A1CZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.39Å | |
| N3 | C6 | sing | 1.39Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C14 | sing | 1.49Å | 1.47Å | |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C16 | sing | 1.46Å | 1.46Å | |
| N6 | C17 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 124.2° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C1 | N1 | H4 | 105.6° | 120.0° |
| N1 | C2 | N2 | 117.2° | 119.2° |
| N1 | C2 | N7 | 118.0° | 119.1° |
| C2 | N1 | H4 | 105.7° | 120.1° |
| C2 | N2 | C3 | 115.8° | 120.9° |
| N2 | C2 | N7 | 124.8° | 121.7° |
| N2 | C3 | C4 | 123.7° | 119.2° |
| N2 | C3 | H5 | 118.1° | 120.4° |
| C3 | C4 | C5 | 116.6° | 118.5° |
| C4 | C3 | H5 | 118.2° | 120.4° |
| C3 | C4 | H6 | 121.7° | 120.7° |
| C4 | C5 | N3 | 120.0° | 120.5° |
| C4 | C5 | N7 | 121.2° | 119.1° |
| C5 | C4 | H6 | 121.7° | 120.8° |
| C5 | N3 | C6 | 131.9° | 120.0° |
| N3 | C5 | N7 | 118.9° | 120.5° |
| C5 | N3 | H7 | 114.1° | 120.0° |
| N3 | C6 | C7 | 124.5° | 119.6° |
| N3 | C6 | N4 | 113.6° | 119.5° |
| C6 | N3 | H7 | 114.0° | 120.0° |
| C6 | C7 | C8 | 119.1° | 119.1° |
| C7 | C6 | N4 | 121.9° | 120.9° |
| C6 | C7 | H8 | 120.4° | 120.4° |
| C7 | C8 | O1 | 124.0° | 120.8° |
| C7 | C8 | C12 | 118.8° | 118.3° |
| C8 | C7 | H8 | 120.5° | 120.5° |
| C8 | O1 | C9 | 121.5° | 117.0° |
| O1 | C8 | C12 | 117.2° | 120.9° |
| O1 | C9 | C10 | 107.6° | 109.5° |
| O1 | C9 | C11 | 108.3° | 109.5° |
| O1 | C9 | H9 | 110.0° | 109.5° |
| C10 | C9 | C11 | 112.4° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C11 | C9 | H9 | 109.3° | 109.5° |
| C9 | C11 | H13 | 109.5° | 109.4° |
| C9 | C11 | H14 | 109.5° | 109.5° |
| C9 | C11 | H15 | 109.4° | 109.5° |
| C8 | C12 | C13 | 118.2° | 119.1° |
| C8 | C12 | C14 | 121.9° | 120.5° |
| C12 | C13 | N4 | 123.0° | 120.7° |
| C13 | C12 | C14 | 119.9° | 120.5° |
| C12 | C13 | H16 | 118.5° | 119.7° |
| C13 | N4 | C6 | 119.0° | 121.8° |
| N4 | C13 | H16 | 118.5° | 119.6° |
| C12 | C14 | C15 | 132.1° | 126.2° |
| C12 | C14 | C17 | 124.7° | 126.2° |
| C14 | C15 | N5 | 112.1° | 108.1° |
| C15 | C14 | C17 | 103.2° | 107.6° |
| C14 | C15 | H17 | 123.9° | 125.9° |
| C15 | N5 | N6 | 105.3° | 108.5° |
| N5 | C15 | H17 | 123.9° | 125.9° |
| N5 | N6 | C16 | 121.1° | 125.9° |
| N5 | N6 | C17 | 111.4° | 108.2° |
| C16 | N6 | C17 | 127.5° | 125.9° |
| N6 | C16 | H18 | 109.5° | 109.5° |
| N6 | C16 | H19 | 109.5° | 109.5° |
| N6 | C16 | H20 | 109.5° | 109.5° |
| N6 | C17 | C14 | 108.0° | 107.6° |
| N6 | C17 | H21 | 126.0° | 126.2° |
| C5 | N7 | C2 | 118.0° | 120.5° |
| C14 | C17 | H21 | 126.0° | 126.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.4° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H20 | 109.4° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 122.0° | 180.0° |
| C1 | N1 | C2 | N2 | 175.1° | 0.0° |
| C1 | N1 | C2 | N7 | 5.9° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| N1 | C2 | N2 | N7 | 179.0° | 179.7° |
| N1 | C2 | N2 | C3 | 179.3° | 180.0° |
| N1 | C2 | N7 | C5 | 179.5° | 179.8° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N2 | C3 | C4 | 0.9° | 0.0° |
| N2 | C2 | N7 | C5 | 1.6° | 0.5° |
| N2 | C2 | N1 | H4 | 62.9° | 180.0° |
| C2 | N2 | C3 | H5 | 179.1° | 180.0° |
| N2 | C3 | C4 | H5 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N2 | C2 | N7 | 1.7° | 0.3° |
| N2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | N3 | 179.8° | 180.0° |
| C3 | C4 | C5 | N7 | 0.1° | 0.3° |
| C4 | C5 | N3 | N7 | 179.7° | 179.7° |
| C4 | C5 | N3 | C6 | 176.2° | 174.8° |
| C4 | C5 | N7 | C2 | 0.6° | 0.5° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | N3 | H7 | 3.8° | 5.2° |
| C5 | N3 | C6 | H7 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 0.3° | 174.8° |
| N3 | C5 | N7 | C2 | 179.1° | 179.7° |
| C5 | N3 | C6 | N4 | 179.6° | 5.0° |
| N3 | C5 | C4 | H6 | 0.2° | 0.1° |
| N3 | C6 | C7 | N4 | 179.9° | 179.8° |
| N3 | C6 | C7 | C8 | 179.6° | 179.9° |
| N3 | C6 | N4 | C13 | 179.8° | 179.8° |
| C6 | N3 | C5 | N7 | 3.5° | 5.0° |
| N3 | C6 | C7 | H8 | 0.4° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | O1 | 178.6° | 180.0° |
| C6 | C7 | C8 | C12 | 0.3° | 0.1° |
| C7 | C6 | N4 | C13 | 0.2° | 0.5° |
| C7 | C6 | N3 | H7 | 179.7° | 5.2° |
| C7 | C8 | O1 | C12 | 178.3° | 179.9° |
| C7 | C8 | O1 | C9 | 0.6° | 4.2° |
| C7 | C8 | C12 | C13 | 1.3° | 0.1° |
| C7 | C8 | C12 | C14 | 178.5° | 180.0° |
| C8 | C7 | C6 | N4 | 0.5° | 0.2° |
| C8 | O1 | C9 | C10 | 156.6° | 83.5° |
| C8 | O1 | C9 | C11 | 81.7° | 156.5° |
| O1 | C8 | C12 | C13 | 179.7° | 180.0° |
| O1 | C8 | C12 | C14 | 3.1° | 0.0° |
| O1 | C8 | C7 | H8 | 1.4° | 0.0° |
| C8 | O1 | C9 | H9 | 37.7° | 36.6° |
| O1 | C9 | C10 | C11 | 119.1° | 120.0° |
| O1 | C9 | C10 | H9 | 119.4° | 120.0° |
| O1 | C9 | C11 | H9 | 119.8° | 120.0° |
| C9 | O1 | C8 | C12 | 177.7° | 175.9° |
| O1 | C9 | C10 | H10 | 180.0° | 180.0° |
| O1 | C9 | C10 | H11 | 60.0° | 60.0° |
| O1 | C9 | C10 | H12 | 60.0° | 60.0° |
| O1 | C9 | C11 | H13 | 180.0° | 60.0° |
| O1 | C9 | C11 | H14 | 60.0° | 180.0° |
| O1 | C9 | C11 | H15 | 60.0° | 60.0° |
| C10 | C9 | C11 | H9 | 121.5° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.1° |
| C10 | C9 | C11 | H13 | 61.3° | 180.0° |
| C10 | C9 | C11 | H14 | 178.7° | 60.0° |
| C10 | C9 | C11 | H15 | 58.7° | 60.0° |
| C11 | C9 | C10 | H10 | 60.9° | 60.0° |
| C11 | C9 | C10 | H11 | 59.1° | 180.0° |
| C11 | C9 | C10 | H12 | 179.1° | 60.0° |
| C9 | C11 | H13 | H14 | 120.0° | 120.0° |
| C9 | C11 | H13 | H15 | 120.0° | 120.0° |
| C9 | C11 | H14 | H15 | 120.0° | 120.0° |
| C8 | C12 | C13 | C14 | 177.2° | 180.0° |
| C8 | C12 | C13 | N4 | 1.6° | 0.2° |
| C8 | C12 | C14 | C15 | 6.7° | 50.0° |
| C8 | C12 | C14 | C17 | 172.4° | 129.7° |
| C12 | C8 | C7 | H8 | 179.7° | 180.0° |
| C8 | C12 | C13 | H16 | 178.4° | 180.0° |
| C12 | C13 | N4 | H16 | 180.0° | 179.8° |
| C13 | C12 | C14 | C15 | 170.4° | 130.0° |
| C12 | C13 | N4 | C6 | 0.8° | 0.5° |
| C13 | C12 | C14 | C17 | 10.4° | 50.3° |
| N4 | C13 | C12 | C14 | 178.9° | 179.8° |
| C12 | C14 | C15 | C17 | 179.3° | 179.8° |
| C12 | C14 | C15 | N5 | 180.0° | 180.0° |
| C12 | C14 | C17 | N6 | 179.8° | 179.9° |
| C14 | C12 | C13 | H16 | 1.1° | 0.0° |
| C12 | C14 | C15 | H17 | 0.0° | 0.0° |
| C12 | C14 | C17 | H21 | 0.2° | 0.0° |
| C14 | C15 | N5 | H17 | 180.0° | 180.0° |
| C14 | C15 | N5 | N6 | 0.3° | 0.1° |
| C15 | C14 | C17 | N6 | 0.9° | 0.4° |
| C15 | C14 | C17 | H21 | 179.2° | 179.8° |
| C15 | N5 | N6 | C16 | 179.5° | 180.0° |
| C15 | N5 | N6 | C17 | 0.3° | 0.3° |
| N5 | C15 | C14 | C17 | 0.7° | 0.2° |
| N5 | N6 | C16 | C17 | 179.1° | 179.6° |
| N5 | N6 | C17 | C14 | 0.8° | 0.4° |
| N6 | N5 | C15 | H17 | 179.7° | 179.9° |
| N5 | N6 | C16 | H18 | 0.0° | 89.9° |
| N5 | N6 | C16 | H19 | 120.0° | 150.1° |
| N5 | N6 | C16 | H20 | 120.0° | 30.1° |
| N5 | N6 | C17 | H21 | 179.3° | 179.7° |
| C16 | N6 | C17 | C14 | 179.9° | 179.9° |
| N6 | C16 | H18 | H19 | 120.0° | 120.0° |
| N6 | C16 | H18 | H20 | 120.0° | 120.1° |
| N6 | C16 | H19 | H20 | 120.0° | 120.0° |
| C16 | N6 | C17 | H21 | 0.1° | 0.0° |
| N6 | C17 | C14 | H21 | 180.0° | 179.9° |
| C17 | N6 | C16 | H18 | 179.0° | 89.7° |
| C17 | N6 | C16 | H19 | 60.9° | 30.3° |
| C17 | N6 | C16 | H20 | 59.1° | 150.3° |
| N7 | C5 | C4 | H6 | 179.9° | 179.8° |
| N7 | C5 | N3 | H7 | 176.5° | 175.0° |
| N7 | C2 | N1 | H4 | 116.1° | 0.3° |
| N4 | C6 | N3 | H7 | 0.4° | 175.0° |
| N4 | C6 | C7 | H8 | 179.5° | 179.7° |
| C6 | N4 | C13 | H16 | 179.2° | 179.7° |
| C17 | C14 | C15 | H17 | 179.3° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | N1 | H4 | 58.0° | 0.0° |
| H2 | C1 | N1 | H4 | 62.0° | 120.0° |
| H3 | C1 | N1 | H4 | 178.0° | 120.0° |
| H5 | C3 | C4 | H6 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 60.6° | 60.0° |
| H9 | C9 | C10 | H11 | 179.4° | 60.0° |
| H9 | C9 | C10 | H12 | 59.4° | 180.0° |
| H9 | C9 | C11 | H13 | 60.2° | 60.0° |
| H9 | C9 | C11 | H14 | 59.9° | 60.0° |
| H9 | C9 | C11 | H15 | 179.8° | 180.0° |
| H10 | C10 | H11 | H12 | 120.0° | 119.9° |
| H13 | C11 | H14 | H15 | 120.0° | 120.1° |
| H18 | C16 | H19 | H20 | 120.0° | 119.9° |
