ZB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N4 | sing | 1.47Å | 1.45Å | |
| N2 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| N3 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N6 | sing | 1.47Å | 1.45Å | |
| N6 | C15 | sing | 1.40Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| CL2 | C17 | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.73Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 128.6° | 122.8° |
| C1 | N1 | C2 | 118.6° | 121.0° |
| N1 | C1 | H11 | 115.7° | 118.6° |
| C1 | N2 | C4 | 113.2° | 120.7° |
| N2 | C1 | H11 | 115.7° | 118.6° |
| N1 | C2 | N4 | 116.1° | 120.8° |
| N1 | C2 | C3 | 118.3° | 118.3° |
| C7 | N4 | C2 | 120.8° | 111.0° |
| C7 | N4 | C8 | 116.2° | 111.0° |
| N4 | C7 | H4 | 109.5° | 109.5° |
| N4 | C7 | H5 | 109.4° | 109.5° |
| N4 | C7 | H6 | 109.5° | 109.5° |
| N2 | C4 | C3 | 124.7° | 118.6° |
| N2 | C4 | N3 | 126.8° | 134.3° |
| N4 | C2 | C3 | 125.6° | 120.8° |
| C2 | N4 | C8 | 122.8° | 111.0° |
| C2 | C3 | C4 | 116.6° | 118.6° |
| C2 | C3 | C5 | 137.3° | 135.1° |
| N4 | C8 | C9 | 112.8° | 109.5° |
| N4 | C8 | C12 | 110.8° | 109.5° |
| N4 | C8 | H7 | 107.9° | 109.4° |
| C3 | C4 | N3 | 108.5° | 107.2° |
| C4 | C3 | C5 | 106.1° | 106.2° |
| C4 | N3 | C6 | 108.3° | 110.0° |
| C4 | N3 | H1 | 125.9° | 125.0° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C9 | C8 | C12 | 110.9° | 109.3° |
| C9 | C8 | H7 | 107.1° | 109.5° |
| C8 | C9 | H20 | 109.1° | 109.5° |
| C8 | C9 | H21 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.1° | 109.3° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C9 | C10 | H9 | 109.3° | 109.5° |
| C10 | C9 | H20 | 109.1° | 109.4° |
| C10 | C9 | H21 | 109.1° | 109.4° |
| C3 | C5 | C6 | 107.1° | 106.8° |
| C3 | C5 | H2 | 126.4° | 126.6° |
| C8 | C12 | N5 | 108.0° | 108.8° |
| C12 | C8 | H7 | 107.0° | 109.5° |
| C8 | C12 | H14 | 109.9° | 109.5° |
| C8 | C12 | H15 | 109.8° | 109.6° |
| N3 | C6 | C5 | 110.1° | 109.8° |
| C6 | N3 | H1 | 125.9° | 125.0° |
| N3 | C6 | H3 | 125.0° | 125.1° |
| C10 | C11 | N5 | 108.6° | 108.8° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C11 | C10 | H9 | 109.3° | 109.5° |
| C10 | C11 | H12 | 109.7° | 109.6° |
| C10 | C11 | H13 | 109.7° | 109.5° |
| C12 | N5 | C11 | 112.9° | 118.7° |
| C12 | N5 | C13 | 123.1° | 120.7° |
| N5 | C12 | H14 | 109.8° | 109.5° |
| N5 | C12 | H15 | 109.8° | 109.6° |
| C6 | C5 | H2 | 126.4° | 126.6° |
| C5 | C6 | H3 | 125.0° | 125.1° |
| C11 | N5 | C13 | 123.5° | 120.6° |
| N5 | C11 | H12 | 109.7° | 109.6° |
| N5 | C11 | H13 | 109.7° | 109.6° |
| N5 | C13 | O1 | 121.6° | 120.0° |
| N5 | C13 | C14 | 118.1° | 120.0° |
| O1 | C13 | C14 | 120.2° | 120.0° |
| C13 | C14 | N6 | 111.1° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | C14 | H17 | 109.1° | 109.5° |
| C14 | N6 | C15 | 124.3° | 120.0° |
| N6 | C14 | H16 | 109.1° | 109.4° |
| N6 | C14 | H17 | 109.1° | 109.5° |
| C14 | N6 | H22 | 105.7° | 120.0° |
| N6 | C15 | C16 | 120.3° | 120.1° |
| N6 | C15 | C20 | 119.4° | 120.0° |
| C15 | N6 | H22 | 105.6° | 120.1° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C16 | C15 | C20 | 120.2° | 119.9° |
| C15 | C16 | H18 | 120.7° | 120.1° |
| C16 | C17 | CL2 | 119.2° | 120.0° |
| C16 | C17 | C18 | 122.7° | 120.0° |
| C17 | C16 | H18 | 120.6° | 120.0° |
| C15 | C20 | C19 | 118.7° | 119.9° |
| C15 | C20 | H10 | 120.7° | 120.0° |
| CL2 | C17 | C18 | 118.1° | 120.0° |
| C17 | C18 | C19 | 116.9° | 120.1° |
| C17 | C18 | H19 | 121.5° | 119.9° |
| C20 | C19 | C18 | 122.7° | 120.1° |
| C20 | C19 | CL1 | 118.8° | 120.0° |
| C19 | C20 | H10 | 120.6° | 120.1° |
| C18 | C19 | CL1 | 118.5° | 119.9° |
| C19 | C18 | H19 | 121.5° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.6° |
| H12 | C11 | H13 | 109.5° | 109.7° |
| H14 | C12 | H15 | 109.5° | 109.7° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | H11 | 180.0° | 180.0° |
| N1 | C1 | N2 | C4 | 1.2° | 0.1° |
| C1 | N1 | C2 | N4 | 179.6° | 180.0° |
| C1 | N1 | C2 | C3 | 0.3° | 0.0° |
| N2 | C1 | N1 | C2 | 1.0° | 0.0° |
| C1 | N2 | C4 | C3 | 0.1° | 0.0° |
| C1 | N2 | C4 | N3 | 179.2° | 180.0° |
| N1 | C2 | N4 | C7 | 17.4° | 124.0° |
| N1 | C2 | N4 | C3 | 179.3° | 180.0° |
| N1 | C2 | N4 | C8 | 158.6° | 0.0° |
| N1 | C2 | C3 | C4 | 1.1° | 0.0° |
| N1 | C2 | C3 | C5 | 179.1° | 179.9° |
| C2 | N1 | C1 | H11 | 179.0° | 180.0° |
| C7 | N4 | C2 | C8 | 176.0° | 124.0° |
| C7 | N4 | C2 | C3 | 161.9° | 56.0° |
| C7 | N4 | C8 | C9 | 46.6° | 56.1° |
| C7 | N4 | C8 | C12 | 78.5° | 176.0° |
| N4 | C7 | H4 | H5 | 120.0° | 120.0° |
| N4 | C7 | H4 | H6 | 120.0° | 120.0° |
| N4 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | N4 | C8 | H7 | 164.7° | 63.9° |
| N2 | C4 | C3 | C2 | 1.0° | 0.0° |
| N2 | C4 | C3 | N3 | 179.4° | 180.0° |
| N2 | C4 | C3 | C5 | 179.2° | 179.9° |
| N2 | C4 | N3 | C6 | 179.4° | 179.9° |
| N2 | C4 | N3 | H1 | 0.6° | 0.0° |
| C4 | N2 | C1 | H11 | 178.8° | 180.0° |
| N4 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | N4 | C8 | C9 | 129.6° | 179.9° |
| N4 | C2 | C3 | C5 | 0.2° | 0.1° |
| C2 | N4 | C8 | C12 | 105.4° | 60.0° |
| C2 | N4 | C7 | H4 | 180.0° | 60.0° |
| C2 | N4 | C7 | H5 | 60.0° | 179.9° |
| C2 | N4 | C7 | H6 | 60.0° | 60.0° |
| C2 | N4 | C8 | H7 | 11.5° | 60.1° |
| C3 | C2 | N4 | C8 | 22.1° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | N3 | 179.6° | 180.0° |
| C2 | C3 | C5 | C6 | 179.4° | 179.9° |
| C2 | C3 | C5 | H2 | 0.6° | 0.1° |
| N4 | C8 | C9 | C12 | 125.0° | 120.0° |
| N4 | C8 | C9 | H7 | 118.5° | 120.0° |
| N4 | C8 | C9 | C10 | 178.4° | 178.6° |
| N4 | C8 | C12 | H7 | 117.4° | 120.0° |
| N4 | C8 | C12 | N5 | 178.0° | 174.7° |
| C8 | N4 | C7 | H4 | 3.8° | 64.0° |
| C8 | N4 | C7 | H5 | 123.8° | 56.1° |
| C8 | N4 | C7 | H6 | 116.2° | 176.0° |
| N4 | C8 | C12 | H14 | 58.2° | 65.6° |
| N4 | C8 | C12 | H15 | 62.3° | 54.8° |
| N4 | C8 | C9 | H20 | 58.1° | 61.4° |
| N4 | C8 | C9 | H21 | 61.4° | 58.6° |
| C3 | C4 | N3 | C6 | 0.0° | 0.1° |
| C4 | C3 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | N3 | H1 | 180.0° | 180.0° |
| C4 | C3 | C5 | H2 | 179.6° | 180.0° |
| N3 | C4 | C3 | C5 | 0.2° | 0.1° |
| C4 | N3 | C6 | H1 | 180.0° | 180.0° |
| C4 | N3 | C6 | C5 | 0.3° | 0.0° |
| C4 | N3 | C6 | H3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H20 | 120.2° | 120.0° |
| C8 | C9 | C10 | H21 | 120.3° | 120.0° |
| C9 | C8 | C12 | H7 | 116.5° | 120.0° |
| C8 | C9 | C10 | C11 | 53.9° | 61.3° |
| C9 | C8 | C12 | N5 | 55.9° | 54.7° |
| C8 | C9 | C10 | H8 | 174.0° | 58.6° |
| C8 | C9 | C10 | H9 | 66.2° | 178.7° |
| C9 | C8 | C12 | H14 | 175.7° | 174.4° |
| C9 | C8 | C12 | H15 | 63.8° | 65.1° |
| C8 | C9 | H20 | H21 | 119.3° | 120.0° |
| C10 | C9 | C8 | C12 | 53.4° | 61.4° |
| C9 | C10 | C11 | H8 | 120.1° | 119.9° |
| C9 | C10 | C11 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | N5 | 57.5° | 54.6° |
| C10 | C9 | C8 | H7 | 63.1° | 58.6° |
| C9 | C10 | H8 | H9 | 119.7° | 120.1° |
| C9 | C10 | C11 | H12 | 62.4° | 65.2° |
| C9 | C10 | C11 | H13 | 177.4° | 174.4° |
| C10 | C9 | H20 | H21 | 119.3° | 119.9° |
| C3 | C5 | C6 | N3 | 0.4° | 0.0° |
| C3 | C5 | C6 | H2 | 180.0° | 180.0° |
| C3 | C5 | C6 | H3 | 179.6° | 180.0° |
| C8 | C12 | N5 | H14 | 119.8° | 119.7° |
| C8 | C12 | N5 | H15 | 119.7° | 119.9° |
| C8 | C12 | N5 | C11 | 62.5° | 53.6° |
| C8 | C12 | N5 | C13 | 109.4° | 126.4° |
| C8 | C12 | H14 | H15 | 120.7° | 120.4° |
| C12 | C8 | C9 | H20 | 66.9° | 58.6° |
| C12 | C8 | C9 | H21 | 173.6° | 178.6° |
| N3 | C6 | C5 | H3 | 180.0° | 180.0° |
| N3 | C6 | C5 | H2 | 179.5° | 180.0° |
| C10 | C11 | N5 | C12 | 64.0° | 53.6° |
| C10 | C11 | N5 | H12 | 119.9° | 119.8° |
| C10 | C11 | N5 | H13 | 119.9° | 119.7° |
| C10 | C11 | N5 | C13 | 108.0° | 126.4° |
| C11 | C10 | H8 | H9 | 119.7° | 120.1° |
| C10 | C11 | H12 | H13 | 120.3° | 120.3° |
| C11 | C10 | C9 | H20 | 66.3° | 58.7° |
| C11 | C10 | C9 | H21 | 174.2° | 178.6° |
| C12 | N5 | C11 | C13 | 172.0° | 180.0° |
| C12 | N5 | C13 | O1 | 4.3° | 0.0° |
| C12 | N5 | C13 | C14 | 178.9° | 180.0° |
| N5 | C12 | C8 | H7 | 60.6° | 65.3° |
| C12 | N5 | C11 | H12 | 55.9° | 66.2° |
| C12 | N5 | C11 | H13 | 176.1° | 173.4° |
| N5 | C12 | H14 | H15 | 120.7° | 120.3° |
| C5 | C6 | N3 | H1 | 179.7° | 180.0° |
| C11 | N5 | C13 | O1 | 166.9° | 180.0° |
| C11 | N5 | C13 | C14 | 10.0° | 0.0° |
| N5 | C11 | C10 | H8 | 177.6° | 65.3° |
| N5 | C11 | C10 | H9 | 62.6° | 174.6° |
| N5 | C11 | H12 | H13 | 120.4° | 120.4° |
| C11 | N5 | C12 | H14 | 177.7° | 173.4° |
| C11 | N5 | C12 | H15 | 57.2° | 66.2° |
| N5 | C13 | O1 | C14 | 176.8° | 180.0° |
| N5 | C13 | C14 | N6 | 178.8° | 179.9° |
| C13 | N5 | C11 | H12 | 132.2° | 113.8° |
| C13 | N5 | C11 | H13 | 11.9° | 6.6° |
| C13 | N5 | C12 | H14 | 10.4° | 6.6° |
| C13 | N5 | C12 | H15 | 130.8° | 113.8° |
| N5 | C13 | C14 | H16 | 60.9° | 60.0° |
| N5 | C13 | C14 | H17 | 58.6° | 60.0° |
| O1 | C13 | C14 | N6 | 1.9° | 0.0° |
| O1 | C13 | C14 | H16 | 122.2° | 120.0° |
| O1 | C13 | C14 | H17 | 118.3° | 120.0° |
| C13 | C14 | N6 | H16 | 120.2° | 120.0° |
| C13 | C14 | N6 | H17 | 120.2° | 120.1° |
| C13 | C14 | N6 | C15 | 75.5° | 180.0° |
| C13 | C14 | H16 | H17 | 119.3° | 120.0° |
| C13 | C14 | N6 | H22 | 162.5° | 0.0° |
| C14 | N6 | C15 | H22 | 122.1° | 180.0° |
| C14 | N6 | C15 | C16 | 6.2° | 0.3° |
| C14 | N6 | C15 | C20 | 172.4° | 179.9° |
| N6 | C14 | H16 | H17 | 119.3° | 120.0° |
| N6 | C15 | C16 | C20 | 178.6° | 179.7° |
| N6 | C15 | C16 | C17 | 179.6° | 179.7° |
| N6 | C15 | C20 | C19 | 179.8° | 179.7° |
| N6 | C15 | C20 | H10 | 0.2° | 0.3° |
| C15 | N6 | C14 | H16 | 44.7° | 60.0° |
| C15 | N6 | C14 | H17 | 164.3° | 59.9° |
| N6 | C15 | C16 | H18 | 0.4° | 0.2° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL2 | 179.2° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C20 | C19 | 1.2° | 0.0° |
| C16 | C15 | C20 | H10 | 178.8° | 180.0° |
| C16 | C15 | N6 | H22 | 128.2° | 179.7° |
| C17 | C16 | C15 | C20 | 1.0° | 0.0° |
| C16 | C17 | CL2 | C18 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H19 | 179.5° | 180.0° |
| C15 | C20 | C19 | H10 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 1.0° | 0.0° |
| C15 | C20 | C19 | CL1 | 179.5° | 180.0° |
| C20 | C15 | C16 | H18 | 179.0° | 180.0° |
| C20 | C15 | N6 | H22 | 50.4° | 0.0° |
| CL2 | C17 | C18 | C19 | 179.4° | 180.0° |
| CL2 | C17 | C16 | H18 | 0.8° | 0.0° |
| CL2 | C17 | C18 | H19 | 0.6° | 0.1° |
| C17 | C18 | C19 | C20 | 0.7° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 179.8° | 180.0° |
| C18 | C17 | C16 | H18 | 179.3° | 180.0° |
| C20 | C19 | C18 | CL1 | 179.5° | 179.9° |
| C20 | C19 | C18 | H19 | 179.3° | 180.0° |
| C18 | C19 | C20 | H10 | 179.0° | 180.0° |
| CL1 | C19 | C20 | H10 | 0.5° | 0.1° |
| CL1 | C19 | C18 | H19 | 0.2° | 0.0° |
| H1 | N3 | C6 | H3 | 0.3° | 0.0° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | C12 | H14 | 59.2° | 54.4° |
| H7 | C8 | C12 | H15 | 179.7° | 174.9° |
| H7 | C8 | C9 | H20 | 176.7° | 178.6° |
| H7 | C8 | C9 | H21 | 57.1° | 61.4° |
| H8 | C10 | C11 | H12 | 57.7° | 174.9° |
| H8 | C10 | C11 | H13 | 62.5° | 54.5° |
| H8 | C10 | C9 | H20 | 53.8° | 178.6° |
| H8 | C10 | C9 | H21 | 65.7° | 61.5° |
| H9 | C10 | C11 | H12 | 177.5° | 54.7° |
| H9 | C10 | C11 | H13 | 57.3° | 65.7° |
| H9 | C10 | C9 | H20 | 173.6° | 61.3° |
| H9 | C10 | C9 | H21 | 54.1° | 58.7° |
| H16 | C14 | N6 | H22 | 77.3° | 120.0° |
| H17 | C14 | N6 | H22 | 42.3° | 120.0° |
