8EC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C18 | sing | 1.47Å | 1.41Å | |
| N17 | C16 | sing | 1.47Å | 1.54Å | |
| C18 | C19 | sing | 1.52Å | 1.35Å | |
| C19 | S20 | sing | 1.71Å | 1.92Å | Aromatic |
| C19 | C14 | doub | 1.35Å | 1.45Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.68Å | |
| S20 | C12 | sing | 1.76Å | 1.64Å | Aromatic |
| C14 | C15 | sing | 1.52Å | 1.47Å | |
| C14 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.25Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.55Å | |
| N10 | C11 | sing | 1.37Å | 1.24Å | Aromatic |
| N10 | C09 | sing | 1.38Å | 1.27Å | Aromatic |
| C11 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| N21 | C22 | sing | 1.34Å | 1.45Å | Aromatic |
| C06 | F07 | sing | 1.35Å | 1.38Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.55Å | |
| N01 | C02 | sing | 1.35Å | 1.43Å | |
| C02 | O03 | doub | 1.22Å | 1.21Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| N17 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N17 | C16 | 108.8° | 110.9° |
| N17 | C18 | C19 | 120.9° | 108.6° |
| N17 | C18 | H8 | 106.5° | 109.4° |
| N17 | C18 | H9 | 106.6° | 110.0° |
| C18 | N17 | H13 | 109.7° | 111.0° |
| N17 | C16 | C15 | 114.3° | 109.4° |
| N17 | C16 | H6 | 108.3° | 109.5° |
| N17 | C16 | H7 | 108.2° | 109.5° |
| C16 | N17 | H13 | 109.6° | 111.0° |
| C18 | C19 | S20 | 121.8° | 125.2° |
| C18 | C19 | C14 | 131.6° | 123.7° |
| C19 | C18 | H8 | 106.6° | 109.6° |
| C19 | C18 | H9 | 106.5° | 109.6° |
| S20 | C19 | C14 | 106.5° | 111.1° |
| C19 | S20 | C12 | 87.7° | 91.8° |
| C19 | C14 | C15 | 111.9° | 122.1° |
| C19 | C14 | C13 | 110.0° | 114.0° |
| C16 | C15 | C14 | 115.8° | 108.2° |
| C16 | C15 | H4 | 107.9° | 109.7° |
| C16 | C15 | H5 | 107.9° | 109.8° |
| C15 | C16 | H6 | 108.2° | 109.5° |
| C15 | C16 | H7 | 108.3° | 109.5° |
| S20 | C12 | C13 | 122.0° | 109.1° |
| S20 | C12 | C11 | 113.5° | 125.5° |
| C15 | C14 | C13 | 138.1° | 123.9° |
| C14 | C15 | H4 | 107.9° | 109.7° |
| C14 | C15 | H5 | 107.9° | 109.7° |
| C14 | C13 | C12 | 113.8° | 114.0° |
| C14 | C13 | H3 | 123.1° | 123.0° |
| C13 | C12 | C11 | 124.4° | 125.4° |
| C12 | C13 | H3 | 123.1° | 123.0° |
| C12 | C11 | N10 | 129.8° | 125.1° |
| C12 | C11 | N21 | 124.3° | 125.2° |
| C11 | N10 | C09 | 120.8° | 107.0° |
| N10 | C11 | N21 | 105.9° | 109.6° |
| C11 | N10 | H12 | 119.6° | 126.5° |
| N10 | C09 | C08 | 139.9° | 133.7° |
| N10 | C09 | C22 | 102.3° | 106.2° |
| C09 | N10 | H12 | 119.6° | 126.5° |
| C11 | N21 | C22 | 105.4° | 109.8° |
| C09 | C08 | C06 | 119.1° | 120.2° |
| C08 | C09 | C22 | 117.8° | 120.1° |
| C09 | C08 | H2 | 120.4° | 119.9° |
| C08 | C06 | F07 | 124.4° | 119.7° |
| C08 | C06 | C05 | 121.0° | 120.6° |
| C06 | C08 | H2 | 120.4° | 119.9° |
| C09 | C22 | N21 | 105.6° | 107.5° |
| C09 | C22 | C04 | 121.9° | 119.3° |
| N21 | C22 | C04 | 132.4° | 133.2° |
| F07 | C06 | C05 | 114.6° | 119.7° |
| C06 | C05 | C04 | 119.2° | 120.4° |
| C06 | C05 | H1 | 120.4° | 119.8° |
| C22 | C04 | C05 | 120.9° | 119.4° |
| C22 | C04 | C02 | 119.6° | 120.3° |
| C05 | C04 | C02 | 119.4° | 120.3° |
| C04 | C05 | H1 | 120.4° | 119.8° |
| C04 | C02 | N01 | 117.9° | 120.0° |
| C04 | C02 | O03 | 120.0° | 120.1° |
| N01 | C02 | O03 | 122.0° | 120.0° |
| C02 | N01 | H10 | 120.0° | 120.0° |
| C02 | N01 | H11 | 120.0° | 120.0° |
| H4 | C15 | H5 | 109.4° | 109.7° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.6° |
| H10 | N01 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N17 | C16 | H13 | 119.9° | 123.9° |
| N17 | C18 | C19 | H8 | 121.6° | 119.4° |
| N17 | C18 | C19 | H9 | 121.6° | 120.2° |
| N17 | C18 | C19 | S20 | 164.0° | 163.9° |
| N17 | C18 | C19 | C14 | 16.2° | 16.5° |
| C18 | N17 | C16 | C15 | 46.1° | 72.1° |
| C18 | N17 | C16 | H6 | 166.8° | 167.9° |
| C18 | N17 | C16 | H7 | 74.6° | 47.9° |
| N17 | C18 | H8 | H9 | 114.9° | 120.7° |
| C16 | N17 | C18 | C19 | 38.8° | 51.5° |
| N17 | C16 | C15 | H6 | 120.7° | 119.9° |
| N17 | C16 | C15 | H7 | 120.7° | 120.0° |
| N17 | C16 | C15 | C14 | 33.5° | 50.4° |
| N17 | C16 | C15 | H4 | 87.5° | 69.3° |
| N17 | C16 | C15 | H5 | 154.4° | 170.1° |
| N17 | C16 | H6 | H7 | 117.8° | 120.0° |
| C16 | N17 | C18 | H8 | 82.8° | 68.1° |
| C16 | N17 | C18 | H9 | 160.4° | 171.5° |
| C18 | C19 | S20 | C14 | 179.8° | 179.7° |
| C18 | C19 | S20 | C12 | 179.6° | 179.9° |
| C18 | C19 | C14 | C15 | 0.4° | 0.0° |
| C18 | C19 | C14 | C13 | 179.6° | 180.0° |
| C19 | C18 | H8 | H9 | 114.8° | 120.4° |
| C19 | C18 | N17 | H13 | 81.1° | 175.4° |
| S20 | C19 | C14 | C15 | 179.4° | 179.7° |
| S20 | C19 | C14 | C13 | 0.1° | 0.4° |
| C19 | S20 | C12 | C13 | 0.2° | 0.3° |
| C19 | S20 | C12 | C11 | 178.6° | 179.9° |
| S20 | C19 | C18 | H8 | 74.4° | 76.7° |
| S20 | C19 | C18 | H9 | 42.4° | 43.6° |
| C19 | C14 | C15 | C16 | 9.2° | 16.6° |
| C14 | C19 | S20 | C12 | 0.2° | 0.4° |
| C19 | C14 | C15 | C13 | 178.9° | 180.0° |
| C19 | C14 | C13 | C12 | 0.0° | 0.1° |
| C19 | C14 | C13 | H3 | 180.0° | 179.9° |
| C19 | C14 | C15 | H4 | 111.8° | 103.0° |
| C19 | C14 | C15 | H5 | 130.1° | 136.3° |
| C14 | C19 | C18 | H8 | 105.4° | 102.9° |
| C14 | C19 | C18 | H9 | 137.8° | 136.7° |
| C16 | C15 | C14 | H4 | 120.9° | 119.6° |
| C16 | C15 | C14 | H5 | 120.9° | 119.7° |
| C16 | C15 | C14 | C13 | 169.8° | 163.4° |
| C16 | C15 | H4 | H5 | 117.1° | 120.6° |
| C15 | C16 | H6 | H7 | 117.8° | 120.1° |
| C15 | C16 | N17 | H13 | 73.8° | 164.0° |
| S20 | C12 | C13 | C14 | 0.1° | 0.2° |
| S20 | C12 | C13 | C11 | 178.3° | 179.8° |
| S20 | C12 | C11 | N10 | 4.3° | 0.4° |
| S20 | C12 | C11 | N21 | 172.9° | 179.7° |
| S20 | C12 | C13 | H3 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 179.0° | 179.9° |
| C15 | C14 | C13 | H3 | 1.0° | 0.1° |
| C14 | C15 | H4 | H5 | 117.1° | 120.6° |
| C14 | C15 | C16 | H6 | 154.1° | 170.3° |
| C14 | C15 | C16 | H7 | 87.2° | 69.7° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 178.4° | 180.0° |
| C13 | C14 | C15 | H4 | 69.3° | 76.9° |
| C13 | C14 | C15 | H5 | 48.8° | 43.7° |
| C13 | C12 | C11 | N10 | 177.3° | 179.8° |
| C13 | C12 | C11 | N21 | 5.6° | 0.0° |
| C12 | C11 | N10 | N21 | 177.6° | 179.9° |
| C12 | C11 | N10 | C09 | 177.9° | 179.9° |
| C12 | C11 | N21 | C22 | 178.0° | 180.0° |
| C11 | C12 | C13 | H3 | 1.6° | 0.0° |
| C12 | C11 | N10 | H12 | 2.1° | 0.2° |
| C11 | N10 | C09 | H12 | 180.0° | 179.7° |
| C11 | N10 | C09 | C08 | 177.2° | 180.0° |
| C11 | N10 | C09 | C22 | 0.2° | 0.3° |
| N10 | C11 | N21 | C22 | 0.2° | 0.1° |
| C09 | N10 | C11 | N21 | 0.3° | 0.3° |
| N10 | C09 | C08 | C22 | 177.2° | 179.7° |
| N10 | C09 | C08 | C06 | 178.8° | 179.9° |
| N10 | C09 | C22 | N21 | 0.1° | 0.2° |
| N10 | C09 | C22 | C04 | 177.9° | 179.7° |
| N10 | C09 | C08 | H2 | 1.1° | 0.3° |
| C11 | N21 | C22 | C09 | 0.1° | 0.1° |
| C11 | N21 | C22 | C04 | 177.4° | 179.5° |
| N21 | C11 | N10 | H12 | 179.7° | 179.9° |
| C09 | C08 | C06 | H2 | 180.0° | 179.8° |
| C08 | C09 | C22 | N21 | 178.1° | 180.0° |
| C09 | C08 | C06 | F07 | 178.8° | 179.9° |
| C09 | C08 | C06 | C05 | 2.2° | 0.0° |
| C08 | C09 | C22 | C04 | 0.3° | 0.5° |
| C08 | C09 | N10 | H12 | 2.8° | 0.4° |
| C06 | C08 | C09 | C22 | 1.7° | 0.3° |
| C08 | C06 | F07 | C05 | 179.1° | 179.9° |
| C08 | C06 | C05 | C04 | 0.7° | 0.0° |
| C08 | C06 | C05 | H1 | 179.3° | 180.0° |
| C09 | C22 | N21 | C04 | 177.5° | 179.4° |
| C09 | C22 | C04 | C05 | 1.8° | 0.6° |
| C09 | C22 | C04 | C02 | 177.9° | 179.8° |
| C22 | C09 | C08 | H2 | 178.3° | 179.9° |
| C22 | C09 | N10 | H12 | 179.7° | 180.0° |
| N21 | C22 | C04 | C05 | 178.9° | 179.9° |
| N21 | C22 | C04 | C02 | 4.9° | 0.5° |
| F07 | C06 | C05 | C04 | 179.8° | 179.9° |
| F07 | C06 | C05 | H1 | 0.2° | 0.1° |
| F07 | C06 | C08 | H2 | 1.3° | 0.2° |
| C06 | C05 | C04 | C22 | 1.3° | 0.3° |
| C06 | C05 | C04 | H1 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 177.4° | 179.9° |
| C05 | C06 | C08 | H2 | 177.8° | 179.8° |
| C22 | C04 | C05 | C02 | 176.1° | 179.7° |
| C22 | C04 | C02 | N01 | 4.7° | 180.0° |
| C22 | C04 | C02 | O03 | 172.6° | 0.3° |
| C22 | C04 | C05 | H1 | 178.7° | 179.7° |
| C05 | C04 | C02 | N01 | 179.1° | 0.4° |
| C05 | C04 | C02 | O03 | 3.6° | 180.0° |
| C04 | C02 | N01 | O03 | 177.3° | 179.7° |
| C02 | C04 | C05 | H1 | 2.6° | 0.1° |
| C04 | C02 | N01 | H10 | 177.3° | 179.7° |
| C04 | C02 | N01 | H11 | 2.7° | 0.4° |
| C02 | N01 | H10 | H11 | 180.0° | 179.9° |
| O03 | C02 | N01 | H10 | 0.0° | 0.1° |
| O03 | C02 | N01 | H11 | 180.0° | 180.0° |
| H4 | C15 | C16 | H6 | 33.2° | 50.7° |
| H4 | C15 | C16 | H7 | 151.8° | 170.7° |
| H5 | C15 | C16 | H6 | 84.9° | 69.9° |
| H5 | C15 | C16 | H7 | 33.7° | 50.1° |
| H6 | C16 | N17 | H13 | 46.8° | 44.0° |
| H7 | C16 | N17 | H13 | 165.5° | 76.0° |
| H8 | C18 | N17 | H13 | 157.3° | 55.8° |
| H9 | C18 | N17 | H13 | 40.5° | 64.6° |
