F1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | sing | 1.40Å | 1.34Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | N1 | sing | 1.47Å | 1.41Å | |
| O2 | C4 | doub | 1.22Å | 1.20Å | |
| N1 | C4 | sing | 1.35Å | 1.33Å | |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| C4 | N | sing | 1.35Å | 1.31Å | |
| O1 | C2 | doub | 1.21Å | 1.19Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C1 | O | sing | 1.45Å | 1.41Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| C14 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C2 | O | sing | 1.34Å | 1.32Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C13 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.44Å | |
| N3 | C15 | sing | 1.47Å | 1.45Å | |
| N3 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C9 | C8 | 119.5° | 120.1° |
| N2 | C9 | C10 | 120.3° | 120.0° |
| C9 | N2 | H19 | 109.5° | 120.0° |
| C9 | N2 | H20 | 109.5° | 120.0° |
| C8 | C9 | C10 | 120.2° | 119.9° |
| C9 | C8 | C7 | 119.3° | 120.0° |
| C9 | C8 | H18 | 120.4° | 120.0° |
| C9 | C10 | C11 | 121.0° | 119.9° |
| C9 | C10 | H21 | 119.5° | 120.1° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H17 | 120.0° | 120.0° |
| C7 | C8 | H18 | 120.3° | 120.1° |
| C10 | C11 | C6 | 118.5° | 120.1° |
| C11 | C10 | H21 | 119.5° | 120.0° |
| C10 | C11 | H22 | 120.7° | 119.9° |
| C7 | C6 | C11 | 121.0° | 120.2° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | H17 | 120.0° | 120.0° |
| C11 | C6 | C5 | 118.6° | 119.9° |
| C6 | C11 | H22 | 120.7° | 120.0° |
| C6 | C5 | N1 | 112.7° | 109.4° |
| C6 | C5 | H15 | 108.6° | 109.5° |
| C6 | C5 | H16 | 108.6° | 109.5° |
| C5 | N1 | C4 | 124.7° | 120.0° |
| C5 | N1 | C12 | 112.2° | 120.0° |
| N1 | C5 | H15 | 108.7° | 109.5° |
| N1 | C5 | H16 | 108.7° | 109.4° |
| O2 | C4 | N1 | 123.1° | 120.0° |
| O2 | C4 | N | 121.4° | 120.0° |
| C4 | N1 | C12 | 123.1° | 120.0° |
| N1 | C4 | N | 115.5° | 120.0° |
| N1 | C12 | C13 | 106.0° | 109.5° |
| N1 | C12 | H9 | 110.3° | 109.5° |
| N1 | C12 | H10 | 110.3° | 109.4° |
| C4 | N | C3 | 121.5° | 120.0° |
| C4 | N | H8 | 119.3° | 120.0° |
| O1 | C2 | O | 123.1° | 120.0° |
| O1 | C2 | C3 | 126.2° | 120.0° |
| C | C1 | O | 107.1° | 109.5° |
| C | C1 | H1 | 110.1° | 109.4° |
| C | C1 | H2 | 110.1° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | O | C2 | 120.9° | 117.0° |
| O | C1 | H1 | 110.1° | 109.5° |
| O | C1 | H2 | 110.1° | 109.5° |
| C12 | C13 | C14 | 130.9° | 126.7° |
| C12 | C13 | N5 | 123.0° | 126.7° |
| C13 | C12 | H9 | 110.3° | 109.5° |
| C13 | C12 | H10 | 110.3° | 109.5° |
| C13 | C14 | N3 | 106.5° | 106.2° |
| C14 | C13 | N5 | 106.1° | 106.5° |
| C13 | C14 | H11 | 126.8° | 126.9° |
| C14 | N3 | C15 | 128.1° | 125.9° |
| C14 | N3 | N4 | 113.8° | 108.2° |
| N3 | C14 | H11 | 126.7° | 126.9° |
| O | C2 | C3 | 110.7° | 120.0° |
| C2 | C3 | N | 112.9° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C13 | N5 | N4 | 111.4° | 108.8° |
| N | C3 | H6 | 108.6° | 109.4° |
| N | C3 | H7 | 108.6° | 109.5° |
| C3 | N | H8 | 119.3° | 120.0° |
| C15 | N3 | N4 | 118.0° | 125.9° |
| N3 | C15 | H12 | 109.5° | 109.4° |
| N3 | C15 | H13 | 109.5° | 109.4° |
| N3 | C15 | H14 | 109.4° | 109.5° |
| N3 | N4 | N5 | 102.2° | 110.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C | H4 | 109.4° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H19 | N2 | H20 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C8 | C10 | 179.6° | 180.0° |
| N2 | C9 | C8 | C7 | 179.6° | 180.0° |
| N2 | C9 | C10 | C11 | 179.7° | 179.7° |
| N2 | C9 | C8 | H18 | 0.4° | 0.1° |
| C9 | N2 | H19 | H20 | 120.0° | 180.0° |
| N2 | C9 | C10 | H21 | 0.3° | 0.0° |
| C9 | C8 | C7 | H18 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H17 | 179.9° | 180.0° |
| C8 | C9 | N2 | H19 | 180.0° | 0.0° |
| C8 | C9 | N2 | H20 | 60.0° | 180.0° |
| C8 | C9 | C10 | H21 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H21 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C10 | C9 | N2 | H19 | 0.4° | 180.0° |
| C10 | C9 | N2 | H20 | 120.4° | 0.0° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C8 | C7 | C6 | H17 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.3° |
| C8 | C7 | C6 | C5 | 179.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.5° |
| C10 | C11 | C6 | H22 | 180.0° | 179.5° |
| C10 | C11 | C6 | C5 | 178.9° | 179.8° |
| C7 | C6 | C11 | C5 | 178.9° | 179.7° |
| C7 | C6 | C5 | N1 | 123.8° | 90.1° |
| C7 | C6 | C5 | H15 | 115.7° | 29.9° |
| C7 | C6 | C5 | H16 | 3.3° | 150.0° |
| C6 | C7 | C8 | H18 | 179.9° | 180.0° |
| C7 | C6 | C11 | H22 | 180.0° | 180.0° |
| C11 | C6 | C5 | N1 | 57.3° | 90.2° |
| C11 | C6 | C5 | H15 | 63.2° | 149.8° |
| C11 | C6 | C5 | H16 | 177.8° | 29.7° |
| C11 | C6 | C7 | H17 | 179.9° | 179.8° |
| C6 | C11 | C10 | H21 | 180.0° | 179.7° |
| C6 | C5 | N1 | H15 | 120.5° | 120.0° |
| C6 | C5 | N1 | H16 | 120.5° | 119.9° |
| C6 | C5 | N1 | C4 | 110.2° | 90.0° |
| C6 | C5 | N1 | C12 | 69.1° | 90.1° |
| C6 | C5 | H15 | H16 | 118.5° | 120.0° |
| C5 | C6 | C7 | H17 | 1.0° | 0.1° |
| C5 | C6 | C11 | H22 | 1.1° | 0.3° |
| C5 | N1 | C4 | O2 | 12.1° | 0.0° |
| C5 | N1 | C4 | C12 | 179.2° | 180.0° |
| C5 | N1 | C4 | N | 168.2° | 180.0° |
| C5 | N1 | C12 | C13 | 87.5° | 90.0° |
| C5 | N1 | C12 | H9 | 31.9° | 30.1° |
| C5 | N1 | C12 | H10 | 153.0° | 150.0° |
| N1 | C5 | H15 | H16 | 118.5° | 120.0° |
| O2 | C4 | N1 | N | 179.7° | 180.0° |
| O2 | C4 | N1 | C12 | 168.7° | 180.0° |
| O2 | C4 | N | C3 | 0.6° | 0.0° |
| O2 | C4 | N | H8 | 179.4° | 180.0° |
| C4 | N1 | C12 | C13 | 93.2° | 90.0° |
| N1 | C4 | N | C3 | 179.1° | 180.0° |
| N1 | C4 | N | H8 | 0.9° | 0.0° |
| C4 | N1 | C12 | H9 | 147.4° | 150.0° |
| C4 | N1 | C12 | H10 | 26.3° | 30.0° |
| C4 | N1 | C5 | H15 | 10.3° | 150.0° |
| C4 | N1 | C5 | H16 | 129.3° | 30.0° |
| C12 | N1 | C4 | N | 11.0° | 0.0° |
| N1 | C12 | C13 | H9 | 119.4° | 120.0° |
| N1 | C12 | C13 | H10 | 119.5° | 120.0° |
| N1 | C12 | C13 | C14 | 16.2° | 95.3° |
| N1 | C12 | C13 | N5 | 162.1° | 85.0° |
| N1 | C12 | H9 | H10 | 121.6° | 120.0° |
| C12 | N1 | C5 | H15 | 170.4° | 30.0° |
| C12 | N1 | C5 | H16 | 51.4° | 150.0° |
| C4 | N | C3 | C2 | 72.3° | 180.0° |
| C4 | N | C3 | H8 | 180.0° | 180.0° |
| C4 | N | C3 | H6 | 167.2° | 60.0° |
| C4 | N | C3 | H7 | 48.2° | 59.9° |
| O1 | C2 | O | C1 | 1.7° | 0.0° |
| O1 | C2 | O | C3 | 179.3° | 179.7° |
| O1 | C2 | C3 | N | 16.3° | 0.1° |
| O1 | C2 | C3 | H6 | 104.2° | 120.0° |
| O1 | C2 | C3 | H7 | 136.8° | 120.0° |
| C | C1 | O | H1 | 119.6° | 120.0° |
| C | C1 | O | H2 | 119.6° | 120.0° |
| C | C1 | O | C2 | 178.5° | 180.0° |
| C | C1 | H1 | H2 | 121.1° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | O | C2 | C3 | 177.6° | 179.7° |
| O | C1 | H1 | H2 | 121.1° | 120.1° |
| O | C1 | C | H3 | 180.0° | 60.0° |
| O | C1 | C | H4 | 60.0° | 179.9° |
| O | C1 | C | H5 | 60.0° | 60.0° |
| C12 | C13 | C14 | N5 | 178.6° | 179.7° |
| C12 | C13 | C14 | N3 | 178.7° | 180.0° |
| C12 | C13 | N5 | N4 | 178.9° | 179.8° |
| C13 | C12 | H9 | H10 | 121.6° | 120.0° |
| C12 | C13 | C14 | H11 | 1.3° | 0.0° |
| C13 | C14 | N3 | H11 | 180.0° | 180.0° |
| C13 | C14 | N3 | C15 | 179.4° | 180.0° |
| C13 | C14 | N3 | N4 | 0.0° | 0.0° |
| C14 | C13 | N5 | N4 | 0.2° | 0.5° |
| C14 | C13 | C12 | H9 | 135.7° | 24.7° |
| C14 | C13 | C12 | H10 | 103.2° | 144.7° |
| N3 | C14 | C13 | N5 | 0.1° | 0.3° |
| C14 | N3 | C15 | N4 | 179.4° | 180.0° |
| C14 | N3 | N4 | N5 | 0.1° | 0.3° |
| C14 | N3 | C15 | H12 | 179.4° | 90.0° |
| C14 | N3 | C15 | H13 | 59.4° | 150.0° |
| C14 | N3 | C15 | H14 | 60.6° | 30.0° |
| O | C2 | C3 | N | 164.4° | 179.7° |
| C2 | O | C1 | H1 | 58.8° | 60.0° |
| C2 | O | C1 | H2 | 61.9° | 60.0° |
| O | C2 | C3 | H6 | 75.1° | 60.3° |
| O | C2 | C3 | H7 | 43.9° | 59.7° |
| C2 | C3 | N | H6 | 120.5° | 120.0° |
| C2 | C3 | N | H7 | 120.5° | 120.0° |
| C2 | C3 | H6 | H7 | 118.4° | 120.1° |
| C2 | C3 | N | H8 | 107.7° | 0.0° |
| C13 | N5 | N4 | N3 | 0.2° | 0.5° |
| N5 | C13 | C12 | H9 | 42.6° | 154.9° |
| N5 | C13 | C12 | H10 | 78.4° | 34.9° |
| N5 | C13 | C14 | H11 | 179.9° | 179.7° |
| N | C3 | H6 | H7 | 118.5° | 120.0° |
| C15 | N3 | N4 | N5 | 179.6° | 179.7° |
| C15 | N3 | C14 | H11 | 0.6° | 0.0° |
| N3 | C15 | H12 | H13 | 120.0° | 119.9° |
| N3 | C15 | H12 | H14 | 120.0° | 120.0° |
| N3 | C15 | H13 | H14 | 120.0° | 120.0° |
| N4 | N3 | C14 | H11 | 180.0° | 180.0° |
| N4 | N3 | C15 | H12 | 0.0° | 90.0° |
| N4 | N3 | C15 | H13 | 120.0° | 30.0° |
| N4 | N3 | C15 | H14 | 120.0° | 150.0° |
| H1 | C1 | C | H3 | 60.4° | 60.0° |
| H1 | C1 | C | H4 | 59.6° | 60.0° |
| H1 | C1 | C | H5 | 179.6° | 180.0° |
| H2 | C1 | C | H3 | 60.4° | 180.0° |
| H2 | C1 | C | H4 | 179.6° | 60.1° |
| H2 | C1 | C | H5 | 59.6° | 60.0° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H6 | C3 | N | H8 | 12.8° | 120.0° |
| H7 | C3 | N | H8 | 131.8° | 120.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.1° |
| H17 | C7 | C8 | H18 | 0.1° | 0.0° |
| H21 | C10 | C11 | H22 | 0.0° | 0.2° |
