JE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C7 | sing | 1.53Å | 1.56Å | |
| C9 | N3 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| N3 | C5 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.37Å | 1.40Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.53Å | 1.58Å | |
| C7 | C11 | sing | 1.53Å | 1.55Å | |
| N1 | C4 | sing | 1.36Å | 1.33Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | doub | 1.32Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N4 | sing | 1.47Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.34Å | |
| C1 | C2 | sing | 1.41Å | 1.42Å | |
| N2 | C3 | sing | 1.33Å | 1.35Å | |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| N5 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.78Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | F3 | sing | 1.40Å | 1.35Å | |
| C17 | F1 | sing | 1.40Å | 1.32Å | |
| C17 | F2 | sing | 1.40Å | 1.34Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 1.01Å | 1.00Å | |
| N4 | H20 | sing | 1.01Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C7 | C8 | 109.3° | 109.5° |
| C10 | C7 | C6 | 108.9° | 109.4° |
| C10 | C7 | C11 | 106.1° | 109.5° |
| C7 | C10 | H8 | 109.5° | 109.5° |
| C7 | C10 | H9 | 109.5° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| N3 | C9 | C8 | 107.7° | 108.8° |
| C9 | N3 | C5 | 115.0° | 118.8° |
| C9 | N3 | C4 | 121.9° | 120.6° |
| N3 | C9 | H17 | 109.9° | 109.7° |
| N3 | C9 | H18 | 109.9° | 109.5° |
| C9 | C8 | C7 | 113.7° | 109.3° |
| C9 | C8 | H15 | 108.4° | 109.5° |
| C9 | C8 | H16 | 108.4° | 109.5° |
| C8 | C9 | H17 | 109.9° | 109.6° |
| C8 | C9 | H18 | 109.9° | 109.6° |
| C5 | N3 | C4 | 121.7° | 120.6° |
| N3 | C5 | C6 | 108.6° | 108.7° |
| N3 | C5 | H11 | 109.7° | 109.6° |
| N3 | C5 | H12 | 109.7° | 109.7° |
| N3 | C4 | N1 | 118.0° | 119.3° |
| N3 | C4 | N2 | 116.6° | 119.3° |
| C8 | C7 | C6 | 110.5° | 109.5° |
| C8 | C7 | C11 | 112.9° | 109.4° |
| C7 | C8 | H15 | 108.4° | 109.5° |
| C7 | C8 | H16 | 108.4° | 109.5° |
| C5 | C6 | C7 | 115.0° | 109.3° |
| C6 | C5 | H11 | 109.7° | 109.6° |
| C6 | C5 | H12 | 109.7° | 109.6° |
| C5 | C6 | H13 | 108.1° | 109.5° |
| C5 | C6 | H14 | 108.1° | 109.5° |
| C6 | C7 | C11 | 109.0° | 109.5° |
| C7 | C6 | H13 | 108.1° | 109.5° |
| C7 | C6 | H14 | 108.1° | 109.5° |
| C7 | C11 | N4 | 114.7° | 109.5° |
| C7 | C11 | H3 | 108.2° | 109.5° |
| C7 | C11 | H4 | 108.2° | 109.4° |
| C4 | N1 | C1 | 116.7° | 119.9° |
| N1 | C4 | N2 | 125.0° | 121.4° |
| C4 | N1 | H1 | 121.7° | 120.1° |
| N1 | C1 | O1 | 117.6° | 120.6° |
| N1 | C1 | C2 | 123.2° | 118.7° |
| C1 | N1 | H1 | 121.7° | 120.0° |
| C4 | N2 | C3 | 118.9° | 121.4° |
| C13 | C14 | C15 | 118.2° | 119.2° |
| C14 | C13 | C12 | 120.6° | 118.4° |
| C14 | C13 | H5 | 119.7° | 120.8° |
| C13 | C14 | H6 | 120.9° | 120.4° |
| C14 | C15 | N5 | 122.5° | 121.0° |
| C15 | C14 | H6 | 120.9° | 120.4° |
| C14 | C15 | H7 | 118.8° | 119.5° |
| N4 | C11 | H3 | 108.1° | 109.5° |
| N4 | C11 | H4 | 108.2° | 109.5° |
| C11 | N4 | H19 | 109.5° | 111.0° |
| C11 | N4 | H20 | 109.5° | 111.0° |
| O1 | C1 | C2 | 119.0° | 120.7° |
| C1 | C2 | C3 | 115.3° | 118.6° |
| C1 | C2 | S1 | 121.7° | 120.7° |
| N2 | C3 | C2 | 120.8° | 119.9° |
| N2 | C3 | H2 | 119.6° | 120.1° |
| C13 | C12 | C16 | 117.1° | 119.0° |
| C13 | C12 | S1 | 119.3° | 120.5° |
| C12 | C13 | H5 | 119.7° | 120.8° |
| C15 | N5 | C16 | 120.2° | 121.8° |
| N5 | C15 | H7 | 118.7° | 119.5° |
| C3 | C2 | S1 | 122.9° | 120.7° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C2 | S1 | C12 | 107.5° | 103.0° |
| N5 | C16 | C12 | 121.4° | 120.6° |
| N5 | C16 | C17 | 115.0° | 119.7° |
| C16 | C12 | S1 | 123.6° | 120.5° |
| C12 | C16 | C17 | 123.5° | 119.7° |
| C16 | C17 | F3 | 114.0° | 109.5° |
| C16 | C17 | F1 | 108.2° | 109.5° |
| C16 | C17 | F2 | 110.6° | 109.5° |
| F3 | C17 | F1 | 106.8° | 109.5° |
| F3 | C17 | F2 | 109.8° | 109.5° |
| F1 | C17 | F2 | 107.0° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.6° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.6° |
| H17 | C9 | H18 | 109.5° | 109.6° |
| H19 | N4 | H20 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C7 | C8 | C9 | 73.5° | 58.7° |
| C10 | C7 | C8 | C6 | 119.8° | 120.0° |
| C10 | C7 | C8 | C11 | 117.9° | 120.0° |
| C10 | C7 | C6 | C5 | 76.4° | 58.6° |
| C10 | C7 | C6 | C11 | 115.3° | 120.0° |
| C10 | C7 | C11 | N4 | 168.2° | 60.0° |
| C10 | C7 | C11 | H3 | 71.1° | 180.0° |
| C10 | C7 | C11 | H4 | 47.4° | 60.0° |
| C7 | C10 | H8 | H9 | 120.0° | 120.0° |
| C7 | C10 | H8 | H10 | 120.0° | 120.1° |
| C7 | C10 | H9 | H10 | 120.0° | 120.1° |
| C10 | C7 | C6 | H13 | 162.8° | 178.6° |
| C10 | C7 | C6 | H14 | 44.5° | 61.3° |
| C10 | C7 | C8 | H15 | 47.1° | 178.6° |
| C10 | C7 | C8 | H16 | 165.9° | 61.3° |
| N3 | C9 | C8 | H17 | 119.7° | 119.9° |
| N3 | C9 | C8 | H18 | 119.7° | 119.7° |
| C9 | N3 | C5 | C4 | 166.5° | 180.0° |
| N3 | C9 | C8 | C7 | 54.9° | 54.6° |
| C9 | N3 | C5 | C6 | 61.2° | 53.6° |
| C9 | N3 | C4 | N1 | 12.7° | 5.2° |
| C9 | N3 | C4 | N2 | 160.0° | 175.8° |
| C9 | N3 | C5 | H11 | 178.9° | 66.2° |
| C9 | N3 | C5 | H12 | 58.6° | 173.4° |
| N3 | C9 | C8 | H15 | 175.5° | 65.3° |
| N3 | C9 | C8 | H16 | 65.7° | 174.5° |
| N3 | C9 | H17 | H18 | 120.8° | 120.3° |
| C8 | C9 | N3 | C5 | 64.0° | 53.6° |
| C8 | C9 | N3 | C4 | 102.5° | 126.4° |
| C9 | C8 | C7 | H15 | 120.6° | 119.9° |
| C9 | C8 | C7 | H16 | 120.6° | 120.0° |
| C9 | C8 | C7 | C6 | 46.3° | 61.3° |
| C9 | C8 | C7 | C11 | 168.7° | 178.7° |
| C9 | C8 | H15 | H16 | 118.1° | 120.1° |
| C8 | C9 | H17 | H18 | 120.8° | 120.3° |
| N3 | C5 | C6 | H11 | 119.9° | 119.8° |
| N3 | C5 | C6 | H12 | 119.8° | 119.9° |
| N3 | C5 | C6 | C7 | 49.7° | 54.7° |
| C5 | N3 | C4 | N1 | 178.3° | 174.8° |
| C5 | N3 | C4 | N2 | 5.6° | 4.2° |
| N3 | C5 | H11 | H12 | 120.4° | 120.5° |
| N3 | C5 | C6 | H13 | 71.1° | 65.3° |
| N3 | C5 | C6 | H14 | 170.5° | 174.6° |
| C5 | N3 | C9 | H17 | 55.7° | 173.5° |
| C5 | N3 | C9 | H18 | 176.2° | 66.2° |
| C4 | N3 | C5 | C6 | 105.3° | 126.4° |
| N3 | C4 | N1 | N2 | 172.0° | 179.0° |
| N3 | C4 | N1 | C1 | 171.9° | 179.7° |
| N3 | C4 | N2 | C3 | 174.8° | 179.9° |
| C4 | N3 | C5 | H11 | 14.6° | 113.8° |
| C4 | N3 | C5 | H12 | 134.8° | 6.6° |
| C4 | N3 | C9 | H17 | 137.8° | 6.5° |
| C4 | N3 | C9 | H18 | 17.3° | 113.9° |
| N3 | C4 | N1 | H1 | 8.1° | 1.0° |
| C8 | C7 | C6 | C5 | 43.7° | 61.4° |
| C8 | C7 | C6 | C11 | 124.7° | 120.0° |
| C8 | C7 | C11 | N4 | 48.4° | 60.0° |
| C8 | C7 | C11 | H3 | 169.2° | 60.0° |
| C8 | C7 | C11 | H4 | 72.4° | 180.0° |
| C8 | C7 | C10 | H8 | 180.0° | 60.0° |
| C8 | C7 | C10 | H9 | 60.0° | 59.9° |
| C8 | C7 | C10 | H10 | 60.0° | 179.9° |
| C8 | C7 | C6 | H13 | 77.1° | 58.6° |
| C8 | C7 | C6 | H14 | 164.5° | 178.7° |
| C7 | C8 | H15 | H16 | 118.1° | 120.0° |
| C7 | C8 | C9 | H17 | 64.8° | 174.5° |
| C7 | C8 | C9 | H18 | 174.7° | 65.1° |
| C5 | C6 | C7 | H13 | 120.8° | 120.0° |
| C5 | C6 | C7 | H14 | 120.8° | 120.0° |
| C5 | C6 | C7 | C11 | 168.4° | 178.6° |
| C6 | C5 | H11 | H12 | 120.4° | 120.3° |
| C5 | C6 | H13 | H14 | 117.5° | 120.0° |
| C6 | C7 | C11 | N4 | 74.8° | 179.9° |
| C6 | C7 | C11 | H3 | 46.0° | 60.0° |
| C6 | C7 | C11 | H4 | 164.5° | 60.0° |
| C6 | C7 | C10 | H8 | 59.2° | 60.0° |
| C6 | C7 | C10 | H9 | 60.8° | 180.0° |
| C6 | C7 | C10 | H10 | 179.2° | 60.0° |
| C7 | C6 | C5 | H11 | 169.5° | 65.2° |
| C7 | C6 | C5 | H12 | 70.2° | 174.6° |
| C7 | C6 | H13 | H14 | 117.5° | 120.1° |
| C6 | C7 | C8 | H15 | 166.9° | 58.6° |
| C6 | C7 | C8 | H16 | 74.3° | 178.7° |
| C7 | C11 | N4 | H3 | 120.8° | 120.1° |
| C7 | C11 | N4 | H4 | 120.8° | 119.9° |
| C7 | C11 | H3 | H4 | 117.6° | 119.9° |
| C11 | C7 | C10 | H8 | 57.9° | 180.0° |
| C11 | C7 | C10 | H9 | 177.9° | 60.0° |
| C11 | C7 | C10 | H10 | 62.1° | 60.0° |
| C11 | C7 | C6 | H13 | 47.5° | 61.4° |
| C11 | C7 | C6 | H14 | 70.8° | 58.7° |
| C11 | C7 | C8 | H15 | 70.7° | 61.4° |
| C11 | C7 | C8 | H16 | 48.0° | 58.7° |
| C7 | C11 | N4 | H19 | 180.0° | 56.1° |
| C7 | C11 | N4 | H20 | 60.0° | 180.0° |
| C4 | N1 | C1 | H1 | 180.0° | 179.3° |
| C4 | N1 | C1 | O1 | 176.4° | 179.7° |
| C4 | N1 | C1 | C2 | 2.1° | 0.0° |
| N1 | C4 | N2 | C3 | 2.7° | 0.9° |
| C1 | N1 | C4 | N2 | 0.1° | 0.6° |
| N1 | C1 | O1 | C2 | 174.5° | 179.7° |
| N1 | C1 | C2 | C3 | 1.3° | 0.3° |
| N1 | C1 | C2 | S1 | 177.1° | 179.7° |
| C4 | N2 | C3 | C2 | 3.4° | 0.6° |
| C4 | N2 | C3 | H2 | 176.6° | 179.4° |
| N2 | C4 | N1 | H1 | 179.9° | 180.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | N5 | 1.4° | 0.1° |
| C14 | C13 | C12 | C16 | 2.6° | 0.0° |
| C14 | C13 | C12 | S1 | 176.7° | 179.8° |
| C13 | C14 | C15 | H7 | 178.6° | 179.9° |
| C15 | C14 | C13 | C12 | 2.4° | 0.1° |
| C14 | C15 | N5 | H7 | 180.0° | 179.8° |
| C14 | C15 | N5 | C16 | 0.7° | 0.1° |
| C15 | C14 | C13 | H5 | 177.6° | 180.0° |
| N4 | C11 | H3 | H4 | 117.6° | 120.0° |
| C11 | N4 | H19 | H20 | 120.0° | 123.9° |
| O1 | C1 | C2 | C3 | 175.5° | 180.0° |
| O1 | C1 | C2 | S1 | 8.7° | 0.0° |
| O1 | C1 | N1 | H1 | 3.6° | 0.3° |
| C1 | C2 | C3 | N2 | 1.5° | 0.0° |
| C1 | C2 | C3 | S1 | 175.7° | 180.0° |
| C1 | C2 | S1 | C12 | 60.7° | 65.6° |
| C1 | C2 | C3 | H2 | 178.5° | 180.0° |
| C2 | C1 | N1 | H1 | 177.9° | 179.4° |
| N2 | C3 | C2 | H2 | 180.0° | 179.9° |
| N2 | C3 | C2 | S1 | 174.2° | 180.0° |
| C13 | C12 | S1 | C2 | 18.4° | 6.4° |
| C13 | C12 | C16 | N5 | 2.0° | 0.0° |
| C13 | C12 | C16 | S1 | 179.3° | 179.7° |
| C13 | C12 | C16 | C17 | 176.3° | 179.7° |
| C12 | C13 | C14 | H6 | 177.6° | 180.0° |
| C15 | N5 | C16 | C12 | 1.0° | 0.1° |
| C15 | N5 | C16 | C17 | 177.4° | 179.7° |
| N5 | C15 | C14 | H6 | 178.6° | 180.0° |
| C3 | C2 | S1 | C12 | 123.9° | 114.4° |
| C2 | S1 | C12 | C16 | 160.9° | 173.3° |
| S1 | C2 | C3 | H2 | 5.8° | 0.1° |
| N5 | C16 | C12 | C17 | 178.3° | 179.8° |
| N5 | C16 | C12 | S1 | 177.3° | 179.7° |
| N5 | C16 | C17 | F3 | 96.9° | 90.2° |
| N5 | C16 | C17 | F1 | 21.8° | 29.8° |
| N5 | C16 | C17 | F2 | 138.7° | 149.8° |
| C16 | N5 | C15 | H7 | 179.3° | 179.9° |
| C12 | C16 | C17 | F3 | 84.7° | 90.0° |
| C12 | C16 | C17 | F1 | 156.6° | 150.0° |
| C12 | C16 | C17 | F2 | 39.7° | 30.0° |
| C16 | C12 | C13 | H5 | 177.4° | 180.0° |
| S1 | C12 | C16 | C17 | 4.4° | 0.0° |
| S1 | C12 | C13 | H5 | 3.3° | 0.3° |
| C16 | C17 | F3 | F1 | 119.4° | 120.0° |
| C16 | C17 | F3 | F2 | 124.8° | 120.0° |
| C16 | C17 | F1 | F2 | 119.2° | 120.0° |
| F3 | C17 | F1 | F2 | 117.6° | 120.0° |
| H3 | C11 | N4 | H19 | 59.2° | 63.9° |
| H3 | C11 | N4 | H20 | 179.2° | 59.9° |
| H4 | C11 | N4 | H19 | 59.2° | 176.0° |
| H4 | C11 | N4 | H20 | 60.8° | 60.1° |
| H5 | C13 | C14 | H6 | 2.4° | 0.1° |
| H6 | C14 | C15 | H7 | 1.4° | 0.1° |
| H8 | C10 | H9 | H10 | 120.0° | 119.9° |
| H11 | C5 | C6 | H13 | 48.7° | 174.8° |
| H11 | C5 | C6 | H14 | 69.6° | 54.8° |
| H12 | C5 | C6 | H13 | 169.0° | 54.6° |
| H12 | C5 | C6 | H14 | 50.6° | 65.4° |
| H15 | C8 | C9 | H17 | 55.8° | 54.6° |
| H15 | C8 | C9 | H18 | 64.7° | 174.9° |
| H16 | C8 | C9 | H17 | 174.6° | 65.5° |
| H16 | C8 | C9 | H18 | 54.0° | 54.8° |
