HWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | N4 | sing | 1.42Å | 1.15Å | |
| N4 | C12 | sing | 1.35Å | 1.46Å | |
| O8 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | C5 | sing | 1.51Å | 1.59Å | |
| C5 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | N2 | sing | 1.46Å | 1.49Å | |
| N2 | C4 | sing | 1.35Å | 1.49Å | |
| C4 | O3 | doub | 1.21Å | 1.19Å | |
| C4 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C6 | sing | 1.53Å | 1.57Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C6 | N3 | sing | 1.47Å | 1.49Å | |
| N1 | C3 | sing | 1.35Å | 1.47Å | |
| N3 | C7 | sing | 1.47Å | 1.49Å | |
| C3 | O1 | doub | 1.21Å | 1.19Å | |
| C3 | C13 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.57Å | |
| O4 | C8 | doub | 1.21Å | 1.24Å | |
| C8 | O2 | sing | 1.34Å | 1.27Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| O9 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | N4 | C12 | 118.0° | 120.0° |
| O9 | N4 | H21 | 121.0° | 120.0° |
| N4 | O9 | H20 | 109.5° | 114.0° |
| N4 | C12 | O8 | 113.0° | 120.0° |
| N4 | C12 | C5 | 121.6° | 120.0° |
| C12 | N4 | H21 | 121.0° | 120.0° |
| O8 | C12 | C5 | 125.4° | 120.0° |
| C12 | C5 | C11 | 108.1° | 109.5° |
| C12 | C5 | N2 | 125.1° | 109.5° |
| C12 | C5 | H1 | 107.3° | 109.5° |
| C11 | C5 | N2 | 98.7° | 109.4° |
| C11 | C5 | H1 | 107.9° | 109.5° |
| C5 | C11 | H4 | 109.5° | 109.5° |
| C5 | C11 | H5 | 109.5° | 109.5° |
| C5 | C11 | H6 | 109.5° | 109.5° |
| C5 | N2 | C4 | 117.7° | 120.0° |
| N2 | C5 | H1 | 108.5° | 109.5° |
| C5 | N2 | H13 | 121.2° | 120.1° |
| N2 | C4 | O3 | 115.3° | 120.0° |
| N2 | C4 | C2 | 130.7° | 120.0° |
| C4 | N2 | H13 | 121.1° | 120.0° |
| O3 | C4 | C2 | 114.0° | 120.0° |
| C4 | C2 | C1 | 114.8° | 109.5° |
| C4 | C2 | N1 | 105.2° | 109.5° |
| C4 | C2 | H18 | 108.6° | 109.5° |
| C2 | C1 | C6 | 118.9° | 109.5° |
| C1 | C2 | N1 | 109.8° | 109.4° |
| C2 | C1 | H16 | 107.1° | 109.5° |
| C2 | C1 | H17 | 107.0° | 109.5° |
| C1 | C2 | H18 | 108.6° | 109.5° |
| C1 | C6 | N3 | 113.3° | 109.5° |
| C1 | C6 | H2 | 108.5° | 109.5° |
| C1 | C6 | H3 | 108.5° | 109.4° |
| C6 | C1 | H16 | 107.1° | 109.4° |
| C6 | C1 | H17 | 107.1° | 109.4° |
| C2 | N1 | C3 | 125.5° | 120.0° |
| C2 | N1 | H12 | 117.3° | 120.0° |
| N1 | C2 | H18 | 109.8° | 109.4° |
| C6 | N3 | C7 | 116.4° | 111.0° |
| N3 | C6 | H2 | 108.5° | 109.5° |
| N3 | C6 | H3 | 108.5° | 109.5° |
| C6 | N3 | H14 | 107.7° | 111.0° |
| N1 | C3 | O1 | 121.7° | 120.0° |
| N1 | C3 | C13 | 120.1° | 119.9° |
| C3 | N1 | H12 | 117.2° | 120.0° |
| N3 | C7 | C8 | 115.3° | 109.5° |
| N3 | C7 | H7 | 108.0° | 109.4° |
| N3 | C7 | H8 | 108.0° | 109.5° |
| C7 | N3 | H14 | 107.7° | 111.0° |
| O1 | C3 | C13 | 118.2° | 120.0° |
| C3 | C13 | H9 | 109.5° | 109.5° |
| C3 | C13 | H10 | 109.5° | 109.4° |
| C3 | C13 | H11 | 109.5° | 109.4° |
| C7 | C8 | O4 | 119.4° | 120.0° |
| C7 | C8 | O2 | 125.9° | 120.0° |
| C8 | C7 | H7 | 108.0° | 109.5° |
| C8 | C7 | H8 | 108.0° | 109.5° |
| O4 | C8 | O2 | 114.7° | 120.0° |
| C8 | O2 | H19 | 109.5° | 117.0° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | N4 | C12 | H21 | 180.0° | 179.9° |
| O9 | N4 | C12 | O8 | 2.5° | 0.1° |
| O9 | N4 | C12 | C5 | 179.5° | 180.0° |
| N4 | C12 | O8 | C5 | 177.9° | 179.9° |
| N4 | C12 | C5 | C11 | 30.7° | 59.9° |
| N4 | C12 | C5 | N2 | 145.8° | 179.9° |
| N4 | C12 | C5 | H1 | 85.5° | 60.1° |
| C12 | N4 | O9 | H20 | 1.2° | 179.9° |
| O8 | C12 | C5 | C11 | 151.6° | 120.0° |
| O8 | C12 | C5 | N2 | 36.5° | 0.0° |
| O8 | C12 | C5 | H1 | 92.2° | 120.0° |
| O8 | C12 | N4 | H21 | 177.5° | 180.0° |
| C12 | C5 | C11 | N2 | 131.5° | 120.0° |
| C12 | C5 | C11 | H1 | 115.8° | 120.0° |
| C12 | C5 | N2 | H1 | 128.2° | 120.0° |
| C12 | C5 | N2 | C4 | 172.9° | 155.0° |
| C12 | C5 | C11 | H4 | 180.0° | 180.0° |
| C12 | C5 | C11 | H5 | 60.0° | 60.0° |
| C12 | C5 | C11 | H6 | 60.0° | 60.0° |
| C12 | C5 | N2 | H13 | 7.1° | 25.0° |
| C5 | C12 | N4 | H21 | 0.5° | 0.1° |
| C11 | C5 | N2 | H1 | 112.3° | 120.0° |
| C11 | C5 | N2 | C4 | 67.6° | 85.0° |
| C5 | C11 | H4 | H5 | 120.0° | 120.0° |
| C5 | C11 | H4 | H6 | 120.0° | 120.0° |
| C5 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C5 | N2 | H13 | 112.4° | 95.0° |
| C5 | N2 | C4 | H13 | 180.0° | 180.0° |
| C5 | N2 | C4 | O3 | 2.7° | 0.0° |
| C5 | N2 | C4 | C2 | 178.2° | 179.7° |
| N2 | C5 | C11 | H4 | 48.5° | 60.0° |
| N2 | C5 | C11 | H5 | 168.5° | 180.0° |
| N2 | C5 | C11 | H6 | 71.5° | 60.0° |
| N2 | C4 | O3 | C2 | 179.3° | 179.8° |
| N2 | C4 | C2 | C1 | 51.1° | 80.3° |
| N2 | C4 | C2 | N1 | 171.9° | 159.7° |
| C4 | N2 | C5 | H1 | 44.7° | 35.0° |
| N2 | C4 | C2 | H18 | 70.7° | 39.8° |
| O3 | C4 | C2 | C1 | 129.8° | 99.9° |
| O3 | C4 | C2 | N1 | 9.0° | 20.1° |
| O3 | C4 | N2 | H13 | 177.3° | 179.9° |
| O3 | C4 | C2 | H18 | 108.5° | 140.0° |
| C4 | C2 | C1 | N1 | 118.2° | 120.0° |
| C4 | C2 | C1 | H18 | 121.7° | 120.1° |
| C4 | C2 | C1 | C6 | 165.1° | 175.0° |
| C4 | C2 | N1 | H18 | 116.6° | 120.0° |
| C4 | C2 | N1 | C3 | 141.1° | 60.0° |
| C4 | C2 | N1 | H12 | 39.0° | 119.9° |
| C2 | C4 | N2 | H13 | 1.8° | 0.3° |
| C4 | C2 | C1 | H16 | 43.8° | 55.1° |
| C4 | C2 | C1 | H17 | 73.6° | 65.0° |
| C2 | C1 | C6 | H16 | 121.3° | 120.0° |
| C2 | C1 | C6 | H17 | 121.3° | 120.0° |
| C1 | C2 | N1 | H18 | 119.4° | 120.0° |
| C2 | C1 | C6 | N3 | 98.7° | 180.0° |
| C1 | C2 | N1 | C3 | 94.9° | 60.0° |
| C2 | C1 | C6 | H2 | 140.7° | 60.0° |
| C2 | C1 | C6 | H3 | 21.8° | 59.9° |
| C1 | C2 | N1 | H12 | 85.0° | 120.0° |
| C2 | C1 | H16 | H17 | 115.7° | 120.1° |
| C6 | C1 | C2 | N1 | 46.9° | 65.0° |
| C1 | C6 | N3 | H2 | 120.5° | 120.0° |
| C1 | C6 | N3 | H3 | 120.5° | 120.0° |
| C1 | C6 | N3 | C7 | 147.4° | 180.0° |
| C1 | C6 | H2 | H3 | 118.3° | 119.9° |
| C1 | C6 | N3 | H14 | 26.5° | 56.0° |
| C6 | C1 | H16 | H17 | 115.8° | 119.9° |
| C6 | C1 | C2 | H18 | 73.2° | 55.0° |
| C2 | N1 | C3 | H12 | 180.0° | 179.9° |
| C2 | N1 | C3 | O1 | 0.0° | 0.1° |
| C2 | N1 | C3 | C13 | 179.7° | 180.0° |
| N1 | C2 | C1 | H16 | 74.5° | 175.1° |
| N1 | C2 | C1 | H17 | 168.2° | 55.0° |
| C6 | N3 | C7 | H14 | 121.0° | 124.0° |
| C6 | N3 | C7 | C8 | 132.1° | 180.0° |
| N3 | C6 | H2 | H3 | 118.3° | 120.0° |
| C6 | N3 | C7 | H7 | 107.0° | 60.0° |
| C6 | N3 | C7 | H8 | 11.3° | 59.9° |
| N3 | C6 | C1 | H16 | 22.6° | 60.0° |
| N3 | C6 | C1 | H17 | 139.9° | 60.0° |
| N1 | C3 | O1 | C13 | 179.6° | 179.9° |
| N1 | C3 | C13 | H9 | 179.6° | 0.1° |
| N1 | C3 | C13 | H10 | 60.4° | 120.1° |
| N1 | C3 | C13 | H11 | 59.6° | 120.0° |
| C3 | N1 | C2 | H18 | 24.4° | 180.0° |
| N3 | C7 | C8 | H7 | 120.9° | 119.9° |
| N3 | C7 | C8 | H8 | 120.9° | 120.1° |
| N3 | C7 | C8 | O4 | 10.2° | 0.0° |
| N3 | C7 | C8 | O2 | 170.3° | 180.0° |
| C7 | N3 | C6 | H2 | 92.0° | 60.0° |
| C7 | N3 | C6 | H3 | 26.9° | 60.0° |
| N3 | C7 | H7 | H8 | 117.3° | 120.0° |
| O1 | C3 | C13 | H9 | 0.0° | 180.0° |
| O1 | C3 | C13 | H10 | 120.0° | 60.0° |
| O1 | C3 | C13 | H11 | 120.0° | 60.0° |
| O1 | C3 | N1 | H12 | 179.9° | 180.0° |
| C3 | C13 | H9 | H10 | 120.0° | 120.0° |
| C3 | C13 | H9 | H11 | 120.0° | 120.0° |
| C3 | C13 | H10 | H11 | 120.0° | 119.9° |
| C13 | C3 | N1 | H12 | 0.3° | 0.1° |
| C7 | C8 | O4 | O2 | 179.6° | 180.0° |
| C8 | C7 | H7 | H8 | 117.3° | 120.0° |
| C8 | C7 | N3 | H14 | 11.2° | 56.0° |
| C7 | C8 | O2 | H19 | 179.5° | 180.0° |
| O4 | C8 | C7 | H7 | 131.0° | 120.0° |
| O4 | C8 | C7 | H8 | 110.7° | 120.0° |
| O4 | C8 | O2 | H19 | 0.0° | 0.0° |
| O2 | C8 | C7 | H7 | 49.4° | 60.0° |
| O2 | C8 | C7 | H8 | 68.9° | 59.9° |
| H1 | C5 | C11 | H4 | 64.2° | 60.0° |
| H1 | C5 | C11 | H5 | 55.8° | 60.0° |
| H1 | C5 | C11 | H6 | 175.8° | 180.0° |
| H1 | C5 | N2 | H13 | 135.2° | 145.0° |
| H2 | C6 | N3 | H14 | 147.0° | 64.0° |
| H2 | C6 | C1 | H16 | 98.0° | 180.0° |
| H2 | C6 | C1 | H17 | 19.4° | 60.0° |
| H3 | C6 | N3 | H14 | 94.1° | 176.0° |
| H3 | C6 | C1 | H16 | 143.1° | 60.0° |
| H3 | C6 | C1 | H17 | 99.5° | 180.0° |
| H4 | C11 | H5 | H6 | 119.9° | 120.0° |
| H7 | C7 | N3 | H14 | 132.0° | 64.0° |
| H8 | C7 | N3 | H14 | 109.7° | 176.1° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H12 | N1 | C2 | H18 | 155.6° | 0.1° |
| H16 | C1 | C2 | H18 | 165.5° | 65.0° |
| H17 | C1 | C2 | H18 | 48.1° | 174.9° |
| H21 | N4 | O9 | H20 | 178.7° | 0.0° |
