EFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.43Å | |
| C1 | C4 | sing | 1.54Å | 1.55Å | |
| C1 | C5 | sing | 1.54Å | 1.58Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C6 | sing | 1.40Å | 1.47Å | |
| N3 | C8 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C15 | sing | 1.36Å | 1.40Å | |
| C4 | C7 | sing | 1.54Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | C5 | sing | 1.54Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C12 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 117.8° | 113.6° |
| N1 | C1 | C5 | 112.2° | 113.6° |
| N1 | C1 | H1 | 97.5° | 112.9° |
| C1 | N1 | C2 | 132.5° | 126.4° |
| C1 | N1 | C3 | 119.5° | 126.3° |
| C4 | C1 | C5 | 86.2° | 87.1° |
| C4 | C1 | H1 | 120.0° | 113.6° |
| C1 | C4 | C7 | 87.4° | 87.0° |
| C1 | C4 | H4 | 117.6° | 113.6° |
| C1 | C4 | H4A | 117.6° | 113.6° |
| C5 | C1 | H1 | 125.0° | 113.7° |
| C1 | C5 | C7 | 85.8° | 87.1° |
| C1 | C5 | H5 | 118.3° | 113.6° |
| C1 | C5 | H5A | 118.3° | 113.6° |
| C2 | N1 | C3 | 108.0° | 107.3° |
| N1 | C2 | C6 | 105.9° | 106.7° |
| N1 | C2 | H2 | 127.0° | 126.7° |
| N1 | C3 | N2 | 111.1° | 108.8° |
| N1 | C3 | H3 | 124.4° | 125.6° |
| C7 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C7 | C4 | 116.9° | 113.6° |
| O1 | C7 | C5 | 109.3° | 113.6° |
| O1 | C7 | H7 | 100.0° | 112.8° |
| C6 | C2 | H2 | 127.0° | 126.6° |
| C2 | C6 | N2 | 108.2° | 107.9° |
| C2 | C6 | N3 | 130.3° | 126.1° |
| C6 | N2 | C3 | 106.8° | 109.3° |
| N2 | C6 | N3 | 121.5° | 126.0° |
| N2 | C3 | H3 | 124.5° | 125.6° |
| O2 | C8 | N3 | 125.8° | 120.0° |
| O2 | C8 | C9 | 122.6° | 120.0° |
| C6 | N3 | C8 | 121.0° | 120.0° |
| C6 | N3 | HN3 | 119.5° | 120.0° |
| C8 | N3 | HN3 | 119.5° | 120.1° |
| N3 | C8 | C9 | 111.6° | 120.0° |
| C16 | O3 | C15 | 110.6° | 117.0° |
| O3 | C16 | H16 | 109.5° | 109.5° |
| O3 | C16 | H16A | 109.5° | 109.5° |
| O3 | C16 | H16B | 109.5° | 109.5° |
| O3 | C15 | C13 | 117.0° | 120.1° |
| O3 | C15 | C14 | 124.2° | 120.1° |
| C7 | C4 | H4 | 117.6° | 113.6° |
| C7 | C4 | H4A | 117.6° | 113.6° |
| C4 | C7 | C5 | 86.8° | 87.1° |
| C4 | C7 | H7 | 119.0° | 113.6° |
| H4 | C4 | H4A | 100.2° | 112.9° |
| C7 | C5 | H5 | 118.2° | 113.6° |
| C7 | C5 | H5A | 118.3° | 113.7° |
| C5 | C7 | H7 | 125.7° | 113.7° |
| H5 | C5 | H5A | 99.4° | 112.8° |
| C8 | C9 | C10 | 108.1° | 109.5° |
| C8 | C9 | H9 | 109.9° | 109.4° |
| C8 | C9 | H9A | 109.9° | 109.5° |
| C10 | C9 | H9 | 109.9° | 109.4° |
| C10 | C9 | H9A | 109.9° | 109.5° |
| C9 | C10 | C12 | 120.6° | 119.9° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| H9 | C9 | H9A | 109.0° | 109.5° |
| C12 | C10 | C11 | 119.2° | 120.1° |
| C10 | C12 | C14 | 118.4° | 120.1° |
| C10 | C12 | H12 | 120.8° | 120.0° |
| C10 | C11 | C13 | 122.1° | 120.0° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C13 | C11 | H11 | 119.0° | 120.0° |
| C11 | C13 | C15 | 119.3° | 120.0° |
| C11 | C13 | H13 | 120.4° | 120.0° |
| C14 | C12 | H12 | 120.8° | 119.9° |
| C12 | C14 | C15 | 122.2° | 119.9° |
| C12 | C14 | H14 | 118.9° | 120.1° |
| C15 | C13 | H13 | 120.3° | 120.0° |
| C13 | C15 | C14 | 118.8° | 119.9° |
| C15 | C14 | H14 | 118.9° | 120.0° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | C5 | 113.1° | 114.6° |
| N1 | C1 | C4 | H1 | 118.2° | 130.8° |
| N1 | C1 | C5 | H1 | 117.2° | 131.0° |
| C1 | N1 | C2 | C3 | 178.5° | 179.7° |
| C1 | N1 | C2 | C6 | 179.2° | 179.9° |
| C1 | N1 | C2 | H2 | 0.8° | 0.1° |
| C1 | N1 | C3 | N2 | 179.5° | 179.9° |
| C1 | N1 | C3 | H3 | 0.4° | 0.2° |
| N1 | C1 | C4 | C7 | 140.8° | 140.0° |
| N1 | C1 | C4 | H4 | 99.2° | 105.5° |
| N1 | C1 | C4 | H4A | 20.8° | 25.5° |
| N1 | C1 | C5 | C7 | 145.9° | 140.0° |
| N1 | C1 | C5 | H5 | 25.9° | 25.4° |
| N1 | C1 | C5 | H5A | 94.1° | 105.4° |
| C4 | C1 | C5 | H1 | 124.4° | 114.5° |
| C4 | C1 | N1 | C2 | 34.3° | 120.0° |
| C4 | C1 | N1 | C3 | 147.4° | 60.4° |
| C1 | C4 | C7 | O1 | 138.0° | 140.0° |
| C1 | C4 | C7 | H4 | 120.0° | 114.6° |
| C1 | C4 | C7 | H4A | 120.0° | 114.5° |
| C1 | C4 | H4 | H4A | 128.8° | 131.3° |
| C4 | C1 | C5 | C7 | 27.4° | 25.4° |
| C4 | C1 | C5 | H5 | 92.6° | 89.1° |
| C4 | C1 | C5 | H5A | 147.4° | 140.1° |
| C1 | C4 | C7 | H7 | 101.7° | 89.3° |
| C5 | C1 | N1 | C2 | 63.4° | 142.5° |
| C5 | C1 | N1 | C3 | 115.0° | 37.1° |
| C1 | C5 | C7 | O1 | 144.9° | 140.0° |
| C5 | C1 | C4 | H4 | 147.7° | 140.0° |
| C5 | C1 | C4 | H4A | 92.3° | 89.1° |
| C1 | C5 | C7 | H5 | 120.0° | 114.5° |
| C1 | C5 | C7 | H5A | 120.0° | 114.5° |
| C1 | C5 | H5 | H5A | 129.4° | 131.1° |
| C1 | C5 | C7 | H7 | 96.5° | 89.1° |
| H1 | C1 | N1 | C2 | 163.9° | 11.2° |
| H1 | C1 | N1 | C3 | 17.7° | 168.5° |
| H1 | C1 | C4 | C7 | 101.0° | 89.2° |
| H1 | C1 | C4 | H4 | 19.0° | 25.4° |
| H1 | C1 | C4 | H4A | 139.0° | 156.3° |
| H1 | C1 | C5 | C7 | 97.0° | 89.1° |
| H1 | C1 | C5 | H5 | 143.1° | 156.3° |
| H1 | C1 | C5 | H5A | 23.0° | 25.6° |
| N1 | C2 | C6 | H2 | 180.0° | 180.0° |
| N1 | C2 | C6 | N2 | 0.3° | 0.1° |
| C2 | N1 | C3 | N2 | 0.8° | 0.3° |
| C2 | N1 | C3 | H3 | 179.2° | 179.9° |
| N1 | C2 | C6 | N3 | 179.7° | 179.8° |
| C3 | N1 | C2 | C6 | 0.7° | 0.2° |
| C3 | N1 | C2 | H2 | 179.3° | 179.8° |
| N1 | C3 | N2 | C6 | 0.6° | 0.2° |
| N1 | C3 | N2 | H3 | 180.0° | 179.9° |
| O1 | C7 | C4 | C5 | 110.1° | 114.5° |
| O1 | C7 | C4 | H7 | 120.3° | 130.8° |
| O1 | C7 | C4 | H4 | 102.0° | 105.5° |
| O1 | C7 | C4 | H4A | 18.0° | 25.5° |
| O1 | C7 | C5 | H7 | 118.6° | 130.9° |
| O1 | C7 | C5 | H5 | 24.9° | 25.4° |
| O1 | C7 | C5 | H5A | 95.1° | 105.5° |
| HO1 | O1 | C7 | C4 | 180.0° | 180.0° |
| HO1 | O1 | C7 | C5 | 83.6° | 82.5° |
| HO1 | O1 | C7 | H7 | 50.0° | 48.8° |
| C2 | C6 | N2 | N3 | 179.5° | 179.9° |
| C2 | C6 | N2 | C3 | 0.2° | 0.0° |
| C2 | C6 | N3 | C8 | 13.4° | 0.1° |
| C2 | C6 | N3 | HN3 | 166.6° | 180.0° |
| H2 | C2 | C6 | N2 | 179.6° | 179.9° |
| H2 | C2 | C6 | N3 | 0.2° | 0.2° |
| C6 | N2 | C3 | H3 | 179.4° | 180.0° |
| N2 | C6 | N3 | C8 | 165.9° | 180.0° |
| N2 | C6 | N3 | HN3 | 14.0° | 0.1° |
| C3 | N2 | C6 | N3 | 179.3° | 179.9° |
| O2 | C8 | N3 | C6 | 10.1° | 0.1° |
| O2 | C8 | N3 | C9 | 178.7° | 179.9° |
| O2 | C8 | N3 | HN3 | 169.9° | 180.0° |
| O2 | C8 | C9 | C10 | 87.3° | 0.0° |
| O2 | C8 | C9 | H9 | 152.7° | 120.0° |
| O2 | C8 | C9 | H9A | 32.7° | 120.0° |
| C6 | N3 | C8 | HN3 | 180.0° | 179.9° |
| C6 | N3 | C8 | C9 | 168.6° | 180.0° |
| N3 | C8 | C9 | C10 | 94.0° | 180.0° |
| N3 | C8 | C9 | H9 | 26.0° | 60.1° |
| N3 | C8 | C9 | H9A | 146.0° | 59.9° |
| HN3 | N3 | C8 | C9 | 11.4° | 0.1° |
| C16 | O3 | C15 | C13 | 125.2° | 0.3° |
| C16 | O3 | C15 | C14 | 52.5° | 180.0° |
| O3 | C16 | H16 | H16A | 120.0° | 120.0° |
| O3 | C16 | H16 | H16B | 120.0° | 120.0° |
| O3 | C16 | H16A | H16B | 120.0° | 120.0° |
| O3 | C15 | C13 | C11 | 179.0° | 180.0° |
| O3 | C15 | C14 | C12 | 179.0° | 180.0° |
| O3 | C15 | C13 | C14 | 177.8° | 179.7° |
| O3 | C15 | C13 | H13 | 1.0° | 0.1° |
| O3 | C15 | C14 | H14 | 1.0° | 0.0° |
| C15 | O3 | C16 | H16 | 180.0° | 60.0° |
| C15 | O3 | C16 | H16A | 60.0° | 60.0° |
| C15 | O3 | C16 | H16B | 60.0° | 180.0° |
| C7 | C4 | H4 | H4A | 128.8° | 131.3° |
| C4 | C7 | C5 | H7 | 123.9° | 114.6° |
| C4 | C7 | C5 | H5 | 92.5° | 89.1° |
| C4 | C7 | C5 | H5A | 147.5° | 140.0° |
| H4 | C4 | C7 | C5 | 147.9° | 140.0° |
| H4 | C4 | C7 | H7 | 18.3° | 25.3° |
| H4A | C4 | C7 | C5 | 92.1° | 89.1° |
| H4A | C4 | C7 | H7 | 138.3° | 156.2° |
| C7 | C5 | H5 | H5A | 129.4° | 131.3° |
| H5 | C5 | C7 | H7 | 143.5° | 156.3° |
| H5A | C5 | C7 | H7 | 23.5° | 25.4° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.1° |
| C8 | C9 | H9 | H9A | 120.6° | 120.0° |
| C8 | C9 | C10 | C12 | 90.4° | 90.3° |
| C8 | C9 | C10 | C11 | 89.9° | 89.9° |
| C10 | C9 | H9 | H9A | 120.6° | 120.0° |
| C9 | C10 | C12 | C11 | 179.7° | 179.8° |
| C9 | C10 | C11 | C13 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 1.3° | 0.0° |
| C9 | C10 | C12 | C14 | 178.6° | 180.0° |
| C9 | C10 | C12 | H12 | 1.4° | 0.1° |
| H9 | C9 | C10 | C12 | 29.6° | 149.8° |
| H9 | C9 | C10 | C11 | 150.1° | 30.0° |
| H9A | C9 | C10 | C12 | 149.6° | 29.8° |
| H9A | C9 | C10 | C11 | 30.1° | 150.0° |
| C12 | C10 | C11 | C13 | 1.0° | 0.2° |
| C12 | C10 | C11 | H11 | 179.0° | 179.7° |
| C10 | C12 | C14 | H12 | 180.0° | 179.9° |
| C10 | C12 | C14 | C15 | 2.3° | 0.1° |
| C10 | C12 | C14 | H14 | 177.7° | 179.9° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C11 | C10 | C12 | C14 | 1.1° | 0.2° |
| C11 | C10 | C12 | H12 | 178.9° | 179.7° |
| C10 | C11 | C13 | C15 | 2.1° | 0.0° |
| C10 | C11 | C13 | H13 | 178.0° | 180.0° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 3.1° | 0.3° |
| H11 | C11 | C13 | C15 | 177.9° | 180.0° |
| H11 | C11 | C13 | H13 | 2.1° | 0.0° |
| C12 | C14 | C15 | C13 | 3.3° | 0.3° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| H12 | C12 | C14 | C15 | 177.7° | 180.0° |
| H12 | C12 | C14 | H14 | 2.3° | 0.0° |
| C13 | C15 | C14 | H14 | 176.7° | 179.7° |
| H13 | C13 | C15 | C14 | 176.9° | 179.7° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
