HXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N4 | C13 | trip | 1.14Å | 1.20Å | |
| N | C6 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.59Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.58Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C9 | sing | 1.39Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.46Å | 1.55Å | |
| N2 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C8 | sing | 1.39Å | 1.39Å | |
| N1 | C7 | sing | 1.46Å | 1.46Å | |
| C8 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.77Å | Aromatic |
| C14 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| S | C15 | sing | 1.76Å | 1.69Å | Aromatic |
| C17 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.32Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 109.6° | 109.4° |
| C | C1 | H23 | 109.4° | 109.5° |
| C | C1 | H24 | 109.4° | 109.4° |
| C1 | C | H25 | 109.5° | 109.5° |
| C1 | C | H26 | 109.5° | 109.5° |
| C1 | C | H27 | 109.4° | 109.4° |
| C1 | N | C2 | 110.3° | 111.0° |
| C1 | N | C6 | 123.6° | 111.1° |
| N | C1 | H23 | 109.4° | 109.5° |
| N | C1 | H24 | 109.5° | 109.5° |
| N | C2 | C3 | 111.8° | 109.5° |
| C2 | N | C6 | 123.7° | 111.2° |
| N | C2 | H16 | 108.9° | 109.4° |
| N | C2 | H17 | 108.9° | 109.5° |
| C2 | C3 | C4 | 113.6° | 109.3° |
| C2 | C3 | H14 | 108.4° | 109.5° |
| C2 | C3 | H15 | 108.4° | 109.5° |
| C3 | C2 | H16 | 108.9° | 109.5° |
| C3 | C2 | H17 | 108.9° | 109.5° |
| N4 | C13 | C12 | 174.8° | 179.9° |
| N | C6 | C5 | 112.7° | 109.6° |
| N | C6 | H20 | 108.7° | 109.5° |
| N | C6 | H21 | 108.7° | 109.4° |
| C12 | C11 | N3 | 105.3° | 109.4° |
| C11 | C12 | C13 | 119.6° | 109.4° |
| C11 | C12 | H1 | 106.9° | 109.5° |
| C11 | C12 | H2 | 106.9° | 109.5° |
| C12 | C11 | H3 | 110.5° | 109.5° |
| C12 | C11 | H4 | 110.5° | 109.5° |
| C11 | N3 | C10 | 122.3° | 111.0° |
| C11 | N3 | C9 | 121.8° | 111.0° |
| N3 | C11 | H3 | 110.5° | 109.5° |
| N3 | C11 | H4 | 110.5° | 109.5° |
| C13 | C12 | H1 | 106.9° | 109.5° |
| C13 | C12 | H2 | 106.9° | 109.4° |
| C6 | C5 | C4 | 103.6° | 109.3° |
| C6 | C5 | H18 | 110.9° | 109.5° |
| C6 | C5 | H19 | 110.9° | 109.6° |
| C5 | C6 | H20 | 108.7° | 109.5° |
| C5 | C6 | H21 | 108.7° | 109.4° |
| C3 | C4 | C5 | 108.6° | 109.1° |
| C3 | C4 | N1 | 103.7° | 109.5° |
| C3 | C4 | H13 | 111.5° | 109.6° |
| C4 | C3 | H14 | 108.4° | 109.5° |
| C4 | C3 | H15 | 108.4° | 109.5° |
| C10 | N3 | C9 | 115.6° | 111.0° |
| N3 | C10 | H5 | 109.5° | 109.5° |
| N3 | C10 | H6 | 109.4° | 109.5° |
| N3 | C10 | H7 | 109.5° | 109.5° |
| N3 | C9 | N2 | 108.0° | 120.5° |
| N3 | C9 | C14 | 129.4° | 120.5° |
| C5 | C4 | N1 | 109.7° | 109.5° |
| C5 | C4 | H13 | 111.6° | 109.5° |
| C4 | C5 | H18 | 110.9° | 109.5° |
| C4 | C5 | H19 | 110.9° | 109.5° |
| C4 | N1 | C8 | 123.6° | 120.0° |
| C4 | N1 | C7 | 117.8° | 120.0° |
| N1 | C4 | H13 | 111.4° | 109.5° |
| C9 | N2 | C8 | 116.6° | 120.7° |
| N2 | C9 | C14 | 122.3° | 119.0° |
| N2 | C8 | N1 | 114.4° | 118.8° |
| N2 | C8 | N5 | 124.0° | 122.4° |
| C9 | C14 | S | 136.1° | 131.6° |
| C9 | C14 | C17 | 119.2° | 119.0° |
| C8 | N1 | C7 | 118.3° | 120.0° |
| N1 | C8 | N5 | 121.6° | 118.8° |
| N1 | C7 | H10 | 109.5° | 109.5° |
| N1 | C7 | H11 | 109.5° | 109.5° |
| N1 | C7 | H12 | 109.5° | 109.5° |
| C8 | N5 | C17 | 117.4° | 121.1° |
| S | C14 | C17 | 104.4° | 109.5° |
| C14 | S | C15 | 94.9° | 91.5° |
| C14 | C17 | N5 | 120.3° | 117.8° |
| C14 | C17 | C16 | 120.0° | 112.6° |
| S | C15 | C16 | 111.3° | 110.7° |
| S | C15 | H9 | 124.3° | 124.6° |
| N5 | C17 | C16 | 119.7° | 129.6° |
| C17 | C16 | C15 | 109.3° | 115.7° |
| C17 | C16 | H8 | 125.4° | 122.1° |
| C15 | C16 | H8 | 125.3° | 122.1° |
| C16 | C15 | H9 | 124.4° | 124.7° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H20 | C6 | H21 | 109.5° | 109.4° |
| H23 | C1 | H24 | 109.5° | 109.5° |
| H25 | C | H26 | 109.4° | 109.5° |
| H25 | C | H27 | 109.5° | 109.4° |
| H26 | C | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H23 | 120.0° | 120.0° |
| C | C1 | N | H24 | 120.0° | 119.9° |
| C | C1 | N | C2 | 161.5° | 170.0° |
| C | C1 | N | C6 | 1.3° | 65.8° |
| C | C1 | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H25 | H26 | 120.0° | 120.1° |
| C1 | C | H25 | H27 | 120.0° | 119.9° |
| C1 | C | H26 | H27 | 120.0° | 120.0° |
| C1 | N | C2 | C6 | 162.8° | 124.1° |
| C1 | N | C2 | C3 | 171.6° | 174.1° |
| C1 | N | C6 | C5 | 162.1° | 174.1° |
| C1 | N | C2 | H16 | 68.1° | 54.2° |
| C1 | N | C2 | H17 | 51.2° | 65.8° |
| C1 | N | C6 | H20 | 41.6° | 65.8° |
| C1 | N | C6 | H21 | 77.4° | 54.2° |
| N | C1 | H23 | H24 | 120.0° | 120.0° |
| N | C1 | C | H25 | 180.0° | 180.0° |
| N | C1 | C | H26 | 60.0° | 60.0° |
| N | C1 | C | H27 | 60.0° | 60.0° |
| N | C2 | C3 | H16 | 120.4° | 120.0° |
| N | C2 | C3 | H17 | 120.3° | 120.0° |
| C2 | N | C6 | C5 | 37.4° | 61.8° |
| N | C2 | C3 | C4 | 36.3° | 59.2° |
| N | C2 | C3 | H14 | 156.9° | 60.8° |
| N | C2 | C3 | H15 | 84.3° | 179.1° |
| N | C2 | H16 | H17 | 118.9° | 120.0° |
| C2 | N | C6 | H20 | 157.8° | 58.3° |
| C2 | N | C6 | H21 | 83.1° | 178.2° |
| C2 | N | C1 | H23 | 41.5° | 50.0° |
| C2 | N | C1 | H24 | 78.5° | 70.0° |
| C3 | C2 | N | C6 | 25.7° | 61.7° |
| C2 | C3 | C4 | H14 | 120.6° | 120.0° |
| C2 | C3 | C4 | H15 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 61.7° | 57.6° |
| C2 | C3 | C4 | N1 | 178.3° | 177.5° |
| C2 | C3 | C4 | H13 | 61.7° | 62.3° |
| C2 | C3 | H14 | H15 | 118.1° | 120.1° |
| C3 | C2 | H16 | H17 | 119.0° | 120.0° |
| N4 | C13 | C12 | C11 | 65.8° | 67.5° |
| N4 | C13 | C12 | H1 | 55.6° | 52.5° |
| N4 | C13 | C12 | H2 | 172.8° | 172.6° |
| N | C6 | C5 | H20 | 120.5° | 120.1° |
| N | C6 | C5 | H21 | 120.5° | 120.0° |
| N | C6 | C5 | C4 | 55.9° | 59.2° |
| C6 | N | C2 | H16 | 94.7° | 178.3° |
| C6 | N | C2 | H17 | 146.0° | 58.3° |
| N | C6 | C5 | H18 | 63.2° | 179.1° |
| N | C6 | C5 | H19 | 174.9° | 60.7° |
| N | C6 | H20 | H21 | 118.5° | 119.9° |
| C6 | N | C1 | H23 | 121.3° | 174.2° |
| C6 | N | C1 | H24 | 118.7° | 54.2° |
| C12 | C11 | N3 | H3 | 119.4° | 120.0° |
| C12 | C11 | N3 | H4 | 119.3° | 120.0° |
| C11 | C12 | C13 | H1 | 121.4° | 120.0° |
| C11 | C12 | C13 | H2 | 121.4° | 119.9° |
| C12 | C11 | N3 | C10 | 102.3° | 66.1° |
| C12 | C11 | N3 | C9 | 84.4° | 170.0° |
| C11 | C12 | H1 | H2 | 115.4° | 120.0° |
| C12 | C11 | H3 | H4 | 121.9° | 120.0° |
| N3 | C11 | C12 | C13 | 168.8° | 180.0° |
| C11 | N3 | C10 | C9 | 173.7° | 124.0° |
| C11 | N3 | C9 | N2 | 7.9° | 0.3° |
| C11 | N3 | C9 | C14 | 166.6° | 180.0° |
| N3 | C11 | C12 | H1 | 69.8° | 60.0° |
| N3 | C11 | C12 | H2 | 47.4° | 60.1° |
| N3 | C11 | H3 | H4 | 121.9° | 120.0° |
| C11 | N3 | C10 | H5 | 180.0° | 60.0° |
| C11 | N3 | C10 | H6 | 60.0° | 180.0° |
| C11 | N3 | C10 | H7 | 60.0° | 60.0° |
| C13 | C12 | H1 | H2 | 115.5° | 120.0° |
| C13 | C12 | C11 | H3 | 71.8° | 60.0° |
| C13 | C12 | C11 | H4 | 49.5° | 60.0° |
| C6 | C5 | C4 | C3 | 68.4° | 57.6° |
| C6 | C5 | C4 | H18 | 119.0° | 120.0° |
| C6 | C5 | C4 | H19 | 119.1° | 120.0° |
| C6 | C5 | C4 | N1 | 178.9° | 177.5° |
| C6 | C5 | C4 | H13 | 54.9° | 62.3° |
| C6 | C5 | H18 | H19 | 122.7° | 120.2° |
| C5 | C6 | H20 | H21 | 118.5° | 119.9° |
| C3 | C4 | C5 | N1 | 112.7° | 119.9° |
| C3 | C4 | C5 | H13 | 123.3° | 120.0° |
| C3 | C4 | N1 | H13 | 120.0° | 120.2° |
| C3 | C4 | N1 | C8 | 132.8° | 120.3° |
| C3 | C4 | N1 | C7 | 41.1° | 59.7° |
| C4 | C3 | H14 | H15 | 118.1° | 120.0° |
| C4 | C3 | C2 | H16 | 84.0° | 179.2° |
| C4 | C3 | C2 | H17 | 156.6° | 60.8° |
| C3 | C4 | C5 | H18 | 50.6° | 177.6° |
| C3 | C4 | C5 | H19 | 172.5° | 62.4° |
| C10 | N3 | C9 | N2 | 178.4° | 124.2° |
| C10 | N3 | C9 | C14 | 7.1° | 56.1° |
| C10 | N3 | C11 | H3 | 17.1° | 53.9° |
| C10 | N3 | C11 | H4 | 138.4° | 173.9° |
| N3 | C10 | H5 | H6 | 120.0° | 120.0° |
| N3 | C10 | H5 | H7 | 120.0° | 120.1° |
| N3 | C10 | H6 | H7 | 120.0° | 120.0° |
| N3 | C9 | N2 | C14 | 174.9° | 179.7° |
| N3 | C9 | N2 | C8 | 176.4° | 180.0° |
| N3 | C9 | C14 | S | 8.3° | 0.1° |
| N3 | C9 | C14 | C17 | 178.1° | 180.0° |
| C9 | N3 | C11 | H3 | 156.2° | 70.0° |
| C9 | N3 | C11 | H4 | 34.9° | 50.0° |
| C9 | N3 | C10 | H5 | 6.4° | 63.9° |
| C9 | N3 | C10 | H6 | 126.4° | 56.1° |
| C9 | N3 | C10 | H7 | 113.7° | 176.0° |
| C5 | C4 | N1 | H13 | 124.1° | 120.1° |
| C5 | C4 | N1 | C8 | 111.4° | 120.0° |
| C5 | C4 | N1 | C7 | 74.7° | 60.0° |
| C5 | C4 | C3 | H14 | 177.7° | 62.4° |
| C5 | C4 | C3 | H15 | 58.9° | 177.6° |
| C4 | C5 | H18 | H19 | 122.7° | 120.0° |
| C4 | C5 | C6 | H20 | 176.3° | 60.8° |
| C4 | C5 | C6 | H21 | 64.6° | 179.2° |
| C4 | N1 | C8 | N2 | 16.0° | 180.0° |
| C4 | N1 | C8 | C7 | 173.9° | 180.0° |
| C4 | N1 | C8 | N5 | 166.6° | 0.1° |
| C4 | N1 | C7 | H10 | 180.0° | 90.0° |
| C4 | N1 | C7 | H11 | 60.0° | 30.0° |
| C4 | N1 | C7 | H12 | 60.0° | 150.0° |
| N1 | C4 | C3 | H14 | 61.0° | 57.5° |
| N1 | C4 | C3 | H15 | 57.7° | 62.5° |
| N1 | C4 | C5 | H18 | 62.1° | 62.5° |
| N1 | C4 | C5 | H19 | 59.8° | 57.5° |
| C9 | N2 | C8 | N1 | 179.9° | 180.0° |
| C9 | N2 | C8 | N5 | 2.8° | 0.1° |
| N2 | C9 | C14 | S | 178.0° | 179.8° |
| N2 | C9 | C14 | C17 | 4.4° | 0.4° |
| C8 | N2 | C9 | C14 | 1.4° | 0.3° |
| N2 | C8 | N1 | N5 | 177.4° | 179.9° |
| N2 | C8 | N1 | C7 | 170.1° | 0.0° |
| N2 | C8 | N5 | C17 | 3.8° | 0.4° |
| C9 | C14 | S | C17 | 174.2° | 179.9° |
| C9 | C14 | S | C15 | 176.2° | 179.9° |
| C9 | C14 | C17 | N5 | 3.2° | 0.1° |
| C9 | C14 | C17 | C16 | 176.3° | 179.9° |
| N1 | C8 | N5 | C17 | 179.0° | 179.7° |
| C8 | N1 | C7 | H10 | 5.8° | 90.0° |
| C8 | N1 | C7 | H11 | 114.2° | 150.0° |
| C8 | N1 | C7 | H12 | 125.8° | 30.0° |
| C8 | N1 | C4 | H13 | 12.8° | 0.1° |
| C7 | N1 | C8 | N5 | 7.3° | 179.9° |
| N1 | C7 | H10 | H11 | 120.0° | 120.0° |
| N1 | C7 | H10 | H12 | 120.0° | 120.0° |
| N1 | C7 | H11 | H12 | 120.0° | 120.0° |
| C7 | N1 | C4 | H13 | 161.2° | 179.9° |
| C8 | N5 | C17 | C14 | 0.7° | 0.3° |
| C8 | N5 | C17 | C16 | 179.8° | 179.7° |
| S | C14 | C17 | N5 | 178.6° | 180.0° |
| S | C14 | C17 | C16 | 0.9° | 0.1° |
| C14 | S | C15 | C16 | 2.7° | 0.1° |
| C14 | S | C15 | H9 | 177.3° | 180.0° |
| C17 | C14 | S | C15 | 2.0° | 0.1° |
| C14 | C17 | N5 | C16 | 179.5° | 180.0° |
| C14 | C17 | C16 | C15 | 1.0° | 0.0° |
| C14 | C17 | C16 | H8 | 179.0° | 179.9° |
| S | C15 | C16 | C17 | 2.6° | 0.0° |
| S | C15 | C16 | H9 | 180.0° | 180.0° |
| S | C15 | C16 | H8 | 177.4° | 180.0° |
| N5 | C17 | C16 | C15 | 179.4° | 180.0° |
| N5 | C17 | C16 | H8 | 0.6° | 0.1° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 177.4° | 180.0° |
| H1 | C12 | C11 | H3 | 49.6° | 180.0° |
| H1 | C12 | C11 | H4 | 170.9° | 60.0° |
| H2 | C12 | C11 | H3 | 166.8° | 59.9° |
| H2 | C12 | C11 | H4 | 71.9° | 179.9° |
| H5 | C10 | H6 | H7 | 120.0° | 119.9° |
| H8 | C16 | C15 | H9 | 2.6° | 0.0° |
| H10 | C7 | H11 | H12 | 120.0° | 119.9° |
| H13 | C4 | C3 | H14 | 58.9° | 177.7° |
| H13 | C4 | C3 | H15 | 177.7° | 57.7° |
| H13 | C4 | C5 | H18 | 173.9° | 57.6° |
| H13 | C4 | C5 | H19 | 64.2° | 177.7° |
| H14 | C3 | C2 | H16 | 36.6° | 59.2° |
| H14 | C3 | C2 | H17 | 82.7° | 179.2° |
| H15 | C3 | C2 | H16 | 155.3° | 60.9° |
| H15 | C3 | C2 | H17 | 36.0° | 59.1° |
| H18 | C5 | C6 | H20 | 57.3° | 59.1° |
| H18 | C5 | C6 | H21 | 176.3° | 60.9° |
| H19 | C5 | C6 | H20 | 64.6° | 179.2° |
| H19 | C5 | C6 | H21 | 54.5° | 59.3° |
| H23 | C1 | C | H25 | 60.0° | 59.9° |
| H23 | C1 | C | H26 | 60.0° | 180.0° |
| H23 | C1 | C | H27 | 180.0° | 60.0° |
| H24 | C1 | C | H25 | 60.0° | 60.1° |
| H24 | C1 | C | H26 | 180.0° | 60.0° |
| H24 | C1 | C | H27 | 60.0° | 180.0° |
| H25 | C | H26 | H27 | 120.0° | 120.0° |
