E3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C15 | doub | 1.21Å | 1.21Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| F1 | C3 | sing | 1.35Å | 1.36Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | N3 | sing | 1.48Å | 1.46Å | |
| C14 | C11 | sing | 1.54Å | 1.53Å | |
| N2 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C13 | sing | 1.48Å | 1.46Å | |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C8 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | O2 | sing | 1.34Å | 28.68Å | |
| O2 | N4 | sing | 1.22Å | 0.00Å | |
| N4 | C17 | sing | 1.34Å | 0.00Å | |
| C17 | C18 | sing | 1.51Å | 0.00Å | |
| C18 | C19 | sing | 1.54Å | 0.00Å | |
| C19 | C20 | sing | 1.51Å | 0.00Å | |
| C20 | N4 | sing | 1.34Å | 0.00Å | |
| C17 | O4 | doub | 1.21Å | 0.00Å | |
| C20 | O3 | doub | 1.21Å | 0.00Å | |
| C18 | H14 | sing | 1.09Å | 0.00Å | |
| C18 | H15 | sing | 1.09Å | 0.00Å | |
| C19 | H16 | sing | 1.09Å | 0.00Å | |
| C19 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | N3 | 125.3° | 120.0° |
| O1 | C15 | O2 | 95.3° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | C6 | 120.2° | 119.9° |
| C2 | C1 | H6 | 119.9° | 120.1° |
| C1 | C2 | H7 | 120.8° | 119.9° |
| C2 | C3 | F1 | 118.4° | 119.9° |
| C2 | C3 | C4 | 123.1° | 120.1° |
| C3 | C2 | H7 | 120.8° | 120.0° |
| F1 | C3 | C4 | 118.5° | 119.9° |
| C15 | N3 | C14 | 121.3° | 127.8° |
| C15 | N3 | C13 | 124.3° | 127.9° |
| N3 | C15 | O2 | 40.2° | 120.0° |
| C1 | C6 | N1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C6 | C1 | H6 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C3 | C4 | H1 | 120.8° | 120.0° |
| C9 | C10 | C11 | 115.3° | 117.4° |
| C9 | C10 | C12 | 119.8° | 117.4° |
| C10 | C9 | N2 | 122.3° | 125.8° |
| C10 | C9 | C8 | 128.0° | 125.9° |
| C9 | C10 | H9 | 116.8° | 115.6° |
| C11 | C10 | C12 | 59.0° | 60.6° |
| C10 | C11 | C14 | 116.0° | 118.1° |
| C10 | C11 | C12 | 60.5° | 59.7° |
| C11 | C10 | H9 | 116.6° | 117.4° |
| C10 | C11 | H10 | 119.2° | 119.5° |
| C10 | C12 | C13 | 116.8° | 118.1° |
| C10 | C12 | C11 | 60.5° | 59.7° |
| C12 | C10 | H9 | 116.6° | 117.3° |
| C10 | C12 | H11 | 119.0° | 119.5° |
| N3 | C14 | C11 | 104.3° | 104.6° |
| C14 | N3 | C13 | 114.4° | 104.3° |
| N3 | C14 | H12 | 110.7° | 110.5° |
| N3 | C14 | H13 | 110.7° | 110.4° |
| C14 | C11 | C12 | 108.4° | 105.0° |
| C14 | C11 | H10 | 119.1° | 118.2° |
| C11 | C14 | H12 | 110.7° | 110.4° |
| C11 | C14 | H13 | 110.7° | 110.4° |
| C9 | N2 | N1 | 106.0° | 108.2° |
| N2 | C9 | C8 | 109.6° | 108.3° |
| N2 | N1 | C6 | 120.0° | 126.1° |
| N2 | N1 | C7 | 111.7° | 107.9° |
| N3 | C13 | C12 | 104.3° | 104.7° |
| N3 | C13 | H3 | 110.7° | 110.4° |
| N3 | C13 | H4 | 110.7° | 110.4° |
| N1 | C6 | C5 | 120.1° | 120.1° |
| C6 | N1 | C7 | 128.3° | 126.1° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H8 | 119.9° | 120.0° |
| C9 | C8 | C7 | 105.6° | 107.9° |
| C9 | C8 | H5 | 127.2° | 126.1° |
| C5 | C4 | H1 | 120.8° | 120.0° |
| C4 | C5 | H8 | 119.9° | 120.0° |
| N1 | C7 | C8 | 107.1° | 107.7° |
| N1 | C7 | H2 | 126.5° | 126.1° |
| C13 | C12 | C11 | 108.2° | 104.9° |
| C12 | C13 | H3 | 110.8° | 110.4° |
| C12 | C13 | H4 | 110.8° | 110.4° |
| C13 | C12 | H11 | 118.8° | 117.7° |
| C12 | C11 | H10 | 119.7° | 121.8° |
| C11 | C12 | H11 | 119.5° | 123.1° |
| C8 | C7 | H2 | 126.5° | 126.2° |
| C7 | C8 | H5 | 127.2° | 126.0° |
| H3 | C13 | H4 | 109.5° | 110.4° |
| H12 | C14 | H13 | 109.5° | 110.5° |
| C15 | O2 | N4 | 90.0° | 117.0° |
| O2 | N4 | C17 | 90.0° | 122.8° |
| O2 | N4 | C20 | 90.0° | 122.8° |
| N4 | C17 | C18 | 90.0° | 109.2° |
| C17 | N4 | C20 | 90.0° | 114.4° |
| N4 | C17 | O4 | 90.0° | 125.4° |
| C17 | C18 | C19 | 90.0° | 103.6° |
| C18 | C17 | O4 | 90.0° | 125.4° |
| C17 | C18 | H14 | 90.0° | 110.6° |
| C17 | C18 | H15 | 90.0° | 110.6° |
| C18 | C19 | C20 | 90.0° | 103.6° |
| C19 | C18 | H14 | 90.0° | 110.6° |
| C19 | C18 | H15 | 90.0° | 110.6° |
| C18 | C19 | H16 | 90.0° | 110.6° |
| C18 | C19 | H17 | 90.0° | 110.6° |
| C19 | C20 | N4 | 90.0° | 109.2° |
| C19 | C20 | O3 | 90.0° | 125.4° |
| C20 | C19 | H16 | 90.0° | 110.8° |
| C20 | C19 | H17 | 90.0° | 110.3° |
| N4 | C20 | O3 | 90.0° | 125.4° |
| H14 | C18 | H15 | 90.0° | 110.7° |
| H16 | C19 | H17 | 90.0° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | N3 | O2 | 48.4° | 179.9° |
| O1 | C15 | N3 | C14 | 159.3° | 179.7° |
| O1 | C15 | N3 | C13 | 20.5° | 0.1° |
| O1 | C15 | O2 | N4 | 90.0° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.1° |
| C1 | C2 | C3 | F1 | 178.3° | 179.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C6 | N1 | 177.5° | 179.4° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C3 | F1 | C4 | 179.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.8° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C2 | C1 | H6 | 179.9° | 179.8° |
| F1 | C3 | C4 | C5 | 178.4° | 179.9° |
| F1 | C3 | C4 | H1 | 1.6° | 0.3° |
| F1 | C3 | C2 | H7 | 1.7° | 0.3° |
| C15 | N3 | C14 | C13 | 179.8° | 179.7° |
| C15 | N3 | C14 | C11 | 173.5° | 140.8° |
| C15 | N3 | C13 | C12 | 174.1° | 140.7° |
| C15 | N3 | C13 | H3 | 66.8° | 21.9° |
| C15 | N3 | C13 | H4 | 54.9° | 100.5° |
| C15 | N3 | C14 | H12 | 54.3° | 100.5° |
| C15 | N3 | C14 | H13 | 67.4° | 22.0° |
| N3 | C15 | O2 | N4 | 90.0° | 179.9° |
| C1 | C6 | N1 | N2 | 1.1° | 5.0° |
| C1 | C6 | N1 | C5 | 178.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | N1 | C7 | 179.8° | 175.0° |
| C6 | C1 | C2 | H7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H8 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H7 | 179.4° | 179.7° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 110.9° | 107.6° |
| C9 | C10 | C11 | H9 | 142.6° | 144.8° |
| C9 | C10 | C12 | H9 | 150.2° | 144.7° |
| C9 | C10 | C11 | C14 | 151.8° | 160.8° |
| C10 | C9 | N2 | C8 | 178.4° | 180.0° |
| C10 | C9 | N2 | N1 | 178.1° | 180.0° |
| C9 | C10 | C12 | C13 | 160.0° | 160.8° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C10 | C9 | C8 | H5 | 2.0° | 0.0° |
| C9 | C10 | C11 | H10 | 1.3° | 4.2° |
| C9 | C10 | C12 | H11 | 6.1° | 5.6° |
| C11 | C10 | C12 | H9 | 106.4° | 107.7° |
| C10 | C11 | C14 | N3 | 69.9° | 39.5° |
| C10 | C11 | C14 | C12 | 65.5° | 63.3° |
| C10 | C11 | C14 | H10 | 153.1° | 157.0° |
| C11 | C10 | C9 | N2 | 158.4° | 95.1° |
| C11 | C10 | C9 | C8 | 23.6° | 85.0° |
| C10 | C11 | C12 | C13 | 111.0° | 114.1° |
| C10 | C11 | C12 | H10 | 108.8° | 108.0° |
| C11 | C10 | C12 | H11 | 109.5° | 113.3° |
| C10 | C11 | C14 | H12 | 170.9° | 158.3° |
| C10 | C11 | C14 | H13 | 49.2° | 79.3° |
| C12 | C10 | C9 | N2 | 91.1° | 164.3° |
| C10 | C12 | C13 | N3 | 68.4° | 39.4° |
| C12 | C10 | C9 | C8 | 90.9° | 15.7° |
| C10 | C12 | C13 | H11 | 153.9° | 155.6° |
| C10 | C12 | C13 | H3 | 50.8° | 79.4° |
| C10 | C12 | C13 | H4 | 172.4° | 158.2° |
| N3 | C14 | C11 | H12 | 119.1° | 118.8° |
| N3 | C14 | C11 | H13 | 119.2° | 118.8° |
| C14 | N3 | C13 | C12 | 6.1° | 39.6° |
| N3 | C14 | C11 | C12 | 4.5° | 23.9° |
| C14 | N3 | C13 | H3 | 113.1° | 158.4° |
| C14 | N3 | C13 | H4 | 125.3° | 79.2° |
| N3 | C14 | C11 | H10 | 137.0° | 163.6° |
| N3 | C14 | H12 | H13 | 122.4° | 122.5° |
| C14 | N3 | C15 | O2 | 152.3° | 0.5° |
| C11 | C14 | N3 | C13 | 6.7° | 39.6° |
| C14 | C11 | C12 | C13 | 1.0° | 0.0° |
| C14 | C11 | C12 | H10 | 141.2° | 137.9° |
| C14 | C11 | C10 | H9 | 9.1° | 16.0° |
| C14 | C11 | C12 | H11 | 141.3° | 138.4° |
| C11 | C14 | H12 | H13 | 122.4° | 122.3° |
| C9 | N2 | N1 | C6 | 178.8° | 180.0° |
| C9 | N2 | N1 | C7 | 0.1° | 0.0° |
| N2 | C9 | C8 | C7 | 0.2° | 0.0° |
| N2 | C9 | C8 | H5 | 179.8° | 179.9° |
| N2 | C9 | C10 | H9 | 59.0° | 50.4° |
| N2 | N1 | C6 | C7 | 178.7° | 180.0° |
| N2 | N1 | C6 | C5 | 176.9° | 175.0° |
| N1 | N2 | C9 | C8 | 0.2° | 0.0° |
| N2 | N1 | C7 | C8 | 0.0° | 0.0° |
| N2 | N1 | C7 | H2 | 180.0° | 179.9° |
| N3 | C13 | C12 | H3 | 119.1° | 118.8° |
| N3 | C13 | C12 | H4 | 119.2° | 118.8° |
| N3 | C13 | C12 | C11 | 2.9° | 23.9° |
| N3 | C13 | H3 | H4 | 122.4° | 122.4° |
| N3 | C13 | C12 | H11 | 137.7° | 164.9° |
| C13 | N3 | C14 | H12 | 125.9° | 79.2° |
| C13 | N3 | C14 | H13 | 112.4° | 158.3° |
| C13 | N3 | C15 | O2 | 27.9° | 180.0° |
| N1 | C6 | C5 | C4 | 177.4° | 180.0° |
| C6 | N1 | C7 | C8 | 178.9° | 180.0° |
| C6 | N1 | C7 | H2 | 1.1° | 0.0° |
| N1 | C6 | C1 | H6 | 2.5° | 0.1° |
| N1 | C6 | C5 | H8 | 2.6° | 0.0° |
| C6 | C5 | C4 | H8 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 1.9° | 5.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 179.6° | 179.9° |
| C9 | C8 | C7 | N1 | 0.1° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 119.0° | 129.6° |
| N1 | C7 | C8 | H2 | 180.0° | 180.0° |
| N1 | C7 | C8 | H5 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 140.3° | 138.4° |
| C12 | C13 | H3 | H4 | 122.4° | 122.4° |
| C13 | C12 | C10 | H9 | 9.8° | 16.1° |
| C13 | C12 | C11 | H10 | 140.2° | 137.9° |
| C11 | C12 | C13 | H3 | 116.3° | 142.7° |
| C11 | C12 | C13 | H4 | 122.0° | 94.9° |
| C12 | C11 | C14 | H12 | 123.6° | 95.0° |
| C12 | C11 | C14 | H13 | 114.7° | 142.6° |
| H1 | C4 | C5 | H8 | 0.1° | 0.0° |
| H2 | C7 | C8 | H5 | 0.2° | 0.0° |
| H3 | C13 | C12 | H11 | 103.1° | 76.2° |
| H4 | C13 | C12 | H11 | 18.6° | 46.2° |
| H6 | C1 | C2 | H7 | 0.1° | 0.6° |
| H9 | C10 | C11 | H10 | 143.9° | 140.7° |
| H9 | C10 | C12 | H11 | 144.1° | 139.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.5° |
| H10 | C11 | C14 | H12 | 17.9° | 44.7° |
| H10 | C11 | C14 | H13 | 103.8° | 77.7° |
| C15 | O2 | N4 | C17 | 90.0° | 90.0° |
| C15 | O2 | N4 | C20 | 90.0° | 90.2° |
| O2 | N4 | C17 | C20 | 90.0° | 179.7° |
| O2 | N4 | C17 | C18 | 90.0° | 180.0° |
| O2 | N4 | C20 | C19 | 90.0° | 179.8° |
| O2 | N4 | C17 | O4 | 90.0° | 0.0° |
| O2 | N4 | C20 | O3 | 90.0° | 0.2° |
| N4 | C17 | C18 | O4 | 90.0° | 180.0° |
| N4 | C17 | C18 | C19 | 90.0° | 0.0° |
| C17 | N4 | C20 | C19 | 90.0° | 0.4° |
| C17 | N4 | C20 | O3 | 90.0° | 180.0° |
| N4 | C17 | C18 | H14 | 90.0° | 118.5° |
| N4 | C17 | C18 | H15 | 90.0° | 118.5° |
| C17 | C18 | C19 | H14 | 90.0° | 118.5° |
| C17 | C18 | C19 | H15 | 90.0° | 118.5° |
| C17 | C18 | C19 | C20 | 90.0° | 0.2° |
| C18 | C17 | N4 | C20 | 90.0° | 0.3° |
| C17 | C18 | H14 | H15 | 90.0° | 123.0° |
| C17 | C18 | C19 | H16 | 90.0° | 118.5° |
| C17 | C18 | C19 | H17 | 90.0° | 118.5° |
| C18 | C19 | C20 | H16 | 90.0° | 118.6° |
| C18 | C19 | C20 | H17 | 90.0° | 118.4° |
| C18 | C19 | C20 | N4 | 90.0° | 0.4° |
| C19 | C18 | C17 | O4 | 90.0° | 180.0° |
| C18 | C19 | C20 | O3 | 90.0° | 180.0° |
| C19 | C18 | H14 | H15 | 90.0° | 122.9° |
| C18 | C19 | H16 | H17 | 90.0° | 123.0° |
| C19 | C20 | N4 | O3 | 90.0° | 179.6° |
| C20 | C19 | C18 | H14 | 90.0° | 118.8° |
| C20 | C19 | C18 | H15 | 90.0° | 118.3° |
| C20 | C19 | H16 | H17 | 90.0° | 122.8° |
| C20 | N4 | C17 | O4 | 90.0° | 179.7° |
| N4 | C20 | C19 | H16 | 90.0° | 118.2° |
| N4 | C20 | C19 | H17 | 90.0° | 118.8° |
| O4 | C17 | C18 | H14 | 90.0° | 61.5° |
| O4 | C17 | C18 | H15 | 90.0° | 61.6° |
| O3 | C20 | C19 | H16 | 90.0° | 61.4° |
| O3 | C20 | C19 | H17 | 90.0° | 61.6° |
| H14 | C18 | C19 | H16 | 90.0° | 0.0° |
| H14 | C18 | C19 | H17 | 90.0° | 123.0° |
| H15 | C18 | C19 | H16 | 90.0° | 123.0° |
| H15 | C18 | C19 | H17 | 90.0° | 0.0° |
