WHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C03 | sing | 1.47Å | 1.43Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C05 | C01 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | O07 | sing | 1.43Å | 1.39Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| N04 | H11 | sing | 1.01Å | 1.00Å | |
| N04 | H12 | sing | 1.01Å | 1.00Å | |
| O07 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C03 | C02 | 115.0° | 109.5° |
| N04 | C03 | H5 | 108.1° | 109.4° |
| N04 | C03 | H6 | 108.1° | 109.5° |
| C03 | N04 | H11 | 109.5° | 111.0° |
| C03 | N04 | H12 | 109.5° | 111.0° |
| C03 | C02 | C01 | 109.5° | 109.5° |
| C03 | C02 | H3 | 109.5° | 109.5° |
| C03 | C02 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 108.1° | 109.5° |
| C02 | C03 | H6 | 108.1° | 109.5° |
| C02 | C01 | C05 | 111.9° | 109.5° |
| C02 | C01 | H1 | 108.9° | 109.4° |
| C02 | C01 | H2 | 108.8° | 109.5° |
| C01 | C02 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.5° | 109.5° |
| C01 | C05 | C06 | 114.3° | 109.4° |
| C05 | C01 | H1 | 108.9° | 109.5° |
| C05 | C01 | H2 | 108.9° | 109.5° |
| C01 | C05 | H7 | 108.3° | 109.5° |
| C01 | C05 | H8 | 108.3° | 109.4° |
| C05 | C06 | O07 | 113.0° | 109.5° |
| C06 | C05 | H7 | 108.2° | 109.5° |
| C06 | C05 | H8 | 108.3° | 109.5° |
| C05 | C06 | H9 | 108.6° | 109.5° |
| C05 | C06 | H10 | 108.6° | 109.5° |
| O07 | C06 | H9 | 108.6° | 109.4° |
| O07 | C06 | H10 | 108.6° | 109.5° |
| C06 | O07 | H14 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.4° | 109.4° |
| H5 | C03 | H6 | 109.4° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | N04 | H12 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C03 | C02 | H5 | 120.8° | 119.9° |
| N04 | C03 | C02 | H6 | 120.8° | 120.0° |
| N04 | C03 | C02 | C01 | 164.9° | 180.0° |
| N04 | C03 | C02 | H3 | 75.0° | 60.0° |
| N04 | C03 | C02 | H4 | 44.9° | 60.0° |
| N04 | C03 | H5 | H6 | 117.5° | 120.0° |
| C03 | N04 | H11 | H12 | 120.0° | 123.9° |
| C03 | C02 | C01 | H3 | 120.0° | 120.0° |
| C03 | C02 | C01 | H4 | 120.0° | 120.0° |
| C03 | C02 | C01 | C05 | 127.1° | 180.0° |
| C03 | C02 | C01 | H1 | 6.7° | 60.0° |
| C03 | C02 | C01 | H2 | 112.5° | 60.0° |
| C03 | C02 | H3 | H4 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 117.4° | 120.0° |
| C02 | C03 | N04 | H11 | 180.0° | 56.1° |
| C02 | C03 | N04 | H12 | 60.0° | 180.0° |
| C02 | C01 | C05 | H1 | 120.4° | 120.0° |
| C02 | C01 | C05 | H2 | 120.3° | 120.0° |
| C02 | C01 | C05 | C06 | 159.0° | 180.0° |
| C02 | C01 | H1 | H2 | 118.9° | 120.0° |
| C01 | C02 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 44.1° | 60.0° |
| C01 | C02 | C03 | H6 | 74.2° | 60.0° |
| C02 | C01 | C05 | H7 | 38.4° | 60.0° |
| C02 | C01 | C05 | H8 | 80.3° | 60.0° |
| C01 | C05 | C06 | H7 | 120.7° | 120.0° |
| C01 | C05 | C06 | H8 | 120.7° | 119.9° |
| C01 | C05 | C06 | O07 | 93.4° | 180.0° |
| C05 | C01 | H1 | H2 | 118.9° | 120.0° |
| C05 | C01 | C02 | H3 | 112.9° | 60.0° |
| C05 | C01 | C02 | H4 | 7.1° | 60.0° |
| C01 | C05 | H7 | H8 | 117.8° | 120.0° |
| C01 | C05 | C06 | H9 | 27.1° | 60.0° |
| C01 | C05 | C06 | H10 | 146.1° | 60.0° |
| C05 | C06 | O07 | H9 | 120.5° | 120.0° |
| C05 | C06 | O07 | H10 | 120.5° | 120.0° |
| C06 | C05 | C01 | H1 | 80.6° | 60.0° |
| C06 | C05 | C01 | H2 | 38.7° | 60.0° |
| C06 | C05 | H7 | H8 | 117.8° | 120.0° |
| C05 | C06 | H9 | H10 | 118.4° | 120.1° |
| C05 | C06 | O07 | H14 | 180.0° | 180.0° |
| O07 | C06 | C05 | H7 | 145.9° | 60.0° |
| O07 | C06 | C05 | H8 | 27.3° | 60.0° |
| O07 | C06 | H9 | H10 | 118.4° | 120.0° |
| H1 | C01 | C02 | H3 | 126.8° | 60.0° |
| H1 | C01 | C02 | H4 | 113.3° | 180.0° |
| H1 | C01 | C05 | H7 | 158.7° | 180.0° |
| H1 | C01 | C05 | H8 | 40.1° | 60.0° |
| H2 | C01 | C02 | H3 | 7.5° | 180.0° |
| H2 | C01 | C02 | H4 | 127.4° | 60.1° |
| H2 | C01 | C05 | H7 | 82.0° | 60.0° |
| H2 | C01 | C05 | H8 | 159.4° | 180.0° |
| H3 | C02 | C03 | H5 | 164.1° | 180.0° |
| H3 | C02 | C03 | H6 | 45.8° | 60.0° |
| H4 | C02 | C03 | H5 | 75.9° | 60.0° |
| H4 | C02 | C03 | H6 | 165.8° | 180.0° |
| H5 | C03 | N04 | H11 | 59.2° | 63.9° |
| H5 | C03 | N04 | H12 | 60.8° | 60.0° |
| H6 | C03 | N04 | H11 | 59.2° | 176.1° |
| H6 | C03 | N04 | H12 | 179.2° | 60.0° |
| H7 | C05 | C06 | H9 | 93.6° | 179.9° |
| H7 | C05 | C06 | H10 | 25.4° | 60.0° |
| H8 | C05 | C06 | H9 | 147.8° | 59.9° |
| H8 | C05 | C06 | H10 | 93.2° | 180.0° |
| H9 | C06 | O07 | H14 | 59.5° | 60.0° |
| H10 | C06 | O07 | H14 | 59.5° | 60.0° |
