A1IIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.80Å | 1.78Å | |
| C5 | C4 | sing | 1.53Å | 1.47Å | |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O3 | C3 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | O2 | sing | 1.43Å | 1.41Å | |
| C3 | C6 | sing | 1.53Å | 1.52Å | |
| O5 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O4 | sing | 1.43Å | 1.43Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | N6 | sing | 1.29Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| N5 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C12 | doub | 1.30Å | 1.32Å | |
| N4 | C12 | sing | 1.37Å | 1.32Å | |
| N4 | C14 | sing | 1.47Å | 1.45Å | |
| C12 | N3 | sing | 1.37Å | 1.33Å | |
| C14 | C13 | sing | 1.54Å | 1.52Å | |
| N3 | C13 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C4 | 112.1° | 109.5° |
| CL1 | C5 | H5 | 108.8° | 109.5° |
| CL1 | C5 | H6 | 108.8° | 109.4° |
| C5 | C4 | O3 | 109.0° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C5 | C4 | H8 | 109.6° | 109.5° |
| C5 | C4 | H9 | 109.6° | 109.5° |
| C4 | O3 | C3 | 114.0° | 114.0° |
| O3 | C4 | H8 | 109.6° | 109.5° |
| O3 | C4 | H9 | 109.6° | 109.5° |
| O1 | C1 | C2 | 110.4° | 109.5° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| O1 | C1 | H2 | 109.2° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| O3 | C3 | O2 | 109.8° | 109.5° |
| O3 | C3 | C6 | 107.9° | 109.5° |
| O3 | C3 | H11 | 110.4° | 109.5° |
| C1 | C2 | O2 | 107.0° | 109.5° |
| C1 | C2 | C8 | 112.9° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | H12 | 108.7° | 109.5° |
| O2 | C2 | C8 | 110.1° | 109.4° |
| C2 | O2 | C3 | 112.4° | 114.1° |
| O2 | C2 | H12 | 109.6° | 109.5° |
| C2 | C8 | O5 | 106.9° | 109.5° |
| C2 | C8 | C7 | 112.0° | 109.2° |
| C8 | C2 | H12 | 108.5° | 109.5° |
| C2 | C8 | H13 | 109.2° | 109.5° |
| O2 | C3 | C6 | 109.6° | 109.4° |
| O2 | C3 | H11 | 110.3° | 109.5° |
| C3 | C6 | C7 | 110.6° | 109.1° |
| C3 | C6 | N1 | 112.9° | 109.5° |
| C3 | C6 | H7 | 106.9° | 109.6° |
| C6 | C3 | H11 | 108.8° | 109.4° |
| O5 | C8 | C7 | 109.0° | 109.5° |
| O5 | C8 | H13 | 110.6° | 109.5° |
| C8 | O5 | H14 | 109.5° | 114.0° |
| C8 | C7 | C6 | 112.5° | 109.0° |
| C8 | C7 | O4 | 109.7° | 109.6° |
| C8 | C7 | H4 | 107.5° | 109.6° |
| C7 | C8 | H13 | 109.2° | 109.6° |
| C6 | C7 | O4 | 110.7° | 109.5° |
| C7 | C6 | N1 | 111.8° | 109.5° |
| C6 | C7 | H4 | 107.4° | 109.5° |
| C7 | C6 | H7 | 106.8° | 109.5° |
| O4 | C7 | H4 | 108.8° | 109.6° |
| C7 | O4 | H10 | 109.5° | 113.9° |
| C6 | N1 | N6 | 116.8° | 125.9° |
| C6 | N1 | C9 | 131.9° | 125.8° |
| N1 | C6 | H7 | 107.4° | 109.5° |
| N6 | N1 | C9 | 111.3° | 108.3° |
| N1 | N6 | N5 | 106.5° | 110.2° |
| N1 | C9 | C10 | 104.5° | 106.2° |
| N1 | C9 | H15 | 127.7° | 127.0° |
| N6 | N5 | C10 | 109.8° | 108.9° |
| C9 | C10 | N5 | 107.8° | 106.4° |
| C9 | C10 | C11 | 130.9° | 126.8° |
| C10 | C9 | H15 | 127.7° | 126.8° |
| N5 | C10 | C11 | 121.3° | 126.8° |
| C10 | C11 | N2 | 111.1° | 109.5° |
| C10 | C11 | H16 | 109.0° | 109.5° |
| C10 | C11 | H17 | 109.0° | 109.5° |
| C11 | N2 | C12 | 123.0° | 120.0° |
| N2 | C11 | H16 | 109.1° | 109.5° |
| N2 | C11 | H17 | 109.0° | 109.5° |
| N2 | C12 | N4 | 124.3° | 123.6° |
| N2 | C12 | N3 | 125.7° | 123.6° |
| C12 | N4 | C14 | 110.6° | 109.1° |
| N4 | C12 | N3 | 110.0° | 112.8° |
| C12 | N4 | H23 | 124.7° | 125.5° |
| N4 | C14 | C13 | 102.5° | 104.6° |
| N4 | C14 | H21 | 111.2° | 110.6° |
| N4 | C14 | H22 | 111.2° | 110.4° |
| C14 | N4 | H23 | 124.7° | 125.4° |
| C12 | N3 | C13 | 110.8° | 109.1° |
| C12 | N3 | H18 | 124.6° | 125.5° |
| C14 | C13 | N3 | 103.1° | 104.5° |
| C14 | C13 | H19 | 111.0° | 110.4° |
| C14 | C13 | H20 | 111.1° | 110.5° |
| C13 | C14 | H21 | 111.2° | 110.4° |
| C13 | C14 | H22 | 111.2° | 110.4° |
| C13 | N3 | H18 | 124.6° | 125.5° |
| N3 | C13 | H19 | 111.0° | 110.4° |
| N3 | C13 | H20 | 111.0° | 110.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 110.4° |
| H21 | C14 | H22 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C4 | H5 | 120.4° | 120.0° |
| CL1 | C5 | C4 | H6 | 120.4° | 119.9° |
| CL1 | C5 | C4 | O3 | 55.8° | 65.0° |
| CL1 | C5 | H5 | H6 | 118.8° | 120.0° |
| CL1 | C5 | C4 | H8 | 175.7° | 175.0° |
| CL1 | C5 | C4 | H9 | 64.1° | 55.0° |
| C5 | C4 | O3 | H8 | 119.9° | 120.0° |
| C5 | C4 | O3 | H9 | 119.9° | 120.0° |
| C5 | C4 | O3 | C3 | 179.2° | 180.0° |
| C4 | C5 | H5 | H6 | 118.8° | 120.0° |
| C5 | C4 | H8 | H9 | 120.2° | 120.0° |
| C4 | O3 | C3 | O2 | 74.7° | 70.0° |
| C4 | O3 | C3 | C6 | 165.9° | 170.0° |
| O3 | C4 | C5 | H5 | 64.6° | 175.0° |
| O3 | C4 | C5 | H6 | 176.2° | 55.0° |
| O3 | C4 | H8 | H9 | 120.3° | 120.0° |
| C4 | O3 | C3 | H11 | 47.2° | 50.1° |
| O1 | C1 | C2 | H1 | 120.1° | 120.0° |
| O1 | C1 | C2 | H2 | 120.2° | 119.9° |
| O1 | C1 | C2 | O2 | 108.3° | 65.1° |
| O1 | C1 | C2 | C8 | 130.4° | 175.0° |
| O1 | C1 | H1 | H2 | 119.5° | 119.9° |
| O1 | C1 | C2 | H12 | 10.0° | 55.0° |
| O3 | C3 | O2 | C2 | 52.7° | 58.8° |
| O3 | C3 | O2 | C6 | 118.3° | 120.0° |
| O3 | C3 | O2 | H11 | 121.9° | 120.1° |
| O3 | C3 | C6 | H11 | 119.8° | 120.0° |
| O3 | C3 | C6 | C7 | 63.4° | 62.4° |
| O3 | C3 | C6 | N1 | 170.5° | 177.7° |
| O3 | C3 | C6 | H7 | 52.5° | 57.5° |
| C3 | O3 | C4 | H8 | 59.3° | 60.0° |
| C3 | O3 | C4 | H9 | 60.9° | 60.0° |
| C1 | C2 | O2 | C8 | 123.0° | 120.0° |
| C1 | C2 | O2 | H12 | 117.7° | 120.1° |
| C1 | C2 | C8 | H12 | 120.5° | 120.1° |
| C1 | C2 | O2 | C3 | 173.9° | 178.9° |
| C1 | C2 | C8 | O5 | 69.8° | 62.5° |
| C1 | C2 | C8 | C7 | 170.9° | 177.6° |
| C2 | C1 | H1 | H2 | 119.6° | 120.1° |
| C2 | C1 | O1 | H3 | 180.0° | 179.9° |
| C1 | C2 | C8 | H13 | 49.8° | 57.6° |
| O2 | C2 | C8 | H12 | 120.0° | 120.0° |
| C2 | O2 | C3 | C6 | 65.6° | 61.2° |
| O2 | C2 | C8 | O5 | 170.7° | 177.6° |
| O2 | C2 | C8 | C7 | 51.4° | 57.6° |
| O2 | C2 | C1 | H1 | 11.9° | 54.9° |
| O2 | C2 | C1 | H2 | 131.6° | 175.0° |
| C2 | O2 | C3 | H11 | 174.6° | 178.9° |
| O2 | C2 | C8 | H13 | 69.6° | 62.3° |
| C8 | C2 | O2 | C3 | 63.1° | 61.2° |
| C2 | C8 | O5 | C7 | 121.2° | 119.7° |
| C2 | C8 | O5 | H13 | 118.7° | 120.1° |
| C2 | C8 | C7 | H13 | 121.0° | 119.9° |
| C2 | C8 | C7 | C6 | 45.2° | 57.0° |
| C2 | C8 | C7 | O4 | 169.0° | 176.8° |
| C8 | C2 | C1 | H1 | 109.4° | 64.9° |
| C8 | C2 | C1 | H2 | 10.3° | 55.1° |
| C2 | C8 | C7 | H4 | 72.9° | 62.9° |
| C2 | C8 | O5 | H14 | 180.0° | 59.9° |
| O2 | C3 | C6 | H11 | 120.7° | 119.9° |
| O2 | C3 | C6 | C7 | 56.1° | 57.6° |
| O2 | C3 | C6 | N1 | 70.0° | 62.3° |
| O2 | C3 | C6 | H7 | 172.1° | 177.6° |
| C3 | O2 | C2 | H12 | 56.3° | 58.8° |
| C3 | C6 | C7 | C8 | 47.1° | 57.0° |
| C3 | C6 | C7 | N1 | 126.7° | 119.9° |
| C3 | C6 | C7 | H7 | 116.0° | 120.0° |
| C3 | C6 | C7 | O4 | 170.2° | 176.8° |
| C3 | C6 | N1 | H7 | 117.7° | 120.2° |
| C3 | C6 | N1 | N6 | 112.3° | 145.3° |
| C3 | C6 | N1 | C9 | 69.8° | 34.9° |
| C3 | C6 | C7 | H4 | 71.1° | 63.0° |
| O5 | C8 | C7 | H13 | 121.0° | 120.2° |
| O5 | C8 | C7 | C6 | 163.2° | 176.9° |
| O5 | C8 | C7 | O4 | 73.0° | 63.3° |
| O5 | C8 | C7 | H4 | 45.2° | 57.0° |
| O5 | C8 | C2 | H12 | 50.7° | 57.6° |
| C8 | C7 | C6 | O4 | 123.2° | 119.8° |
| C8 | C7 | C6 | H4 | 118.2° | 119.9° |
| C8 | C7 | O4 | H4 | 117.4° | 120.3° |
| C8 | C7 | C6 | N1 | 79.7° | 62.9° |
| C8 | C7 | C6 | H7 | 163.1° | 176.9° |
| C8 | C7 | O4 | H10 | 180.0° | 60.5° |
| C7 | C8 | C2 | H12 | 68.6° | 62.3° |
| C7 | C8 | O5 | H14 | 58.8° | 179.7° |
| C6 | C7 | O4 | H4 | 117.8° | 120.2° |
| C7 | C6 | N1 | H7 | 116.9° | 120.1° |
| C7 | C6 | N1 | N6 | 122.3° | 95.0° |
| C7 | C6 | N1 | C9 | 55.7° | 84.7° |
| C6 | C7 | O4 | H10 | 55.2° | 180.0° |
| C7 | C6 | C3 | H11 | 176.8° | 177.6° |
| C6 | C7 | C8 | H13 | 75.8° | 62.9° |
| O4 | C7 | C6 | N1 | 43.5° | 56.9° |
| O4 | C7 | C6 | H7 | 73.8° | 63.2° |
| O4 | C7 | C8 | H13 | 47.9° | 56.9° |
| C6 | N1 | N6 | C9 | 178.4° | 179.8° |
| C6 | N1 | N6 | N5 | 179.0° | 179.8° |
| C6 | N1 | C9 | C10 | 178.7° | 180.0° |
| N1 | C6 | C7 | H4 | 162.2° | 177.1° |
| N1 | C6 | C3 | H11 | 50.7° | 57.7° |
| C6 | N1 | C9 | H15 | 1.3° | 0.0° |
| N6 | N1 | C9 | C10 | 0.7° | 0.3° |
| N1 | N6 | N5 | C10 | 0.4° | 0.4° |
| N6 | N1 | C6 | H7 | 5.4° | 25.1° |
| N6 | N1 | C9 | H15 | 179.3° | 179.8° |
| C9 | N1 | N6 | N5 | 0.7° | 0.4° |
| N1 | C9 | C10 | H15 | 180.0° | 179.9° |
| N1 | C9 | C10 | N5 | 0.4° | 0.0° |
| N1 | C9 | C10 | C11 | 179.8° | 180.0° |
| C9 | N1 | C6 | H7 | 172.6° | 155.2° |
| N6 | N5 | C10 | C9 | 0.0° | 0.2° |
| N6 | N5 | C10 | C11 | 179.9° | 179.7° |
| C9 | C10 | N5 | C11 | 179.8° | 180.0° |
| C9 | C10 | C11 | N2 | 142.1° | 95.0° |
| C9 | C10 | C11 | H16 | 97.6° | 145.0° |
| C9 | C10 | C11 | H17 | 21.9° | 25.0° |
| N5 | C10 | C11 | N2 | 37.6° | 84.9° |
| N5 | C10 | C9 | H15 | 179.6° | 180.0° |
| N5 | C10 | C11 | H16 | 82.6° | 35.0° |
| N5 | C10 | C11 | H17 | 157.8° | 155.1° |
| C10 | C11 | N2 | H16 | 120.2° | 120.0° |
| C10 | C11 | N2 | H17 | 120.2° | 120.0° |
| C10 | C11 | N2 | C12 | 99.4° | 115.0° |
| C11 | C10 | C9 | H15 | 0.2° | 0.1° |
| C10 | C11 | H16 | H17 | 119.2° | 120.0° |
| C11 | N2 | C12 | N4 | 8.6° | 0.3° |
| C11 | N2 | C12 | N3 | 170.2° | 180.0° |
| N2 | C11 | H16 | H17 | 119.3° | 120.0° |
| N2 | C12 | N4 | N3 | 178.9° | 179.7° |
| N2 | C12 | N4 | C14 | 160.5° | 179.9° |
| N2 | C12 | N3 | C13 | 165.7° | 179.9° |
| C12 | N2 | C11 | H16 | 20.8° | 5.0° |
| C12 | N2 | C11 | H17 | 140.3° | 125.0° |
| N2 | C12 | N3 | H18 | 14.3° | 0.0° |
| N2 | C12 | N4 | H23 | 19.5° | 0.1° |
| C12 | N4 | C14 | H23 | 180.0° | 179.8° |
| C12 | N4 | C14 | C13 | 15.5° | 0.4° |
| N4 | C12 | N3 | C13 | 13.2° | 0.2° |
| N4 | C12 | N3 | H18 | 166.8° | 179.7° |
| C12 | N4 | C14 | H21 | 134.4° | 118.5° |
| C12 | N4 | C14 | H22 | 103.4° | 119.0° |
| C14 | N4 | C12 | N3 | 18.4° | 0.4° |
| N4 | C14 | C13 | H21 | 118.9° | 119.0° |
| N4 | C14 | C13 | H22 | 118.9° | 118.7° |
| N4 | C14 | C13 | N3 | 7.1° | 0.2° |
| N4 | C14 | C13 | H19 | 111.8° | 119.0° |
| N4 | C14 | C13 | H20 | 126.1° | 118.6° |
| N4 | C14 | H21 | H22 | 123.2° | 122.4° |
| C12 | N3 | C13 | C14 | 3.0° | 0.0° |
| C12 | N3 | C13 | H18 | 180.0° | 179.9° |
| C12 | N3 | C13 | H19 | 121.9° | 118.8° |
| C12 | N3 | C13 | H20 | 116.0° | 118.8° |
| N3 | C12 | N4 | H23 | 161.6° | 179.8° |
| C14 | C13 | N3 | H19 | 119.0° | 118.7° |
| C14 | C13 | N3 | H20 | 119.0° | 118.8° |
| C14 | C13 | N3 | H18 | 177.0° | 180.0° |
| C14 | C13 | H19 | H20 | 123.0° | 122.5° |
| C13 | C14 | H21 | H22 | 123.2° | 122.3° |
| C13 | C14 | N4 | H23 | 164.5° | 179.8° |
| N3 | C13 | H19 | H20 | 123.0° | 122.5° |
| N3 | C13 | C14 | H21 | 126.0° | 118.8° |
| N3 | C13 | C14 | H22 | 111.8° | 118.9° |
| H1 | C1 | O1 | H3 | 59.8° | 60.0° |
| H1 | C1 | C2 | H12 | 130.1° | 175.0° |
| H2 | C1 | O1 | H3 | 59.9° | 60.0° |
| H2 | C1 | C2 | H12 | 110.2° | 64.9° |
| H4 | C7 | C6 | H7 | 44.9° | 57.0° |
| H4 | C7 | O4 | H10 | 62.6° | 59.8° |
| H4 | C7 | C8 | H13 | 166.1° | 177.2° |
| H5 | C5 | C4 | H8 | 55.3° | 55.0° |
| H5 | C5 | C4 | H9 | 175.5° | 65.0° |
| H6 | C5 | C4 | H8 | 63.9° | 65.1° |
| H6 | C5 | C4 | H9 | 56.3° | 175.0° |
| H7 | C6 | C3 | H11 | 67.3° | 62.5° |
| H12 | C2 | C8 | H13 | 170.4° | 177.7° |
| H13 | C8 | O5 | H14 | 61.3° | 60.2° |
| H18 | N3 | C13 | H19 | 58.1° | 61.3° |
| H18 | N3 | C13 | H20 | 64.0° | 61.1° |
| H19 | C13 | C14 | H21 | 7.1° | 0.0° |
| H19 | C13 | C14 | H22 | 129.3° | 122.3° |
| H20 | C13 | C14 | H21 | 115.0° | 122.4° |
| H20 | C13 | C14 | H22 | 7.2° | 0.1° |
| H21 | C14 | N4 | H23 | 45.6° | 61.3° |
| H22 | C14 | N4 | H23 | 76.6° | 61.1° |
