JX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C13 | doub | 1.21Å | 1.26Å | |
| O5 | C12 | doub | 1.21Å | 1.26Å | |
| C13 | O6 | sing | 1.34Å | 1.27Å | |
| C13 | C9 | sing | 1.51Å | 1.54Å | |
| C12 | O4 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| O3 | C8 | doub | 1.22Å | 1.24Å | |
| N4 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C1 | C15 | sing | 1.48Å | 1.51Å | |
| O8 | C14 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | O9 | sing | 1.34Å | 1.23Å | |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | I1 | sing | 2.10Å | 2.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| O6 | H20 | sing | 0.97Å | 0.95Å | |
| O9 | H21 | sing | 0.97Å | 0.95Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C13 | O6 | 125.9° | 120.0° |
| O7 | C13 | C9 | 115.7° | 120.0° |
| O5 | C12 | O4 | 123.7° | 120.0° |
| O5 | C12 | C11 | 118.0° | 120.0° |
| O6 | C13 | C9 | 118.4° | 120.0° |
| C13 | O6 | H20 | 109.5° | 117.0° |
| C13 | C9 | C10 | 109.4° | 109.5° |
| C13 | C9 | N4 | 111.0° | 109.5° |
| C13 | C9 | H14 | 107.3° | 109.4° |
| O4 | C12 | C11 | 118.3° | 120.0° |
| C12 | O4 | H19 | 109.5° | 117.0° |
| C12 | C11 | C10 | 113.8° | 109.4° |
| C12 | C11 | H17 | 108.4° | 109.4° |
| C12 | C11 | H18 | 108.4° | 109.4° |
| C11 | C10 | C9 | 111.5° | 109.4° |
| C11 | C10 | H15 | 109.0° | 109.5° |
| C11 | C10 | H16 | 109.0° | 109.5° |
| C10 | C11 | H17 | 108.4° | 109.5° |
| C10 | C11 | H18 | 108.4° | 109.5° |
| C10 | C9 | N4 | 113.3° | 109.5° |
| C10 | C9 | H14 | 107.3° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.4° |
| C9 | C10 | H16 | 109.0° | 109.5° |
| C9 | N4 | C8 | 118.7° | 120.1° |
| C9 | N4 | H13 | 120.6° | 120.0° |
| N4 | C9 | H14 | 108.3° | 109.5° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C4 | C3 | C2 | 112.7° | 109.5° |
| C4 | C3 | H4 | 108.6° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C3 | C4 | H6 | 109.4° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C4 | C5 | N2 | 116.5° | 120.0° |
| C4 | C5 | O2 | 121.9° | 120.0° |
| C5 | C4 | H6 | 109.4° | 109.5° |
| C5 | C4 | H7 | 109.4° | 109.4° |
| C3 | C2 | N1 | 113.7° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H3 | 108.4° | 109.4° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| C2 | C3 | H5 | 108.7° | 109.4° |
| C2 | N1 | C1 | 118.9° | 120.0° |
| C2 | N1 | H1 | 120.5° | 120.0° |
| N1 | C2 | H2 | 108.4° | 109.5° |
| N1 | C2 | H3 | 108.4° | 109.5° |
| O3 | C8 | N4 | 121.6° | 120.0° |
| O3 | C8 | N3 | 122.2° | 120.0° |
| N4 | C8 | N3 | 116.2° | 120.1° |
| C8 | N4 | H13 | 120.6° | 120.0° |
| C8 | N3 | C7 | 123.2° | 120.0° |
| C8 | N3 | H12 | 118.4° | 120.0° |
| N2 | C5 | O2 | 121.4° | 120.0° |
| C5 | N2 | C6 | 121.4° | 120.0° |
| C5 | N2 | H8 | 119.4° | 120.0° |
| N2 | C6 | C7 | 110.9° | 109.5° |
| N2 | C6 | C14 | 110.1° | 109.5° |
| C6 | N2 | H8 | 119.3° | 120.0° |
| N2 | C6 | H9 | 109.3° | 109.5° |
| N1 | C1 | O1 | 120.5° | 120.0° |
| N1 | C1 | C15 | 120.2° | 120.0° |
| C1 | N1 | H1 | 120.5° | 120.0° |
| O1 | C1 | C15 | 119.1° | 120.0° |
| N3 | C7 | C6 | 108.1° | 109.4° |
| N3 | C7 | H10 | 109.8° | 109.5° |
| N3 | C7 | H11 | 109.8° | 109.5° |
| C7 | N3 | H12 | 118.4° | 120.0° |
| C1 | C15 | C20 | 117.9° | 120.1° |
| C1 | C15 | C16 | 123.3° | 120.1° |
| O8 | C14 | C6 | 117.6° | 120.0° |
| O8 | C14 | O9 | 125.6° | 120.1° |
| C7 | C6 | C14 | 110.2° | 109.5° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C6 | C7 | H10 | 109.8° | 109.5° |
| C6 | C7 | H11 | 109.8° | 109.5° |
| C6 | C14 | O9 | 116.8° | 120.0° |
| C14 | C6 | H9 | 108.1° | 109.5° |
| C14 | O9 | H21 | 109.5° | 117.0° |
| C20 | C15 | C16 | 118.4° | 119.8° |
| C15 | C20 | C19 | 121.5° | 119.9° |
| C15 | C20 | H25 | 119.3° | 120.1° |
| C15 | C16 | C17 | 120.5° | 119.8° |
| C15 | C16 | H22 | 119.8° | 120.1° |
| C20 | C19 | C18 | 118.9° | 120.1° |
| C20 | C19 | H24 | 120.5° | 119.9° |
| C19 | C20 | H25 | 119.2° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | H22 | 119.7° | 120.0° |
| C16 | C17 | H23 | 120.1° | 119.9° |
| C19 | C18 | C17 | 120.9° | 120.3° |
| C19 | C18 | I1 | 120.0° | 119.9° |
| C18 | C19 | H24 | 120.6° | 119.9° |
| C17 | C18 | I1 | 119.2° | 119.8° |
| C18 | C17 | H23 | 120.1° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C13 | O6 | C9 | 179.5° | 179.9° |
| O7 | C13 | C9 | C10 | 83.2° | 120.0° |
| O7 | C13 | C9 | N4 | 151.1° | 0.1° |
| O7 | C13 | C9 | H14 | 32.9° | 120.0° |
| O7 | C13 | O6 | H20 | 0.0° | 0.0° |
| O5 | C12 | O4 | C11 | 177.8° | 179.9° |
| O5 | C12 | C11 | C10 | 16.8° | 0.1° |
| O5 | C12 | C11 | H17 | 103.8° | 120.0° |
| O5 | C12 | C11 | H18 | 137.5° | 120.0° |
| O5 | C12 | O4 | H19 | 0.0° | 0.1° |
| O6 | C13 | C9 | C10 | 97.2° | 60.0° |
| O6 | C13 | C9 | N4 | 28.5° | 180.0° |
| O6 | C13 | C9 | H14 | 146.7° | 60.0° |
| C13 | C9 | C10 | C11 | 67.7° | 175.0° |
| C13 | C9 | C10 | N4 | 124.4° | 120.0° |
| C13 | C9 | C10 | H14 | 116.1° | 120.0° |
| C13 | C9 | N4 | H14 | 117.6° | 120.0° |
| C13 | C9 | N4 | C8 | 52.4° | 84.9° |
| C13 | C9 | N4 | H13 | 127.6° | 95.0° |
| C13 | C9 | C10 | H15 | 172.0° | 65.0° |
| C13 | C9 | C10 | H16 | 52.6° | 55.0° |
| C9 | C13 | O6 | H20 | 179.6° | 180.0° |
| O4 | C12 | C11 | C10 | 165.2° | 180.0° |
| O4 | C12 | C11 | H17 | 74.1° | 60.0° |
| O4 | C12 | C11 | H18 | 44.6° | 60.0° |
| C12 | C11 | C10 | H17 | 120.6° | 119.9° |
| C12 | C11 | C10 | H18 | 120.7° | 120.0° |
| C12 | C11 | C10 | C9 | 167.7° | 180.0° |
| C12 | C11 | C10 | H15 | 72.0° | 60.1° |
| C12 | C11 | C10 | H16 | 47.3° | 60.0° |
| C12 | C11 | H17 | H18 | 118.0° | 120.0° |
| C11 | C12 | O4 | H19 | 177.8° | 180.0° |
| C11 | C10 | C9 | H15 | 120.3° | 120.0° |
| C11 | C10 | C9 | H16 | 120.3° | 120.0° |
| C11 | C10 | C9 | N4 | 56.6° | 64.9° |
| C11 | C10 | C9 | H14 | 176.2° | 55.0° |
| C11 | C10 | H15 | H16 | 119.1° | 120.0° |
| C10 | C11 | H17 | H18 | 118.0° | 120.1° |
| C10 | C9 | N4 | H14 | 118.9° | 120.0° |
| C10 | C9 | N4 | C8 | 175.9° | 155.0° |
| C10 | C9 | N4 | H13 | 4.1° | 25.0° |
| C9 | C10 | H15 | H16 | 119.1° | 120.0° |
| C9 | C10 | C11 | H17 | 47.0° | 60.0° |
| C9 | C10 | C11 | H18 | 71.7° | 60.0° |
| C9 | N4 | C8 | O3 | 18.7° | 0.1° |
| C9 | N4 | C8 | H13 | 180.0° | 179.9° |
| C9 | N4 | C8 | N3 | 161.9° | 180.0° |
| N4 | C9 | C10 | H15 | 63.7° | 55.0° |
| N4 | C9 | C10 | H16 | 177.0° | 175.0° |
| C3 | C4 | C5 | H6 | 120.1° | 120.0° |
| C3 | C4 | C5 | H7 | 120.1° | 120.0° |
| C4 | C3 | C2 | H4 | 120.5° | 120.0° |
| C4 | C3 | C2 | H5 | 120.5° | 120.0° |
| C4 | C3 | C2 | N1 | 81.6° | 180.0° |
| C3 | C4 | C5 | N2 | 107.0° | 180.0° |
| C3 | C4 | C5 | O2 | 69.5° | 0.1° |
| C4 | C3 | C2 | H2 | 157.8° | 60.0° |
| C4 | C3 | C2 | H3 | 39.1° | 60.0° |
| C4 | C3 | H4 | H5 | 118.5° | 120.0° |
| C3 | C4 | H6 | H7 | 119.8° | 120.0° |
| C5 | C4 | C3 | C2 | 68.8° | 180.0° |
| C4 | C5 | N2 | O2 | 176.6° | 179.9° |
| C4 | C5 | N2 | C6 | 172.3° | 180.0° |
| C5 | C4 | C3 | H4 | 51.7° | 59.9° |
| C5 | C4 | C3 | H5 | 170.7° | 60.0° |
| C5 | C4 | H6 | H7 | 119.8° | 120.0° |
| C4 | C5 | N2 | H8 | 7.7° | 0.1° |
| C3 | C2 | N1 | H2 | 120.6° | 120.0° |
| C3 | C2 | N1 | H3 | 120.6° | 120.0° |
| C3 | C2 | N1 | C1 | 108.5° | 180.0° |
| C3 | C2 | N1 | H1 | 71.5° | 0.0° |
| C3 | C2 | H2 | H3 | 118.1° | 120.0° |
| C2 | C3 | H4 | H5 | 118.5° | 120.0° |
| C2 | C3 | C4 | H6 | 51.3° | 60.0° |
| C2 | C3 | C4 | H7 | 171.2° | 60.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | O1 | 6.6° | 0.0° |
| C2 | N1 | C1 | C15 | 178.5° | 179.7° |
| N1 | C2 | H2 | H3 | 118.1° | 120.0° |
| N1 | C2 | C3 | H4 | 38.9° | 60.0° |
| N1 | C2 | C3 | H5 | 157.9° | 60.0° |
| O3 | C8 | N4 | N3 | 179.5° | 180.0° |
| O3 | C8 | N3 | C7 | 17.5° | 0.0° |
| O3 | C8 | N3 | H12 | 162.6° | 180.0° |
| O3 | C8 | N4 | H13 | 161.3° | 180.0° |
| N4 | C8 | N3 | C7 | 162.0° | 180.0° |
| N4 | C8 | N3 | H12 | 18.0° | 0.0° |
| C8 | N4 | C9 | H14 | 65.2° | 35.0° |
| C8 | N3 | C7 | H12 | 180.0° | 180.0° |
| C8 | N3 | C7 | C6 | 128.1° | 180.0° |
| C8 | N3 | C7 | H10 | 112.2° | 60.0° |
| C8 | N3 | C7 | H11 | 8.3° | 60.0° |
| N3 | C8 | N4 | H13 | 18.2° | 0.0° |
| C5 | N2 | C6 | H8 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 120.7° | 155.0° |
| C5 | N2 | C6 | C14 | 117.0° | 85.0° |
| N2 | C5 | C4 | H6 | 13.1° | 60.0° |
| N2 | C5 | C4 | H7 | 132.9° | 60.0° |
| C5 | N2 | C6 | H9 | 1.5° | 35.0° |
| O2 | C5 | N2 | C6 | 4.3° | 0.1° |
| O2 | C5 | C4 | H6 | 170.4° | 120.0° |
| O2 | C5 | C4 | H7 | 50.5° | 120.1° |
| O2 | C5 | N2 | H8 | 175.7° | 180.0° |
| N2 | C6 | C7 | N3 | 64.2° | 55.0° |
| N2 | C6 | C14 | O8 | 2.8° | 0.0° |
| N2 | C6 | C7 | C14 | 122.2° | 120.0° |
| N2 | C6 | C7 | H9 | 119.8° | 120.0° |
| N2 | C6 | C14 | H9 | 119.3° | 120.0° |
| N2 | C6 | C14 | O9 | 179.3° | 180.0° |
| N2 | C6 | C7 | H10 | 176.0° | 175.0° |
| N2 | C6 | C7 | H11 | 55.5° | 65.0° |
| N1 | C1 | O1 | C15 | 175.0° | 179.7° |
| N1 | C1 | C15 | C20 | 140.3° | 179.8° |
| N1 | C1 | C15 | C16 | 47.6° | 0.0° |
| C1 | N1 | C2 | H2 | 12.1° | 60.0° |
| C1 | N1 | C2 | H3 | 130.9° | 60.0° |
| O1 | C1 | C15 | C20 | 44.8° | 0.0° |
| O1 | C1 | C15 | C16 | 127.4° | 179.8° |
| O1 | C1 | N1 | H1 | 173.5° | 180.0° |
| N3 | C7 | C6 | H10 | 119.8° | 120.0° |
| N3 | C7 | C6 | H11 | 119.8° | 120.0° |
| N3 | C7 | C6 | C14 | 58.0° | 175.0° |
| N3 | C7 | C6 | H9 | 176.0° | 65.0° |
| N3 | C7 | H10 | H11 | 120.7° | 120.0° |
| C1 | C15 | C20 | C16 | 172.5° | 179.8° |
| C1 | C15 | C20 | C19 | 174.3° | 179.7° |
| C1 | C15 | C16 | C17 | 174.8° | 180.0° |
| C15 | C1 | N1 | H1 | 1.4° | 0.2° |
| C1 | C15 | C16 | H22 | 5.2° | 0.1° |
| C1 | C15 | C20 | H25 | 5.7° | 0.0° |
| O8 | C14 | C6 | C7 | 125.4° | 120.0° |
| O8 | C14 | C6 | O9 | 177.9° | 180.0° |
| O8 | C14 | C6 | H9 | 116.5° | 120.0° |
| O8 | C14 | O9 | H21 | 0.0° | 0.0° |
| C7 | C6 | C14 | H9 | 118.1° | 120.0° |
| C7 | C6 | C14 | O9 | 56.6° | 60.0° |
| C7 | C6 | N2 | H8 | 59.3° | 24.9° |
| C6 | C7 | H10 | H11 | 120.7° | 120.0° |
| C6 | C7 | N3 | H12 | 51.9° | 0.0° |
| C14 | C6 | N2 | H8 | 63.0° | 95.0° |
| C14 | C6 | C7 | H10 | 61.8° | 65.0° |
| C14 | C6 | C7 | H11 | 177.7° | 55.0° |
| C6 | C14 | O9 | H21 | 177.7° | 180.0° |
| O9 | C14 | C6 | H9 | 61.4° | 60.0° |
| C15 | C20 | C19 | H25 | 180.0° | 179.7° |
| C20 | C15 | C16 | C17 | 2.7° | 0.2° |
| C15 | C20 | C19 | C18 | 0.0° | 0.5° |
| C20 | C15 | C16 | H22 | 177.3° | 179.7° |
| C15 | C20 | C19 | H24 | 180.0° | 179.8° |
| C16 | C15 | C20 | C19 | 1.8° | 0.5° |
| C15 | C16 | C17 | H22 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 1.8° | 0.1° |
| C15 | C16 | C17 | H23 | 178.2° | 180.0° |
| C16 | C15 | C20 | H25 | 178.2° | 179.8° |
| C20 | C19 | C18 | H24 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 1.0° | 0.2° |
| C20 | C19 | C18 | I1 | 179.2° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H23 | 180.0° | 179.8° |
| C16 | C17 | C18 | I1 | 178.3° | 179.9° |
| C19 | C18 | C17 | I1 | 178.2° | 180.0° |
| C19 | C18 | C17 | H23 | 180.0° | 179.9° |
| C18 | C19 | C20 | H25 | 180.0° | 179.7° |
| C18 | C17 | C16 | H22 | 178.2° | 180.0° |
| C17 | C18 | C19 | H24 | 179.0° | 179.9° |
| I1 | C18 | C17 | H23 | 1.7° | 0.1° |
| I1 | C18 | C19 | H24 | 0.8° | 0.0° |
| H1 | N1 | C2 | H2 | 167.8° | 120.0° |
| H1 | N1 | C2 | H3 | 49.1° | 120.0° |
| H2 | C2 | C3 | H4 | 81.7° | 180.0° |
| H2 | C2 | C3 | H5 | 37.3° | 60.0° |
| H3 | C2 | C3 | H4 | 159.5° | 60.1° |
| H3 | C2 | C3 | H5 | 81.5° | 180.0° |
| H4 | C3 | C4 | H6 | 171.8° | 180.0° |
| H4 | C3 | C4 | H7 | 68.4° | 60.1° |
| H5 | C3 | C4 | H6 | 69.2° | 60.0° |
| H5 | C3 | C4 | H7 | 50.6° | 180.0° |
| H8 | N2 | C6 | H9 | 178.5° | 145.0° |
| H9 | C6 | C7 | H10 | 56.2° | 55.0° |
| H9 | C6 | C7 | H11 | 64.3° | 175.0° |
| H10 | C7 | N3 | H12 | 67.8° | 120.0° |
| H11 | C7 | N3 | H12 | 171.7° | 120.0° |
| H13 | N4 | C9 | H14 | 114.8° | 145.0° |
| H14 | C9 | C10 | H15 | 55.9° | 175.0° |
| H14 | C9 | C10 | H16 | 63.5° | 65.0° |
| H15 | C10 | C11 | H17 | 167.3° | 180.0° |
| H15 | C10 | C11 | H18 | 48.6° | 59.9° |
| H16 | C10 | C11 | H17 | 73.3° | 60.0° |
| H16 | C10 | C11 | H18 | 168.0° | 180.0° |
| H22 | C16 | C17 | H23 | 1.8° | 0.2° |
| H24 | C19 | C20 | H25 | 0.0° | 0.0° |
