19 | S20 | 119.3° | 120.0° |
| C19 | N18 | C15 | 128.5° | 120.0° |
| C19 | N18 | H19 | 115.8° | 120.0° |
| N18 | C15 | C16 | 119.8° | 120.1° |
| N18 | C15 | C14 | 122.2° | 120.1° |
| C15 | N18 | H19 | 115.7° | 120.0° |
| N05 | C06 | S07 | 112.0° | 107.7° |
| N05 | C06 | N08 | 131.4° | 126.2° |
| C15 | C16 | C17 | 121.0° | 119.9° |
| C16 | C15 | C14 | 117.8° | 119.8° |
| C15 | C16 | H12 | 119.5° | 120.0° |
| C16 | C17 | C12 | 122.9° | 120.1° |
| C16 | C17 | H2 | 118.6° | 120.0° |
| C17 | C16 | H12 | 119.5° | 120.1° |
| S07 | C06 | N08 | 116.6° | 126.2° |
| C15 | C14 | C13 | 119.8° | 119.9° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C06 | N08 | S09 | 109.0° | 120.0° |
| C06 | N08 | H18 | 109.6° | 120.0° |
| C17 | C12 | C13 | 114.5° | 120.1° |
| C17 | C12 | S09 | 123.6° | 119.9° |
| C12 | C17 | H2 | 118.6° | 119.9° |
| C14 | C13 | C12 | 123.9° | 120.1° |
| C14 | C13 | H1 | 118.1° | 119.9° |
| C13 | C14 | H11 | 120.1° | 120.1° |
| C13 | C12 | S09 | 121.8° | 119.9° |
| C12 | C13 | H1 | 118.0° | 120.0° |
| C12 | S09 | N08 | 117.9° | 107.3° |
| C12 | S09 | O10 | 111.2° | 106.4° |
| C12 | S09 | O11 | 109.5° | 106.4° |
| N08 | S09 | O10 | 110.1° | 106.4° |
| N08 | S09 | O11 | 104.2° | 106.4° |
| S09 | N08 | H18 | 109.6° | 120.0° |
| O10 | S09 | O11 | 102.6° | 123.1° |
| H3 | C24 | H4 | 109.4° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H9 | C02 | H10 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C29 | C28 | C30 | 179.9° | 179.8° |
| F32 | C29 | C28 | C27 | 179.7° | 180.0° |
| F32 | C29 | C30 | C31 | 178.3° | 179.8° |
| F32 | C29 | C28 | H5 | 0.3° | 0.2° |
| F32 | C29 | C30 | H16 | 1.6° | 0.2° |
| C29 | C28 | C27 | H5 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.2° | 0.0° |
| C28 | C29 | C30 | C31 | 1.5° | 0.5° |
| C29 | C28 | C27 | H15 | 179.8° | 180.0° |
| C28 | C29 | C30 | H16 | 178.5° | 180.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C28 | C27 | C26 | H15 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 0.7° | 0.0° |
| C28 | C27 | C26 | C25 | 179.3° | 179.7° |
| C29 | C30 | C31 | H16 | 180.0° | 179.6° |
| C29 | C30 | C31 | C26 | 2.5° | 0.5° |
| C30 | C29 | C28 | H5 | 179.8° | 180.0° |
| C29 | C30 | C31 | H17 | 177.5° | 179.5° |
| C27 | C26 | C31 | C30 | 2.1° | 0.2° |
| C27 | C26 | C31 | C25 | 178.6° | 179.8° |
| C27 | C26 | C25 | C24 | 137.5° | 89.7° |
| C26 | C27 | C28 | H5 | 179.8° | 179.8° |
| C27 | C26 | C25 | H13 | 101.8° | 150.3° |
| C27 | C26 | C25 | H14 | 16.8° | 30.2° |
| C27 | C26 | C31 | H17 | 177.9° | 179.7° |
| C30 | C31 | C26 | H17 | 180.0° | 179.9° |
| C30 | C31 | C26 | C25 | 179.3° | 180.0° |
| C31 | C26 | C25 | C24 | 41.1° | 90.0° |
| C31 | C26 | C25 | H13 | 79.6° | 30.0° |
| C31 | C26 | C25 | H14 | 161.8° | 150.0° |
| C31 | C26 | C27 | H15 | 179.2° | 179.9° |
| C26 | C31 | C30 | H16 | 177.5° | 180.0° |
| C26 | C25 | C24 | H13 | 120.7° | 120.1° |
| C26 | C25 | C24 | H14 | 120.7° | 120.0° |
| C26 | C25 | C24 | C22 | 178.6° | 180.0° |
| C26 | C25 | C24 | H3 | 56.4° | 60.0° |
| C26 | C25 | C24 | H4 | 59.3° | 60.0° |
| C26 | C25 | H13 | H14 | 117.9° | 120.1° |
| C25 | C26 | C27 | H15 | 0.6° | 0.3° |
| C25 | C26 | C31 | H17 | 0.7° | 0.0° |
| C25 | C24 | C22 | H3 | 122.2° | 120.0° |
| C25 | C24 | C22 | H4 | 122.2° | 120.1° |
| C25 | C24 | C22 | N21 | 19.7° | 180.0° |
| C25 | C24 | C22 | O23 | 162.1° | 0.0° |
| C25 | C24 | H3 | H4 | 112.7° | 120.0° |
| C24 | C25 | H13 | H14 | 117.9° | 119.9° |
| C24 | C22 | N21 | O23 | 178.1° | 180.0° |
| C24 | C22 | N21 | C19 | 178.8° | 179.9° |
| C22 | C24 | H3 | H4 | 112.6° | 120.0° |
| C22 | C24 | C25 | H13 | 60.7° | 60.0° |
| C22 | C24 | C25 | H14 | 57.8° | 59.9° |
| C24 | C22 | N21 | H20 | 1.2° | 0.0° |
| C01 | C02 | C03 | H9 | 120.8° | 120.0° |
| C01 | C02 | C03 | H10 | 120.8° | 120.1° |
| C01 | C02 | C03 | N04 | 66.2° | 90.0° |
| C01 | C02 | C03 | S07 | 115.0° | 90.3° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | H9 | H10 | 117.5° | 120.0° |
| C02 | C03 | N04 | S07 | 178.9° | 179.8° |
| C02 | C03 | N04 | N05 | 178.9° | 180.0° |
| C02 | C03 | S07 | C06 | 178.4° | 179.9° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | C01 | H8 | 60.0° | 60.0° |
| C03 | C02 | H9 | H10 | 117.5° | 120.0° |
| C22 | N21 | C19 | H20 | 180.0° | 179.9° |
| C22 | N21 | C19 | N18 | 178.7° | 180.0° |
| C22 | N21 | C19 | S20 | 0.0° | 0.0° |
| N21 | C22 | C24 | H3 | 102.5° | 60.0° |
| N21 | C22 | C24 | H4 | 141.9° | 60.0° |
| O23 | C22 | N21 | C19 | 0.7° | 0.0° |
| O23 | C22 | C24 | H3 | 75.7° | 120.0° |
| O23 | C22 | C24 | H4 | 39.8° | 120.0° |
| O23 | C22 | N21 | H20 | 179.3° | 179.9° |
| N21 | C19 | N18 | S20 | 178.7° | 180.0° |
| N21 | C19 | N18 | C15 | 178.0° | 174.5° |
| N21 | C19 | N18 | H19 | 2.0° | 5.5° |
| C03 | N04 | N05 | C06 | 0.8° | 0.1° |
| N04 | C03 | S07 | C06 | 2.5° | 0.3° |
| N04 | C03 | C02 | H9 | 54.6° | 30.0° |
| N04 | C03 | C02 | H10 | 173.0° | 150.0° |
| S07 | C03 | N04 | N05 | 2.2° | 0.2° |
| C03 | S07 | C06 | N05 | 2.0° | 0.4° |
| C03 | S07 | C06 | N08 | 175.4° | 179.9° |
| S07 | C03 | C02 | H9 | 124.2° | 149.7° |
| S07 | C03 | C02 | H10 | 5.8° | 29.8° |
| N04 | N05 | C06 | S07 | 0.9° | 0.3° |
| N04 | N05 | C06 | N08 | 176.0° | 179.9° |
| C19 | N18 | C15 | H19 | 180.0° | 180.0° |
| C19 | N18 | C15 | C16 | 57.4° | 138.1° |
| C19 | N18 | C15 | C14 | 127.9° | 41.9° |
| N18 | C19 | N21 | H20 | 1.4° | 0.1° |
| S20 | C19 | N18 | C15 | 3.3° | 5.5° |
| S20 | C19 | N18 | H19 | 176.7° | 174.4° |
| S20 | C19 | N21 | H20 | 180.0° | 180.0° |
| N18 | C15 | C16 | C14 | 174.9° | 180.0° |
| N18 | C15 | C16 | C17 | 178.5° | 179.8° |
| N18 | C15 | C14 | C13 | 177.4° | 180.0° |
| N18 | C15 | C14 | H11 | 2.6° | 0.0° |
| N18 | C15 | C16 | H12 | 1.5° | 0.0° |
| N05 | C06 | S07 | N08 | 177.4° | 179.8° |
| N05 | C06 | N08 | S09 | 111.6° | 0.0° |
| N05 | C06 | N08 | H18 | 8.3° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 3.5° | 0.4° |
| C16 | C15 | C14 | C13 | 2.6° | 0.0° |
| C15 | C16 | C17 | H2 | 176.5° | 179.9° |
| C16 | C15 | C14 | H11 | 177.3° | 180.0° |
| C16 | C15 | N18 | H19 | 122.6° | 41.9° |
| C17 | C16 | C15 | C14 | 3.6° | 0.2° |
| C16 | C17 | C12 | H2 | 180.0° | 179.6° |
| C16 | C17 | C12 | C13 | 2.1° | 0.4° |
| C16 | C17 | C12 | S09 | 179.0° | 179.5° |
| S07 | C06 | N08 | S09 | 65.2° | 179.7° |
| S07 | C06 | N08 | H18 | 174.8° | 0.3° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.5° | 0.0° |
| C15 | C14 | C13 | H1 | 178.5° | 179.8° |
| C14 | C15 | C16 | H12 | 176.4° | 180.0° |
| C14 | C15 | N18 | H19 | 52.1° | 138.1° |
| C06 | N08 | S09 | C12 | 13.8° | 65.0° |
| C06 | N08 | S09 | H18 | 119.9° | 180.0° |
| C06 | N08 | S09 | O10 | 115.2° | 48.6° |
| C06 | N08 | S09 | O11 | 135.4° | 178.5° |
| C17 | C12 | C13 | C14 | 1.1° | 0.2° |
| C17 | C12 | C13 | S09 | 179.0° | 180.0° |
| C17 | C12 | S09 | N08 | 86.4° | 90.0° |
| C17 | C12 | S09 | O10 | 42.1° | 23.6° |
| C17 | C12 | S09 | O11 | 154.8° | 156.4° |
| C17 | C12 | C13 | H1 | 178.9° | 180.0° |
| C12 | C17 | C16 | H12 | 176.5° | 179.7° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | S09 | 179.9° | 179.8° |
| C13 | C12 | S09 | N08 | 94.8° | 90.0° |
| C13 | C12 | S09 | O10 | 136.8° | 156.4° |
| C13 | C12 | S09 | O11 | 24.1° | 23.6° |
| C13 | C12 | C17 | H2 | 177.9° | 179.9° |
| C12 | C13 | C14 | H11 | 178.5° | 180.0° |
| C12 | S09 | N08 | O10 | 129.0° | 113.6° |
| C12 | S09 | N08 | O11 | 121.6° | 113.6° |
| C12 | S09 | O10 | O11 | 117.0° | 122.9° |
| S09 | C12 | C13 | H1 | 0.0° | 0.0° |
| S09 | C12 | C17 | H2 | 1.0° | 0.1° |
| C12 | S09 | N08 | H18 | 106.1° | 115.0° |
| N08 | S09 | O10 | O11 | 110.4° | 122.9° |
| O10 | S09 | N08 | H18 | 124.9° | 131.4° |
| O11 | S09 | N08 | H18 | 15.5° | 1.4° |
| H1 | C13 | C14 | H11 | 1.5° | 0.2° |
| H2 | C17 | C16 | H12 | 3.5° | 0.1° |
| H3 | C24 | C25 | H13 | 177.1° | 180.0° |
| H3 | C24 | C25 | H14 | 64.4° | 60.0° |
| H4 | C24 | C25 | H13 | 61.4° | 60.1° |
| H4 | C24 | C25 | H14 | 180.0° | 180.0° |
| H5 | C28 | C27 | H15 | 0.2° | 0.2° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 59.2° | 59.9° |
| H6 | C01 | C02 | H10 | 59.2° | 60.0° |
| H7 | C01 | C02 | H9 | 60.8° | 60.1° |
| H7 | C01 | C02 | H10 | 179.2° | 180.0° |
| H8 | C01 | C02 | H9 | 179.2° | 180.0° |
| H8 | C01 | C02 | H10 | 60.8° | 60.1° |
| H16 | C30 | C31 | H17 | 2.5° | 0.1° |






