A1CZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C16 | C14 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.47Å | |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C14 | C11 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C11 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.39Å | 1.37Å | |
| C8 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.39Å | |
| C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C9 | sing | 1.39Å | 1.40Å | |
| C9 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N6 | sing | 1.39Å | 1.34Å | |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C3 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| 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 | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N2 | 109.8° | 109.5° |
| C6 | C5 | C7 | 111.6° | 109.4° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C14 | C16 | C15 | 60.6° | 60.0° |
| C16 | C14 | C11 | 120.7° | 117.5° |
| C16 | C14 | C15 | 59.1° | 60.0° |
| C16 | C14 | H18 | 114.7° | 117.6° |
| C14 | C16 | H21 | 119.9° | 117.5° |
| C14 | C16 | H22 | 119.9° | 117.5° |
| C16 | C15 | C14 | 60.2° | 60.0° |
| C16 | C15 | H19 | 120.0° | 117.5° |
| C16 | C15 | H20 | 120.0° | 117.5° |
| C15 | C16 | H21 | 119.9° | 117.5° |
| C15 | C16 | H22 | 119.9° | 117.5° |
| N2 | C5 | C7 | 109.6° | 109.4° |
| C5 | N2 | C4 | 126.3° | 120.0° |
| C5 | N2 | H5 | 105.1° | 120.0° |
| N2 | C5 | H6 | 109.0° | 109.5° |
| C7 | C5 | H6 | 108.4° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C7 | H11 | 109.4° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| C11 | C14 | C15 | 121.6° | 117.5° |
| C14 | C11 | N4 | 118.5° | 119.1° |
| C14 | C11 | N5 | 118.9° | 119.1° |
| C11 | C14 | H18 | 114.8° | 115.5° |
| C15 | C14 | H18 | 114.7° | 117.6° |
| C14 | C15 | H19 | 120.0° | 117.6° |
| C14 | C15 | H20 | 120.0° | 117.4° |
| O1 | C2 | C3 | 120.5° | 120.0° |
| O1 | C2 | N1 | 121.7° | 120.0° |
| N4 | C11 | N5 | 122.6° | 121.9° |
| C11 | N4 | C10 | 119.4° | 120.9° |
| C11 | N5 | C12 | 119.0° | 120.9° |
| N4 | C10 | N3 | 118.5° | 120.4° |
| N4 | C10 | C13 | 121.1° | 119.1° |
| N2 | C4 | C8 | 121.4° | 120.9° |
| N2 | C4 | C3 | 120.4° | 120.9° |
| C4 | N2 | H5 | 105.1° | 120.0° |
| C4 | C8 | C9 | 119.2° | 119.1° |
| C8 | C4 | C3 | 118.2° | 118.2° |
| C4 | C8 | H13 | 120.4° | 120.5° |
| C8 | C9 | N3 | 124.4° | 119.5° |
| C8 | C9 | N7 | 121.9° | 121.0° |
| C9 | C8 | H13 | 120.4° | 120.4° |
| C4 | C3 | C2 | 120.8° | 120.5° |
| C4 | C3 | C17 | 118.2° | 118.9° |
| N5 | C12 | C13 | 121.2° | 119.1° |
| N5 | C12 | N6 | 117.4° | 120.5° |
| N3 | C10 | C13 | 120.4° | 120.5° |
| C10 | N3 | C9 | 131.5° | 120.0° |
| C10 | N3 | H14 | 114.3° | 120.0° |
| C10 | C13 | C12 | 116.7° | 118.3° |
| C10 | C13 | H17 | 121.7° | 120.8° |
| N3 | C9 | N7 | 113.6° | 119.5° |
| C9 | N3 | H14 | 114.2° | 120.0° |
| C9 | N7 | C17 | 119.2° | 122.0° |
| C13 | C12 | N6 | 121.4° | 120.4° |
| C12 | C13 | H17 | 121.7° | 120.9° |
| C12 | N6 | H15 | 109.5° | 120.0° |
| C12 | N6 | H16 | 109.4° | 120.0° |
| C2 | C3 | C17 | 120.9° | 120.6° |
| C3 | C2 | N1 | 117.8° | 119.9° |
| C3 | C17 | N7 | 123.3° | 120.7° |
| C3 | C17 | H23 | 118.4° | 119.7° |
| N7 | C17 | H23 | 118.3° | 119.6° |
| C2 | N1 | C1 | 122.3° | 120.0° |
| C2 | N1 | H4 | 118.8° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H4 | 118.9° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.4° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H15 | N6 | H16 | 109.5° | 120.0° |
| H19 | C15 | H20 | 109.4° | 115.5° |
| H21 | C16 | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N2 | C7 | 122.9° | 120.0° |
| C6 | C5 | N2 | H6 | 118.6° | 120.1° |
| C6 | C5 | C7 | H6 | 119.3° | 120.0° |
| C6 | C5 | N2 | C4 | 76.7° | 155.0° |
| C6 | C5 | N2 | H5 | 161.0° | 24.9° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 180.0° | 60.0° |
| C6 | C5 | C7 | H11 | 60.0° | 180.0° |
| C6 | C5 | C7 | H12 | 60.0° | 60.0° |
| C14 | C16 | C15 | H21 | 109.7° | 107.5° |
| C14 | C16 | C15 | H22 | 109.6° | 107.6° |
| C16 | C14 | C11 | C15 | 70.4° | 68.6° |
| C16 | C14 | C11 | H18 | 144.1° | 145.7° |
| C16 | C14 | C15 | H18 | 105.2° | 107.5° |
| C16 | C14 | C11 | N4 | 37.4° | 171.4° |
| C16 | C14 | C11 | N5 | 142.4° | 8.6° |
| C14 | C16 | C15 | H19 | 109.5° | 107.5° |
| C14 | C16 | C15 | H20 | 109.6° | 107.4° |
| C14 | C16 | H21 | H22 | 144.4° | 145.7° |
| C16 | C15 | H19 | H20 | 144.6° | 145.7° |
| C15 | C16 | H21 | H22 | 144.4° | 145.6° |
| N2 | C5 | C7 | H6 | 118.8° | 120.0° |
| C5 | N2 | C4 | H5 | 122.3° | 179.9° |
| C5 | N2 | C4 | C8 | 2.6° | 5.6° |
| C5 | N2 | C4 | C3 | 178.2° | 174.4° |
| N2 | C5 | C6 | H7 | 180.0° | 60.0° |
| N2 | C5 | C6 | H8 | 60.0° | 179.9° |
| N2 | C5 | C6 | H9 | 60.0° | 60.0° |
| N2 | C5 | C7 | H10 | 58.1° | 60.0° |
| N2 | C5 | C7 | H11 | 178.2° | 60.1° |
| N2 | C5 | C7 | H12 | 61.8° | 180.0° |
| C7 | C5 | N2 | C4 | 160.4° | 85.0° |
| C7 | C5 | N2 | H5 | 38.1° | 95.0° |
| C7 | C5 | C6 | H7 | 58.3° | 60.0° |
| C7 | C5 | C6 | H8 | 178.2° | 60.0° |
| C7 | C5 | C6 | H9 | 61.8° | 180.0° |
| C5 | C7 | H10 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H12 | 120.0° | 120.0° |
| C5 | C7 | H11 | H12 | 120.0° | 120.0° |
| C11 | C14 | C15 | H18 | 145.6° | 145.0° |
| C14 | C11 | N4 | N5 | 179.8° | 180.0° |
| C14 | C11 | N4 | C10 | 179.8° | 180.0° |
| C14 | C11 | N5 | C12 | 179.8° | 180.0° |
| C11 | C14 | C15 | H19 | 141.2° | 0.1° |
| C11 | C14 | C15 | H20 | 0.3° | 145.0° |
| C11 | C14 | C16 | H21 | 139.5° | 145.0° |
| C11 | C14 | C16 | H22 | 1.2° | 0.0° |
| C15 | C14 | C11 | N4 | 33.0° | 120.1° |
| C15 | C14 | C11 | N5 | 147.2° | 60.0° |
| C14 | C15 | H19 | H20 | 144.6° | 145.6° |
| O1 | C2 | C3 | C4 | 25.2° | 5.4° |
| O1 | C2 | C3 | N1 | 179.9° | 179.9° |
| O1 | C2 | C3 | C17 | 153.3° | 174.3° |
| O1 | C2 | N1 | C1 | 4.0° | 0.1° |
| O1 | C2 | N1 | H4 | 176.0° | 180.0° |
| N4 | C11 | N5 | C12 | 0.0° | 0.0° |
| C11 | N4 | C10 | N3 | 179.3° | 180.0° |
| C11 | N4 | C10 | C13 | 0.4° | 0.4° |
| N4 | C11 | C14 | H18 | 178.5° | 25.6° |
| N5 | C11 | N4 | C10 | 0.1° | 0.1° |
| C11 | N5 | C12 | C13 | 0.3° | 0.3° |
| C11 | N5 | C12 | N6 | 179.8° | 180.0° |
| N5 | C11 | C14 | H18 | 1.7° | 154.3° |
| N4 | C10 | N3 | C13 | 178.9° | 179.7° |
| N4 | C10 | N3 | C9 | 9.7° | 4.8° |
| N4 | C10 | C13 | C12 | 0.7° | 0.6° |
| N4 | C10 | N3 | H14 | 170.3° | 175.2° |
| N4 | C10 | C13 | H17 | 179.4° | 179.7° |
| N2 | C4 | C8 | C3 | 179.2° | 180.0° |
| N2 | C4 | C8 | C9 | 179.7° | 180.0° |
| N2 | C4 | C3 | C2 | 0.9° | 0.0° |
| N2 | C4 | C3 | C17 | 179.4° | 179.7° |
| C4 | N2 | C5 | H6 | 41.9° | 34.9° |
| N2 | C4 | C8 | H13 | 0.3° | 0.1° |
| C4 | C8 | C9 | H13 | 180.0° | 179.9° |
| C4 | C8 | C9 | N3 | 179.8° | 180.0° |
| C4 | C8 | C9 | N7 | 0.7° | 0.0° |
| C8 | C4 | C3 | C2 | 180.0° | 180.0° |
| C8 | C4 | C3 | C17 | 1.4° | 0.3° |
| C8 | C4 | N2 | H5 | 119.6° | 174.4° |
| C9 | C8 | C4 | C3 | 1.1° | 0.0° |
| C8 | C9 | N3 | C10 | 9.2° | 174.8° |
| C8 | C9 | N3 | N7 | 179.2° | 180.0° |
| C8 | C9 | N7 | C17 | 0.5° | 0.3° |
| C8 | C9 | N3 | H14 | 170.7° | 5.1° |
| C4 | C3 | C2 | C17 | 178.5° | 179.7° |
| C4 | C3 | C17 | N7 | 1.3° | 0.6° |
| C4 | C3 | C2 | N1 | 154.8° | 174.5° |
| C3 | C4 | N2 | H5 | 59.5° | 5.6° |
| C3 | C4 | C8 | H13 | 178.9° | 179.9° |
| C4 | C3 | C17 | H23 | 178.6° | 179.6° |
| N5 | C12 | C13 | C10 | 0.6° | 0.6° |
| N5 | C12 | C13 | N6 | 179.8° | 179.7° |
| N5 | C12 | N6 | H15 | 0.0° | 0.0° |
| N5 | C12 | N6 | H16 | 120.0° | 180.0° |
| N5 | C12 | C13 | H17 | 179.4° | 179.7° |
| C10 | N3 | C9 | H14 | 180.0° | 180.0° |
| C10 | N3 | C9 | N7 | 169.9° | 5.2° |
| N3 | C10 | C13 | C12 | 179.6° | 179.7° |
| N3 | C10 | C13 | H17 | 0.4° | 0.0° |
| C13 | C10 | N3 | C9 | 169.3° | 174.8° |
| C10 | C13 | C12 | H17 | 180.0° | 179.7° |
| C10 | C13 | C12 | N6 | 179.5° | 179.7° |
| C13 | C10 | N3 | H14 | 10.8° | 5.2° |
| N3 | C9 | N7 | C17 | 179.7° | 179.6° |
| N3 | C9 | C8 | H13 | 0.2° | 0.1° |
| C9 | N7 | C17 | C3 | 0.9° | 0.6° |
| N7 | C9 | C8 | H13 | 179.3° | 179.9° |
| N7 | C9 | N3 | H14 | 10.1° | 174.8° |
| C9 | N7 | C17 | H23 | 179.1° | 179.6° |
| C13 | C12 | N6 | H15 | 179.8° | 179.7° |
| C13 | C12 | N6 | H16 | 59.8° | 0.3° |
| C12 | N6 | H15 | H16 | 120.0° | 180.0° |
| N6 | C12 | C13 | H17 | 0.5° | 0.0° |
| C2 | C3 | C17 | N7 | 179.9° | 179.7° |
| C3 | C2 | N1 | C1 | 176.0° | 180.0° |
| C3 | C2 | N1 | H4 | 4.0° | 0.1° |
| C2 | C3 | C17 | H23 | 0.1° | 0.0° |
| C3 | C17 | N7 | H23 | 180.0° | 179.7° |
| C17 | C3 | C2 | N1 | 26.7° | 5.8° |
| C2 | N1 | C1 | H4 | 180.0° | 179.9° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | N1 | H4 | 0.0° | 120.0° |
| H2 | C1 | N1 | H4 | 120.0° | 0.0° |
| H3 | C1 | N1 | H4 | 120.0° | 120.0° |
| H5 | N2 | C5 | H6 | 80.4° | 145.0° |
| H6 | C5 | C6 | H7 | 61.0° | 180.0° |
| H6 | C5 | C6 | H8 | 58.9° | 60.0° |
| H6 | C5 | C6 | H9 | 178.9° | 60.0° |
| H6 | C5 | C7 | H10 | 60.7° | 180.0° |
| H6 | C5 | C7 | H11 | 59.3° | 60.0° |
| H6 | C5 | C7 | H12 | 179.3° | 60.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 119.9° |
| H18 | C14 | C15 | H19 | 4.4° | 144.9° |
| H18 | C14 | C15 | H20 | 145.3° | 0.0° |
| H18 | C14 | C16 | H21 | 4.6° | 0.0° |
| H18 | C14 | C16 | H22 | 145.3° | 145.0° |
| H19 | C15 | C16 | H21 | 0.1° | 145.0° |
| H19 | C15 | C16 | H22 | 140.8° | 0.0° |
| H20 | C15 | C16 | H21 | 140.8° | 0.1° |
| H20 | C15 | C16 | H22 | 0.1° | 145.0° |
