A1H0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.30Å | 1.32Å | |
| C1 | N1 | sing | 1.38Å | 1.32Å | |
| C1 | N3 | sing | 1.37Å | 1.32Å | |
| N3 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
| C4 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| O4 | C8 | sing | 1.43Å | 1.44Å | |
| O4 | C10 | sing | 1.43Å | 1.43Å | |
| C5 | C10 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | O2 | sing | 1.43Å | 1.41Å | |
| C10 | O5 | sing | 1.43Å | 1.40Å | |
| CL1 | C12 | sing | 1.80Å | 1.77Å | |
| O5 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N1 | 119.4° | 120.0° |
| N2 | C1 | N3 | 119.5° | 120.0° |
| C1 | N2 | H10 | 112.0° | 120.0° |
| N1 | C1 | N3 | 121.1° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N3 | C2 | 126.2° | 120.0° |
| C1 | N3 | H3 | 116.9° | 120.0° |
| N3 | C2 | C3 | 114.7° | 109.5° |
| C2 | N3 | H3 | 116.9° | 120.0° |
| N3 | C2 | H11 | 108.2° | 109.5° |
| N3 | C2 | H12 | 108.2° | 109.5° |
| C2 | C3 | N6 | 122.0° | 126.8° |
| C2 | C3 | C4 | 130.5° | 126.7° |
| C3 | C2 | H11 | 108.1° | 109.5° |
| C3 | C2 | H12 | 108.1° | 109.5° |
| N6 | C3 | C4 | 107.5° | 106.5° |
| C3 | N6 | N5 | 110.8° | 108.9° |
| C3 | C4 | N4 | 104.2° | 106.2° |
| C3 | C4 | H4 | 127.9° | 126.9° |
| N6 | N5 | N4 | 105.8° | 110.2° |
| C4 | N4 | N5 | 111.7° | 108.3° |
| C4 | N4 | C5 | 129.7° | 125.8° |
| N4 | C4 | H4 | 127.9° | 126.9° |
| N5 | N4 | C5 | 118.1° | 125.9° |
| N4 | C5 | C10 | 110.3° | 109.5° |
| N4 | C5 | C6 | 120.7° | 109.5° |
| N4 | C5 | H5 | 104.3° | 109.6° |
| O3 | C9 | C8 | 107.1° | 109.5° |
| O3 | C9 | H15 | 110.1° | 109.5° |
| O3 | C9 | H16 | 110.0° | 109.4° |
| C9 | O3 | H17 | 109.5° | 114.0° |
| C9 | C8 | O4 | 105.7° | 109.5° |
| C9 | C8 | C7 | 112.8° | 109.5° |
| C9 | C8 | H8 | 108.6° | 109.4° |
| C8 | C9 | H15 | 110.1° | 109.5° |
| C8 | C9 | H16 | 110.1° | 109.5° |
| C8 | O4 | C10 | 113.2° | 114.1° |
| O4 | C8 | C7 | 111.8° | 109.4° |
| O4 | C8 | H8 | 109.4° | 109.4° |
| O4 | C10 | C5 | 109.1° | 109.5° |
| O4 | C10 | O5 | 111.0° | 109.5° |
| O4 | C10 | H9 | 108.4° | 109.5° |
| C10 | C5 | C6 | 112.0° | 109.2° |
| C5 | C10 | O5 | 111.9° | 109.5° |
| C10 | C5 | H5 | 103.9° | 109.5° |
| C5 | C10 | H9 | 107.4° | 109.5° |
| C5 | C6 | O1 | 111.4° | 109.6° |
| C5 | C6 | C7 | 110.9° | 109.0° |
| C6 | C5 | H5 | 103.8° | 109.5° |
| C5 | C6 | H6 | 107.8° | 109.6° |
| O1 | C6 | C7 | 110.2° | 109.6° |
| O1 | C6 | H6 | 108.7° | 109.6° |
| C6 | O1 | H13 | 109.5° | 114.1° |
| C8 | C7 | C6 | 116.9° | 109.2° |
| C8 | C7 | O2 | 116.2° | 109.5° |
| C8 | C7 | H7 | 101.7° | 109.5° |
| C7 | C8 | H8 | 108.4° | 109.5° |
| C6 | C7 | O2 | 114.2° | 109.5° |
| C7 | C6 | H6 | 107.8° | 109.5° |
| C6 | C7 | H7 | 101.7° | 109.5° |
| O2 | C7 | H7 | 102.6° | 109.6° |
| C7 | O2 | H14 | 109.5° | 114.0° |
| C10 | O5 | C11 | 112.3° | 114.0° |
| O5 | C10 | H9 | 108.8° | 109.4° |
| CL1 | C12 | C11 | 111.8° | 109.5° |
| CL1 | C12 | H20 | 108.9° | 109.5° |
| CL1 | C12 | H21 | 108.9° | 109.4° |
| O5 | C11 | C12 | 109.8° | 109.5° |
| O5 | C11 | H18 | 109.4° | 109.4° |
| O5 | C11 | H19 | 109.4° | 109.4° |
| C12 | C11 | H18 | 109.4° | 109.5° |
| C12 | C11 | H19 | 109.4° | 109.5° |
| C11 | C12 | H20 | 108.9° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H11 | C2 | H12 | 109.4° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N1 | N3 | 177.9° | 180.0° |
| N2 | C1 | N3 | C2 | 173.4° | 180.0° |
| N2 | C1 | N1 | H1 | 177.9° | 180.0° |
| N2 | C1 | N1 | H2 | 2.1° | 0.2° |
| N2 | C1 | N3 | H3 | 6.6° | 0.0° |
| N1 | C1 | N3 | C2 | 4.5° | 0.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C1 | N3 | H3 | 175.5° | 180.0° |
| N1 | C1 | N2 | H10 | 177.9° | 180.0° |
| C1 | N3 | C2 | H3 | 180.0° | 180.0° |
| C1 | N3 | C2 | C3 | 90.8° | 180.0° |
| N3 | C1 | N1 | H1 | 0.0° | 0.0° |
| N3 | C1 | N1 | H2 | 180.0° | 179.7° |
| N3 | C1 | N2 | H10 | 0.0° | 0.1° |
| C1 | N3 | C2 | H11 | 148.4° | 60.0° |
| C1 | N3 | C2 | H12 | 29.9° | 60.0° |
| N3 | C2 | C3 | H11 | 120.8° | 120.0° |
| N3 | C2 | C3 | H12 | 120.8° | 120.0° |
| N3 | C2 | C3 | N6 | 54.8° | 84.9° |
| N3 | C2 | C3 | C4 | 123.9° | 95.0° |
| N3 | C2 | H11 | H12 | 117.6° | 120.0° |
| C2 | C3 | N6 | C4 | 178.9° | 179.9° |
| C2 | C3 | N6 | N5 | 179.3° | 179.8° |
| C2 | C3 | C4 | N4 | 178.1° | 180.0° |
| C3 | C2 | N3 | H3 | 89.2° | 0.0° |
| C2 | C3 | C4 | H4 | 1.9° | 0.3° |
| C3 | C2 | H11 | H12 | 117.6° | 120.0° |
| N6 | C3 | C4 | N4 | 0.7° | 0.0° |
| C3 | N6 | N5 | N4 | 1.3° | 0.4° |
| N6 | C3 | C4 | H4 | 179.3° | 179.7° |
| N6 | C3 | C2 | H11 | 175.5° | 155.0° |
| N6 | C3 | C2 | H12 | 66.1° | 35.1° |
| C4 | C3 | N6 | N5 | 0.4° | 0.3° |
| C3 | C4 | N4 | H4 | 180.0° | 179.7° |
| C3 | C4 | N4 | N5 | 1.6° | 0.2° |
| C3 | C4 | N4 | C5 | 173.2° | 179.8° |
| C4 | C3 | C2 | H11 | 3.1° | 25.0° |
| C4 | C3 | C2 | H12 | 115.3° | 145.0° |
| N6 | N5 | N4 | C4 | 1.9° | 0.4° |
| N6 | N5 | N4 | C5 | 174.6° | 179.6° |
| C4 | N4 | N5 | C5 | 172.7° | 180.0° |
| C4 | N4 | C5 | C10 | 80.2° | 35.0° |
| C4 | N4 | C5 | C6 | 53.0° | 84.7° |
| C4 | N4 | C5 | H5 | 168.9° | 155.2° |
| N5 | N4 | C5 | C10 | 91.0° | 145.0° |
| N5 | N4 | C5 | C6 | 135.8° | 95.3° |
| N5 | N4 | C4 | H4 | 178.4° | 179.9° |
| N5 | N4 | C5 | H5 | 19.9° | 24.8° |
| N4 | C5 | C10 | O4 | 77.1° | 62.3° |
| N4 | C5 | C10 | C6 | 137.4° | 119.9° |
| N4 | C5 | C10 | H5 | 111.2° | 120.2° |
| N4 | C5 | C6 | H5 | 116.2° | 120.2° |
| N4 | C5 | C6 | O1 | 38.2° | 57.0° |
| N4 | C5 | C6 | C7 | 84.8° | 62.9° |
| N4 | C5 | C10 | O5 | 159.6° | 177.7° |
| C5 | N4 | C4 | H4 | 6.8° | 0.0° |
| N4 | C5 | C6 | H6 | 157.5° | 177.2° |
| N4 | C5 | C10 | H9 | 40.2° | 57.7° |
| O3 | C9 | C8 | H15 | 119.6° | 120.1° |
| O3 | C9 | C8 | H16 | 119.6° | 119.9° |
| O3 | C9 | C8 | O4 | 71.7° | 65.0° |
| O3 | C9 | C8 | C7 | 165.8° | 175.1° |
| O3 | C9 | C8 | H8 | 45.6° | 55.0° |
| O3 | C9 | H15 | H16 | 121.1° | 119.9° |
| C9 | C8 | O4 | C7 | 123.1° | 120.0° |
| C9 | C8 | O4 | H8 | 116.8° | 120.0° |
| C9 | C8 | O4 | C10 | 176.7° | 178.9° |
| C9 | C8 | C7 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 160.3° | 177.6° |
| C9 | C8 | C7 | O2 | 60.0° | 62.5° |
| C9 | C8 | C7 | H7 | 50.5° | 57.7° |
| C8 | C9 | H15 | H16 | 121.1° | 120.0° |
| C8 | C9 | O3 | H17 | 180.0° | 180.0° |
| C8 | O4 | C10 | C5 | 63.7° | 61.1° |
| O4 | C8 | C7 | H8 | 120.7° | 120.0° |
| O4 | C8 | C7 | C6 | 41.3° | 57.6° |
| O4 | C8 | C7 | O2 | 179.0° | 177.5° |
| C8 | O4 | C10 | O5 | 60.1° | 58.9° |
| O4 | C8 | C7 | H7 | 68.5° | 62.3° |
| C8 | O4 | C10 | H9 | 179.6° | 178.9° |
| O4 | C8 | C9 | H15 | 47.9° | 175.0° |
| O4 | C8 | C9 | H16 | 168.7° | 55.0° |
| O4 | C10 | C5 | O5 | 123.3° | 120.0° |
| O4 | C10 | C5 | H9 | 117.3° | 120.0° |
| O4 | C10 | C5 | C6 | 60.3° | 57.6° |
| C10 | O4 | C8 | C7 | 53.6° | 61.1° |
| O4 | C10 | O5 | H9 | 119.2° | 120.0° |
| O4 | C10 | O5 | C11 | 78.8° | 70.0° |
| O4 | C10 | C5 | H5 | 171.7° | 177.4° |
| C10 | O4 | C8 | H8 | 66.5° | 58.9° |
| C10 | C5 | C6 | H5 | 111.4° | 119.9° |
| C10 | C5 | C6 | O1 | 170.7° | 176.9° |
| C10 | C5 | C6 | C7 | 47.6° | 57.0° |
| C5 | C10 | O5 | H9 | 118.6° | 120.0° |
| C5 | C10 | O5 | C11 | 159.0° | 170.0° |
| C10 | C5 | C6 | H6 | 70.1° | 62.8° |
| C5 | C6 | O1 | C7 | 123.5° | 119.6° |
| C5 | C6 | O1 | H6 | 118.6° | 120.2° |
| C5 | C6 | C7 | C8 | 38.8° | 57.0° |
| C5 | C6 | C7 | H6 | 117.7° | 119.8° |
| C5 | C6 | C7 | O2 | 179.3° | 176.8° |
| C6 | C5 | C10 | O5 | 63.0° | 62.4° |
| C5 | C6 | C7 | H7 | 71.0° | 62.9° |
| C6 | C5 | C10 | H9 | 177.6° | 177.6° |
| C5 | C6 | O1 | H13 | 180.0° | 180.0° |
| O1 | C6 | C7 | C8 | 162.6° | 176.9° |
| O1 | C6 | C7 | H6 | 118.5° | 120.2° |
| O1 | C6 | C7 | O2 | 56.9° | 63.2° |
| O1 | C6 | C5 | H5 | 77.9° | 63.2° |
| O1 | C6 | C7 | H7 | 52.8° | 57.0° |
| C8 | C7 | C6 | O2 | 140.5° | 119.9° |
| C8 | C7 | C6 | H7 | 109.8° | 119.9° |
| C8 | C7 | O2 | H7 | 110.0° | 120.1° |
| C8 | C7 | C6 | H6 | 78.9° | 62.9° |
| C8 | C7 | O2 | H14 | 180.0° | 60.1° |
| C7 | C8 | C9 | H15 | 74.6° | 55.0° |
| C7 | C8 | C9 | H16 | 46.2° | 65.0° |
| C6 | C7 | O2 | H7 | 109.2° | 120.2° |
| C7 | C6 | C5 | H5 | 159.0° | 176.9° |
| C6 | C7 | C8 | H8 | 79.4° | 62.4° |
| C7 | C6 | O1 | H13 | 56.5° | 60.4° |
| C6 | C7 | O2 | H14 | 39.2° | 179.7° |
| O2 | C7 | C6 | H6 | 61.6° | 57.0° |
| O2 | C7 | C8 | H8 | 60.2° | 57.5° |
| C10 | O5 | C11 | C12 | 109.2° | 180.0° |
| O5 | C10 | C5 | H5 | 48.3° | 57.5° |
| C10 | O5 | C11 | H18 | 130.7° | 60.0° |
| C10 | O5 | C11 | H19 | 10.8° | 60.0° |
| CL1 | C12 | C11 | O5 | 72.1° | 65.0° |
| CL1 | C12 | C11 | H20 | 120.4° | 120.0° |
| CL1 | C12 | C11 | H21 | 120.4° | 120.0° |
| CL1 | C12 | C11 | H18 | 167.8° | 54.9° |
| CL1 | C12 | C11 | H19 | 48.0° | 175.0° |
| CL1 | C12 | H20 | H21 | 119.0° | 119.9° |
| O5 | C11 | C12 | H18 | 120.1° | 119.9° |
| O5 | C11 | C12 | H19 | 120.1° | 120.0° |
| C11 | O5 | C10 | H9 | 40.4° | 50.0° |
| O5 | C11 | H18 | H19 | 119.9° | 119.9° |
| O5 | C11 | C12 | H20 | 167.5° | 175.0° |
| O5 | C11 | C12 | H21 | 48.3° | 55.0° |
| C12 | C11 | H18 | H19 | 119.8° | 120.1° |
| C11 | C12 | H20 | H21 | 118.9° | 120.0° |
| H3 | N3 | C2 | H11 | 31.6° | 120.0° |
| H3 | N3 | C2 | H12 | 150.1° | 120.0° |
| H5 | C5 | C6 | H6 | 41.3° | 57.0° |
| H5 | C5 | C10 | H9 | 71.1° | 62.5° |
| H6 | C6 | C7 | H7 | 171.3° | 177.2° |
| H6 | C6 | O1 | H13 | 61.4° | 59.8° |
| H7 | C7 | C8 | H8 | 170.8° | 177.7° |
| H7 | C7 | O2 | H14 | 70.0° | 60.1° |
| H8 | C8 | C9 | H15 | 165.2° | 65.1° |
| H8 | C8 | C9 | H16 | 74.0° | 175.0° |
| H15 | C9 | O3 | H17 | 60.4° | 59.9° |
| H16 | C9 | O3 | H17 | 60.4° | 60.1° |
| H18 | C11 | C12 | H20 | 47.5° | 65.1° |
| H18 | C11 | C12 | H21 | 71.8° | 174.9° |
| H19 | C11 | C12 | H20 | 72.4° | 55.0° |
| H19 | C11 | C12 | H21 | 168.3° | 65.0° |
