ED3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C24 | sing | 1.35Å | 1.39Å | |
| O15 | C13 | doub | 1.22Å | 1.39Å | |
| C24 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | N25 | sing | 1.35Å | 1.31Å | Aromatic |
| C12 | C6 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | sing | 1.47Å | 1.54Å | |
| C13 | C1 | sing | 1.48Å | 1.54Å | |
| C28 | N25 | sing | 1.46Å | 1.44Å | |
| C14 | C27 | sing | 1.41Å | 1.43Å | Aromatic |
| N25 | N26 | sing | 1.40Å | 1.31Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.39Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N26 | C27 | doub | 1.30Å | 1.31Å | Aromatic |
| C27 | C31 | sing | 1.51Å | 1.53Å | |
| C10 | C5 | sing | 1.47Å | 1.43Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | doub | 1.41Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N9 | sing | 1.40Å | 1.46Å | |
| C16 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.34Å | 1.35Å | |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.37Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.77Å | |
| C8 | N7 | sing | 1.34Å | 1.34Å | |
| C8 | O17 | doub | 1.22Å | 1.19Å | |
| N7 | C18 | sing | 1.46Å | 1.45Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| O30 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C24 | C14 | 128.3° | 126.4° |
| O30 | C24 | N25 | 123.5° | 126.4° |
| C24 | O30 | H6 | 109.5° | 114.0° |
| O15 | C13 | C14 | 114.6° | 120.0° |
| O15 | C13 | C1 | 116.2° | 120.0° |
| C14 | C24 | N25 | 108.2° | 107.2° |
| C24 | C14 | C13 | 126.2° | 126.5° |
| C24 | C14 | C27 | 103.2° | 106.9° |
| C24 | N25 | C28 | 124.2° | 125.8° |
| C24 | N25 | N26 | 110.3° | 108.5° |
| C12 | C6 | C1 | 115.4° | 120.4° |
| C12 | C6 | C5 | 123.2° | 120.3° |
| C6 | C12 | H3 | 109.5° | 109.5° |
| C6 | C12 | H4 | 109.4° | 109.5° |
| C6 | C12 | H5 | 109.5° | 109.5° |
| C14 | C13 | C1 | 115.5° | 120.0° |
| C13 | C14 | C27 | 130.5° | 126.6° |
| C13 | C1 | C6 | 113.9° | 120.0° |
| C13 | C1 | C2 | 125.9° | 120.0° |
| C28 | N25 | N26 | 125.4° | 125.7° |
| N25 | C28 | H11 | 109.5° | 109.5° |
| N25 | C28 | H12 | 109.4° | 109.5° |
| N25 | C28 | H13 | 109.5° | 109.5° |
| C14 | C27 | N26 | 107.6° | 108.2° |
| C14 | C27 | C31 | 130.3° | 125.9° |
| N25 | N26 | C27 | 110.7° | 109.2° |
| O11 | C10 | C5 | 122.0° | 120.9° |
| O11 | C10 | N9 | 116.6° | 120.9° |
| C1 | C6 | C5 | 121.4° | 119.3° |
| C6 | C1 | C2 | 120.3° | 120.1° |
| C6 | C5 | C10 | 124.7° | 121.7° |
| C6 | C5 | C4 | 118.5° | 120.1° |
| C1 | C2 | C3 | 118.5° | 120.7° |
| C1 | C2 | H1 | 120.8° | 119.7° |
| N26 | C27 | C31 | 122.2° | 125.9° |
| C27 | C31 | H14 | 109.5° | 109.5° |
| C27 | C31 | H15 | 109.5° | 109.4° |
| C27 | C31 | H16 | 109.5° | 109.5° |
| C5 | C10 | N9 | 121.3° | 118.2° |
| C10 | C5 | C4 | 116.8° | 118.3° |
| C10 | N9 | C16 | 119.3° | 119.4° |
| C10 | N9 | C8 | 119.7° | 121.2° |
| C5 | C4 | C3 | 120.3° | 119.8° |
| C5 | C4 | N7 | 120.3° | 118.7° |
| C23 | C22 | C21 | 120.4° | 120.1° |
| C22 | C23 | C16 | 120.5° | 119.9° |
| C23 | C22 | H20 | 119.8° | 120.0° |
| C22 | C23 | H21 | 119.7° | 120.0° |
| C22 | C21 | C20 | 119.4° | 120.1° |
| C22 | C21 | H19 | 120.3° | 120.0° |
| C21 | C22 | H20 | 119.9° | 119.9° |
| C23 | C16 | N9 | 119.2° | 120.1° |
| C23 | C16 | C19 | 118.9° | 119.9° |
| C16 | C23 | H21 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | H1 | 120.8° | 119.6° |
| C2 | C3 | H2 | 119.5° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C21 | C20 | H18 | 119.9° | 120.0° |
| C20 | C21 | H19 | 120.3° | 119.9° |
| N9 | C16 | C19 | 121.8° | 120.0° |
| C16 | N9 | C8 | 121.0° | 119.4° |
| C16 | C19 | C20 | 120.6° | 119.9° |
| C16 | C19 | CL1 | 120.5° | 120.1° |
| N9 | C8 | N7 | 120.4° | 122.9° |
| N9 | C8 | O17 | 120.1° | 118.6° |
| C3 | C4 | N7 | 119.4° | 121.4° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C4 | N7 | C8 | 121.5° | 120.7° |
| C4 | N7 | C18 | 119.1° | 119.6° |
| C20 | C19 | CL1 | 118.9° | 120.0° |
| C19 | C20 | H18 | 119.9° | 120.0° |
| N7 | C8 | O17 | 119.5° | 118.5° |
| C8 | N7 | C18 | 119.4° | 119.7° |
| N7 | C18 | H8 | 109.5° | 109.5° |
| N7 | C18 | H9 | 109.5° | 109.5° |
| N7 | C18 | H10 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.4° | 109.4° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.4° |
| H11 | C28 | H12 | 109.5° | 109.4° |
| H11 | C28 | H13 | 109.4° | 109.4° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H14 | C31 | H15 | 109.4° | 109.5° |
| H14 | C31 | H16 | 109.5° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C24 | C14 | N25 | 178.4° | 180.0° |
| O30 | C24 | C14 | C13 | 2.8° | 0.0° |
| O30 | C24 | N25 | C28 | 0.8° | 0.0° |
| O30 | C24 | C14 | C27 | 180.0° | 179.8° |
| O30 | C24 | N25 | N26 | 179.8° | 179.9° |
| O15 | C13 | C14 | C24 | 23.5° | 89.9° |
| O15 | C13 | C14 | C1 | 139.2° | 179.9° |
| O15 | C13 | C14 | C27 | 160.2° | 89.8° |
| O15 | C13 | C1 | C6 | 103.5° | 6.3° |
| O15 | C13 | C1 | C2 | 77.2° | 173.9° |
| C24 | C14 | C13 | C27 | 176.3° | 179.7° |
| C24 | C14 | C13 | C1 | 162.8° | 90.2° |
| C14 | C24 | N25 | C28 | 179.3° | 180.0° |
| C14 | C24 | N25 | N26 | 1.3° | 0.1° |
| C24 | C14 | C27 | N26 | 1.4° | 0.3° |
| C24 | C14 | C27 | C31 | 179.4° | 179.8° |
| C14 | C24 | O30 | H6 | 7.7° | 86.2° |
| N25 | C24 | C14 | C13 | 178.7° | 180.0° |
| C24 | N25 | C28 | N26 | 179.3° | 179.9° |
| N25 | C24 | C14 | C27 | 1.6° | 0.2° |
| C24 | N25 | N26 | C27 | 0.3° | 0.0° |
| C24 | N25 | C28 | H11 | 179.3° | 90.0° |
| C24 | N25 | C28 | H12 | 59.3° | 150.0° |
| C24 | N25 | C28 | H13 | 60.7° | 29.9° |
| N25 | C24 | O30 | H6 | 170.5° | 93.8° |
| C12 | C6 | C1 | C13 | 0.4° | 0.2° |
| C12 | C6 | C1 | C5 | 179.7° | 180.0° |
| C12 | C6 | C1 | C2 | 179.7° | 180.0° |
| C12 | C6 | C5 | C10 | 0.1° | 0.0° |
| C12 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C12 | H3 | H4 | 120.0° | 120.0° |
| C6 | C12 | H3 | H5 | 120.0° | 120.0° |
| C6 | C12 | H4 | H5 | 120.0° | 120.0° |
| C14 | C13 | C1 | C6 | 117.9° | 173.6° |
| C14 | C13 | C1 | C2 | 61.3° | 6.2° |
| C13 | C14 | C27 | N26 | 178.4° | 180.0° |
| C13 | C14 | C27 | C31 | 2.4° | 0.0° |
| C1 | C13 | C14 | C27 | 20.9° | 90.1° |
| C13 | C1 | C6 | C2 | 179.3° | 179.8° |
| C13 | C1 | C6 | C5 | 179.3° | 179.8° |
| C13 | C1 | C2 | C3 | 179.4° | 179.8° |
| C13 | C1 | C2 | H1 | 0.5° | 0.2° |
| C28 | N25 | N26 | C27 | 179.7° | 179.9° |
| N25 | C28 | H11 | H12 | 120.0° | 120.0° |
| N25 | C28 | H11 | H13 | 120.0° | 120.0° |
| N25 | C28 | H12 | H13 | 120.0° | 120.1° |
| C14 | C27 | N26 | N25 | 0.8° | 0.2° |
| C14 | C27 | N26 | C31 | 179.3° | 180.0° |
| C14 | C27 | C31 | H14 | 179.1° | 90.0° |
| C14 | C27 | C31 | H15 | 59.1° | 150.0° |
| C14 | C27 | C31 | H16 | 60.9° | 30.0° |
| N25 | N26 | C27 | C31 | 180.0° | 179.9° |
| N26 | N25 | C28 | H11 | 0.0° | 89.8° |
| N26 | N25 | C28 | H12 | 120.0° | 30.1° |
| N26 | N25 | C28 | H13 | 120.0° | 150.2° |
| O11 | C10 | C5 | C6 | 0.2° | 0.0° |
| O11 | C10 | C5 | N9 | 179.9° | 180.0° |
| O11 | C10 | C5 | C4 | 179.8° | 180.0° |
| O11 | C10 | N9 | C16 | 0.7° | 0.0° |
| O11 | C10 | N9 | C8 | 179.9° | 180.0° |
| C1 | C6 | C5 | C10 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H1 | 179.7° | 180.0° |
| C1 | C6 | C12 | H3 | 89.9° | 87.8° |
| C1 | C6 | C12 | H4 | 150.1° | 152.1° |
| C1 | C6 | C12 | H5 | 30.1° | 32.2° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C10 | C4 | 180.0° | 180.0° |
| C6 | C5 | C10 | N9 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | N7 | 180.0° | 180.0° |
| C5 | C6 | C12 | H3 | 89.9° | 92.2° |
| C5 | C6 | C12 | H4 | 30.2° | 27.8° |
| C5 | C6 | C12 | H5 | 150.2° | 147.8° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| N26 | C27 | C31 | H14 | 0.0° | 89.9° |
| N26 | C27 | C31 | H15 | 120.0° | 30.0° |
| N26 | C27 | C31 | H16 | 120.0° | 150.0° |
| C27 | C31 | H14 | H15 | 120.0° | 119.9° |
| C27 | C31 | H14 | H16 | 120.0° | 120.0° |
| C27 | C31 | H15 | H16 | 120.0° | 120.0° |
| C5 | C10 | N9 | C16 | 179.4° | 180.0° |
| C5 | C10 | N9 | C8 | 0.0° | 0.0° |
| C10 | C5 | C4 | C3 | 179.7° | 180.0° |
| C10 | C5 | C4 | N7 | 0.0° | 0.0° |
| N9 | C10 | C5 | C4 | 0.1° | 0.0° |
| C10 | N9 | C16 | C23 | 92.3° | 89.7° |
| C10 | N9 | C16 | C8 | 179.4° | 180.0° |
| C10 | N9 | C16 | C19 | 87.1° | 90.0° |
| C10 | N9 | C8 | N7 | 0.1° | 0.1° |
| C10 | N9 | C8 | O17 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | N7 | 179.7° | 180.0° |
| C5 | C4 | N7 | C8 | 0.1° | 0.1° |
| C5 | C4 | N7 | C18 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C23 | C22 | C21 | H20 | 180.0° | 179.4° |
| C22 | C23 | C16 | H21 | 180.0° | 179.5° |
| C23 | C22 | C21 | C20 | 0.1° | 0.4° |
| C22 | C23 | C16 | N9 | 179.8° | 179.8° |
| C22 | C23 | C16 | C19 | 0.4° | 0.5° |
| C23 | C22 | C21 | H19 | 180.0° | 179.7° |
| C21 | C22 | C23 | C16 | 0.2° | 0.6° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H18 | 179.9° | 179.9° |
| C21 | C22 | C23 | H21 | 179.8° | 180.0° |
| C23 | C16 | N9 | C19 | 179.4° | 179.7° |
| C23 | C16 | N9 | C8 | 87.2° | 90.3° |
| C23 | C16 | C19 | C20 | 0.3° | 0.2° |
| C23 | C16 | C19 | CL1 | 179.7° | 179.8° |
| C16 | C23 | C22 | H20 | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N7 | 179.9° | 180.0° |
| C21 | C20 | C19 | C16 | 0.1° | 0.0° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | CL1 | 179.9° | 180.0° |
| C20 | C21 | C22 | H20 | 179.9° | 179.8° |
| N9 | C16 | C19 | C20 | 179.7° | 179.9° |
| N9 | C16 | C19 | CL1 | 0.3° | 0.1° |
| C16 | N9 | C8 | N7 | 179.5° | 179.9° |
| C16 | N9 | C8 | O17 | 0.6° | 0.0° |
| N9 | C16 | C23 | H21 | 0.3° | 0.3° |
| C19 | C16 | N9 | C8 | 93.5° | 90.0° |
| C16 | C19 | C20 | CL1 | 179.9° | 180.0° |
| C16 | C19 | C20 | H18 | 179.9° | 180.0° |
| C19 | C16 | C23 | H21 | 179.6° | 180.0° |
| N9 | C8 | N7 | C4 | 0.2° | 0.1° |
| N9 | C8 | N7 | O17 | 179.9° | 179.9° |
| N9 | C8 | N7 | C18 | 180.0° | 180.0° |
| C3 | C4 | N7 | C8 | 179.8° | 180.0° |
| C3 | C4 | N7 | C18 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C4 | N7 | C8 | C18 | 179.9° | 179.9° |
| C4 | N7 | C8 | O17 | 179.9° | 180.0° |
| N7 | C4 | C3 | H2 | 0.1° | 0.0° |
| C4 | N7 | C18 | H8 | 180.0° | 89.9° |
| C4 | N7 | C18 | H9 | 60.0° | 150.0° |
| C4 | N7 | C18 | H10 | 60.0° | 30.1° |
| C19 | C20 | C21 | H19 | 179.9° | 180.0° |
| CL1 | C19 | C20 | H18 | 0.1° | 0.0° |
| C8 | N7 | C18 | H8 | 0.1° | 90.0° |
| C8 | N7 | C18 | H9 | 120.1° | 30.0° |
| C8 | N7 | C18 | H10 | 119.9° | 150.0° |
| O17 | C8 | N7 | C18 | 0.0° | 0.0° |
| N7 | C18 | H8 | H9 | 120.0° | 120.0° |
| N7 | C18 | H8 | H10 | 120.0° | 120.0° |
| N7 | C18 | H9 | H10 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H3 | C12 | H4 | H5 | 120.0° | 119.9° |
| H8 | C18 | H9 | H10 | 120.0° | 120.0° |
| H11 | C28 | H12 | H13 | 120.0° | 119.9° |
| H14 | C31 | H15 | H16 | 120.0° | 120.1° |
| H18 | C20 | C21 | H19 | 0.1° | 0.0° |
| H19 | C21 | C22 | H20 | 0.0° | 0.4° |
| H20 | C22 | C23 | H21 | 0.2° | 0.6° |
