JE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C5 | N2 | sing | 1.47Å | 1.48Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C8 | N4 | sing | 1.47Å | 1.45Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| N3 | C3 | sing | 1.37Å | 1.41Å | |
| N2 | C3 | sing | 1.36Å | 1.46Å | |
| N2 | C4 | sing | 1.35Å | 1.36Å | |
| C3 | N1 | doub | 1.31Å | 1.32Å | |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C1 | sing | 1.41Å | 1.49Å | |
| N1 | C2 | sing | 1.34Å | 1.39Å | |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C12 | sing | 1.46Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N5 | sing | 1.36Å | 1.30Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.47Å | |
| C12 | N6 | doub | 1.31Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | CL2 | sing | 1.74Å | 1.72Å | |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| N4 | H19 | sing | 1.01Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | C9 | 109.4° | 109.5° |
| C11 | C8 | C7 | 111.7° | 109.4° |
| C11 | C8 | N4 | 106.1° | 109.4° |
| C8 | C11 | H1 | 109.5° | 109.5° |
| C8 | C11 | H2 | 109.5° | 109.5° |
| C8 | C11 | H3 | 109.5° | 109.5° |
| C10 | C9 | C8 | 117.7° | 109.3° |
| C9 | C10 | N3 | 118.3° | 108.8° |
| C9 | C10 | H7 | 107.2° | 109.6° |
| C9 | C10 | H8 | 107.3° | 109.7° |
| C10 | C9 | H16 | 107.4° | 109.5° |
| C10 | C9 | H17 | 107.4° | 109.5° |
| C9 | C8 | C7 | 115.1° | 109.5° |
| C9 | C8 | N4 | 106.5° | 109.5° |
| C8 | C9 | H16 | 107.4° | 109.5° |
| C8 | C9 | H17 | 107.4° | 109.5° |
| C5 | N2 | C3 | 123.8° | 119.9° |
| C5 | N2 | C4 | 115.3° | 119.9° |
| N2 | C5 | H9 | 109.5° | 109.5° |
| N2 | C5 | H10 | 109.5° | 109.4° |
| N2 | C5 | H11 | 109.5° | 109.5° |
| C10 | N3 | C6 | 116.9° | 118.8° |
| C10 | N3 | C3 | 122.7° | 120.6° |
| N3 | C10 | H7 | 107.2° | 109.6° |
| N3 | C10 | H8 | 107.2° | 109.6° |
| C7 | C8 | N4 | 107.6° | 109.4° |
| C8 | C7 | C6 | 114.6° | 109.3° |
| C8 | C7 | H14 | 108.2° | 109.4° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C8 | N4 | H18 | 109.5° | 111.0° |
| C8 | N4 | H19 | 109.5° | 111.0° |
| N3 | C6 | C7 | 113.4° | 108.8° |
| C6 | N3 | C3 | 120.4° | 120.6° |
| N3 | C6 | H12 | 108.5° | 109.6° |
| N3 | C6 | H13 | 108.5° | 109.6° |
| C7 | C6 | H12 | 108.5° | 109.6° |
| C7 | C6 | H13 | 108.5° | 109.5° |
| C6 | C7 | H14 | 108.2° | 109.5° |
| C6 | C7 | H15 | 108.1° | 109.6° |
| N3 | C3 | N2 | 119.6° | 118.9° |
| N3 | C3 | N1 | 117.2° | 119.0° |
| C3 | N2 | C4 | 120.9° | 120.2° |
| N2 | C3 | N1 | 123.1° | 122.1° |
| N2 | C4 | O1 | 125.4° | 120.9° |
| N2 | C4 | C1 | 115.2° | 118.2° |
| C3 | N1 | C2 | 118.6° | 121.2° |
| O1 | C4 | C1 | 119.5° | 120.9° |
| C4 | C1 | C2 | 120.7° | 119.0° |
| C4 | C1 | C12 | 131.5° | 134.5° |
| N1 | C2 | C1 | 121.2° | 119.2° |
| N1 | C2 | N5 | 126.6° | 133.8° |
| C17 | C18 | C13 | 121.2° | 119.9° |
| C18 | C17 | C16 | 120.3° | 120.2° |
| C18 | C17 | H5 | 119.8° | 119.9° |
| C17 | C18 | H6 | 119.4° | 120.0° |
| C18 | C13 | C12 | 120.1° | 120.1° |
| C18 | C13 | C14 | 117.6° | 119.8° |
| C13 | C18 | H6 | 119.4° | 120.1° |
| C2 | C1 | C12 | 107.7° | 106.6° |
| C1 | C2 | N5 | 112.2° | 106.9° |
| C1 | C12 | C13 | 132.1° | 126.4° |
| C1 | C12 | N6 | 102.4° | 107.3° |
| C17 | C16 | C15 | 118.2° | 120.3° |
| C17 | C16 | H4 | 120.9° | 119.9° |
| C16 | C17 | H5 | 119.9° | 119.9° |
| C2 | N5 | N6 | 102.8° | 109.5° |
| C2 | N5 | H21 | 128.6° | 125.2° |
| C13 | C12 | N6 | 125.5° | 126.3° |
| C12 | C13 | C14 | 122.3° | 120.1° |
| C12 | N6 | N5 | 114.7° | 109.8° |
| C13 | C14 | C15 | 121.4° | 119.8° |
| C13 | C14 | CL2 | 118.3° | 120.1° |
| N6 | N5 | H21 | 128.6° | 125.3° |
| C16 | C15 | C14 | 121.2° | 120.1° |
| C16 | C15 | CL1 | 120.3° | 120.0° |
| C15 | C16 | H4 | 120.9° | 119.9° |
| C15 | C14 | CL2 | 120.3° | 120.1° |
| C14 | C15 | CL1 | 118.4° | 119.9° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.6° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.7° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.6° |
| H18 | N4 | H19 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | C9 | C10 | 102.8° | 58.7° |
| C11 | C8 | C9 | C7 | 126.7° | 120.0° |
| C11 | C8 | C9 | N4 | 114.2° | 120.0° |
| C11 | C8 | C7 | N4 | 116.0° | 119.9° |
| C11 | C8 | C7 | C6 | 88.8° | 58.7° |
| C8 | C11 | H1 | H2 | 120.0° | 120.0° |
| C8 | C11 | H1 | H3 | 120.0° | 120.0° |
| C8 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C8 | C7 | H14 | 32.0° | 178.6° |
| C11 | C8 | C7 | H15 | 150.5° | 61.3° |
| C11 | C8 | C9 | H16 | 18.4° | 61.3° |
| C11 | C8 | C9 | H17 | 136.0° | 178.6° |
| C11 | C8 | N4 | H18 | 180.0° | 60.0° |
| C11 | C8 | N4 | H19 | 60.0° | 176.1° |
| C10 | C9 | C8 | H16 | 121.2° | 119.9° |
| C10 | C9 | C8 | H17 | 121.2° | 119.9° |
| C9 | C10 | N3 | H7 | 121.2° | 119.8° |
| C9 | C10 | N3 | H8 | 121.3° | 119.9° |
| C10 | C9 | C8 | C7 | 23.9° | 61.3° |
| C10 | C9 | C8 | N4 | 143.0° | 178.7° |
| C9 | C10 | N3 | C6 | 36.1° | 53.6° |
| C9 | C10 | N3 | C3 | 144.4° | 126.4° |
| C9 | C10 | H7 | H8 | 116.1° | 120.4° |
| C10 | C9 | H16 | H17 | 116.3° | 120.1° |
| C8 | C9 | C10 | N3 | 23.2° | 54.6° |
| C9 | C8 | C7 | N4 | 118.5° | 120.0° |
| C9 | C8 | C7 | C6 | 36.8° | 61.3° |
| C9 | C8 | C11 | H1 | 180.0° | 60.1° |
| C9 | C8 | C11 | H2 | 60.0° | 59.9° |
| C9 | C8 | C11 | H3 | 60.0° | 179.9° |
| C8 | C9 | C10 | H7 | 144.5° | 174.5° |
| C8 | C9 | C10 | H8 | 98.0° | 65.2° |
| C9 | C8 | C7 | H14 | 157.5° | 58.6° |
| C9 | C8 | C7 | H15 | 83.9° | 178.6° |
| C8 | C9 | H16 | H17 | 116.3° | 120.1° |
| C9 | C8 | N4 | H18 | 63.5° | 60.0° |
| C9 | C8 | N4 | H19 | 176.5° | 63.9° |
| C5 | N2 | C3 | N3 | 1.6° | 0.5° |
| C5 | N2 | C3 | C4 | 177.6° | 179.3° |
| C5 | N2 | C3 | N1 | 175.9° | 180.0° |
| C5 | N2 | C4 | O1 | 2.6° | 0.3° |
| C5 | N2 | C4 | C1 | 176.2° | 179.7° |
| N2 | C5 | H9 | H10 | 120.0° | 120.0° |
| N2 | C5 | H9 | H11 | 120.0° | 120.1° |
| N2 | C5 | H10 | H11 | 120.0° | 120.0° |
| C10 | N3 | C6 | C3 | 179.5° | 180.0° |
| C10 | N3 | C6 | C7 | 48.9° | 53.6° |
| C10 | N3 | C3 | N2 | 30.8° | 139.9° |
| C10 | N3 | C3 | N1 | 151.6° | 39.7° |
| N3 | C10 | H7 | H8 | 116.0° | 120.3° |
| C10 | N3 | C6 | H12 | 169.5° | 66.2° |
| C10 | N3 | C6 | H13 | 71.7° | 173.4° |
| N3 | C10 | C9 | H16 | 144.4° | 174.5° |
| N3 | C10 | C9 | H17 | 97.9° | 65.3° |
| C8 | C7 | C6 | N3 | 49.2° | 54.6° |
| C8 | C7 | C6 | H14 | 120.7° | 119.9° |
| C8 | C7 | C6 | H15 | 120.8° | 120.0° |
| C7 | C8 | C11 | H1 | 51.4° | 60.0° |
| C7 | C8 | C11 | H2 | 68.6° | 180.0° |
| C7 | C8 | C11 | H3 | 171.4° | 60.0° |
| C8 | C7 | C6 | H12 | 169.8° | 65.2° |
| C8 | C7 | C6 | H13 | 71.3° | 174.4° |
| C8 | C7 | H14 | H15 | 117.7° | 120.1° |
| C7 | C8 | C9 | H16 | 145.0° | 178.7° |
| C7 | C8 | C9 | H17 | 97.3° | 58.6° |
| C7 | C8 | N4 | H18 | 60.4° | 180.0° |
| C7 | C8 | N4 | H19 | 59.6° | 56.2° |
| N4 | C8 | C7 | C6 | 155.3° | 178.6° |
| N4 | C8 | C11 | H1 | 65.5° | 179.9° |
| N4 | C8 | C11 | H2 | 174.5° | 60.1° |
| N4 | C8 | C11 | H3 | 54.5° | 59.9° |
| N4 | C8 | C7 | H14 | 84.0° | 61.5° |
| N4 | C8 | C7 | H15 | 34.5° | 58.6° |
| N4 | C8 | C9 | H16 | 95.8° | 58.7° |
| N4 | C8 | C9 | H17 | 21.8° | 61.4° |
| C8 | N4 | H18 | H19 | 120.0° | 123.9° |
| N3 | C6 | C7 | H12 | 120.6° | 119.8° |
| N3 | C6 | C7 | H13 | 120.6° | 119.8° |
| C6 | N3 | C3 | N2 | 148.7° | 40.2° |
| C6 | N3 | C3 | N1 | 28.9° | 140.3° |
| C6 | N3 | C10 | H7 | 157.3° | 173.4° |
| C6 | N3 | C10 | H8 | 85.2° | 66.3° |
| N3 | C6 | H12 | H13 | 118.2° | 120.4° |
| N3 | C6 | C7 | H14 | 170.0° | 65.3° |
| N3 | C6 | C7 | H15 | 71.5° | 174.6° |
| C7 | C6 | N3 | C3 | 131.6° | 126.4° |
| C7 | C6 | H12 | H13 | 118.2° | 120.3° |
| C6 | C7 | H14 | H15 | 117.6° | 120.2° |
| N3 | C3 | N2 | N1 | 177.5° | 179.5° |
| N3 | C3 | N2 | C4 | 176.1° | 179.8° |
| N3 | C3 | N1 | C2 | 179.2° | 180.0° |
| C3 | N3 | C10 | H7 | 23.2° | 6.6° |
| C3 | N3 | C10 | H8 | 94.3° | 113.7° |
| C3 | N3 | C6 | H12 | 11.0° | 113.8° |
| C3 | N3 | C6 | H13 | 107.8° | 6.6° |
| C3 | N2 | C4 | O1 | 175.2° | 179.5° |
| C3 | N2 | C4 | C1 | 6.0° | 0.4° |
| N2 | C3 | N1 | C2 | 3.3° | 0.5° |
| C3 | N2 | C5 | H9 | 180.0° | 88.9° |
| C3 | N2 | C5 | H10 | 60.0° | 151.1° |
| C3 | N2 | C5 | H11 | 60.0° | 31.2° |
| C4 | N2 | C3 | N1 | 6.5° | 0.7° |
| N2 | C4 | O1 | C1 | 178.8° | 180.0° |
| N2 | C4 | C1 | C2 | 3.3° | 0.1° |
| N2 | C4 | C1 | C12 | 174.6° | 179.7° |
| C4 | N2 | C5 | H9 | 2.2° | 90.4° |
| C4 | N2 | C5 | H10 | 117.8° | 29.6° |
| C4 | N2 | C5 | H11 | 122.3° | 149.6° |
| C3 | N1 | C2 | C1 | 0.4° | 0.0° |
| C3 | N1 | C2 | N5 | 178.9° | 180.0° |
| O1 | C4 | C1 | C2 | 177.8° | 180.0° |
| O1 | C4 | C1 | C12 | 4.3° | 0.3° |
| C4 | C1 | C2 | N1 | 0.4° | 0.3° |
| C4 | C1 | C2 | C12 | 178.4° | 179.8° |
| C4 | C1 | C2 | N5 | 179.0° | 179.7° |
| C4 | C1 | C12 | C13 | 1.8° | 0.3° |
| C4 | C1 | C12 | N6 | 178.3° | 179.7° |
| N1 | C2 | C1 | N5 | 179.4° | 180.0° |
| N1 | C2 | C1 | C12 | 177.9° | 180.0° |
| N1 | C2 | N5 | N6 | 179.7° | 180.0° |
| N1 | C2 | N5 | H21 | 0.3° | 0.0° |
| C17 | C18 | C13 | H6 | 180.0° | 179.5° |
| C18 | C17 | C16 | H5 | 180.0° | 179.8° |
| C17 | C18 | C13 | C12 | 178.9° | 179.7° |
| C17 | C18 | C13 | C14 | 1.8° | 0.5° |
| C18 | C17 | C16 | C15 | 1.3° | 0.3° |
| C18 | C17 | C16 | H4 | 178.6° | 179.8° |
| C18 | C13 | C12 | C1 | 56.2° | 49.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.5° |
| C18 | C13 | C12 | C14 | 179.3° | 179.8° |
| C18 | C13 | C12 | N6 | 123.7° | 131.0° |
| C18 | C13 | C14 | C15 | 1.1° | 0.3° |
| C18 | C13 | C14 | CL2 | 179.0° | 179.8° |
| C13 | C18 | C17 | H5 | 179.4° | 179.6° |
| C2 | C1 | C12 | C13 | 176.3° | 180.0° |
| C2 | C1 | C12 | N6 | 3.6° | 0.0° |
| C1 | C2 | N5 | N6 | 0.3° | 0.0° |
| C1 | C2 | N5 | H21 | 179.7° | 180.0° |
| C12 | C1 | C2 | N5 | 2.7° | 0.0° |
| C1 | C12 | C13 | N6 | 179.9° | 180.0° |
| C1 | C12 | C13 | C14 | 124.5° | 131.2° |
| C1 | C12 | N6 | N5 | 3.7° | 0.0° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 2.0° | 0.0° |
| C17 | C16 | C15 | CL1 | 178.1° | 180.0° |
| C16 | C17 | C18 | H6 | 179.4° | 180.0° |
| C2 | N5 | N6 | C12 | 2.2° | 0.0° |
| C2 | N5 | N6 | H21 | 180.0° | 180.0° |
| C13 | C12 | N6 | N5 | 176.1° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C12 | C13 | C14 | CL2 | 1.7° | 0.0° |
| C12 | C13 | C18 | H6 | 1.1° | 0.2° |
| N6 | C12 | C13 | C14 | 55.6° | 48.8° |
| C12 | N6 | N5 | H21 | 177.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | CL2 | 177.8° | 180.0° |
| C13 | C14 | C15 | CL1 | 177.0° | 180.0° |
| C14 | C13 | C18 | H6 | 178.2° | 180.0° |
| C16 | C15 | C14 | CL1 | 176.2° | 180.0° |
| C16 | C15 | C14 | CL2 | 177.0° | 180.0° |
| C15 | C16 | C17 | H5 | 178.7° | 179.9° |
| C14 | C15 | C16 | H4 | 178.0° | 180.0° |
| CL2 | C14 | C15 | CL1 | 0.9° | 0.0° |
| CL1 | C15 | C16 | H4 | 1.9° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 119.9° |
| H4 | C16 | C17 | H5 | 1.4° | 0.1° |
| H5 | C17 | C18 | H6 | 0.6° | 0.2° |
| H7 | C10 | C9 | H16 | 94.3° | 65.6° |
| H7 | C10 | C9 | H17 | 23.3° | 54.5° |
| H8 | C10 | C9 | H16 | 23.2° | 54.7° |
| H8 | C10 | C9 | H17 | 140.8° | 174.9° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
| H12 | C6 | C7 | H14 | 69.5° | 174.9° |
| H12 | C6 | C7 | H15 | 49.1° | 54.8° |
| H13 | C6 | C7 | H14 | 49.4° | 54.6° |
| H13 | C6 | C7 | H15 | 167.9° | 65.6° |
