YH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C02 | sing | 1.37Å | 1.41Å | |
| N03 | C02 | doub | 1.31Å | 1.32Å | |
| N03 | C04 | sing | 1.34Å | 1.36Å | |
| C02 | N01 | sing | 1.36Å | 1.34Å | |
| N01 | C06 | sing | 1.35Å | 1.33Å | |
| C04 | N09 | sing | 1.37Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.41Å | |
| C06 | O07 | doub | 1.22Å | 1.36Å | |
| C05 | N11 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | S12 | sing | 1.76Å | 1.74Å | |
| C13 | S12 | sing | 1.81Å | 1.80Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.51Å | |
| C14 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | 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 | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C02 | N03 | 118.2° | 119.1° |
| N08 | C02 | N01 | 118.2° | 119.0° |
| C02 | N08 | H2 | 120.0° | 120.0° |
| C02 | N08 | H3 | 120.0° | 120.0° |
| C02 | N03 | C04 | 116.8° | 121.1° |
| N03 | C02 | N01 | 123.6° | 121.9° |
| N03 | C04 | N09 | 130.8° | 134.0° |
| N03 | C04 | C05 | 121.8° | 119.7° |
| C02 | N01 | C06 | 122.0° | 120.3° |
| C02 | N01 | H1 | 119.0° | 119.9° |
| N01 | C06 | C05 | 116.8° | 118.4° |
| N01 | C06 | O07 | 121.1° | 120.8° |
| C06 | N01 | H1 | 119.0° | 119.8° |
| N09 | C04 | C05 | 107.4° | 106.3° |
| C04 | N09 | C10 | 107.1° | 107.5° |
| C04 | N09 | H4 | 126.5° | 126.2° |
| C04 | C05 | C06 | 119.0° | 118.6° |
| C04 | C05 | N11 | 108.1° | 107.4° |
| N09 | C10 | N11 | 111.7° | 109.6° |
| N09 | C10 | S12 | 120.9° | 125.2° |
| C10 | N09 | H4 | 126.5° | 126.3° |
| C05 | C06 | O07 | 122.2° | 120.8° |
| C06 | C05 | N11 | 132.9° | 134.0° |
| C05 | N11 | C10 | 105.7° | 109.3° |
| N11 | C10 | S12 | 127.3° | 125.3° |
| C10 | S12 | C13 | 104.4° | 100.0° |
| S12 | C13 | C14 | 123.3° | 109.4° |
| S12 | C13 | H6 | 105.9° | 109.4° |
| S12 | C13 | H7 | 105.9° | 109.5° |
| C13 | C14 | C15 | 121.8° | 120.0° |
| C13 | C14 | O16 | 120.1° | 120.0° |
| C14 | C13 | H6 | 105.9° | 109.5° |
| C14 | C13 | H7 | 105.9° | 109.5° |
| C20 | C21 | C15 | 120.5° | 119.9° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H11 | 119.9° | 119.9° |
| C20 | C21 | H12 | 119.8° | 120.1° |
| C21 | C15 | C14 | 121.3° | 120.2° |
| C21 | C15 | C17 | 118.8° | 119.6° |
| C15 | C21 | H12 | 119.7° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.3° |
| C20 | C19 | H10 | 120.1° | 119.9° |
| C19 | C20 | H11 | 119.9° | 119.9° |
| C15 | C14 | O16 | 118.1° | 120.0° |
| C14 | C15 | C17 | 119.9° | 120.2° |
| C15 | C17 | C18 | 120.8° | 119.8° |
| C15 | C17 | H8 | 119.6° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.2° |
| C19 | C18 | H9 | 120.1° | 119.9° |
| C18 | C19 | H10 | 120.0° | 119.8° |
| C18 | C17 | H8 | 119.6° | 120.1° |
| C17 | C18 | H9 | 120.1° | 119.9° |
| H2 | N08 | H3 | 120.0° | 120.0° |
| H6 | C13 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C02 | N03 | N01 | 179.4° | 180.0° |
| N08 | C02 | N03 | C04 | 179.3° | 180.0° |
| N08 | C02 | N01 | C06 | 179.8° | 180.0° |
| N08 | C02 | N01 | H1 | 0.2° | 0.3° |
| C02 | N08 | H2 | H3 | 180.0° | 179.9° |
| N03 | C02 | N01 | C06 | 0.4° | 0.0° |
| C02 | N03 | C04 | N09 | 179.9° | 180.0° |
| C02 | N03 | C04 | C05 | 0.4° | 0.0° |
| N03 | C02 | N01 | H1 | 179.6° | 179.7° |
| N03 | C02 | N08 | H2 | 0.0° | 180.0° |
| N03 | C02 | N08 | H3 | 180.0° | 0.0° |
| C04 | N03 | C02 | N01 | 0.1° | 0.0° |
| N03 | C04 | N09 | C05 | 179.5° | 180.0° |
| N03 | C04 | N09 | C10 | 179.9° | 180.0° |
| N03 | C04 | C05 | C06 | 0.3° | 0.0° |
| N03 | C04 | C05 | N11 | 179.7° | 180.0° |
| N03 | C04 | N09 | H4 | 0.1° | 0.0° |
| C02 | N01 | C06 | H1 | 180.0° | 179.7° |
| C02 | N01 | C06 | C05 | 0.5° | 0.0° |
| C02 | N01 | C06 | O07 | 179.9° | 179.7° |
| N01 | C02 | N08 | H2 | 179.4° | 0.0° |
| N01 | C02 | N08 | H3 | 0.6° | 180.0° |
| N01 | C06 | C05 | C04 | 0.2° | 0.0° |
| N01 | C06 | C05 | O07 | 179.4° | 179.7° |
| N01 | C06 | C05 | N11 | 179.1° | 180.0° |
| C04 | N09 | C10 | H4 | 180.0° | 180.0° |
| N09 | C04 | C05 | C06 | 179.9° | 180.0° |
| N09 | C04 | C05 | N11 | 0.7° | 0.0° |
| C04 | N09 | C10 | N11 | 0.2° | 0.0° |
| C04 | N09 | C10 | S12 | 179.2° | 180.0° |
| C05 | C04 | N09 | C10 | 0.3° | 0.0° |
| C04 | C05 | C06 | N11 | 179.2° | 180.0° |
| C04 | C05 | C06 | O07 | 179.6° | 179.7° |
| C04 | C05 | N11 | C10 | 0.9° | 0.0° |
| C05 | C04 | N09 | H4 | 179.7° | 180.0° |
| N09 | C10 | N11 | C05 | 0.7° | 0.0° |
| N09 | C10 | N11 | S12 | 178.9° | 180.0° |
| N09 | C10 | S12 | C13 | 36.2° | 180.0° |
| C06 | C05 | N11 | C10 | 179.9° | 180.0° |
| C05 | C06 | N01 | H1 | 179.5° | 179.7° |
| O07 | C06 | C05 | N11 | 0.4° | 0.3° |
| O07 | C06 | N01 | H1 | 0.1° | 0.0° |
| C05 | N11 | C10 | S12 | 179.6° | 179.9° |
| N11 | C10 | S12 | C13 | 142.5° | 0.0° |
| N11 | C10 | N09 | H4 | 179.8° | 180.0° |
| C10 | S12 | C13 | C14 | 50.2° | 180.0° |
| S12 | C10 | N09 | H4 | 0.8° | 0.1° |
| C10 | S12 | C13 | H6 | 172.0° | 60.0° |
| C10 | S12 | C13 | H7 | 71.7° | 60.0° |
| S12 | C13 | C14 | H6 | 121.9° | 119.9° |
| S12 | C13 | C14 | H7 | 121.9° | 120.0° |
| S12 | C13 | C14 | C15 | 175.3° | 180.0° |
| S12 | C13 | C14 | O16 | 5.4° | 0.0° |
| S12 | C13 | H6 | H7 | 113.8° | 120.0° |
| C13 | C14 | C15 | C21 | 13.6° | 0.3° |
| C13 | C14 | C15 | O16 | 179.4° | 180.0° |
| C13 | C14 | C15 | C17 | 166.3° | 180.0° |
| C14 | C13 | H6 | H7 | 113.8° | 120.1° |
| C20 | C21 | C15 | H12 | 180.0° | 179.4° |
| C21 | C20 | C19 | H11 | 180.0° | 179.8° |
| C20 | C21 | C15 | C14 | 179.8° | 179.8° |
| C20 | C21 | C15 | C17 | 0.1° | 0.6° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | H10 | 180.0° | 179.8° |
| C15 | C21 | C20 | C19 | 0.2° | 0.6° |
| C21 | C15 | C14 | C17 | 179.9° | 179.7° |
| C21 | C15 | C14 | O16 | 167.0° | 179.7° |
| C21 | C15 | C17 | C18 | 0.2° | 0.3° |
| C21 | C15 | C17 | H8 | 179.8° | 179.8° |
| C15 | C21 | C20 | H11 | 179.8° | 179.7° |
| C20 | C19 | C18 | H10 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H9 | 179.7° | 180.0° |
| C19 | C20 | C21 | H12 | 179.8° | 180.0° |
| C14 | C15 | C17 | C18 | 179.9° | 180.0° |
| C15 | C14 | C13 | H6 | 53.4° | 60.1° |
| C15 | C14 | C13 | H7 | 62.8° | 60.0° |
| C14 | C15 | C17 | H8 | 0.1° | 0.1° |
| C14 | C15 | C21 | H12 | 0.2° | 0.3° |
| O16 | C14 | C15 | C17 | 13.0° | 0.0° |
| O16 | C14 | C13 | H6 | 127.2° | 120.0° |
| O16 | C14 | C13 | H7 | 116.5° | 120.0° |
| C15 | C17 | C18 | C19 | 0.4° | 0.0° |
| C15 | C17 | C18 | H8 | 180.0° | 179.9° |
| C15 | C17 | C18 | H9 | 179.6° | 180.0° |
| C17 | C15 | C21 | H12 | 179.9° | 180.0° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C19 | C18 | C17 | H8 | 179.6° | 179.9° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H10 | 179.7° | 179.9° |
| H8 | C17 | C18 | H9 | 0.4° | 0.1° |
| H9 | C18 | C19 | H10 | 0.3° | 0.1° |
| H10 | C19 | C20 | H11 | 0.0° | 0.0° |
| H11 | C20 | C21 | H12 | 0.2° | 0.2° |
