H2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| O29 | C25 | sing | 1.36Å | 1.38Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.33Å | |
| C22 | C20 | sing | 1.48Å | 1.49Å | |
| C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.41Å | Aromatic |
| C19 | N6 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.32Å | Aromatic |
| N6 | C9 | sing | 1.35Å | 1.47Å | |
| O18 | C9 | doub | 1.21Å | 1.29Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C9 | N1 | sing | 1.34Å | 1.34Å | |
| C8 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | S1 | sing | 1.81Å | 1.66Å | |
| C15 | C12 | sing | 1.53Å | 1.53Å | |
| S1 | C12 | sing | 1.81Å | 1.72Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.35Å | 1.26Å | |
| N2 | O5 | sing | 1.42Å | 1.39Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | O29 | C25 | 123.5° | 117.0° |
| O29 | C30 | H302 | 109.5° | 109.5° |
| O29 | C30 | H301 | 109.5° | 109.5° |
| O29 | C30 | H303 | 109.5° | 109.4° |
| O29 | C25 | C24 | 118.1° | 119.9° |
| O29 | C25 | C26 | 121.8° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.1° |
| C25 | C24 | C23 | 120.6° | 120.1° |
| C25 | C24 | H24 | 119.7° | 119.9° |
| C25 | C26 | C27 | 121.1° | 120.1° |
| C25 | C26 | H26 | 119.5° | 120.0° |
| C24 | C23 | C22 | 120.4° | 119.9° |
| C24 | C23 | H23 | 119.8° | 120.1° |
| C23 | C24 | H24 | 119.7° | 119.9° |
| C26 | C27 | C22 | 119.3° | 119.9° |
| C26 | C27 | F28 | 121.1° | 120.1° |
| C27 | C26 | H26 | 119.4° | 120.0° |
| C23 | C22 | C27 | 118.5° | 119.8° |
| C23 | C22 | C20 | 118.9° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C22 | C27 | F28 | 119.6° | 120.0° |
| C27 | C22 | C20 | 122.6° | 120.1° |
| C22 | C20 | C19 | 122.3° | 126.8° |
| C22 | C20 | C21 | 129.6° | 126.7° |
| C19 | C20 | C21 | 107.9° | 106.5° |
| C20 | C19 | N6 | 105.3° | 108.5° |
| C20 | C19 | H19 | 127.3° | 125.7° |
| C20 | C21 | C7 | 106.9° | 106.6° |
| C20 | C21 | H21 | 126.5° | 126.7° |
| C19 | N6 | C7 | 113.2° | 108.9° |
| C19 | N6 | C9 | 137.2° | 140.8° |
| N6 | C19 | H19 | 127.4° | 125.7° |
| C21 | C7 | N6 | 106.7° | 109.4° |
| C21 | C7 | C8 | 140.7° | 144.5° |
| C7 | C21 | H21 | 126.5° | 126.7° |
| C7 | N6 | C9 | 109.6° | 110.4° |
| N6 | C7 | C8 | 112.6° | 106.1° |
| N6 | C9 | O18 | 124.8° | 123.6° |
| N6 | C9 | N1 | 104.7° | 112.8° |
| O18 | C9 | N1 | 130.5° | 123.6° |
| C7 | C8 | N1 | 98.5° | 103.6° |
| C7 | C8 | H82 | 112.2° | 110.6° |
| C7 | C8 | H81 | 112.1° | 110.6° |
| C9 | N1 | C8 | 114.6° | 107.2° |
| C9 | N1 | C10 | 129.1° | 126.4° |
| C8 | N1 | C10 | 116.2° | 126.4° |
| N1 | C8 | H82 | 112.1° | 110.6° |
| N1 | C8 | H81 | 112.2° | 110.6° |
| N1 | C10 | C11 | 104.5° | 109.5° |
| N1 | C10 | H102 | 110.7° | 109.5° |
| N1 | C10 | H101 | 110.7° | 109.5° |
| C10 | C11 | C12 | 119.8° | 109.5° |
| C11 | C10 | H102 | 110.7° | 109.5° |
| C11 | C10 | H101 | 110.7° | 109.4° |
| C10 | C11 | H112 | 106.8° | 109.4° |
| C10 | C11 | H111 | 106.8° | 109.5° |
| O2 | S1 | C14 | 107.7° | 108.6° |
| O2 | S1 | C12 | 112.7° | 108.5° |
| O2 | S1 | O3 | 108.9° | 119.2° |
| C11 | C12 | C15 | 107.8° | 109.5° |
| C11 | C12 | S1 | 113.0° | 109.4° |
| C11 | C12 | C13 | 109.8° | 109.5° |
| C12 | C11 | H112 | 106.8° | 109.5° |
| C12 | C11 | H111 | 106.9° | 109.5° |
| C14 | S1 | C12 | 109.6° | 101.9° |
| C14 | S1 | O3 | 110.7° | 108.6° |
| S1 | C14 | H142 | 109.5° | 109.5° |
| S1 | C14 | H141 | 109.5° | 109.5° |
| S1 | C14 | H143 | 109.4° | 109.5° |
| C15 | C12 | S1 | 109.4° | 109.5° |
| C15 | C12 | C13 | 107.3° | 109.5° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.4° |
| C12 | C15 | H151 | 109.5° | 109.4° |
| C12 | S1 | O3 | 107.2° | 108.6° |
| S1 | C12 | C13 | 109.3° | 109.5° |
| C12 | C13 | O4 | 124.1° | 120.0° |
| C12 | C13 | N2 | 116.7° | 120.0° |
| O4 | C13 | N2 | 119.2° | 120.0° |
| C13 | N2 | O5 | 112.7° | 120.0° |
| C13 | N2 | H1 | 123.7° | 120.0° |
| O5 | N2 | H1 | 123.6° | 120.0° |
| N2 | O5 | HO5 | 109.5° | 114.0° |
| H82 | C8 | H81 | 109.5° | 110.6° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.4° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.4° | 109.5° |
| H302 | C30 | H301 | 109.4° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | O29 | C25 | C24 | 177.6° | 180.0° |
| C30 | O29 | C25 | C26 | 1.3° | 0.0° |
| O29 | C30 | H302 | H301 | 120.0° | 120.0° |
| O29 | C30 | H302 | H303 | 120.0° | 119.9° |
| O29 | C30 | H301 | H303 | 120.0° | 119.9° |
| O29 | C25 | C24 | C26 | 179.0° | 180.0° |
| O29 | C25 | C24 | C23 | 179.9° | 180.0° |
| O29 | C25 | C26 | C27 | 179.6° | 179.8° |
| O29 | C25 | C24 | H24 | 0.1° | 0.0° |
| O29 | C25 | C26 | H26 | 0.5° | 0.0° |
| C25 | O29 | C30 | H302 | 180.0° | 60.0° |
| C25 | O29 | C30 | H301 | 60.0° | 60.0° |
| C25 | O29 | C30 | H303 | 60.0° | 180.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.6° | 0.3° |
| C25 | C24 | C23 | C22 | 2.3° | 0.0° |
| C25 | C24 | C23 | H23 | 177.7° | 180.0° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| C26 | C25 | C24 | C23 | 1.1° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | C22 | 1.3° | 0.5° |
| C25 | C26 | C27 | F28 | 179.9° | 180.0° |
| C26 | C25 | C24 | H24 | 178.9° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 2.9° | 0.3° |
| C24 | C23 | C22 | C20 | 179.8° | 180.0° |
| C26 | C27 | C22 | C23 | 2.4° | 0.5° |
| C26 | C27 | C22 | F28 | 178.9° | 179.5° |
| C26 | C27 | C22 | C20 | 179.1° | 179.8° |
| C23 | C22 | C27 | C20 | 176.7° | 179.7° |
| C23 | C22 | C27 | F28 | 178.8° | 179.9° |
| C23 | C22 | C20 | C19 | 39.6° | 50.0° |
| C23 | C22 | C20 | C21 | 136.5° | 130.3° |
| C22 | C23 | C24 | H24 | 177.7° | 180.0° |
| C27 | C22 | C20 | C19 | 143.7° | 129.7° |
| C27 | C22 | C20 | C21 | 40.2° | 50.1° |
| C27 | C22 | C23 | H23 | 177.1° | 179.8° |
| C22 | C27 | C26 | H26 | 178.8° | 179.7° |
| F28 | C27 | C22 | C20 | 2.0° | 0.3° |
| F28 | C27 | C26 | H26 | 0.1° | 0.2° |
| C22 | C20 | C19 | C21 | 176.8° | 179.8° |
| C22 | C20 | C19 | N6 | 177.2° | 180.0° |
| C22 | C20 | C21 | C7 | 177.3° | 179.9° |
| C22 | C20 | C19 | H19 | 2.8° | 0.1° |
| C22 | C20 | C21 | H21 | 2.7° | 0.2° |
| C20 | C22 | C23 | H23 | 0.2° | 0.1° |
| C20 | C19 | N6 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | C7 | 0.8° | 0.3° |
| C20 | C19 | N6 | C7 | 0.3° | 0.1° |
| C20 | C19 | N6 | C9 | 179.4° | 179.3° |
| C19 | C20 | C21 | H21 | 179.2° | 179.6° |
| C21 | C20 | C19 | N6 | 0.3° | 0.2° |
| C20 | C21 | C7 | H21 | 180.0° | 179.9° |
| C20 | C21 | C7 | N6 | 1.0° | 0.3° |
| C20 | C21 | C7 | C8 | 179.4° | 180.0° |
| C21 | C20 | C19 | H19 | 179.7° | 179.9° |
| C19 | N6 | C7 | C21 | 0.8° | 0.1° |
| C19 | N6 | C7 | C9 | 179.3° | 179.6° |
| C19 | N6 | C9 | O18 | 0.4° | 0.5° |
| C19 | N6 | C7 | C8 | 179.7° | 180.0° |
| C19 | N6 | C9 | N1 | 179.3° | 179.8° |
| C21 | C7 | N6 | C8 | 178.9° | 179.8° |
| C21 | C7 | N6 | C9 | 179.8° | 179.7° |
| C21 | C7 | C8 | N1 | 179.5° | 180.0° |
| C21 | C7 | C8 | H82 | 61.3° | 61.4° |
| C21 | C7 | C8 | H81 | 62.3° | 61.5° |
| C7 | N6 | C9 | O18 | 179.6° | 179.8° |
| C7 | N6 | C9 | N1 | 0.2° | 0.5° |
| N6 | C7 | C8 | N1 | 1.2° | 0.3° |
| N6 | C7 | C8 | H82 | 117.0° | 118.8° |
| N6 | C7 | C8 | H81 | 119.4° | 118.2° |
| C7 | N6 | C19 | H19 | 179.7° | 180.0° |
| N6 | C7 | C21 | H21 | 179.0° | 179.6° |
| N6 | C9 | O18 | N1 | 179.7° | 179.6° |
| C9 | N6 | C7 | C8 | 0.9° | 0.5° |
| N6 | C9 | N1 | C8 | 0.6° | 0.3° |
| N6 | C9 | N1 | C10 | 176.6° | 179.7° |
| C9 | N6 | C19 | H19 | 0.6° | 0.6° |
| O18 | C9 | N1 | C8 | 179.6° | 180.0° |
| O18 | C9 | N1 | C10 | 3.7° | 0.1° |
| C7 | C8 | N1 | C9 | 1.0° | 0.0° |
| C7 | C8 | N1 | H82 | 118.2° | 118.5° |
| C7 | C8 | N1 | H81 | 118.2° | 118.5° |
| C7 | C8 | N1 | C10 | 177.6° | 180.0° |
| C7 | C8 | H82 | H81 | 125.1° | 122.9° |
| C8 | C7 | C21 | H21 | 0.6° | 0.1° |
| C9 | N1 | C8 | C10 | 176.5° | 180.0° |
| C9 | N1 | C10 | C11 | 86.6° | 90.0° |
| C9 | N1 | C8 | H82 | 117.2° | 118.5° |
| C9 | N1 | C8 | H81 | 119.2° | 118.5° |
| C9 | N1 | C10 | H102 | 154.2° | 150.0° |
| C9 | N1 | C10 | H101 | 32.7° | 30.0° |
| C8 | N1 | C10 | C11 | 89.4° | 90.0° |
| N1 | C8 | H82 | H81 | 125.1° | 122.9° |
| C8 | N1 | C10 | H102 | 29.8° | 29.9° |
| C8 | N1 | C10 | H101 | 151.4° | 150.0° |
| N1 | C10 | C11 | H102 | 119.2° | 120.0° |
| N1 | C10 | C11 | H101 | 119.2° | 120.0° |
| N1 | C10 | C11 | C12 | 167.8° | 174.4° |
| C10 | N1 | C8 | H82 | 59.4° | 61.5° |
| C10 | N1 | C8 | H81 | 64.3° | 61.5° |
| N1 | C10 | H102 | H101 | 122.3° | 120.0° |
| N1 | C10 | C11 | H112 | 46.4° | 65.6° |
| N1 | C10 | C11 | H111 | 70.7° | 54.4° |
| C10 | C11 | C12 | H112 | 121.4° | 120.0° |
| C10 | C11 | C12 | H111 | 121.5° | 120.0° |
| C10 | C11 | C12 | C15 | 59.6° | 54.3° |
| C10 | C11 | C12 | S1 | 179.3° | 65.6° |
| C10 | C11 | C12 | C13 | 57.0° | 174.4° |
| C11 | C10 | H102 | H101 | 122.3° | 120.0° |
| C10 | C11 | H112 | H111 | 115.3° | 120.0° |
| O2 | S1 | C12 | C11 | 73.1° | 170.9° |
| O2 | S1 | C14 | C12 | 122.9° | 114.5° |
| O2 | S1 | C14 | O3 | 119.0° | 131.0° |
| O2 | S1 | C12 | C15 | 47.0° | 69.1° |
| O2 | S1 | C12 | O3 | 119.8° | 131.0° |
| O2 | S1 | C12 | C13 | 164.3° | 50.9° |
| O2 | S1 | C14 | H142 | 180.0° | 65.5° |
| O2 | S1 | C14 | H141 | 60.0° | 174.5° |
| O2 | S1 | C14 | H143 | 60.0° | 54.5° |
| C11 | C12 | S1 | C14 | 46.8° | 56.5° |
| C11 | C12 | C15 | S1 | 123.3° | 119.9° |
| C11 | C12 | C15 | C13 | 118.2° | 120.1° |
| C11 | C12 | S1 | C13 | 122.6° | 120.0° |
| C11 | C12 | S1 | O3 | 167.1° | 58.0° |
| C11 | C12 | C13 | O4 | 63.0° | 15.0° |
| C11 | C12 | C13 | N2 | 116.5° | 165.0° |
| C12 | C11 | C10 | H102 | 73.0° | 65.6° |
| C12 | C11 | C10 | H101 | 48.6° | 54.4° |
| C12 | C11 | H112 | H111 | 115.4° | 120.0° |
| C11 | C12 | C15 | H153 | 180.0° | 59.9° |
| C11 | C12 | C15 | H152 | 60.0° | 180.0° |
| C11 | C12 | C15 | H151 | 60.0° | 60.0° |
| C14 | S1 | C12 | C15 | 167.0° | 176.4° |
| C14 | S1 | C12 | O3 | 120.2° | 114.5° |
| C14 | S1 | C12 | C13 | 75.8° | 63.6° |
| S1 | C14 | H142 | H141 | 120.0° | 120.0° |
| S1 | C14 | H142 | H143 | 120.0° | 120.0° |
| S1 | C14 | H141 | H143 | 120.0° | 120.0° |
| C15 | C12 | S1 | C13 | 117.2° | 120.0° |
| C15 | C12 | S1 | O3 | 72.8° | 61.9° |
| C15 | C12 | C13 | O4 | 180.0° | 105.0° |
| C15 | C12 | C13 | N2 | 0.4° | 75.0° |
| C15 | C12 | C11 | H112 | 61.8° | 174.3° |
| C15 | C12 | C11 | H111 | 178.9° | 65.7° |
| C12 | C15 | H153 | H152 | 120.0° | 120.0° |
| C12 | C15 | H153 | H151 | 120.0° | 120.0° |
| C12 | C15 | H152 | H151 | 120.0° | 120.0° |
| S1 | C12 | C13 | O4 | 61.5° | 135.0° |
| S1 | C12 | C13 | N2 | 119.0° | 45.0° |
| S1 | C12 | C11 | H112 | 59.3° | 54.4° |
| S1 | C12 | C11 | H111 | 57.8° | 174.4° |
| C12 | S1 | C14 | H142 | 57.0° | 180.0° |
| C12 | S1 | C14 | H141 | 177.1° | 60.0° |
| C12 | S1 | C14 | H143 | 62.9° | 60.0° |
| S1 | C12 | C15 | H153 | 56.7° | 60.0° |
| S1 | C12 | C15 | H152 | 176.8° | 60.0° |
| S1 | C12 | C15 | H151 | 63.3° | 180.0° |
| O3 | S1 | C12 | C13 | 44.5° | 178.1° |
| O3 | S1 | C14 | H142 | 61.1° | 65.5° |
| O3 | S1 | C14 | H141 | 59.0° | 54.5° |
| O3 | S1 | C14 | H143 | 179.0° | 174.5° |
| C12 | C13 | O4 | N2 | 179.5° | 180.0° |
| C12 | C13 | N2 | O5 | 179.5° | 180.0° |
| C13 | C12 | C11 | H112 | 178.4° | 65.6° |
| C13 | C12 | C11 | H111 | 64.5° | 54.4° |
| C13 | C12 | C15 | H153 | 61.8° | 180.0° |
| C13 | C12 | C15 | H152 | 58.2° | 60.0° |
| C13 | C12 | C15 | H151 | 178.2° | 60.0° |
| C12 | C13 | N2 | H1 | 0.5° | 0.0° |
| O4 | C13 | N2 | O5 | 0.1° | 0.0° |
| O4 | C13 | N2 | H1 | 179.9° | 180.0° |
| C13 | N2 | O5 | H1 | 180.0° | 180.0° |
| C13 | N2 | O5 | HO5 | 0.0° | 180.0° |
| H102 | C10 | C11 | H112 | 165.6° | 54.4° |
| H102 | C10 | C11 | H111 | 48.5° | 174.4° |
| H101 | C10 | C11 | H112 | 72.8° | 174.4° |
| H101 | C10 | C11 | H111 | 170.1° | 65.6° |
| H142 | C14 | H141 | H143 | 120.0° | 119.9° |
| H153 | C15 | H152 | H151 | 119.9° | 120.0° |
| H23 | C23 | C24 | H24 | 2.3° | 0.1° |
| H302 | C30 | H301 | H303 | 120.0° | 120.0° |
| H1 | N2 | O5 | HO5 | 180.0° | 0.0° |
