A1CX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| N6 | C16 | trip | 1.14Å | 1.15Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.38Å | 1.39Å | |
| C16 | C15 | sing | 1.43Å | 1.44Å | |
| C6 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| C15 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N5 | N4 | sing | 1.28Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C11 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.47Å | 1.44Å | |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 110.0° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.4° |
| C3 | C2 | C4 | 112.2° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C2 | C4 | C5 | 113.0° | 109.5° |
| C2 | C4 | N1 | 112.5° | 109.5° |
| C4 | C2 | H4 | 108.4° | 109.5° |
| C2 | C4 | H8 | 106.9° | 109.5° |
| N6 | C16 | C15 | 179.5° | 179.9° |
| C4 | C5 | O1 | 112.6° | 109.4° |
| C5 | C4 | N1 | 109.1° | 109.4° |
| C5 | C4 | H8 | 107.0° | 109.5° |
| C4 | C5 | H10 | 108.7° | 109.5° |
| C4 | C5 | H9 | 108.7° | 109.4° |
| O1 | C5 | H10 | 108.7° | 109.5° |
| O1 | C5 | H9 | 108.7° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 122.1° | 120.0° |
| N1 | C4 | H8 | 108.0° | 109.5° |
| C4 | N1 | H12 | 106.2° | 120.0° |
| N1 | C6 | C9 | 120.1° | 120.9° |
| N1 | C6 | N2 | 120.1° | 120.8° |
| C6 | N1 | H12 | 106.2° | 120.0° |
| C16 | C15 | N5 | 123.2° | 127.0° |
| C16 | C15 | C12 | 125.0° | 127.0° |
| C9 | C6 | N2 | 119.8° | 118.3° |
| C6 | C9 | C10 | 137.0° | 134.9° |
| C6 | C9 | C8 | 115.3° | 118.7° |
| C6 | N2 | C7 | 118.3° | 121.0° |
| C9 | C10 | C11 | 106.0° | 106.8° |
| C10 | C9 | C8 | 107.7° | 106.4° |
| C9 | C10 | H14 | 127.0° | 126.6° |
| C10 | C11 | C12 | 129.6° | 125.3° |
| C10 | C11 | N7 | 109.7° | 109.5° |
| C11 | C10 | H14 | 127.0° | 126.6° |
| N5 | C15 | C12 | 111.8° | 106.0° |
| C15 | N5 | N4 | 106.2° | 110.7° |
| C15 | C12 | C11 | 129.1° | 127.8° |
| C15 | C12 | C13 | 103.7° | 104.4° |
| C9 | C8 | N7 | 107.7° | 107.4° |
| C9 | C8 | N3 | 125.7° | 118.5° |
| N5 | N4 | C13 | 110.8° | 111.7° |
| N5 | N4 | C14 | 120.9° | 124.2° |
| N2 | C7 | N3 | 127.9° | 122.8° |
| N2 | C7 | H13 | 116.0° | 118.6° |
| C12 | C11 | N7 | 120.7° | 125.2° |
| C11 | C12 | C13 | 127.1° | 127.8° |
| C11 | N7 | C8 | 108.8° | 109.9° |
| C11 | N7 | H19 | 125.6° | 125.0° |
| C12 | C13 | N4 | 107.6° | 107.2° |
| C12 | C13 | H15 | 126.2° | 126.4° |
| N7 | C8 | N3 | 126.5° | 134.1° |
| C8 | N7 | H19 | 125.6° | 125.1° |
| C8 | N3 | C7 | 112.8° | 120.7° |
| C13 | N4 | C14 | 128.3° | 124.1° |
| N4 | C13 | H15 | 126.2° | 126.4° |
| N4 | C14 | H18 | 109.5° | 109.4° |
| N4 | C14 | H17 | 109.5° | 109.5° |
| N4 | C14 | H16 | 109.5° | 109.5° |
| N3 | C7 | H13 | 116.1° | 118.6° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H18 | C14 | H17 | 109.5° | 109.5° |
| H18 | C14 | H16 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.2° | 120.0° |
| C1 | C2 | C3 | H4 | 118.0° | 120.0° |
| C1 | C2 | C4 | H4 | 118.4° | 120.0° |
| C1 | C2 | C4 | C5 | 61.9° | 62.7° |
| C1 | C2 | C4 | N1 | 173.9° | 177.3° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | C4 | H8 | 55.5° | 57.3° |
| C3 | C2 | C4 | H4 | 119.9° | 120.0° |
| C3 | C2 | C4 | C5 | 176.4° | 177.3° |
| C3 | C2 | C4 | N1 | 52.2° | 57.4° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 66.0° |
| C3 | C2 | C1 | H1 | 60.0° | 174.1° |
| C3 | C2 | C1 | H2 | 60.0° | 54.0° |
| C3 | C2 | C4 | H8 | 66.2° | 62.6° |
| C2 | C4 | C5 | N1 | 125.9° | 120.0° |
| C2 | C4 | C5 | H8 | 117.4° | 120.1° |
| C2 | C4 | C5 | O1 | 174.8° | 54.9° |
| C2 | C4 | N1 | H8 | 117.8° | 120.1° |
| C2 | C4 | N1 | C6 | 126.7° | 155.0° |
| C4 | C2 | C3 | H5 | 57.9° | 180.0° |
| C4 | C2 | C3 | H7 | 62.2° | 60.0° |
| C4 | C2 | C3 | H6 | 177.9° | 59.9° |
| C4 | C2 | C1 | H3 | 56.5° | 54.0° |
| C4 | C2 | C1 | H1 | 176.5° | 65.9° |
| C4 | C2 | C1 | H2 | 63.5° | 174.0° |
| C2 | C4 | C5 | H10 | 54.4° | 65.1° |
| C2 | C4 | C5 | H9 | 64.7° | 174.9° |
| C2 | C4 | N1 | H12 | 5.0° | 24.9° |
| N6 | C16 | C15 | N5 | 50.6° | 116.0° |
| N6 | C16 | C15 | C12 | 129.0° | 64.2° |
| C4 | C5 | O1 | H10 | 120.5° | 120.0° |
| C4 | C5 | O1 | H9 | 120.5° | 119.9° |
| C5 | C4 | N1 | H8 | 116.0° | 120.0° |
| C5 | C4 | N1 | C6 | 107.0° | 85.0° |
| C5 | C4 | C2 | H4 | 56.5° | 57.3° |
| C4 | C5 | H10 | H9 | 118.6° | 120.0° |
| C5 | C4 | N1 | H12 | 131.2° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 48.9° | 65.0° |
| O1 | C5 | C4 | H8 | 67.8° | 175.0° |
| O1 | C5 | H10 | H9 | 118.6° | 120.1° |
| C4 | N1 | C6 | H12 | 121.7° | 179.9° |
| C4 | N1 | C6 | C9 | 168.1° | 180.0° |
| C4 | N1 | C6 | N2 | 10.1° | 0.0° |
| N1 | C4 | C2 | H4 | 67.6° | 62.7° |
| N1 | C4 | C5 | H10 | 71.6° | 174.9° |
| N1 | C4 | C5 | H9 | 169.4° | 54.9° |
| N1 | C6 | C9 | N2 | 178.2° | 180.0° |
| N1 | C6 | C9 | C10 | 0.2° | 0.0° |
| N1 | C6 | C9 | C8 | 178.6° | 180.0° |
| N1 | C6 | N2 | C7 | 179.7° | 180.0° |
| C6 | N1 | C4 | H8 | 8.9° | 34.9° |
| C16 | C15 | N5 | C12 | 179.7° | 179.8° |
| C16 | C15 | N5 | N4 | 178.9° | 180.0° |
| C16 | C15 | C12 | C11 | 2.8° | 0.0° |
| C16 | C15 | C12 | C13 | 178.8° | 179.8° |
| C6 | C9 | C10 | C8 | 178.9° | 180.0° |
| C6 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C6 | N2 | C7 | 1.5° | 0.0° |
| C6 | C9 | C8 | N7 | 179.6° | 180.0° |
| C6 | C9 | C8 | N3 | 1.0° | 0.0° |
| C6 | C9 | C10 | H14 | 0.4° | 0.0° |
| C9 | C6 | N1 | H12 | 70.2° | 0.0° |
| N2 | C6 | C9 | C10 | 178.4° | 180.0° |
| N2 | C6 | C9 | C8 | 0.4° | 0.0° |
| C6 | N2 | C7 | N3 | 1.4° | 0.1° |
| C6 | N2 | C7 | H13 | 178.5° | 180.0° |
| N2 | C6 | N1 | H12 | 111.6° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 178.2° | 180.0° |
| C9 | C10 | C11 | N7 | 0.1° | 0.0° |
| C10 | C9 | C8 | N7 | 1.2° | 0.0° |
| C10 | C9 | C8 | N3 | 179.8° | 180.0° |
| C10 | C11 | C12 | C15 | 21.1° | 40.3° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | N7 | 178.1° | 179.9° |
| C10 | C11 | C12 | C13 | 154.0° | 140.0° |
| C10 | C11 | N7 | C8 | 0.8° | 0.0° |
| C10 | C11 | N7 | H19 | 179.1° | 179.9° |
| N5 | C15 | C12 | C11 | 176.9° | 179.8° |
| N5 | C15 | C12 | C13 | 0.9° | 0.0° |
| C15 | N5 | N4 | C13 | 0.4° | 0.4° |
| C15 | N5 | N4 | C14 | 179.4° | 180.0° |
| C12 | C15 | N5 | N4 | 0.8° | 0.2° |
| C15 | C12 | C11 | C13 | 175.1° | 179.7° |
| C15 | C12 | C11 | N7 | 160.8° | 139.7° |
| C15 | C12 | C13 | N4 | 0.6° | 0.2° |
| C15 | C12 | C13 | H15 | 179.4° | 179.8° |
| C9 | C8 | N7 | C11 | 1.3° | 0.0° |
| C9 | C8 | N7 | N3 | 178.6° | 180.0° |
| C9 | C8 | N3 | C7 | 1.1° | 0.0° |
| C8 | C9 | C10 | H14 | 179.3° | 179.9° |
| C9 | C8 | N7 | H19 | 178.7° | 179.9° |
| N5 | N4 | C13 | C12 | 0.2° | 0.3° |
| N5 | N4 | C13 | C14 | 178.9° | 179.7° |
| N5 | N4 | C14 | H18 | 0.0° | 89.6° |
| N5 | N4 | C14 | H17 | 120.0° | 30.4° |
| N5 | N4 | C14 | H16 | 120.0° | 150.4° |
| N5 | N4 | C13 | H15 | 179.8° | 179.7° |
| N2 | C7 | N3 | C8 | 0.1° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| C12 | C11 | N7 | C8 | 177.6° | 180.0° |
| C11 | C12 | C13 | N4 | 176.7° | 180.0° |
| C12 | C11 | C10 | H14 | 1.8° | 0.0° |
| C11 | C12 | C13 | H15 | 3.3° | 0.0° |
| C12 | C11 | N7 | H19 | 2.4° | 0.1° |
| N7 | C11 | C12 | C13 | 24.1° | 40.0° |
| C11 | N7 | C8 | H19 | 180.0° | 179.9° |
| C11 | N7 | C8 | N3 | 179.9° | 180.0° |
| N7 | C11 | C10 | H14 | 179.9° | 179.9° |
| C12 | C13 | N4 | H15 | 180.0° | 180.0° |
| C12 | C13 | N4 | C14 | 178.7° | 180.0° |
| N7 | C8 | N3 | C7 | 179.5° | 180.0° |
| C8 | N3 | C7 | H13 | 179.8° | 180.0° |
| N3 | C8 | N7 | H19 | 0.1° | 0.1° |
| C13 | N4 | C14 | H18 | 178.8° | 90.1° |
| C13 | N4 | C14 | H17 | 61.2° | 150.0° |
| C13 | N4 | C14 | H16 | 58.8° | 29.9° |
| N4 | C14 | H18 | H17 | 120.0° | 120.0° |
| N4 | C14 | H18 | H16 | 120.0° | 120.0° |
| N4 | C14 | H17 | H16 | 120.0° | 120.0° |
| C14 | N4 | C13 | H15 | 1.3° | 0.0° |
| H5 | C3 | H7 | H6 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 61.9° | 59.9° |
| H7 | C3 | C2 | H4 | 178.0° | 60.0° |
| H6 | C3 | C2 | H4 | 58.1° | 180.0° |
| H18 | C14 | H17 | H16 | 120.0° | 120.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 61.9° | 174.0° |
| H1 | C1 | C2 | H4 | 58.1° | 54.1° |
| H2 | C1 | C2 | H4 | 178.1° | 66.0° |
| H4 | C2 | C4 | H8 | 173.9° | 177.3° |
| H8 | C4 | C5 | H10 | 171.8° | 55.0° |
| H8 | C4 | C5 | H9 | 52.7° | 65.0° |
| H8 | C4 | N1 | H12 | 112.8° | 145.0° |
| H10 | C5 | O1 | H11 | 59.6° | 60.0° |
| H9 | C5 | O1 | H11 | 59.5° | 60.1° |
