HXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | trip | 1.14Å | 1.18Å | |
| C11 | C10 | sing | 1.47Å | 1.48Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.47Å | 1.44Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N3 | sing | 1.47Å | 1.46Å | |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N3 | C7 | sing | 1.38Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.48Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| BR | C14 | sing | 1.89Å | 1.90Å | |
| C12 | C17 | sing | 1.42Å | 1.48Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.46Å | 1.44Å | |
| C6 | N1 | sing | 1.38Å | 1.40Å | |
| C6 | N5 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| C17 | N5 | sing | 1.34Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C11 | C10 | 165.0° | 179.9° |
| C11 | C10 | C9 | 111.0° | 109.5° |
| C11 | C10 | H6 | 109.1° | 109.5° |
| C11 | C10 | H7 | 109.1° | 109.4° |
| C1 | N | C | 121.5° | 111.0° |
| C1 | N | C2 | 118.5° | 111.0° |
| N | C1 | H21 | 109.5° | 109.4° |
| N | C1 | H22 | 109.5° | 109.5° |
| N | C1 | H23 | 109.4° | 109.5° |
| C | N | C2 | 120.0° | 111.0° |
| N | C | H24 | 109.5° | 109.4° |
| N | C | H25 | 109.5° | 109.5° |
| N | C | H26 | 109.5° | 109.5° |
| N | C2 | C3 | 102.9° | 109.5° |
| N | C2 | H18 | 111.1° | 109.5° |
| N | C2 | H19 | 111.1° | 109.5° |
| C10 | C9 | N3 | 107.9° | 109.5° |
| C10 | C9 | H4 | 109.9° | 109.5° |
| C10 | C9 | H5 | 109.9° | 109.5° |
| C9 | C10 | H6 | 109.1° | 109.5° |
| C9 | C10 | H7 | 109.1° | 109.5° |
| C8 | N3 | C9 | 120.1° | 111.0° |
| C8 | N3 | C7 | 119.5° | 111.0° |
| N3 | C8 | H8 | 109.5° | 109.5° |
| N3 | C8 | H9 | 109.5° | 109.5° |
| N3 | C8 | H10 | 109.5° | 109.4° |
| C9 | N3 | C7 | 120.3° | 111.0° |
| N3 | C9 | H4 | 109.9° | 109.5° |
| N3 | C9 | H5 | 109.9° | 109.4° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | H16 | 109.2° | 109.4° |
| C2 | C3 | H17 | 109.2° | 109.4° |
| C3 | C2 | H18 | 111.1° | 109.4° |
| C3 | C2 | H19 | 111.1° | 109.5° |
| N3 | C7 | N2 | 121.0° | 120.8° |
| N3 | C7 | C12 | 121.9° | 120.9° |
| C3 | C4 | N1 | 99.4° | 109.5° |
| C3 | C4 | H14 | 111.9° | 109.5° |
| C3 | C4 | H15 | 111.9° | 109.4° |
| C4 | C3 | H16 | 109.2° | 109.5° |
| C4 | C3 | H17 | 109.2° | 109.5° |
| N2 | C7 | C12 | 117.0° | 118.3° |
| C7 | N2 | C6 | 122.0° | 121.5° |
| C7 | C12 | C13 | 121.4° | 122.0° |
| C7 | C12 | C17 | 118.6° | 118.3° |
| C12 | C13 | C14 | 119.8° | 119.5° |
| C13 | C12 | C17 | 120.0° | 119.7° |
| C12 | C13 | H1 | 120.1° | 120.2° |
| C13 | C14 | BR | 117.0° | 119.6° |
| C13 | C14 | C15 | 120.6° | 120.8° |
| C14 | C13 | H1 | 120.1° | 120.2° |
| N2 | C6 | N1 | 115.7° | 118.7° |
| N2 | C6 | N5 | 123.8° | 122.7° |
| BR | C14 | C15 | 122.4° | 119.6° |
| C12 | C17 | N5 | 118.3° | 118.8° |
| C12 | C17 | C16 | 118.7° | 119.3° |
| C14 | C15 | C16 | 121.6° | 121.0° |
| C14 | C15 | H2 | 119.2° | 119.5° |
| C4 | N1 | C6 | 120.0° | 120.0° |
| C4 | N1 | C5 | 119.7° | 120.0° |
| N1 | C4 | H14 | 111.9° | 109.5° |
| N1 | C4 | H15 | 111.9° | 109.5° |
| N1 | C6 | N5 | 120.5° | 118.6° |
| C6 | N1 | C5 | 120.3° | 120.0° |
| C6 | N5 | C17 | 120.3° | 120.4° |
| N1 | C5 | H11 | 109.5° | 109.5° |
| N1 | C5 | H12 | 109.5° | 109.5° |
| N1 | C5 | H13 | 109.5° | 109.5° |
| N5 | C17 | C16 | 123.0° | 121.9° |
| C17 | C16 | C15 | 119.3° | 119.6° |
| C17 | C16 | H3 | 120.3° | 120.2° |
| C16 | C15 | H2 | 119.2° | 119.5° |
| C15 | C16 | H3 | 120.4° | 120.2° |
| H4 | C9 | H5 | 109.4° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H10 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H11 | C5 | H13 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.4° | 109.4° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.4° |
| H21 | C1 | H23 | 109.5° | 109.5° |
| H22 | C1 | H23 | 109.5° | 109.6° |
| H24 | C | H25 | 109.4° | 109.4° |
| H24 | C | H26 | 109.5° | 109.5° |
| H25 | C | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C10 | C9 | 163.5° | 100.8° |
| N4 | C11 | C10 | H6 | 43.3° | 19.2° |
| N4 | C11 | C10 | H7 | 76.2° | 139.2° |
| C11 | C10 | C9 | H6 | 120.3° | 120.1° |
| C11 | C10 | C9 | H7 | 120.2° | 119.9° |
| C11 | C10 | C9 | N3 | 115.4° | 180.0° |
| C11 | C10 | C9 | H4 | 124.9° | 59.9° |
| C11 | C10 | C9 | H5 | 4.4° | 60.1° |
| C11 | C10 | H6 | H7 | 119.3° | 119.9° |
| C1 | N | C | C2 | 179.8° | 124.0° |
| C1 | N | C2 | C3 | 169.0° | 170.0° |
| C1 | N | C2 | H18 | 72.0° | 50.0° |
| C1 | N | C2 | H19 | 50.1° | 70.0° |
| N | C1 | H21 | H22 | 120.0° | 119.9° |
| N | C1 | H21 | H23 | 120.0° | 120.0° |
| N | C1 | H22 | H23 | 120.0° | 120.0° |
| C1 | N | C | H24 | 180.0° | 176.0° |
| C1 | N | C | H25 | 60.0° | 56.1° |
| C1 | N | C | H26 | 60.0° | 64.0° |
| C | N | C2 | C3 | 11.2° | 66.1° |
| C | N | C2 | H18 | 107.8° | 173.9° |
| C | N | C2 | H19 | 130.1° | 53.9° |
| C | N | C1 | H21 | 180.0° | 63.9° |
| C | N | C1 | H22 | 60.0° | 56.0° |
| C | N | C1 | H23 | 60.0° | 176.1° |
| N | C | H24 | H25 | 120.0° | 119.9° |
| N | C | H24 | H26 | 120.0° | 120.0° |
| N | C | H25 | H26 | 120.0° | 120.1° |
| N | C2 | C3 | H18 | 118.9° | 120.0° |
| N | C2 | C3 | H19 | 119.0° | 120.0° |
| N | C2 | C3 | C4 | 127.3° | 180.0° |
| N | C2 | C3 | H16 | 112.6° | 60.0° |
| N | C2 | C3 | H17 | 7.1° | 60.0° |
| N | C2 | H18 | H19 | 123.1° | 120.0° |
| C2 | N | C1 | H21 | 0.2° | 60.0° |
| C2 | N | C1 | H22 | 119.8° | 179.9° |
| C2 | N | C1 | H23 | 120.2° | 60.0° |
| C2 | N | C | H24 | 0.3° | 60.0° |
| C2 | N | C | H25 | 120.2° | 180.0° |
| C2 | N | C | H26 | 119.8° | 60.0° |
| C10 | C9 | N3 | C8 | 15.2° | 66.0° |
| C10 | C9 | N3 | H4 | 119.7° | 120.1° |
| C10 | C9 | N3 | H5 | 119.8° | 120.0° |
| C10 | C9 | N3 | C7 | 166.4° | 170.0° |
| C10 | C9 | H4 | H5 | 120.7° | 120.0° |
| C9 | C10 | H6 | H7 | 119.3° | 120.0° |
| C8 | N3 | C9 | C7 | 178.4° | 124.0° |
| C8 | N3 | C7 | N2 | 1.5° | 61.9° |
| C8 | N3 | C7 | C12 | 179.7° | 118.0° |
| C8 | N3 | C9 | H4 | 134.9° | 173.9° |
| C8 | N3 | C9 | H5 | 104.6° | 54.0° |
| N3 | C8 | H8 | H9 | 120.0° | 120.0° |
| N3 | C8 | H8 | H10 | 120.0° | 120.0° |
| N3 | C8 | H9 | H10 | 120.0° | 120.0° |
| C9 | N3 | C7 | N2 | 176.9° | 62.1° |
| C9 | N3 | C7 | C12 | 1.8° | 118.0° |
| N3 | C9 | H4 | H5 | 120.8° | 120.0° |
| N3 | C9 | C10 | H6 | 4.9° | 60.0° |
| N3 | C9 | C10 | H7 | 124.4° | 60.0° |
| C9 | N3 | C8 | H8 | 180.0° | 178.0° |
| C9 | N3 | C8 | H9 | 60.0° | 62.0° |
| C9 | N3 | C8 | H10 | 60.0° | 58.0° |
| C2 | C3 | C4 | H16 | 120.2° | 120.0° |
| C2 | C3 | C4 | H17 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 176.1° | 180.0° |
| C2 | C3 | C4 | H14 | 57.7° | 60.0° |
| C2 | C3 | C4 | H15 | 65.6° | 60.0° |
| C2 | C3 | H16 | H17 | 119.6° | 119.9° |
| C3 | C2 | H18 | H19 | 123.0° | 120.0° |
| N3 | C7 | N2 | C12 | 178.8° | 180.0° |
| N3 | C7 | C12 | C13 | 1.1° | 0.1° |
| N3 | C7 | N2 | C6 | 179.2° | 180.0° |
| N3 | C7 | C12 | C17 | 179.3° | 180.0° |
| C7 | N3 | C9 | H4 | 46.7° | 49.9° |
| C7 | N3 | C9 | H5 | 73.8° | 70.0° |
| C7 | N3 | C8 | H8 | 1.5° | 54.0° |
| C7 | N3 | C8 | H9 | 118.5° | 174.0° |
| C7 | N3 | C8 | H10 | 121.5° | 66.0° |
| C3 | C4 | N1 | H14 | 118.3° | 120.0° |
| C3 | C4 | N1 | H15 | 118.3° | 120.0° |
| C3 | C4 | N1 | C6 | 76.6° | 90.0° |
| C3 | C4 | N1 | C5 | 100.6° | 90.0° |
| C3 | C4 | H14 | H15 | 124.7° | 120.0° |
| C4 | C3 | H16 | H17 | 119.5° | 120.0° |
| C4 | C3 | C2 | H18 | 8.3° | 60.0° |
| C4 | C3 | C2 | H19 | 113.7° | 60.0° |
| N2 | C7 | C12 | C13 | 179.9° | 180.0° |
| N2 | C7 | C12 | C17 | 0.5° | 0.0° |
| C7 | N2 | C6 | N1 | 179.4° | 180.0° |
| C7 | N2 | C6 | N5 | 0.2° | 0.0° |
| C7 | C12 | C13 | C17 | 179.6° | 179.9° |
| C7 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C7 | N2 | C6 | 0.4° | 0.0° |
| C7 | C12 | C17 | N5 | 0.4° | 0.1° |
| C7 | C12 | C17 | C16 | 179.5° | 179.7° |
| C7 | C12 | C13 | H1 | 0.3° | 0.1° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | BR | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C12 | C17 | N5 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.2° |
| C13 | C14 | BR | C15 | 179.5° | 179.7° |
| C14 | C13 | C12 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | H2 | 179.6° | 179.7° |
| N2 | C6 | N1 | C4 | 129.7° | 180.0° |
| N2 | C6 | N1 | N5 | 179.6° | 180.0° |
| N2 | C6 | N1 | C5 | 47.5° | 0.0° |
| N2 | C6 | N5 | C17 | 0.0° | 0.0° |
| BR | C14 | C15 | C16 | 179.9° | 180.0° |
| BR | C14 | C13 | H1 | 0.2° | 0.1° |
| BR | C14 | C15 | H2 | 0.1° | 0.0° |
| C12 | C17 | N5 | C6 | 0.1° | 0.0° |
| C12 | C17 | N5 | C16 | 179.9° | 179.8° |
| C12 | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | C12 | C13 | H1 | 179.9° | 180.0° |
| C12 | C17 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.7° | 179.8° |
| C14 | C15 | C16 | H3 | 179.8° | 180.0° |
| C4 | N1 | C6 | C5 | 177.2° | 180.0° |
| C4 | N1 | C6 | N5 | 50.7° | 0.0° |
| C4 | N1 | C5 | H11 | 180.0° | 90.0° |
| C4 | N1 | C5 | H12 | 60.0° | 30.0° |
| C4 | N1 | C5 | H13 | 60.0° | 150.0° |
| N1 | C4 | H14 | H15 | 124.7° | 120.0° |
| N1 | C4 | C3 | H16 | 63.8° | 60.0° |
| N1 | C4 | C3 | H17 | 55.9° | 60.1° |
| N1 | C6 | N5 | C17 | 179.5° | 180.0° |
| C6 | N1 | C5 | H11 | 2.8° | 90.0° |
| C6 | N1 | C5 | H12 | 122.8° | 150.0° |
| C6 | N1 | C5 | H13 | 117.2° | 30.0° |
| C6 | N1 | C4 | H14 | 41.7° | 150.0° |
| C6 | N1 | C4 | H15 | 165.1° | 30.0° |
| N5 | C6 | N1 | C5 | 132.1° | 180.0° |
| C6 | N5 | C17 | C16 | 179.8° | 179.7° |
| N1 | C5 | H11 | H12 | 120.0° | 120.0° |
| N1 | C5 | H11 | H13 | 120.0° | 120.0° |
| N1 | C5 | H12 | H13 | 120.0° | 120.0° |
| C5 | N1 | C4 | H14 | 141.1° | 30.0° |
| C5 | N1 | C4 | H15 | 17.8° | 150.0° |
| N5 | C17 | C16 | C15 | 179.9° | 180.0° |
| N5 | C17 | C16 | H3 | 0.1° | 0.0° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 179.7° | 180.0° |
| H2 | C15 | C16 | H3 | 0.2° | 0.0° |
| H4 | C9 | C10 | H6 | 114.9° | 180.0° |
| H4 | C9 | C10 | H7 | 4.6° | 60.0° |
| H5 | C9 | C10 | H6 | 124.6° | 60.0° |
| H5 | C9 | C10 | H7 | 115.8° | 180.0° |
| H8 | C8 | H9 | H10 | 119.9° | 120.0° |
| H11 | C5 | H12 | H13 | 120.0° | 120.0° |
| H14 | C4 | C3 | H16 | 177.9° | 180.0° |
| H14 | C4 | C3 | H17 | 62.4° | 60.0° |
| H15 | C4 | C3 | H16 | 54.6° | 60.0° |
| H15 | C4 | C3 | H17 | 174.2° | 180.0° |
| H16 | C3 | C2 | H18 | 128.5° | 180.0° |
| H16 | C3 | C2 | H19 | 6.4° | 60.1° |
| H17 | C3 | C2 | H18 | 111.8° | 60.0° |
| H17 | C3 | C2 | H19 | 126.1° | 180.0° |
| H21 | C1 | H22 | H23 | 120.0° | 120.0° |
| H24 | C | H25 | H26 | 120.0° | 120.0° |
