SZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C8 | sing | 1.53Å | 1.52Å | |
| C17 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C18 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C7 | sing | 1.38Å | 1.40Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C18 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| N5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.48Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C14 | N2 | trip | 1.14Å | 1.14Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N | C7 | 118.4° | 111.0° |
| C16 | N | C8 | 116.6° | 111.0° |
| N | C16 | H12 | 109.5° | 109.5° |
| N | C16 | H13 | 109.5° | 109.4° |
| N | C16 | H14 | 109.5° | 109.5° |
| C13 | C12 | N1 | 112.5° | 109.5° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C13 | C12 | H6 | 108.7° | 109.5° |
| C13 | C12 | H7 | 108.7° | 109.5° |
| C12 | C13 | H8 | 108.8° | 109.5° |
| C12 | C13 | H9 | 108.8° | 109.5° |
| C12 | N1 | C15 | 113.7° | 111.0° |
| C12 | N1 | C11 | 111.6° | 111.0° |
| N1 | C12 | H6 | 108.7° | 109.4° |
| N1 | C12 | H7 | 108.7° | 109.5° |
| N1 | C15 | C8 | 109.5° | 109.5° |
| C15 | N1 | C11 | 109.2° | 111.2° |
| N1 | C15 | H10 | 109.4° | 109.5° |
| N1 | C15 | H11 | 109.5° | 109.5° |
| C15 | C8 | N | 111.9° | 109.5° |
| C15 | C8 | C9 | 111.0° | 109.3° |
| C8 | C15 | H10 | 109.5° | 109.5° |
| C8 | C15 | H11 | 109.5° | 109.4° |
| C15 | C8 | H18 | 106.0° | 109.6° |
| N4 | C17 | N3 | 129.1° | 122.6° |
| C17 | N4 | C18 | 112.9° | 120.9° |
| N4 | C17 | H15 | 115.5° | 118.7° |
| C17 | N3 | C7 | 117.2° | 120.9° |
| N3 | C17 | H15 | 115.5° | 118.7° |
| N4 | C18 | N5 | 123.4° | 133.1° |
| N4 | C18 | C6 | 125.7° | 118.5° |
| N3 | C7 | N | 115.8° | 120.7° |
| N3 | C7 | C6 | 120.2° | 118.5° |
| C7 | N | C8 | 123.3° | 111.0° |
| N | C7 | C6 | 123.7° | 120.7° |
| N | C8 | C9 | 114.7° | 109.5° |
| N | C8 | H18 | 106.5° | 109.5° |
| N5 | C18 | C6 | 110.9° | 108.4° |
| C18 | N5 | C4 | 108.8° | 110.4° |
| C18 | N5 | H22 | 125.6° | 124.8° |
| C18 | C6 | C7 | 114.8° | 118.7° |
| C18 | C6 | C5 | 104.5° | 106.6° |
| C7 | C6 | C5 | 140.7° | 134.7° |
| N5 | C4 | C3 | 129.0° | 132.3° |
| N5 | C4 | C5 | 109.4° | 108.3° |
| C4 | N5 | H22 | 125.6° | 124.8° |
| C6 | C5 | C4 | 106.4° | 106.3° |
| C6 | C5 | C2 | 134.9° | 133.7° |
| C3 | C4 | C5 | 121.6° | 119.4° |
| C4 | C3 | C | 117.7° | 120.1° |
| C4 | C3 | H17 | 121.2° | 120.0° |
| C4 | C5 | C2 | 118.7° | 120.0° |
| C3 | C | CL | 119.1° | 119.7° |
| C3 | C | C1 | 121.7° | 120.5° |
| C | C3 | H17 | 121.1° | 119.9° |
| C5 | C2 | C1 | 120.2° | 119.8° |
| C5 | C2 | H16 | 119.9° | 120.1° |
| C13 | C14 | N2 | 177.9° | 180.0° |
| C14 | C13 | H8 | 108.9° | 109.5° |
| C14 | C13 | H9 | 108.8° | 109.5° |
| N1 | C11 | C10 | 111.1° | 109.6° |
| N1 | C11 | H4 | 109.1° | 109.4° |
| N1 | C11 | H5 | 109.1° | 109.5° |
| CL | C | C1 | 119.1° | 119.8° |
| C | C1 | C2 | 120.2° | 120.3° |
| C | C1 | H1 | 119.9° | 119.9° |
| C2 | C1 | H1 | 119.9° | 119.8° |
| C1 | C2 | H16 | 119.9° | 120.1° |
| C8 | C9 | C10 | 110.4° | 109.2° |
| C9 | C8 | H18 | 106.0° | 109.5° |
| C8 | C9 | H19 | 109.2° | 109.5° |
| C8 | C9 | H20 | 109.2° | 109.5° |
| C11 | C10 | C9 | 110.9° | 109.3° |
| C11 | C10 | H2 | 109.1° | 109.5° |
| C11 | C10 | H3 | 109.1° | 109.5° |
| C10 | C11 | H4 | 109.1° | 109.5° |
| C10 | C11 | H5 | 109.1° | 109.5° |
| C9 | C10 | H2 | 109.1° | 109.5° |
| C9 | C10 | H3 | 109.1° | 109.4° |
| C10 | C9 | H19 | 109.3° | 109.5° |
| C10 | C9 | H20 | 109.3° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N | C8 | C15 | 73.5° | 66.0° |
| C16 | N | C7 | N3 | 15.0° | 57.0° |
| C16 | N | C7 | C8 | 164.7° | 124.0° |
| C16 | N | C7 | C6 | 158.5° | 123.0° |
| C16 | N | C8 | C9 | 54.1° | 53.8° |
| N | C16 | H12 | H13 | 120.0° | 120.0° |
| N | C16 | H12 | H14 | 120.0° | 120.0° |
| N | C16 | H13 | H14 | 120.0° | 119.9° |
| C16 | N | C8 | H18 | 171.0° | 173.8° |
| C13 | C12 | N1 | H6 | 120.5° | 120.0° |
| C13 | C12 | N1 | H7 | 120.5° | 120.0° |
| C13 | C12 | N1 | C15 | 177.5° | 170.0° |
| C12 | C13 | C14 | H8 | 120.4° | 120.0° |
| C12 | C13 | C14 | H9 | 120.4° | 120.0° |
| C13 | C12 | N1 | C11 | 58.4° | 65.8° |
| C12 | C13 | C14 | N2 | 36.8° | 83.1° |
| C13 | C12 | H6 | H7 | 118.7° | 120.0° |
| C12 | C13 | H8 | H9 | 118.8° | 120.0° |
| C12 | N1 | C15 | C11 | 125.4° | 124.1° |
| C12 | N1 | C15 | C8 | 170.6° | 174.2° |
| N1 | C12 | C13 | C14 | 63.7° | 180.0° |
| C12 | N1 | C11 | C10 | 170.5° | 174.1° |
| C12 | N1 | C11 | H4 | 69.2° | 54.1° |
| C12 | N1 | C11 | H5 | 50.2° | 65.8° |
| N1 | C12 | H6 | H7 | 118.6° | 120.0° |
| N1 | C12 | C13 | H8 | 56.7° | 60.0° |
| N1 | C12 | C13 | H9 | 175.9° | 60.0° |
| C12 | N1 | C15 | H10 | 50.6° | 65.8° |
| C12 | N1 | C15 | H11 | 69.4° | 54.1° |
| N1 | C15 | C8 | H10 | 120.0° | 120.1° |
| N1 | C15 | C8 | H11 | 120.0° | 120.0° |
| N1 | C15 | C8 | N | 171.0° | 179.1° |
| N1 | C15 | C8 | C9 | 59.4° | 59.2° |
| C15 | N1 | C11 | C10 | 62.9° | 61.7° |
| C15 | N1 | C11 | H4 | 57.4° | 178.2° |
| C15 | N1 | C11 | H5 | 176.8° | 58.3° |
| C15 | N1 | C12 | H6 | 57.1° | 50.0° |
| C15 | N1 | C12 | H7 | 62.0° | 70.0° |
| N1 | C15 | H10 | H11 | 120.0° | 120.0° |
| N1 | C15 | C8 | H18 | 55.2° | 60.8° |
| C15 | C8 | N | C7 | 121.5° | 170.0° |
| C15 | C8 | N | C9 | 127.6° | 119.8° |
| C15 | C8 | N | H18 | 115.5° | 120.1° |
| C8 | C15 | N1 | C11 | 64.0° | 61.7° |
| C15 | C8 | C9 | H18 | 114.7° | 120.0° |
| C15 | C8 | C9 | C10 | 52.2° | 57.6° |
| C8 | C15 | H10 | H11 | 120.0° | 119.9° |
| C15 | C8 | C9 | H19 | 172.4° | 62.3° |
| C15 | C8 | C9 | H20 | 67.9° | 177.6° |
| N4 | C17 | N3 | H15 | 180.0° | 179.9° |
| N4 | C17 | N3 | C7 | 1.3° | 0.1° |
| C17 | N4 | C18 | N5 | 179.3° | 179.9° |
| C17 | N4 | C18 | C6 | 0.4° | 0.0° |
| N3 | C17 | N4 | C18 | 2.5° | 0.1° |
| C17 | N3 | C7 | N | 171.7° | 179.9° |
| C17 | N3 | C7 | C6 | 2.0° | 0.1° |
| N4 | C18 | N5 | C6 | 179.1° | 179.9° |
| N4 | C18 | C6 | C7 | 2.4° | 0.1° |
| N4 | C18 | N5 | C4 | 179.7° | 180.0° |
| N4 | C18 | C6 | C5 | 179.7° | 180.0° |
| C18 | N4 | C17 | H15 | 177.5° | 180.0° |
| N4 | C18 | N5 | H22 | 0.3° | 0.1° |
| N3 | C7 | N | C6 | 173.5° | 180.0° |
| N3 | C7 | N | C8 | 149.8° | 67.0° |
| N3 | C7 | C6 | C18 | 3.6° | 0.0° |
| N3 | C7 | C6 | C5 | 179.7° | 179.9° |
| C7 | N3 | C17 | H15 | 178.7° | 180.0° |
| N | C7 | C6 | C18 | 169.6° | 180.0° |
| N | C7 | C6 | C5 | 7.1° | 0.1° |
| C7 | N | C8 | C9 | 110.9° | 70.2° |
| C7 | N | C16 | H12 | 180.0° | 64.9° |
| C7 | N | C16 | H13 | 60.0° | 175.0° |
| C7 | N | C16 | H14 | 60.0° | 55.1° |
| C7 | N | C8 | H18 | 6.0° | 49.9° |
| C8 | N | C7 | C6 | 36.7° | 113.0° |
| N | C8 | C9 | H18 | 117.2° | 120.0° |
| N | C8 | C9 | C10 | 179.7° | 177.6° |
| N | C8 | C15 | H10 | 51.0° | 59.1° |
| N | C8 | C15 | H11 | 69.0° | 60.9° |
| C8 | N | C16 | H12 | 14.3° | 171.1° |
| C8 | N | C16 | H13 | 105.8° | 51.0° |
| C8 | N | C16 | H14 | 134.3° | 68.9° |
| N | C8 | C9 | H19 | 59.5° | 57.6° |
| N | C8 | C9 | H20 | 60.2° | 62.5° |
| N5 | C18 | C6 | C7 | 176.6° | 180.0° |
| C18 | N5 | C4 | H22 | 180.0° | 179.9° |
| N5 | C18 | C6 | C5 | 1.3° | 0.1° |
| C18 | N5 | C4 | C3 | 177.3° | 180.0° |
| C18 | N5 | C4 | C5 | 0.3° | 0.1° |
| C18 | C6 | C7 | C5 | 176.7° | 179.9° |
| C6 | C18 | N5 | C4 | 0.6° | 0.1° |
| C18 | C6 | C5 | C4 | 1.4° | 0.1° |
| C18 | C6 | C5 | C2 | 179.7° | 180.0° |
| C6 | C18 | N5 | H22 | 179.4° | 180.0° |
| C7 | C6 | C5 | C4 | 175.5° | 179.9° |
| C7 | C6 | C5 | C2 | 2.8° | 0.1° |
| N5 | C4 | C5 | C6 | 1.1° | 0.0° |
| N5 | C4 | C3 | C5 | 177.4° | 179.9° |
| N5 | C4 | C3 | C | 177.7° | 180.0° |
| N5 | C4 | C5 | C2 | 179.7° | 180.0° |
| N5 | C4 | C3 | H17 | 2.4° | 0.1° |
| C6 | C5 | C4 | C3 | 176.8° | 179.9° |
| C6 | C5 | C4 | C2 | 178.6° | 180.0° |
| C6 | C5 | C2 | C1 | 176.7° | 180.0° |
| C6 | C5 | C2 | H16 | 3.3° | 0.0° |
| C4 | C3 | C | H17 | 180.0° | 179.9° |
| C3 | C4 | C5 | C2 | 1.9° | 0.0° |
| C4 | C3 | C | CL | 175.5° | 179.6° |
| C4 | C3 | C | C1 | 1.8° | 0.1° |
| C3 | C4 | N5 | H22 | 2.7° | 0.1° |
| C5 | C4 | C3 | C | 0.3° | 0.1° |
| C4 | C5 | C2 | C1 | 1.4° | 0.0° |
| C4 | C5 | C2 | H16 | 178.6° | 180.0° |
| C5 | C4 | C3 | H17 | 179.7° | 180.0° |
| C5 | C4 | N5 | H22 | 179.7° | 179.9° |
| C3 | C | CL | C1 | 177.4° | 179.7° |
| C3 | C | C1 | C2 | 2.2° | 0.0° |
| C3 | C | C1 | H1 | 177.7° | 180.0° |
| C5 | C2 | C1 | C | 0.6° | 0.0° |
| C5 | C2 | C1 | H16 | 180.0° | 180.0° |
| C5 | C2 | C1 | H1 | 179.4° | 179.9° |
| C14 | C13 | C12 | H6 | 56.7° | 60.0° |
| C14 | C13 | C12 | H7 | 175.9° | 60.0° |
| C14 | C13 | H8 | H9 | 118.8° | 120.0° |
| N1 | C11 | C10 | H4 | 120.3° | 120.0° |
| N1 | C11 | C10 | H5 | 120.3° | 120.1° |
| N1 | C11 | C10 | C9 | 56.0° | 59.1° |
| N1 | C11 | C10 | H2 | 176.2° | 179.1° |
| N1 | C11 | C10 | H3 | 64.2° | 60.7° |
| N1 | C11 | H4 | H5 | 119.2° | 119.9° |
| C11 | N1 | C12 | H6 | 178.9° | 174.2° |
| C11 | N1 | C12 | H7 | 62.0° | 54.2° |
| C11 | N1 | C15 | H10 | 176.0° | 58.3° |
| C11 | N1 | C15 | H11 | 56.0° | 178.3° |
| CL | C | C1 | C2 | 175.1° | 179.7° |
| CL | C | C1 | H1 | 4.9° | 0.3° |
| CL | C | C3 | H17 | 4.5° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | H16 | 179.4° | 180.0° |
| C1 | C | C3 | H17 | 178.2° | 180.0° |
| C8 | C9 | C10 | C11 | 50.2° | 57.6° |
| C8 | C9 | C10 | H19 | 120.2° | 119.9° |
| C8 | C9 | C10 | H20 | 120.1° | 119.9° |
| C8 | C9 | C10 | H2 | 170.5° | 177.6° |
| C8 | C9 | C10 | H3 | 70.0° | 62.3° |
| C9 | C8 | C15 | H10 | 179.4° | 60.9° |
| C9 | C8 | C15 | H11 | 60.6° | 179.2° |
| C8 | C9 | H19 | H20 | 119.6° | 120.1° |
| N2 | C14 | C13 | H8 | 83.6° | 36.9° |
| N2 | C14 | C13 | H9 | 157.2° | 156.8° |
| C11 | C10 | C9 | H2 | 120.2° | 120.0° |
| C11 | C10 | C9 | H3 | 120.2° | 119.9° |
| C11 | C10 | H2 | H3 | 119.3° | 120.1° |
| C10 | C11 | H4 | H5 | 119.2° | 120.0° |
| C11 | C10 | C9 | H19 | 170.4° | 62.3° |
| C11 | C10 | C9 | H20 | 69.9° | 177.5° |
| C9 | C10 | H2 | H3 | 119.4° | 120.0° |
| C9 | C10 | C11 | H4 | 64.3° | 179.1° |
| C9 | C10 | C11 | H5 | 176.3° | 60.9° |
| C10 | C9 | C8 | H18 | 62.4° | 62.4° |
| C10 | C9 | H19 | H20 | 119.6° | 120.2° |
| H1 | C1 | C2 | H16 | 0.6° | 0.1° |
| H2 | C10 | C11 | H4 | 55.9° | 60.9° |
| H2 | C10 | C11 | H5 | 63.5° | 59.1° |
| H2 | C10 | C9 | H19 | 69.4° | 57.6° |
| H2 | C10 | C9 | H20 | 50.3° | 62.5° |
| H3 | C10 | C11 | H4 | 175.5° | 59.3° |
| H3 | C10 | C11 | H5 | 56.0° | 179.2° |
| H3 | C10 | C9 | H19 | 50.2° | 177.7° |
| H3 | C10 | C9 | H20 | 169.9° | 57.6° |
| H6 | C12 | C13 | H8 | 177.1° | 60.0° |
| H6 | C12 | C13 | H9 | 63.6° | 180.0° |
| H7 | C12 | C13 | H8 | 63.7° | NaN° |
| H7 | C12 | C13 | H9 | 55.5° | 60.0° |
| H10 | C15 | C8 | H18 | 64.8° | 179.1° |
| H11 | C15 | C8 | H18 | 175.2° | 59.2° |
| H12 | C16 | H13 | H14 | 120.0° | 120.1° |
| H18 | C8 | C9 | H19 | 57.7° | 177.7° |
| H18 | C8 | C9 | H20 | 177.4° | 57.6° |
