ECV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| C1 | N2 | sing | 1.46Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C6 | N16 | sing | 1.47Å | 1.46Å | |
| O8 | C7 | sing | 1.43Å | 1.43Å | |
| O8 | C9 | sing | 1.36Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.41Å | 1.42Å | |
| N16 | C17 | sing | 1.35Å | 1.41Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C11 | F12 | sing | 1.35Å | 1.34Å | |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.49Å | |
| C19 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | N27 | sing | 1.40Å | 1.40Å | |
| C28 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C25 | sing | 1.35Å | 1.37Å | |
| C22 | O23 | sing | 1.36Å | 1.39Å | |
| C25 | O26 | doub | 1.21Å | 1.23Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C5 | 121.6° | 120.0° |
| O4 | C3 | N2 | 124.3° | 120.0° |
| C5 | C3 | N2 | 113.9° | 120.0° |
| C3 | C5 | C6 | 117.1° | 109.5° |
| C3 | C5 | H14 | 107.5° | 109.5° |
| C3 | C5 | H15 | 107.5° | 109.5° |
| C3 | N2 | C1 | 121.2° | 120.0° |
| C3 | N2 | H13 | 119.4° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.4° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| C1 | N2 | H13 | 119.4° | 120.0° |
| C5 | C6 | C7 | 110.1° | 109.8° |
| C5 | C6 | N16 | 117.0° | 109.9° |
| C6 | C5 | H14 | 107.5° | 109.5° |
| C6 | C5 | H15 | 107.6° | 109.4° |
| C5 | C6 | H16 | 107.7° | 109.8° |
| C7 | C6 | N16 | 105.5° | 107.6° |
| C6 | C7 | O8 | 112.6° | 109.0° |
| C6 | C7 | H4 | 108.7° | 109.6° |
| C6 | C7 | H5 | 108.7° | 109.6° |
| C7 | C6 | H16 | 107.8° | 109.8° |
| C6 | N16 | C15 | 114.2° | 117.7° |
| C6 | N16 | C17 | 116.2° | 121.1° |
| N16 | C6 | H16 | 108.4° | 109.9° |
| C7 | O8 | C9 | 112.9° | 117.8° |
| O8 | C7 | H4 | 108.7° | 109.6° |
| O8 | C7 | H5 | 108.7° | 109.6° |
| O8 | C9 | C10 | 115.3° | 119.8° |
| O8 | C9 | C15 | 123.4° | 120.6° |
| C10 | C9 | C15 | 121.3° | 119.6° |
| C9 | C10 | C11 | 117.9° | 120.0° |
| C9 | C10 | H6 | 121.1° | 120.0° |
| C9 | C15 | N16 | 118.9° | 119.7° |
| C9 | C15 | C14 | 119.7° | 120.0° |
| C15 | N16 | C17 | 127.4° | 121.2° |
| N16 | C15 | C14 | 121.3° | 120.3° |
| N16 | C17 | O18 | 121.7° | 119.9° |
| N16 | C17 | C19 | 123.9° | 120.1° |
| C10 | C11 | F12 | 118.1° | 119.8° |
| C10 | C11 | C13 | 121.5° | 120.3° |
| C11 | C10 | H6 | 121.0° | 120.0° |
| C15 | C14 | C13 | 119.1° | 120.1° |
| C15 | C14 | H8 | 120.4° | 119.8° |
| O18 | C17 | C19 | 114.4° | 120.0° |
| F12 | C11 | C13 | 120.3° | 119.9° |
| C11 | C13 | C14 | 120.4° | 120.0° |
| C11 | C13 | H7 | 119.8° | 120.0° |
| C14 | C13 | H7 | 119.8° | 120.0° |
| C13 | C14 | H8 | 120.5° | 120.1° |
| C17 | C19 | C29 | 115.0° | 120.1° |
| C17 | C19 | C20 | 124.5° | 120.0° |
| C29 | C19 | C20 | 120.4° | 119.9° |
| C19 | C29 | C28 | 119.7° | 119.7° |
| C19 | C29 | H18 | 120.2° | 120.2° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C19 | C20 | H9 | 120.1° | 120.0° |
| C29 | C28 | N27 | 119.7° | 120.6° |
| C29 | C28 | C22 | 120.3° | 120.1° |
| C28 | C29 | H18 | 120.2° | 120.2° |
| C20 | C21 | C22 | 119.3° | 120.1° |
| C21 | C20 | H9 | 120.1° | 120.0° |
| C20 | C21 | H10 | 120.3° | 119.9° |
| N27 | C28 | C22 | 120.0° | 119.3° |
| C28 | N27 | C25 | 121.9° | 119.0° |
| C28 | N27 | H17 | 119.1° | 120.5° |
| C28 | C22 | C21 | 120.5° | 120.1° |
| C28 | C22 | O23 | 119.1° | 119.4° |
| C21 | C22 | O23 | 120.3° | 120.5° |
| C22 | C21 | H10 | 120.4° | 120.0° |
| N27 | C25 | O26 | 125.0° | 120.2° |
| N27 | C25 | C24 | 112.0° | 119.7° |
| C25 | N27 | H17 | 119.0° | 120.5° |
| C22 | O23 | C24 | 112.3° | 116.7° |
| O26 | C25 | C24 | 123.0° | 120.1° |
| C25 | C24 | O23 | 112.4° | 109.6° |
| C25 | C24 | H11 | 108.7° | 109.5° |
| C25 | C24 | H12 | 108.7° | 109.4° |
| O23 | C24 | H11 | 108.8° | 109.4° |
| O23 | C24 | H12 | 108.7° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.4° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C5 | N2 | 176.7° | 180.0° |
| O4 | C3 | N2 | C1 | 15.3° | 0.0° |
| O4 | C3 | C5 | C6 | 157.2° | 91.1° |
| O4 | C3 | N2 | H13 | 164.7° | 180.0° |
| O4 | C3 | C5 | H14 | 36.1° | 148.9° |
| O4 | C3 | C5 | H15 | 81.8° | 28.9° |
| C5 | C3 | N2 | C1 | 168.1° | 180.0° |
| C3 | C5 | C6 | H14 | 121.1° | 120.0° |
| C3 | C5 | C6 | H15 | 121.1° | 120.0° |
| C3 | C5 | C6 | C7 | 158.3° | 163.2° |
| C3 | C5 | C6 | N16 | 81.3° | 45.0° |
| C5 | C3 | N2 | H13 | 11.9° | 0.0° |
| C3 | C5 | H14 | H15 | 116.6° | 120.0° |
| C3 | C5 | C6 | H16 | 41.0° | 75.9° |
| C3 | N2 | C1 | H13 | 180.0° | 180.0° |
| N2 | C3 | C5 | C6 | 26.1° | 88.9° |
| C3 | N2 | C1 | H1 | 180.0° | 60.0° |
| C3 | N2 | C1 | H2 | 60.0° | 60.0° |
| C3 | N2 | C1 | H3 | 60.0° | 180.0° |
| N2 | C3 | C5 | H14 | 147.2° | 31.1° |
| N2 | C3 | C5 | H15 | 95.0° | 151.1° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C5 | C6 | C7 | N16 | 127.1° | 119.5° |
| C5 | C6 | C7 | H16 | 117.2° | 120.9° |
| C5 | C6 | N16 | H16 | 121.9° | 120.9° |
| C5 | C6 | C7 | O8 | 62.3° | 61.3° |
| C5 | C6 | N16 | C15 | 70.3° | 77.5° |
| C5 | C6 | N16 | C17 | 125.2° | 102.4° |
| C5 | C6 | C7 | H4 | 177.2° | 178.8° |
| C5 | C6 | C7 | H5 | 58.1° | 58.6° |
| C6 | C5 | H14 | H15 | 116.6° | 120.0° |
| C7 | C6 | N16 | H16 | 115.3° | 119.5° |
| C6 | C7 | O8 | H4 | 120.5° | 119.9° |
| C6 | C7 | O8 | H5 | 120.5° | 119.9° |
| C6 | C7 | O8 | C9 | 43.6° | 49.6° |
| C7 | C6 | N16 | C15 | 52.6° | 42.0° |
| C7 | C6 | N16 | C17 | 111.9° | 138.0° |
| C6 | C7 | H4 | H5 | 118.6° | 120.3° |
| C7 | C6 | C5 | H14 | 37.2° | 76.8° |
| C7 | C6 | C5 | H15 | 80.6° | 43.2° |
| N16 | C6 | C7 | O8 | 64.8° | 58.2° |
| C6 | N16 | C15 | C9 | 22.9° | 14.0° |
| C6 | N16 | C15 | C17 | 162.5° | 180.0° |
| C6 | N16 | C15 | C14 | 153.7° | 166.3° |
| C6 | N16 | C17 | O18 | 36.5° | 171.2° |
| C6 | N16 | C17 | C19 | 144.3° | 8.8° |
| N16 | C6 | C7 | H4 | 55.7° | 61.6° |
| N16 | C6 | C7 | H5 | 174.8° | 178.2° |
| N16 | C6 | C5 | H14 | 157.6° | 165.0° |
| N16 | C6 | C5 | H15 | 39.8° | 75.0° |
| C7 | O8 | C9 | C10 | 170.6° | 159.8° |
| C7 | O8 | C9 | C15 | 10.3° | 20.5° |
| O8 | C7 | H4 | H5 | 118.5° | 120.2° |
| O8 | C7 | C6 | H16 | 179.6° | 177.8° |
| O8 | C9 | C10 | C15 | 179.1° | 179.7° |
| O8 | C9 | C15 | N16 | 0.6° | 0.7° |
| O8 | C9 | C10 | C11 | 178.3° | 179.6° |
| O8 | C9 | C15 | C14 | 177.2° | 179.5° |
| C9 | O8 | C7 | H4 | 76.9° | 70.3° |
| C9 | O8 | C7 | H5 | 164.1° | 169.5° |
| O8 | C9 | C10 | H6 | 1.6° | 0.4° |
| C10 | C9 | C15 | N16 | 178.5° | 179.6° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C15 | C14 | 1.8° | 0.2° |
| C9 | C10 | C11 | F12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C13 | 0.6° | 0.0° |
| C9 | C15 | N16 | C14 | 176.6° | 179.8° |
| C9 | C15 | N16 | C17 | 139.6° | 166.1° |
| C15 | C9 | C10 | C11 | 0.8° | 0.1° |
| C9 | C15 | C14 | C13 | 1.5° | 0.2° |
| C15 | C9 | C10 | H6 | 179.3° | 179.9° |
| C9 | C15 | C14 | H8 | 178.5° | 180.0° |
| C15 | N16 | C17 | O18 | 161.3° | 8.7° |
| N16 | C15 | C14 | C13 | 178.0° | 179.6° |
| C15 | N16 | C17 | C19 | 17.9° | 171.2° |
| N16 | C15 | C14 | H8 | 1.9° | 0.3° |
| C15 | N16 | C6 | H16 | 167.8° | 161.5° |
| C17 | N16 | C15 | C14 | 43.8° | 13.7° |
| N16 | C17 | O18 | C19 | 179.3° | 180.0° |
| N16 | C17 | C19 | C29 | 140.9° | 151.0° |
| N16 | C17 | C19 | C20 | 39.3° | 29.3° |
| C17 | N16 | C6 | H16 | 3.3° | 18.5° |
| C10 | C11 | F12 | C13 | 179.2° | 180.0° |
| C10 | C11 | C13 | C14 | 0.9° | 0.0° |
| C10 | C11 | C13 | H7 | 179.1° | 179.9° |
| C15 | C14 | C13 | C11 | 0.2° | 0.1° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 179.8° | 180.0° |
| O18 | C17 | C19 | C29 | 38.3° | 28.9° |
| O18 | C17 | C19 | C20 | 141.4° | 150.8° |
| F12 | C11 | C13 | C14 | 179.9° | 180.0° |
| F12 | C11 | C10 | H6 | 0.2° | 0.0° |
| F12 | C11 | C13 | H7 | 0.1° | 0.1° |
| C11 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C11 | C10 | H6 | 179.4° | 179.9° |
| C11 | C13 | C14 | H8 | 179.8° | 180.0° |
| C17 | C19 | C29 | C20 | 179.8° | 179.7° |
| C17 | C19 | C29 | C28 | 179.0° | 179.7° |
| C17 | C19 | C20 | C21 | 179.8° | 179.8° |
| C17 | C19 | C20 | H9 | 0.2° | 0.2° |
| C17 | C19 | C29 | H18 | 1.0° | 0.3° |
| C19 | C29 | C28 | H18 | 180.0° | 180.0° |
| C29 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C29 | C28 | N27 | 178.3° | 179.9° |
| C19 | C29 | C28 | C22 | 2.2° | 0.0° |
| C29 | C19 | C20 | H9 | 179.6° | 179.9° |
| C20 | C19 | C29 | C28 | 0.8° | 0.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | H10 | 179.8° | 180.0° |
| C20 | C19 | C29 | H18 | 179.3° | 180.0° |
| C29 | C28 | N27 | C22 | 179.5° | 179.9° |
| C29 | C28 | C22 | C21 | 2.4° | 0.0° |
| C29 | C28 | N27 | C25 | 171.8° | 164.5° |
| C29 | C28 | C22 | O23 | 179.2° | 180.0° |
| C29 | C28 | N27 | H17 | 8.2° | 15.5° |
| C20 | C21 | C22 | C28 | 1.2° | 0.0° |
| C20 | C21 | C22 | H10 | 180.0° | 179.9° |
| C20 | C21 | C22 | O23 | 177.9° | 180.0° |
| N27 | C28 | C22 | C21 | 178.1° | 179.9° |
| C28 | N27 | C25 | H17 | 180.0° | 180.0° |
| N27 | C28 | C22 | O23 | 1.3° | 0.1° |
| C28 | N27 | C25 | O26 | 168.1° | 178.4° |
| C28 | N27 | C25 | C24 | 14.7° | 1.7° |
| N27 | C28 | C29 | H18 | 1.6° | 0.1° |
| C28 | C22 | C21 | O23 | 176.7° | 180.0° |
| C22 | C28 | N27 | C25 | 7.7° | 15.5° |
| C28 | C22 | O23 | C24 | 32.6° | 32.9° |
| C28 | C22 | C21 | H10 | 178.8° | 180.0° |
| C22 | C28 | N27 | H17 | 172.3° | 164.5° |
| C22 | C28 | C29 | H18 | 177.8° | 180.0° |
| C21 | C22 | O23 | C24 | 150.6° | 147.0° |
| C22 | C21 | C20 | H9 | 179.8° | 179.9° |
| N27 | C25 | O26 | C24 | 176.9° | 179.9° |
| N27 | C25 | C24 | O23 | 45.6° | 31.4° |
| N27 | C25 | C24 | H11 | 74.9° | 151.5° |
| N27 | C25 | C24 | H12 | 166.0° | 88.6° |
| C22 | O23 | C24 | C25 | 54.8° | 46.6° |
| O23 | C22 | C21 | H10 | 2.1° | 0.0° |
| C22 | O23 | C24 | H11 | 65.7° | 166.7° |
| C22 | O23 | C24 | H12 | 175.2° | 73.4° |
| O26 | C25 | C24 | O23 | 137.1° | 148.7° |
| O26 | C25 | C24 | H11 | 102.4° | 28.6° |
| O26 | C25 | C24 | H12 | 16.7° | 91.3° |
| O26 | C25 | N27 | H17 | 11.9° | 1.6° |
| C25 | C24 | O23 | H11 | 120.4° | 120.0° |
| C25 | C24 | O23 | H12 | 120.5° | 120.0° |
| C25 | C24 | H11 | H12 | 118.6° | 119.9° |
| C24 | C25 | N27 | H17 | 165.3° | 178.3° |
| O23 | C24 | H11 | H12 | 118.6° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N2 | H13 | 0.0° | 120.0° |
| H2 | C1 | N2 | H13 | 120.0° | 120.0° |
| H3 | C1 | N2 | H13 | 120.0° | 0.0° |
| H4 | C7 | C6 | H16 | 59.9° | 57.9° |
| H5 | C7 | C6 | H16 | 59.1° | 62.3° |
| H7 | C13 | C14 | H8 | 0.2° | 0.1° |
| H9 | C20 | C21 | H10 | 0.2° | 0.0° |
| H14 | C5 | C6 | H16 | 80.1° | 44.1° |
| H15 | C5 | C6 | H16 | 162.1° | 164.1° |
