EDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N21 | sing | 1.40Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N15 | sing | 1.35Å | 1.33Å | |
| C14 | O19 | doub | 1.21Å | 1.22Å | |
| N21 | N23 | sing | 1.40Å | 1.41Å | |
| N21 | C26 | sing | 1.38Å | 1.35Å | |
| N23 | C24 | sing | 1.36Å | 1.33Å | |
| C24 | C25 | doub | 1.35Å | 1.38Å | |
| C24 | C32 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.41Å | 1.38Å | |
| C26 | N40 | doub | 1.33Å | 1.37Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | C36 | sing | 1.53Å | 1.53Å | |
| C32 | C38 | sing | 1.53Å | 1.53Å | |
| N40 | C42 | sing | 1.34Å | 1.34Å | |
| C42 | N43 | sing | 1.35Å | 1.37Å | |
| C42 | O48 | doub | 1.22Å | 1.24Å | |
| N43 | C44 | sing | 1.40Å | 1.37Å | |
| C44 | C50 | doub | 1.39Å | 1.41Å | Aromatic |
| C44 | C54 | sing | 1.39Å | 1.40Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C53 | sing | 1.38Å | 1.38Å | Aromatic |
| C53 | C54 | doub | 1.38Å | 1.39Å | Aromatic |
| C53 | CL63 | sing | 1.74Å | 1.80Å | |
| C54 | CL61 | sing | 1.74Å | 1.79Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N15 | HN1A | sing | 0.97Å | 1.00Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| N43 | HN43 | sing | 0.97Å | 1.00Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 114.3° | 119.8° |
| C2 | C1 | N21 | 124.7° | 120.1° |
| C1 | C2 | C3 | 124.0° | 119.9° |
| C1 | C2 | H2 | 118.0° | 120.0° |
| C6 | C1 | N21 | 121.0° | 120.0° |
| C1 | C6 | C5 | 123.2° | 119.9° |
| C1 | C6 | H6 | 118.4° | 120.1° |
| C1 | N21 | N23 | 119.2° | 126.4° |
| C1 | N21 | C26 | 129.7° | 126.4° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C2 | H2 | 118.0° | 120.1° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.7° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | C13 | 119.1° | 119.9° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C6 | C5 | C13 | 120.6° | 120.0° |
| C5 | C6 | H6 | 118.5° | 120.0° |
| C5 | C13 | C14 | 111.5° | 109.5° |
| C5 | C13 | H13 | 108.8° | 109.5° |
| C5 | C13 | H13A | 108.8° | 109.5° |
| C13 | C14 | N15 | 117.6° | 120.0° |
| C13 | C14 | O19 | 119.8° | 120.0° |
| C14 | C13 | H13 | 108.8° | 109.5° |
| C14 | C13 | H13A | 108.8° | 109.5° |
| N15 | C14 | O19 | 122.6° | 120.0° |
| C14 | N15 | HN15 | 120.0° | 120.0° |
| C14 | N15 | HN1A | 120.0° | 120.0° |
| N23 | N21 | C26 | 111.1° | 107.2° |
| N21 | N23 | C24 | 103.1° | 108.3° |
| N21 | N23 | HN23 | 111.7° | 125.8° |
| N21 | C26 | C25 | 107.1° | 107.2° |
| N21 | C26 | N40 | 121.6° | 126.4° |
| N23 | C24 | C25 | 113.2° | 109.0° |
| N23 | C24 | C32 | 122.8° | 125.5° |
| C24 | N23 | HN23 | 111.7° | 125.9° |
| C25 | C24 | C32 | 123.9° | 125.5° |
| C24 | C25 | C26 | 105.5° | 108.2° |
| C24 | C25 | H25 | 127.3° | 125.9° |
| C24 | C32 | C34 | 107.3° | 109.5° |
| C24 | C32 | C36 | 109.3° | 109.5° |
| C24 | C32 | C38 | 110.7° | 109.5° |
| C25 | C26 | N40 | 131.3° | 126.4° |
| C26 | C25 | H25 | 127.2° | 125.9° |
| C26 | N40 | C42 | 125.1° | 120.0° |
| C34 | C32 | C36 | 110.1° | 109.5° |
| C34 | C32 | C38 | 112.7° | 109.5° |
| C32 | C34 | H34 | 109.5° | 109.5° |
| C32 | C34 | H34A | 109.5° | 109.5° |
| C32 | C34 | H34B | 109.5° | 109.4° |
| C36 | C32 | C38 | 106.7° | 109.5° |
| C32 | C36 | H36 | 109.5° | 109.5° |
| C32 | C36 | H36A | 109.5° | 109.5° |
| C32 | C36 | H36B | 109.4° | 109.5° |
| C32 | C38 | H38 | 109.5° | 109.5° |
| C32 | C38 | H38A | 109.5° | 109.5° |
| C32 | C38 | H38B | 109.5° | 109.5° |
| N40 | C42 | N43 | 114.4° | 120.0° |
| N40 | C42 | O48 | 121.8° | 120.0° |
| N43 | C42 | O48 | 123.7° | 120.0° |
| C42 | N43 | C44 | 126.7° | 120.0° |
| C42 | N43 | HN43 | 116.7° | 120.0° |
| N43 | C44 | C50 | 123.9° | 120.1° |
| N43 | C44 | C54 | 119.6° | 120.1° |
| C44 | N43 | HN43 | 116.7° | 120.0° |
| C50 | C44 | C54 | 116.5° | 119.8° |
| C44 | C50 | C51 | 121.1° | 120.0° |
| C44 | C50 | H50 | 119.4° | 120.0° |
| C44 | C54 | C53 | 122.2° | 119.9° |
| C44 | C54 | CL61 | 119.8° | 120.1° |
| C50 | C51 | C52 | 120.9° | 120.1° |
| C51 | C50 | H50 | 119.5° | 120.0° |
| C50 | C51 | H51 | 119.5° | 120.0° |
| C51 | C52 | C53 | 118.5° | 120.1° |
| C52 | C51 | H51 | 119.5° | 119.9° |
| C51 | C52 | H52 | 120.8° | 119.9° |
| C52 | C53 | C54 | 120.7° | 120.0° |
| C52 | C53 | CL63 | 122.0° | 120.0° |
| C53 | C52 | H52 | 120.8° | 120.0° |
| C54 | C53 | CL63 | 117.2° | 120.0° |
| C53 | C54 | CL61 | 117.9° | 120.0° |
| H13 | C13 | H13A | 110.1° | 109.5° |
| HN15 | N15 | HN1A | 120.0° | 120.0° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| H34 | C34 | H34B | 109.4° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H36 | C36 | H36A | 109.5° | 109.4° |
| H36 | C36 | H36B | 109.5° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.4° |
| H38 | C38 | H38A | 109.4° | 109.5° |
| H38 | C38 | H38B | 109.5° | 109.4° |
| H38A | C38 | H38B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N21 | 178.3° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | N21 | N23 | 137.0° | 0.0° |
| C2 | C1 | N21 | C26 | 41.3° | 179.7° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C6 | H6 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C13 | 179.7° | 180.0° |
| C6 | C1 | N21 | N23 | 41.2° | 179.7° |
| C6 | C1 | N21 | C26 | 140.6° | 0.6° |
| C6 | C1 | C2 | H2 | 178.1° | 180.0° |
| N21 | C1 | C2 | C3 | 179.8° | 179.7° |
| N21 | C1 | C6 | C5 | 179.8° | 179.7° |
| C1 | N21 | N23 | C26 | 178.6° | 179.8° |
| C1 | N21 | N23 | C24 | 179.2° | 180.0° |
| C1 | N21 | C26 | C25 | 179.7° | 179.9° |
| C1 | N21 | C26 | N40 | 2.7° | 0.1° |
| N21 | C1 | C2 | H2 | 0.2° | 0.3° |
| N21 | C1 | C6 | H6 | 0.2° | 0.3° |
| C1 | N21 | N23 | HN23 | 60.8° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C13 | 178.9° | 180.0° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C4 | C5 | C6 | C13 | 178.5° | 180.0° |
| C4 | C5 | C13 | C14 | 77.7° | 90.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| C4 | C5 | C13 | H13 | 162.3° | 150.0° |
| C4 | C5 | C13 | H13A | 42.3° | 30.0° |
| C6 | C5 | C13 | C14 | 100.8° | 90.0° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C6 | C5 | C13 | H13 | 19.2° | 30.0° |
| C6 | C5 | C13 | H13A | 139.2° | 150.0° |
| C5 | C13 | C14 | H13 | 120.0° | 120.0° |
| C5 | C13 | C14 | H13A | 120.0° | 120.0° |
| C5 | C13 | C14 | N15 | 48.7° | 180.0° |
| C5 | C13 | C14 | O19 | 133.0° | 0.1° |
| C13 | C5 | C4 | H4 | 1.1° | 0.0° |
| C13 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C13 | H13 | H13A | 119.2° | 120.0° |
| C13 | C14 | N15 | O19 | 178.3° | 180.0° |
| C14 | C13 | H13 | H13A | 119.2° | 120.1° |
| C13 | C14 | N15 | HN15 | 178.3° | 0.0° |
| C13 | C14 | N15 | HN1A | 1.7° | 179.9° |
| N15 | C14 | C13 | H13 | 71.2° | 60.0° |
| N15 | C14 | C13 | H13A | 168.7° | 60.0° |
| C14 | N15 | HN15 | HN1A | 180.0° | 179.9° |
| O19 | C14 | C13 | H13 | 107.1° | 120.0° |
| O19 | C14 | C13 | H13A | 12.9° | 120.0° |
| O19 | C14 | N15 | HN15 | 0.0° | 179.9° |
| O19 | C14 | N15 | HN1A | 180.0° | 0.0° |
| N21 | N23 | C24 | HN23 | 120.0° | 180.0° |
| N21 | N23 | C24 | C25 | 0.2° | 0.1° |
| N21 | N23 | C24 | C32 | 178.4° | 180.0° |
| N23 | N21 | C26 | C25 | 1.3° | 0.4° |
| N23 | N21 | C26 | N40 | 178.9° | 179.7° |
| C26 | N21 | N23 | C24 | 0.7° | 0.2° |
| N21 | C26 | C25 | C24 | 1.3° | 0.4° |
| N21 | C26 | C25 | N40 | 177.3° | 180.0° |
| N21 | C26 | N40 | C42 | 144.9° | 180.0° |
| C26 | N21 | N23 | HN23 | 120.7° | 179.8° |
| N21 | C26 | C25 | H25 | 178.6° | 179.9° |
| N23 | C24 | C25 | C32 | 178.1° | 179.9° |
| N23 | C24 | C25 | C26 | 1.0° | 0.3° |
| N23 | C24 | C32 | C34 | 12.0° | 180.0° |
| N23 | C24 | C32 | C36 | 107.3° | 60.0° |
| N23 | C24 | C32 | C38 | 135.4° | 60.0° |
| N23 | C24 | C25 | H25 | 179.0° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | N40 | 178.6° | 179.6° |
| C25 | C24 | C32 | C34 | 170.1° | 0.0° |
| C25 | C24 | C32 | C36 | 70.6° | 120.0° |
| C25 | C24 | C32 | C38 | 46.7° | 120.0° |
| C25 | C24 | N23 | HN23 | 119.8° | 180.0° |
| C32 | C24 | C25 | C26 | 179.1° | 179.8° |
| C24 | C32 | C34 | C36 | 118.9° | 120.0° |
| C24 | C32 | C34 | C38 | 122.2° | 120.0° |
| C24 | C32 | C36 | C38 | 119.8° | 120.0° |
| C32 | C24 | N23 | HN23 | 58.4° | 0.0° |
| C32 | C24 | C25 | H25 | 0.9° | 0.1° |
| C24 | C32 | C34 | H34 | 180.0° | 60.0° |
| C24 | C32 | C34 | H34A | 60.0° | 180.0° |
| C24 | C32 | C34 | H34B | 60.0° | 60.0° |
| C24 | C32 | C36 | H36 | 180.0° | 60.0° |
| C24 | C32 | C36 | H36A | 60.0° | 180.0° |
| C24 | C32 | C36 | H36B | 60.0° | 60.0° |
| C24 | C32 | C38 | H38 | 180.0° | 59.9° |
| C24 | C32 | C38 | H38A | 60.0° | 180.0° |
| C24 | C32 | C38 | H38B | 60.0° | 60.0° |
| C25 | C26 | N40 | C42 | 38.1° | 0.1° |
| C26 | N40 | C42 | N43 | 180.0° | 179.9° |
| C26 | N40 | C42 | O48 | 1.9° | 0.0° |
| N40 | C26 | C25 | H25 | 1.3° | 0.1° |
| C34 | C32 | C36 | C38 | 122.6° | 120.0° |
| C32 | C34 | H34 | H34A | 120.0° | 120.0° |
| C32 | C34 | H34 | H34B | 120.0° | 119.9° |
| C32 | C34 | H34A | H34B | 120.0° | 120.0° |
| C34 | C32 | C36 | H36 | 62.3° | 180.0° |
| C34 | C32 | C36 | H36A | 177.6° | 60.0° |
| C34 | C32 | C36 | H36B | 57.7° | 60.0° |
| C34 | C32 | C38 | H38 | 59.8° | 60.1° |
| C34 | C32 | C38 | H38A | 60.2° | 60.0° |
| C34 | C32 | C38 | H38B | 179.8° | 180.0° |
| C36 | C32 | C34 | H34 | 61.1° | 60.0° |
| C36 | C32 | C34 | H34A | 58.9° | 60.0° |
| C36 | C32 | C34 | H34B | 178.9° | 179.9° |
| C32 | C36 | H36 | H36A | 120.0° | 120.0° |
| C32 | C36 | H36 | H36B | 120.0° | 120.0° |
| C32 | C36 | H36A | H36B | 120.0° | 120.0° |
| C36 | C32 | C38 | H38 | 61.1° | 179.9° |
| C36 | C32 | C38 | H38A | 178.9° | 60.0° |
| C36 | C32 | C38 | H38B | 58.9° | 60.0° |
| C38 | C32 | C34 | H34 | 57.8° | 180.0° |
| C38 | C32 | C34 | H34A | 177.8° | 60.0° |
| C38 | C32 | C34 | H34B | 62.2° | 60.0° |
| C38 | C32 | C36 | H36 | 60.2° | 60.0° |
| C38 | C32 | C36 | H36A | 59.8° | 60.0° |
| C38 | C32 | C36 | H36B | 179.8° | 180.0° |
| C32 | C38 | H38 | H38A | 120.0° | 120.1° |
| C32 | C38 | H38 | H38B | 120.0° | 120.0° |
| C32 | C38 | H38A | H38B | 120.0° | 120.0° |
| N40 | C42 | N43 | O48 | 178.0° | 179.9° |
| N40 | C42 | N43 | C44 | 174.2° | 175.5° |
| N40 | C42 | N43 | HN43 | 5.8° | 4.5° |
| C42 | N43 | C44 | HN43 | 180.0° | 180.0° |
| C42 | N43 | C44 | C50 | 35.7° | 34.7° |
| C42 | N43 | C44 | C54 | 145.3° | 145.6° |
| O48 | C42 | N43 | C44 | 7.7° | 4.4° |
| O48 | C42 | N43 | HN43 | 172.3° | 175.6° |
| N43 | C44 | C50 | C54 | 179.1° | 179.7° |
| N43 | C44 | C50 | C51 | 178.9° | 179.9° |
| N43 | C44 | C54 | C53 | 179.9° | 179.7° |
| N43 | C44 | C54 | CL61 | 2.0° | 0.0° |
| N43 | C44 | C50 | H50 | 1.1° | 0.0° |
| C44 | C50 | C51 | H50 | 180.0° | 180.0° |
| C44 | C50 | C51 | C52 | 1.3° | 0.1° |
| C50 | C44 | C54 | C53 | 0.9° | 0.5° |
| C50 | C44 | C54 | CL61 | 178.8° | 179.8° |
| C50 | C44 | N43 | HN43 | 144.3° | 145.3° |
| C44 | C50 | C51 | H51 | 178.7° | 180.0° |
| C54 | C44 | C50 | C51 | 0.1° | 0.2° |
| C44 | C54 | C53 | C52 | 0.9° | 0.6° |
| C44 | C54 | C53 | CL61 | 178.0° | 179.7° |
| C44 | C54 | C53 | CL63 | 179.8° | 179.7° |
| C54 | C44 | N43 | HN43 | 34.7° | 34.4° |
| C54 | C44 | C50 | H50 | 179.8° | 179.7° |
| C50 | C51 | C52 | H51 | 180.0° | 179.9° |
| C50 | C51 | C52 | C53 | 1.3° | 0.0° |
| C50 | C51 | C52 | H52 | 178.7° | 179.9° |
| C51 | C52 | C53 | H52 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 0.2° | 0.3° |
| C51 | C52 | C53 | CL63 | 179.1° | 179.9° |
| C52 | C51 | C50 | H50 | 178.7° | 180.0° |
| C52 | C53 | C54 | CL63 | 179.3° | 179.7° |
| C52 | C53 | C54 | CL61 | 178.9° | 179.7° |
| C53 | C52 | C51 | H51 | 178.7° | 179.9° |
| C54 | C53 | C52 | H52 | 179.8° | 179.8° |
| CL63 | C53 | C54 | CL61 | 1.8° | 0.0° |
| CL63 | C53 | C52 | H52 | 0.9° | 0.0° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H36 | C36 | H36A | H36B | 120.0° | 120.0° |
| H38 | C38 | H38A | H38B | 120.0° | 119.9° |
| H50 | C50 | C51 | H51 | 1.3° | 0.1° |
| H51 | C51 | C52 | H52 | 1.3° | 0.0° |
