E1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C12 | sing | 1.35Å | 1.34Å | |
| N2 | C3 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.46Å | 1.47Å | |
| C4 | N4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.35Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.35Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N5 | sing | 1.38Å | 1.38Å | |
| C14 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N5 | C7 | sing | 1.47Å | 1.48Å | |
| N5 | C9 | sing | 1.47Å | 1.46Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C12 | C11 | 118.9° | 120.0° |
| F2 | C12 | C13 | 119.0° | 120.0° |
| C3 | N2 | C2 | 117.6° | 121.0° |
| N2 | C3 | C4 | 122.0° | 118.7° |
| N2 | C3 | H13 | 119.0° | 120.6° |
| N2 | C2 | N1 | 114.9° | 119.0° |
| N2 | C2 | N3 | 125.1° | 122.0° |
| C12 | C11 | C1 | 118.9° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C12 | C11 | H1 | 120.6° | 120.0° |
| C11 | C1 | N1 | 116.3° | 120.0° |
| C11 | C1 | C15 | 120.1° | 120.0° |
| C1 | C11 | H1 | 120.5° | 120.0° |
| C2 | N1 | C1 | 131.4° | 120.0° |
| N1 | C2 | N3 | 120.0° | 119.0° |
| C2 | N1 | H12 | 114.3° | 120.0° |
| N1 | C1 | C15 | 123.5° | 120.0° |
| C1 | N1 | H12 | 114.3° | 120.0° |
| C3 | C4 | N4 | 123.5° | 121.3° |
| C3 | C4 | C5 | 116.6° | 119.0° |
| C4 | C3 | H13 | 119.0° | 120.6° |
| C12 | C13 | O2 | 121.4° | 120.0° |
| C12 | C13 | C14 | 117.8° | 120.0° |
| C2 | N3 | C5 | 117.5° | 120.5° |
| C1 | C15 | C14 | 119.1° | 120.0° |
| C1 | C15 | H14 | 120.4° | 120.0° |
| C8 | N4 | C4 | 119.3° | 120.9° |
| C8 | N4 | C6 | 118.7° | 120.9° |
| N4 | C8 | H3 | 109.5° | 109.5° |
| N4 | C8 | H4 | 109.5° | 109.4° |
| N4 | C8 | H5 | 109.5° | 109.5° |
| N4 | C4 | C5 | 119.9° | 119.7° |
| C4 | N4 | C6 | 121.9° | 118.3° |
| C4 | C5 | N3 | 121.2° | 118.8° |
| C4 | C5 | N5 | 119.9° | 120.3° |
| O2 | C13 | C14 | 120.8° | 120.0° |
| C13 | O2 | H15 | 109.5° | 114.0° |
| C13 | C14 | C15 | 122.0° | 120.0° |
| C13 | C14 | F1 | 119.0° | 120.0° |
| N3 | C5 | N5 | 118.9° | 120.9° |
| N4 | C6 | O1 | 122.0° | 120.3° |
| N4 | C6 | C7 | 117.6° | 119.4° |
| C15 | C14 | F1 | 119.1° | 120.0° |
| C14 | C15 | H14 | 120.4° | 120.0° |
| C5 | N5 | C7 | 118.8° | 112.1° |
| C5 | N5 | C9 | 122.0° | 111.0° |
| O1 | C6 | C7 | 120.4° | 120.3° |
| C6 | C7 | N5 | 112.9° | 110.3° |
| C6 | C7 | C10 | 111.1° | 109.3° |
| C6 | C7 | H2 | 107.4° | 109.4° |
| C7 | N5 | C9 | 119.3° | 111.0° |
| N5 | C7 | C10 | 109.8° | 109.3° |
| N5 | C7 | H2 | 107.9° | 109.2° |
| N5 | C9 | H6 | 109.5° | 109.5° |
| N5 | C9 | H7 | 109.5° | 109.5° |
| N5 | C9 | H8 | 109.4° | 109.5° |
| C10 | C7 | H2 | 107.5° | 109.3° |
| C7 | C10 | H9 | 109.5° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H11 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.4° |
| H6 | C9 | H8 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.4° |
| H9 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C12 | C11 | C13 | 179.7° | 179.7° |
| F2 | C12 | C11 | C1 | 179.3° | 180.0° |
| F2 | C12 | C13 | O2 | 0.9° | 0.3° |
| F2 | C12 | C13 | C14 | 179.7° | 179.7° |
| F2 | C12 | C11 | H1 | 0.7° | 0.2° |
| C3 | N2 | C2 | N1 | 179.3° | 179.9° |
| N2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C3 | N2 | C2 | N3 | 0.8° | 0.2° |
| N2 | C3 | C4 | N4 | 179.8° | 179.9° |
| N2 | C3 | C4 | C5 | 0.1° | 0.2° |
| N2 | C2 | N1 | N3 | 178.6° | 179.7° |
| N2 | C2 | N1 | C1 | 166.6° | 5.6° |
| C2 | N2 | C3 | C4 | 0.4° | 0.0° |
| N2 | C2 | N3 | C5 | 0.6° | 0.3° |
| N2 | C2 | N1 | H12 | 13.3° | 174.4° |
| C2 | N2 | C3 | H13 | 179.6° | 180.0° |
| C12 | C11 | C1 | H1 | 180.0° | 179.8° |
| C12 | C11 | C1 | N1 | 179.7° | 180.0° |
| C12 | C11 | C1 | C15 | 1.0° | 0.2° |
| C11 | C12 | C13 | O2 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C1 | N1 | C2 | 164.3° | 146.3° |
| C11 | C1 | N1 | C15 | 178.7° | 179.7° |
| C1 | C11 | C12 | C13 | 1.0° | 0.2° |
| C11 | C1 | C15 | C14 | 0.5° | 0.0° |
| C11 | C1 | N1 | H12 | 15.7° | 33.7° |
| C11 | C1 | C15 | H14 | 179.5° | 179.9° |
| C2 | N1 | C1 | H12 | 180.0° | 180.0° |
| C2 | N1 | C1 | C15 | 17.0° | 33.9° |
| N1 | C2 | N3 | C5 | 179.1° | 180.0° |
| C1 | N1 | C2 | N3 | 14.7° | 174.7° |
| N1 | C1 | C15 | C14 | 179.2° | 179.7° |
| N1 | C1 | C11 | H1 | 0.3° | 0.2° |
| N1 | C1 | C15 | H14 | 0.8° | 0.4° |
| C3 | C4 | N4 | C8 | 8.0° | 17.9° |
| C3 | C4 | N4 | C5 | 179.7° | 179.7° |
| C3 | C4 | C5 | N3 | 0.2° | 0.1° |
| C3 | C4 | N4 | C6 | 173.3° | 162.1° |
| C3 | C4 | C5 | N5 | 179.6° | 180.0° |
| C12 | C13 | O2 | C14 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | F1 | 179.3° | 180.0° |
| C13 | C12 | C11 | H1 | 179.0° | 180.0° |
| C12 | C13 | O2 | H15 | 180.0° | 90.1° |
| C2 | N3 | C5 | C4 | 0.1° | 0.1° |
| C2 | N3 | C5 | N5 | 179.3° | 179.7° |
| N3 | C2 | N1 | H12 | 165.3° | 5.3° |
| C1 | C15 | C14 | C13 | 0.1° | 0.2° |
| C1 | C15 | C14 | H14 | 180.0° | 179.9° |
| C1 | C15 | C14 | F1 | 179.3° | 180.0° |
| C15 | C1 | C11 | H1 | 179.0° | 180.0° |
| C15 | C1 | N1 | H12 | 163.0° | 146.0° |
| C8 | N4 | C4 | C6 | 178.7° | 180.0° |
| C8 | N4 | C4 | C5 | 171.7° | 162.4° |
| C8 | N4 | C6 | O1 | 7.1° | 1.3° |
| C8 | N4 | C6 | C7 | 172.6° | 178.7° |
| N4 | C8 | H3 | H4 | 120.0° | 120.0° |
| N4 | C8 | H3 | H5 | 120.0° | 120.1° |
| N4 | C8 | H4 | H5 | 120.0° | 120.0° |
| N4 | C4 | C5 | N3 | 180.0° | 179.8° |
| N4 | C4 | C5 | N5 | 0.6° | 0.3° |
| C4 | N4 | C6 | O1 | 171.6° | 178.7° |
| C4 | N4 | C6 | C7 | 8.7° | 1.3° |
| C4 | N4 | C8 | H3 | 180.0° | 90.0° |
| C4 | N4 | C8 | H4 | 60.0° | 150.0° |
| C4 | N4 | C8 | H5 | 60.0° | 30.0° |
| N4 | C4 | C3 | H13 | 0.2° | 0.2° |
| C4 | C5 | N3 | N5 | 179.4° | 179.8° |
| C5 | C4 | N4 | C6 | 7.0° | 17.6° |
| C4 | C5 | N5 | C7 | 21.5° | 35.4° |
| C4 | C5 | N5 | C9 | 158.7° | 160.2° |
| C5 | C4 | C3 | H13 | 179.9° | 179.9° |
| O2 | C13 | C14 | C15 | 178.9° | 179.8° |
| O2 | C13 | C14 | F1 | 0.5° | 0.0° |
| C13 | C14 | C15 | F1 | 179.4° | 179.8° |
| C13 | C14 | C15 | H14 | 179.9° | 179.7° |
| C14 | C13 | O2 | H15 | 1.2° | 90.0° |
| N3 | C5 | N5 | C7 | 157.9° | 144.8° |
| N3 | C5 | N5 | C9 | 21.9° | 20.0° |
| N4 | C6 | O1 | C7 | 179.7° | 180.0° |
| N4 | C6 | C7 | N5 | 28.6° | 35.0° |
| N4 | C6 | C7 | C10 | 95.3° | 155.3° |
| N4 | C6 | C7 | H2 | 147.5° | 85.0° |
| C6 | N4 | C8 | H3 | 1.3° | 90.0° |
| C6 | N4 | C8 | H4 | 118.8° | 30.0° |
| C6 | N4 | C8 | H5 | 121.3° | 150.0° |
| C5 | N5 | C7 | C6 | 35.3° | 50.5° |
| C5 | N5 | C7 | C9 | 179.8° | 124.8° |
| C5 | N5 | C7 | C10 | 89.3° | 170.7° |
| C5 | N5 | C7 | H2 | 153.9° | 69.7° |
| C5 | N5 | C9 | H6 | 180.0° | 56.0° |
| C5 | N5 | C9 | H7 | 60.0° | 176.0° |
| C5 | N5 | C9 | H8 | 60.0° | 63.9° |
| F1 | C14 | C15 | H14 | 0.7° | 0.1° |
| O1 | C6 | C7 | N5 | 151.6° | 145.0° |
| O1 | C6 | C7 | C10 | 84.5° | 24.7° |
| O1 | C6 | C7 | H2 | 32.8° | 95.0° |
| C6 | C7 | N5 | C10 | 124.6° | 120.2° |
| C6 | C7 | N5 | H2 | 118.6° | 120.2° |
| C6 | C7 | N5 | C9 | 144.9° | 175.3° |
| C6 | C7 | C10 | H2 | 117.2° | 119.7° |
| C6 | C7 | C10 | H9 | 180.0° | 60.0° |
| C6 | C7 | C10 | H10 | 60.0° | 180.0° |
| C6 | C7 | C10 | H11 | 60.0° | 60.0° |
| N5 | C7 | C10 | H2 | 117.1° | 119.5° |
| C7 | N5 | C9 | H6 | 0.2° | 69.3° |
| C7 | N5 | C9 | H7 | 119.7° | 50.6° |
| C7 | N5 | C9 | H8 | 120.2° | 170.7° |
| N5 | C7 | C10 | H9 | 54.4° | 60.8° |
| N5 | C7 | C10 | H10 | 174.4° | 59.2° |
| N5 | C7 | C10 | H11 | 65.6° | 179.1° |
| C9 | N5 | C7 | C10 | 90.5° | 64.5° |
| C9 | N5 | C7 | H2 | 26.4° | 55.1° |
| N5 | C9 | H6 | H7 | 120.0° | 120.0° |
| N5 | C9 | H6 | H8 | 120.0° | 120.0° |
| N5 | C9 | H7 | H8 | 120.0° | 120.1° |
| C7 | C10 | H9 | H10 | 120.0° | 120.0° |
| C7 | C10 | H9 | H11 | 120.0° | 120.0° |
| C7 | C10 | H10 | H11 | 120.0° | 120.0° |
| H2 | C7 | C10 | H9 | 62.8° | 179.7° |
| H2 | C7 | C10 | H10 | 57.2° | 60.3° |
| H2 | C7 | C10 | H11 | 177.3° | 59.7° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 119.9° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
