H2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | S07 | doub | 1.42Å | 1.45Å | |
| N08 | S07 | sing | 1.66Å | 1.71Å | |
| N08 | C09 | sing | 1.46Å | 1.45Å | |
| S07 | O21 | doub | 1.42Å | 1.45Å | |
| S07 | C06 | sing | 1.76Å | 1.80Å | |
| C22 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.44Å | |
| C12 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.37Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| O01 | C02 | doub | 1.22Å | 1.17Å | |
| C02 | N25 | sing | 1.35Å | 1.44Å | |
| N25 | C26 | sing | 1.39Å | 1.43Å | |
| S30 | C26 | sing | 1.71Å | 1.62Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.59Å | Aromatic |
| C26 | N27 | doub | 1.30Å | 1.37Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.47Å | Aromatic |
| C29 | C28 | doub | 1.33Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| N08 | H17 | sing | 0.97Å | 1.00Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S07 | N08 | 110.3° | 106.3° |
| O20 | S07 | O21 | 104.2° | 123.2° |
| O20 | S07 | C06 | 111.0° | 106.4° |
| S07 | N08 | C09 | 122.5° | 120.0° |
| N08 | S07 | O21 | 111.3° | 106.4° |
| N08 | S07 | C06 | 109.6° | 107.2° |
| S07 | N08 | H17 | 106.2° | 120.0° |
| N08 | C09 | C10 | 101.5° | 109.5° |
| N08 | C09 | H8 | 111.4° | 109.5° |
| N08 | C09 | H9 | 111.4° | 109.5° |
| C09 | N08 | H17 | 106.1° | 120.0° |
| O21 | S07 | C06 | 110.3° | 106.4° |
| S07 | C06 | C22 | 123.4° | 119.9° |
| S07 | C06 | C05 | 115.0° | 120.0° |
| C06 | C22 | C23 | 119.1° | 120.1° |
| C22 | C06 | C05 | 121.6° | 120.1° |
| C06 | C22 | H4 | 120.4° | 119.9° |
| C22 | C23 | C24 | 119.1° | 120.1° |
| C23 | C22 | H4 | 120.5° | 119.9° |
| C22 | C23 | H14 | 120.5° | 119.9° |
| C09 | C10 | C11 | 112.1° | 109.5° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.5° |
| C10 | C09 | H8 | 111.4° | 109.4° |
| C10 | C09 | H9 | 111.4° | 109.5° |
| C10 | C11 | C15 | 124.6° | 126.5° |
| C10 | C11 | C12 | 126.9° | 126.5° |
| C11 | C10 | H1 | 108.8° | 109.5° |
| C11 | C10 | H2 | 108.8° | 109.4° |
| C06 | C05 | C04 | 119.3° | 119.9° |
| C06 | C05 | H7 | 120.4° | 120.0° |
| C23 | C24 | C04 | 120.5° | 119.9° |
| C23 | C24 | H5 | 119.7° | 120.0° |
| C24 | C23 | H14 | 120.4° | 120.0° |
| C17 | C16 | C15 | 120.3° | 119.7° |
| C16 | C17 | C18 | 119.1° | 120.5° |
| C16 | C17 | H3 | 120.4° | 119.7° |
| C17 | C16 | H11 | 119.9° | 120.1° |
| C16 | C15 | C11 | 134.2° | 134.0° |
| C16 | C15 | C14 | 120.4° | 119.9° |
| C15 | C16 | H11 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.7° | 120.7° |
| C18 | C17 | H3 | 120.5° | 119.8° |
| C17 | C18 | H12 | 119.7° | 119.7° |
| C15 | C11 | C12 | 108.5° | 107.0° |
| C11 | C15 | C14 | 105.4° | 106.0° |
| C11 | C12 | N13 | 107.0° | 109.9° |
| C11 | C12 | H10 | 126.5° | 125.1° |
| C15 | C14 | C19 | 119.1° | 119.4° |
| C15 | C14 | N13 | 108.7° | 107.1° |
| C05 | C04 | C24 | 120.3° | 119.9° |
| C05 | C04 | N03 | 113.4° | 120.1° |
| C04 | C05 | H7 | 120.4° | 120.0° |
| C24 | C04 | N03 | 126.2° | 120.1° |
| C04 | C24 | H5 | 119.7° | 120.1° |
| C18 | C19 | C14 | 120.4° | 119.8° |
| C19 | C18 | H12 | 119.6° | 119.7° |
| C18 | C19 | H13 | 119.8° | 120.1° |
| C04 | N03 | C02 | 123.4° | 120.0° |
| C04 | N03 | H16 | 118.3° | 120.0° |
| C12 | N13 | C14 | 110.3° | 109.9° |
| N13 | C12 | H10 | 126.5° | 125.0° |
| C12 | N13 | H18 | 124.8° | 125.1° |
| C19 | C14 | N13 | 132.2° | 133.5° |
| C14 | C19 | H13 | 119.8° | 120.1° |
| C14 | N13 | H18 | 124.9° | 125.1° |
| N03 | C02 | O01 | 121.3° | 120.0° |
| N03 | C02 | N25 | 117.7° | 120.0° |
| C02 | N03 | H16 | 118.3° | 120.0° |
| O01 | C02 | N25 | 121.0° | 120.0° |
| C02 | N25 | C26 | 119.7° | 120.0° |
| C02 | N25 | H19 | 120.1° | 119.9° |
| N25 | C26 | S30 | 126.1° | 124.9° |
| N25 | C26 | N27 | 122.4° | 124.9° |
| C26 | N25 | H19 | 120.1° | 120.0° |
| C26 | S30 | C29 | 98.4° | 90.3° |
| S30 | C26 | N27 | 111.5° | 110.2° |
| S30 | C29 | C28 | 110.0° | 108.0° |
| S30 | C29 | H15 | 125.0° | 126.0° |
| C26 | N27 | C28 | 110.0° | 116.8° |
| N27 | C28 | C29 | 110.1° | 114.6° |
| N27 | C28 | H6 | 124.9° | 122.7° |
| C29 | C28 | H6 | 124.9° | 122.7° |
| C28 | C29 | H15 | 125.0° | 126.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S07 | N08 | O21 | 115.2° | 132.9° |
| O20 | S07 | N08 | C06 | 122.5° | 113.5° |
| O20 | S07 | N08 | C09 | 153.3° | 48.6° |
| O20 | S07 | O21 | C06 | 119.3° | 123.0° |
| O20 | S07 | C06 | C22 | 53.9° | 156.5° |
| O20 | S07 | C06 | C05 | 127.4° | 23.5° |
| O20 | S07 | N08 | H17 | 84.9° | 131.5° |
| S07 | N08 | C09 | H17 | 121.8° | 179.9° |
| N08 | S07 | O21 | C06 | 121.8° | 114.1° |
| N08 | S07 | C06 | C22 | 68.3° | 90.1° |
| S07 | N08 | C09 | C10 | 178.2° | 165.0° |
| N08 | S07 | C06 | C05 | 110.5° | 90.0° |
| S07 | N08 | C09 | H8 | 63.1° | 45.0° |
| S07 | N08 | C09 | H9 | 59.5° | 74.9° |
| C09 | N08 | S07 | O21 | 38.1° | 178.5° |
| C09 | N08 | S07 | C06 | 84.2° | 64.9° |
| N08 | C09 | C10 | H8 | 118.7° | 120.0° |
| N08 | C09 | C10 | H9 | 118.7° | 120.1° |
| N08 | C09 | C10 | C11 | 166.6° | 180.0° |
| N08 | C09 | C10 | H1 | 46.2° | 60.0° |
| N08 | C09 | C10 | H2 | 73.0° | 60.1° |
| N08 | C09 | H8 | H9 | 123.7° | 120.0° |
| O21 | S07 | C06 | C22 | 168.9° | 23.5° |
| O21 | S07 | C06 | C05 | 12.3° | 156.4° |
| O21 | S07 | N08 | H17 | 159.9° | 1.4° |
| S07 | C06 | C22 | C05 | 178.7° | 179.9° |
| S07 | C06 | C22 | C23 | 179.2° | 180.0° |
| S07 | C06 | C05 | C04 | 179.4° | 180.0° |
| S07 | C06 | C22 | H4 | 0.8° | 0.3° |
| S07 | C06 | C05 | H7 | 0.6° | 0.0° |
| C06 | S07 | N08 | H17 | 37.6° | 115.0° |
| C06 | C22 | C23 | H4 | 180.0° | 179.7° |
| C06 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C06 | C05 | C04 | 1.8° | 0.0° |
| C22 | C06 | C05 | H7 | 178.2° | 180.0° |
| C06 | C22 | C23 | H14 | 179.8° | 180.0° |
| C23 | C22 | C06 | C05 | 0.4° | 0.1° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | C04 | 0.4° | 0.1° |
| C22 | C23 | C24 | H5 | 179.6° | 180.0° |
| C09 | C10 | C11 | H1 | 120.4° | 120.1° |
| C09 | C10 | C11 | H2 | 120.4° | 120.0° |
| C09 | C10 | C11 | C15 | 138.9° | 85.0° |
| C09 | C10 | C11 | C12 | 42.4° | 95.0° |
| C09 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C09 | H8 | H9 | 123.7° | 120.0° |
| C10 | C09 | N08 | H17 | 56.4° | 15.1° |
| C10 | C11 | C15 | C16 | 0.2° | 0.3° |
| C10 | C11 | C15 | C12 | 178.9° | 180.0° |
| C10 | C11 | C15 | C14 | 179.2° | 180.0° |
| C10 | C11 | C12 | N13 | 179.1° | 180.0° |
| C11 | C10 | H1 | H2 | 118.8° | 119.9° |
| C11 | C10 | C09 | H8 | 74.7° | 60.0° |
| C11 | C10 | C09 | H9 | 47.9° | 59.9° |
| C10 | C11 | C12 | H10 | 0.9° | 0.0° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C24 | 2.4° | 0.0° |
| C06 | C05 | C04 | N03 | 178.8° | 180.0° |
| C05 | C06 | C22 | H4 | 179.5° | 179.8° |
| C23 | C24 | C04 | C05 | 1.8° | 0.1° |
| C23 | C24 | C04 | H5 | 180.0° | 179.9° |
| C23 | C24 | C04 | N03 | 177.6° | 180.0° |
| C24 | C23 | C22 | H4 | 179.8° | 179.7° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.2° |
| C17 | C16 | C15 | C11 | 179.8° | 179.7° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.7° |
| C16 | C17 | C18 | H12 | 179.7° | 179.3° |
| C15 | C16 | C17 | C18 | 0.2° | 0.5° |
| C16 | C15 | C11 | C14 | 179.4° | 179.7° |
| C16 | C15 | C11 | C12 | 179.1° | 179.7° |
| C16 | C15 | C14 | C19 | 0.2° | 0.2° |
| C16 | C15 | C14 | N13 | 179.2° | 179.8° |
| C15 | C16 | C17 | H3 | 179.8° | 179.7° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.5° |
| C18 | C17 | C16 | H11 | 179.8° | 179.5° |
| C17 | C18 | C19 | H13 | 179.4° | 179.5° |
| C15 | C11 | C12 | N13 | 0.2° | 0.0° |
| C11 | C15 | C14 | C19 | 179.7° | 180.0° |
| C11 | C15 | C14 | N13 | 0.3° | 0.0° |
| C15 | C11 | C10 | H1 | 18.5° | 35.0° |
| C15 | C11 | C10 | H2 | 100.7° | 155.0° |
| C15 | C11 | C12 | H10 | 179.8° | 180.0° |
| C11 | C15 | C16 | H11 | 0.2° | 0.3° |
| C12 | C11 | C15 | C14 | 0.3° | 0.0° |
| C11 | C12 | N13 | H10 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H1 | 162.8° | 144.9° |
| C12 | C11 | C10 | H2 | 78.0° | 24.9° |
| C11 | C12 | N13 | H18 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.0° |
| C15 | C14 | N13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C19 | N13 | 179.2° | 180.0° |
| C14 | C15 | C16 | H11 | 179.5° | 180.0° |
| C15 | C14 | C19 | H13 | 179.7° | 180.0° |
| C15 | C14 | N13 | H18 | 179.8° | 180.0° |
| C05 | C04 | C24 | N03 | 175.9° | 179.9° |
| C05 | C04 | N03 | C02 | 157.2° | 145.0° |
| C05 | C04 | C24 | H5 | 178.3° | 180.0° |
| C05 | C04 | N03 | H16 | 22.8° | 35.0° |
| C24 | C04 | N03 | C02 | 18.9° | 35.1° |
| C24 | C04 | C05 | H7 | 177.6° | 179.9° |
| C04 | C24 | C23 | H14 | 179.6° | 179.9° |
| C24 | C04 | N03 | H16 | 161.1° | 144.9° |
| C18 | C19 | C14 | H13 | 180.0° | 180.0° |
| C18 | C19 | C14 | N13 | 179.5° | 180.0° |
| C19 | C18 | C17 | H3 | 179.7° | 180.0° |
| C04 | N03 | C02 | H16 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 4.3° | 4.6° |
| C04 | N03 | C02 | N25 | 175.8° | 175.4° |
| N03 | C04 | C24 | H5 | 2.4° | 0.1° |
| N03 | C04 | C05 | H7 | 1.2° | 0.0° |
| C12 | N13 | C14 | C19 | 179.5° | 180.0° |
| C12 | N13 | C14 | H18 | 180.0° | 179.9° |
| C14 | C19 | C18 | H12 | 179.5° | 179.6° |
| C19 | C14 | N13 | H18 | 0.5° | 0.0° |
| C14 | N13 | C12 | H10 | 180.0° | 180.0° |
| N13 | C14 | C19 | H13 | 0.5° | 0.0° |
| N03 | C02 | O01 | N25 | 179.9° | 180.0° |
| N03 | C02 | N25 | C26 | 176.7° | 180.0° |
| N03 | C02 | N25 | H19 | 3.3° | 0.0° |
| O01 | C02 | N25 | C26 | 3.2° | 0.0° |
| O01 | C02 | N03 | H16 | 175.7° | 175.4° |
| O01 | C02 | N25 | H19 | 176.8° | 180.0° |
| C02 | N25 | C26 | H19 | 180.0° | 180.0° |
| C02 | N25 | C26 | S30 | 2.2° | 0.3° |
| C02 | N25 | C26 | N27 | 174.8° | 180.0° |
| N25 | C02 | N03 | H16 | 4.2° | 4.6° |
| N25 | C26 | S30 | N27 | 177.3° | 179.8° |
| N25 | C26 | S30 | C29 | 177.9° | 179.8° |
| N25 | C26 | N27 | C28 | 178.1° | 180.0° |
| S30 | C26 | N27 | C28 | 0.7° | 0.2° |
| C26 | S30 | C29 | C28 | 0.4° | 0.2° |
| C26 | S30 | C29 | H15 | 179.6° | 179.8° |
| S30 | C26 | N25 | H19 | 177.8° | 179.7° |
| C29 | S30 | C26 | N27 | 0.7° | 0.0° |
| S30 | C29 | C28 | N27 | 0.1° | 0.3° |
| S30 | C29 | C28 | H15 | 180.0° | 180.0° |
| S30 | C29 | C28 | H6 | 179.9° | 180.0° |
| C26 | N27 | C28 | C29 | 0.4° | 0.4° |
| C26 | N27 | C28 | H6 | 179.6° | 180.0° |
| N27 | C26 | N25 | H19 | 5.2° | 0.1° |
| N27 | C28 | C29 | H6 | 180.0° | 179.6° |
| N27 | C28 | C29 | H15 | 180.0° | 179.6° |
| H1 | C10 | C09 | H8 | 164.9° | 60.0° |
| H1 | C10 | C09 | H9 | 72.5° | 180.0° |
| H2 | C10 | C09 | H8 | 45.7° | 180.0° |
| H2 | C10 | C09 | H9 | 168.3° | 60.0° |
| H3 | C17 | C16 | H11 | 0.2° | 0.3° |
| H3 | C17 | C18 | H12 | 0.2° | 0.1° |
| H4 | C22 | C23 | H14 | 0.2° | 0.3° |
| H5 | C24 | C23 | H14 | 0.4° | 0.0° |
| H6 | C28 | C29 | H15 | 0.1° | 0.0° |
| H8 | C09 | N08 | H17 | 175.1° | 135.1° |
| H9 | C09 | N08 | H17 | 62.3° | 105.0° |
| H10 | C12 | N13 | H18 | 0.0° | 0.0° |
| H12 | C18 | C19 | H13 | 0.5° | 0.5° |
