YH2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C03 | sing | 1.37Å | 1.38Å | |
| N04 | C03 | doub | 1.31Å | 1.39Å | |
| N04 | C05 | sing | 1.34Å | 1.43Å | |
| C03 | N02 | sing | 1.36Å | 1.40Å | |
| C05 | N09 | sing | 1.37Å | 1.33Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| N02 | C01 | sing | 1.35Å | 1.39Å | |
| N09 | C10 | sing | 1.37Å | 1.35Å | Aromatic |
| C06 | C01 | sing | 1.41Å | 1.48Å | |
| C06 | N11 | sing | 1.36Å | 1.35Å | Aromatic |
| C01 | O07 | doub | 1.22Å | 1.23Å | |
| N21 | C20 | trip | 1.14Å | 1.14Å | |
| C10 | N11 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | S12 | sing | 1.76Å | 1.72Å | |
| C20 | C17 | sing | 1.43Å | 1.48Å | |
| S12 | C13 | sing | 1.81Å | 1.78Å | |
| C18 | C17 | doub | 1.40Å | 1.49Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.49Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.49Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.49Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.49Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.49Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| N08 | H2 | sing | 0.97Å | 1.00Å | |
| N08 | H3 | sing | 0.97Å | 1.00Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C03 | N04 | 117.9° | 119.1° |
| N08 | C03 | N02 | 119.1° | 119.1° |
| C03 | N08 | H2 | 120.0° | 120.0° |
| C03 | N08 | H3 | 120.0° | 120.0° |
| C03 | N04 | C05 | 114.1° | 121.1° |
| N04 | C03 | N02 | 123.0° | 121.8° |
| N04 | C05 | N09 | 125.8° | 134.0° |
| N04 | C05 | C06 | 125.1° | 119.7° |
| C03 | N02 | C01 | 123.3° | 120.4° |
| C03 | N02 | H1 | 118.4° | 119.8° |
| N09 | C05 | C06 | 109.1° | 106.3° |
| C05 | N09 | C10 | 106.1° | 107.5° |
| C05 | N09 | H4 | 126.9° | 126.2° |
| C05 | C06 | C01 | 119.7° | 118.6° |
| C05 | C06 | N11 | 108.7° | 107.4° |
| N02 | C01 | C06 | 114.9° | 118.3° |
| N02 | C01 | O07 | 120.3° | 120.9° |
| C01 | N02 | H1 | 118.4° | 119.8° |
| N09 | C10 | N11 | 111.1° | 109.6° |
| N09 | C10 | S12 | 123.1° | 125.2° |
| C10 | N09 | H4 | 126.9° | 126.3° |
| C01 | C06 | N11 | 131.6° | 134.0° |
| C06 | C01 | O07 | 124.8° | 120.8° |
| C06 | N11 | C10 | 104.9° | 109.3° |
| N21 | C20 | C17 | 179.6° | 179.9° |
| N11 | C10 | S12 | 125.7° | 125.2° |
| C10 | S12 | C13 | 102.3° | 100.0° |
| C20 | C17 | C18 | 119.8° | 120.2° |
| C20 | C17 | C16 | 119.8° | 120.2° |
| S12 | C13 | C14 | 112.7° | 109.5° |
| S12 | C13 | H6 | 108.7° | 109.5° |
| S12 | C13 | H7 | 108.7° | 109.4° |
| C17 | C18 | C19 | 119.8° | 119.9° |
| C18 | C17 | C16 | 120.3° | 119.7° |
| C17 | C18 | H10 | 120.1° | 120.1° |
| C18 | C19 | C14 | 120.7° | 120.1° |
| C19 | C18 | H10 | 120.1° | 120.1° |
| C18 | C19 | H11 | 119.7° | 119.9° |
| C17 | C16 | C15 | 119.7° | 119.9° |
| C17 | C16 | H9 | 120.1° | 120.1° |
| C19 | C14 | C15 | 119.2° | 120.3° |
| C19 | C14 | C13 | 119.4° | 119.9° |
| C14 | C19 | H11 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.2° |
| C16 | C15 | H8 | 119.8° | 119.9° |
| C15 | C16 | H9 | 120.2° | 120.0° |
| C15 | C14 | C13 | 121.4° | 119.9° |
| C14 | C15 | H8 | 119.8° | 119.9° |
| C14 | C13 | H6 | 108.7° | 109.5° |
| C14 | C13 | H7 | 108.7° | 109.5° |
| H2 | N08 | H3 | 120.0° | 120.0° |
| H6 | C13 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C03 | N04 | N02 | 179.8° | 180.0° |
| N08 | C03 | N04 | C05 | 179.7° | 180.0° |
| N08 | C03 | N02 | C01 | 180.0° | 180.0° |
| N08 | C03 | N02 | H1 | 0.0° | 0.0° |
| C03 | N08 | H2 | H3 | 180.0° | 179.9° |
| C03 | N04 | C05 | N09 | 178.4° | 180.0° |
| C03 | N04 | C05 | C06 | 0.5° | 0.3° |
| N04 | C03 | N02 | C01 | 0.2° | 0.0° |
| N04 | C03 | N02 | H1 | 179.8° | 180.0° |
| N04 | C03 | N08 | H2 | 0.0° | 179.9° |
| N04 | C03 | N08 | H3 | 180.0° | 0.1° |
| C05 | N04 | C03 | N02 | 0.5° | 0.0° |
| N04 | C05 | N09 | C06 | 179.1° | 179.7° |
| N04 | C05 | N09 | C10 | 179.7° | 180.0° |
| N04 | C05 | C06 | C01 | 0.2° | 0.5° |
| N04 | C05 | C06 | N11 | 179.6° | 180.0° |
| N04 | C05 | N09 | H4 | 0.2° | 0.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | C06 | 0.2° | 0.2° |
| C03 | N02 | C01 | O07 | 179.6° | 180.0° |
| N02 | C03 | N08 | H2 | 179.8° | 0.1° |
| N02 | C03 | N08 | H3 | 0.2° | 179.9° |
| C05 | N09 | C10 | H4 | 180.0° | 180.0° |
| N09 | C05 | C06 | C01 | 179.0° | 179.7° |
| N09 | C05 | C06 | N11 | 0.4° | 0.2° |
| C05 | N09 | C10 | N11 | 1.5° | 0.2° |
| C05 | N09 | C10 | S12 | 178.7° | 180.0° |
| C05 | C06 | C01 | N02 | 0.2° | 0.5° |
| C06 | C05 | N09 | C10 | 1.1° | 0.3° |
| C05 | C06 | C01 | N11 | 179.2° | 179.4° |
| C05 | C06 | C01 | O07 | 179.6° | 179.7° |
| C05 | C06 | N11 | C10 | 0.5° | 0.1° |
| C06 | C05 | N09 | H4 | 178.9° | 179.7° |
| N02 | C01 | C06 | O07 | 179.4° | 179.8° |
| N02 | C01 | C06 | N11 | 179.0° | 179.8° |
| N09 | C10 | N11 | C06 | 1.2° | 0.1° |
| N09 | C10 | N11 | S12 | 177.1° | 179.8° |
| N09 | C10 | S12 | C13 | 93.0° | 180.0° |
| C01 | C06 | N11 | C10 | 179.7° | 179.5° |
| C06 | C01 | N02 | H1 | 179.8° | 179.8° |
| N11 | C06 | C01 | O07 | 0.4° | 0.4° |
| C06 | N11 | C10 | S12 | 178.3° | 179.9° |
| O07 | C01 | N02 | H1 | 0.4° | 0.0° |
| N21 | C20 | C17 | C18 | 0.8° | 90.0° |
| N21 | C20 | C17 | C16 | 179.0° | 90.1° |
| N11 | C10 | S12 | C13 | 83.8° | 0.2° |
| N11 | C10 | N09 | H4 | 178.6° | 179.8° |
| C10 | S12 | C13 | C14 | 72.1° | 180.0° |
| S12 | C10 | N09 | H4 | 1.4° | 0.0° |
| C10 | S12 | C13 | H6 | 48.4° | 59.9° |
| C10 | S12 | C13 | H7 | 167.4° | 60.0° |
| C20 | C17 | C18 | C16 | 179.8° | 179.9° |
| C20 | C17 | C18 | C19 | 180.0° | 179.8° |
| C20 | C17 | C16 | C15 | 179.8° | 179.9° |
| C20 | C17 | C16 | H9 | 0.2° | 0.0° |
| C20 | C17 | C18 | H10 | 0.1° | 0.1° |
| S12 | C13 | C14 | C19 | 79.8° | 90.2° |
| S12 | C13 | C14 | C15 | 100.1° | 90.0° |
| S12 | C13 | C14 | H6 | 120.5° | 120.1° |
| S12 | C13 | C14 | H7 | 120.5° | 120.0° |
| S12 | C13 | H6 | H7 | 118.5° | 119.9° |
| C17 | C18 | C19 | H10 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 0.2° | 0.6° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H9 | 179.6° | 179.9° |
| C17 | C18 | C19 | H11 | 179.8° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C18 | C19 | C14 | H11 | 180.0° | 179.5° |
| C18 | C19 | C14 | C15 | 0.2° | 0.5° |
| C18 | C19 | C14 | C13 | 179.6° | 179.7° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H8 | 179.7° | 180.0° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C15 | C13 | 179.9° | 179.8° |
| C19 | C14 | C13 | H6 | 159.7° | 149.7° |
| C19 | C14 | C13 | H7 | 40.7° | 29.7° |
| C19 | C14 | C15 | H8 | 180.0° | 179.7° |
| C14 | C19 | C18 | H10 | 179.8° | 179.8° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C15 | C14 | C13 | H6 | 20.4° | 30.1° |
| C15 | C14 | C13 | H7 | 139.4° | 150.0° |
| C14 | C15 | C16 | H9 | 179.7° | 180.0° |
| C15 | C14 | C19 | H11 | 179.8° | 180.0° |
| C14 | C13 | H6 | H7 | 118.5° | 120.0° |
| C13 | C14 | C15 | H8 | 0.1° | 0.1° |
| C13 | C14 | C19 | H11 | 0.4° | 0.2° |
| H8 | C15 | C16 | H9 | 0.3° | 0.1° |
| H10 | C18 | C19 | H11 | 0.2° | 0.3° |
