5H2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O11 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C1 | O2 | sing | 1.45Å | 1.48Å | |
| O2 | C3 | sing | 1.35Å | 1.36Å | |
| O4 | C3 | doub | 1.22Å | 1.21Å | |
| C3 | N5 | sing | 1.35Å | 1.37Å | |
| O11 | C10 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.52Å | 1.51Å | |
| C31 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.40Å | 1.39Å | |
| C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C15 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | S16 | sing | 1.75Å | 1.71Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.75Å | Aromatic |
| C17 | C19 | sing | 1.47Å | 1.48Å | |
| N20 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | N21 | sing | 1.28Å | 1.29Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N23 | sing | 1.37Å | 1.38Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.30Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N23 | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| N23 | C24 | sing | 1.40Å | 1.40Å | |
| C24 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | CL | sing | 1.74Å | 1.72Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C12 | C13 | 107.6° | 111.1° |
| C12 | O11 | C10 | 122.5° | 120.9° |
| O11 | C12 | H7 | 110.0° | 109.1° |
| O11 | C12 | H8 | 109.9° | 109.2° |
| C12 | C13 | C14 | 108.9° | 110.4° |
| C13 | C12 | H7 | 109.9° | 109.2° |
| C13 | C12 | H8 | 109.9° | 109.2° |
| C12 | C13 | H9 | 109.6° | 109.3° |
| C12 | C13 | H10 | 109.6° | 109.3° |
| C1 | O2 | C3 | 120.9° | 117.0° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| O2 | C1 | H4 | 109.5° | 109.5° |
| O2 | C1 | H5 | 109.5° | 109.5° |
| O2 | C3 | O4 | 118.7° | 120.0° |
| O2 | C3 | N5 | 116.8° | 120.1° |
| O4 | C3 | N5 | 124.4° | 120.0° |
| C3 | N5 | C6 | 134.9° | 120.1° |
| C3 | N5 | H2 | 112.6° | 119.9° |
| O11 | C10 | C31 | 120.4° | 122.2° |
| O11 | C10 | C9 | 121.5° | 118.1° |
| C13 | C14 | C18 | 119.2° | 125.2° |
| C13 | C14 | C15 | 127.4° | 121.5° |
| C14 | C13 | H9 | 109.6° | 109.3° |
| C14 | C13 | H10 | 109.6° | 109.3° |
| C10 | C31 | C6 | 121.8° | 119.8° |
| C31 | C10 | C9 | 117.8° | 119.6° |
| C10 | C31 | H17 | 119.1° | 120.1° |
| C31 | C6 | N5 | 113.3° | 119.8° |
| C31 | C6 | C7 | 120.9° | 120.4° |
| C6 | C31 | H17 | 119.1° | 120.1° |
| N5 | C6 | C7 | 125.8° | 119.8° |
| C6 | N5 | H2 | 112.6° | 120.0° |
| C10 | C9 | C15 | 121.8° | 117.5° |
| C10 | C9 | C8 | 119.9° | 120.3° |
| C6 | C7 | C8 | 118.6° | 120.3° |
| C6 | C7 | H1 | 120.7° | 119.9° |
| C18 | C14 | C15 | 113.4° | 113.3° |
| C14 | C18 | C17 | 116.1° | 115.4° |
| C14 | C18 | H11 | 121.9° | 122.3° |
| C14 | C15 | C9 | 133.4° | 121.7° |
| C14 | C15 | S16 | 108.6° | 110.5° |
| C15 | C9 | C8 | 118.1° | 122.2° |
| C9 | C15 | S16 | 117.7° | 127.8° |
| C9 | C8 | C7 | 120.9° | 119.5° |
| C9 | C8 | H6 | 119.6° | 120.3° |
| C18 | C17 | S16 | 108.0° | 109.7° |
| C18 | C17 | C19 | 126.5° | 125.1° |
| C17 | C18 | H11 | 122.0° | 122.3° |
| C8 | C7 | H1 | 120.7° | 119.8° |
| C7 | C8 | H6 | 119.5° | 120.2° |
| C15 | S16 | C17 | 93.8° | 91.1° |
| S16 | C17 | C19 | 125.4° | 125.1° |
| C17 | C19 | N20 | 125.9° | 126.6° |
| C17 | C19 | N23 | 127.0° | 126.6° |
| C19 | N20 | N21 | 109.2° | 109.8° |
| N20 | C19 | N23 | 107.1° | 106.9° |
| N20 | N21 | C22 | 110.4° | 110.2° |
| C26 | C25 | C24 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.9° | 120.1° |
| C26 | C25 | H13 | 120.0° | 120.0° |
| C25 | C26 | H14 | 119.5° | 120.0° |
| C25 | C24 | N23 | 120.9° | 120.1° |
| C25 | C24 | C29 | 118.4° | 119.8° |
| C24 | C25 | H13 | 120.0° | 120.0° |
| C19 | N23 | C22 | 105.3° | 105.7° |
| C19 | N23 | C24 | 128.7° | 127.1° |
| N21 | C22 | N23 | 108.0° | 107.5° |
| N21 | C22 | H12 | 126.0° | 126.2° |
| C26 | C27 | C28 | 119.8° | 120.2° |
| C27 | C26 | H14 | 119.5° | 120.0° |
| C26 | C27 | H15 | 120.1° | 119.9° |
| C22 | N23 | C24 | 126.1° | 127.2° |
| N23 | C22 | H12 | 126.0° | 126.3° |
| N23 | C24 | C29 | 120.7° | 120.1° |
| C24 | C29 | C28 | 121.8° | 119.9° |
| C24 | C29 | CL | 120.1° | 120.0° |
| C27 | C28 | C29 | 119.1° | 120.0° |
| C28 | C27 | H15 | 120.1° | 119.9° |
| C27 | C28 | H16 | 120.5° | 120.0° |
| C28 | C29 | CL | 118.1° | 120.0° |
| C29 | C28 | H16 | 120.5° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.1° |
| H9 | C13 | H10 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C12 | C13 | H7 | 119.7° | 120.4° |
| O11 | C12 | C13 | H8 | 119.7° | 120.5° |
| O11 | C12 | C13 | C14 | 74.9° | 42.9° |
| C12 | O11 | C10 | C31 | 133.9° | 102.8° |
| C12 | O11 | C10 | C9 | 52.8° | 78.9° |
| O11 | C12 | H7 | H8 | 120.9° | 119.2° |
| O11 | C12 | C13 | H9 | 165.2° | 163.2° |
| O11 | C12 | C13 | H10 | 45.0° | 77.3° |
| C13 | C12 | O11 | C10 | 94.8° | 45.7° |
| C12 | C13 | C14 | H9 | 119.9° | 120.3° |
| C12 | C13 | C14 | H10 | 119.9° | 120.2° |
| C12 | C13 | C14 | C18 | 145.9° | 111.5° |
| C12 | C13 | C14 | C15 | 36.6° | 68.4° |
| C13 | C12 | H7 | H8 | 120.8° | 119.2° |
| C12 | C13 | H9 | H10 | 120.2° | 119.5° |
| C1 | O2 | C3 | O4 | 176.1° | 0.0° |
| C1 | O2 | C3 | N5 | 4.8° | 179.9° |
| O2 | C1 | H3 | H4 | 120.0° | 120.0° |
| O2 | C1 | H3 | H5 | 120.0° | 120.1° |
| O2 | C1 | H4 | H5 | 120.0° | 120.0° |
| O2 | C3 | O4 | N5 | 179.1° | 179.9° |
| O2 | C3 | N5 | C6 | 174.4° | 175.5° |
| O2 | C3 | N5 | H2 | 5.5° | 4.5° |
| C3 | O2 | C1 | H3 | 180.0° | 180.0° |
| C3 | O2 | C1 | H4 | 60.0° | 60.0° |
| C3 | O2 | C1 | H5 | 60.0° | 60.0° |
| O4 | C3 | N5 | C6 | 6.4° | 4.6° |
| O4 | C3 | N5 | H2 | 173.6° | 175.4° |
| C3 | N5 | C6 | C31 | 154.0° | 144.7° |
| C3 | N5 | C6 | H2 | 180.0° | 179.9° |
| C3 | N5 | C6 | C7 | 24.2° | 35.2° |
| O11 | C10 | C31 | C9 | 173.6° | 178.3° |
| O11 | C10 | C31 | C6 | 177.0° | 176.7° |
| O11 | C10 | C9 | C15 | 6.6° | 4.6° |
| O11 | C10 | C9 | C8 | 177.7° | 176.3° |
| C10 | O11 | C12 | H7 | 24.9° | 166.1° |
| C10 | O11 | C12 | H8 | 145.5° | 74.7° |
| O11 | C10 | C31 | H17 | 3.0° | 3.6° |
| C13 | C14 | C18 | C15 | 177.8° | 180.0° |
| C13 | C14 | C15 | C9 | 7.4° | 0.3° |
| C13 | C14 | C18 | C17 | 178.7° | 179.7° |
| C13 | C14 | C15 | S16 | 179.4° | 179.3° |
| C14 | C13 | C12 | H7 | 44.8° | 77.5° |
| C14 | C13 | C12 | H8 | 165.4° | 163.4° |
| C14 | C13 | H9 | H10 | 120.3° | 119.5° |
| C13 | C14 | C18 | H11 | 1.3° | 0.2° |
| C10 | C31 | C6 | H17 | 180.0° | 179.7° |
| C10 | C31 | C6 | N5 | 177.7° | 179.9° |
| C10 | C31 | C6 | C7 | 0.6° | 0.1° |
| C31 | C10 | C9 | C15 | 179.9° | 177.0° |
| C31 | C10 | C9 | C8 | 4.2° | 2.1° |
| C31 | C6 | N5 | C7 | 178.2° | 180.0° |
| C6 | C31 | C10 | C9 | 3.4° | 1.6° |
| C31 | C6 | C7 | C8 | 1.3° | 1.0° |
| C31 | C6 | C7 | H1 | 178.7° | 179.3° |
| C31 | C6 | N5 | H2 | 26.0° | 35.2° |
| N5 | C6 | C7 | C8 | 179.4° | 179.1° |
| N5 | C6 | C7 | H1 | 0.6° | 0.6° |
| N5 | C6 | C31 | H17 | 2.4° | 0.4° |
| C10 | C9 | C15 | C14 | 3.0° | 45.4° |
| C10 | C9 | C15 | C8 | 175.8° | 179.1° |
| C10 | C9 | C8 | C7 | 2.4° | 1.1° |
| C10 | C9 | C15 | S16 | 175.7° | 135.1° |
| C10 | C9 | C8 | H6 | 177.6° | 178.9° |
| C9 | C10 | C31 | H17 | 176.6° | 178.1° |
| C6 | C7 | C8 | C9 | 0.4° | 0.5° |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C7 | C6 | N5 | H2 | 155.8° | 144.8° |
| C6 | C7 | C8 | H6 | 179.6° | 179.5° |
| C7 | C6 | C31 | H17 | 179.3° | 179.6° |
| C18 | C14 | C15 | C9 | 175.0° | 179.7° |
| C14 | C18 | C17 | H11 | 180.0° | 179.8° |
| C18 | C14 | C15 | S16 | 1.8° | 0.8° |
| C14 | C18 | C17 | S16 | 0.5° | 0.2° |
| C14 | C18 | C17 | C19 | 176.9° | 179.8° |
| C18 | C14 | C13 | H9 | 26.0° | 8.8° |
| C18 | C14 | C13 | H10 | 94.2° | 128.3° |
| C14 | C15 | C9 | S16 | 172.7° | 179.4° |
| C14 | C15 | C9 | C8 | 172.8° | 133.7° |
| C15 | C14 | C18 | C17 | 0.9° | 0.4° |
| C14 | C15 | S16 | C17 | 1.8° | 0.8° |
| C15 | C14 | C13 | H9 | 156.5° | 171.3° |
| C15 | C14 | C13 | H10 | 83.3° | 51.8° |
| C15 | C14 | C18 | H11 | 179.1° | 179.8° |
| C15 | C9 | C8 | C7 | 178.2° | 178.0° |
| C9 | C15 | S16 | C17 | 176.2° | 179.8° |
| C15 | C9 | C8 | H6 | 1.7° | 2.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C15 | S16 | 0.1° | 45.7° |
| C9 | C8 | C7 | H1 | 179.6° | 179.8° |
| C18 | C17 | S16 | C15 | 1.3° | 0.6° |
| C18 | C17 | S16 | C19 | 177.4° | 179.6° |
| C18 | C17 | C19 | N20 | 2.8° | 15.1° |
| C18 | C17 | C19 | N23 | 174.6° | 164.6° |
| C15 | S16 | C17 | C19 | 176.1° | 179.8° |
| S16 | C17 | C19 | N20 | 179.7° | 165.4° |
| S16 | C17 | C19 | N23 | 2.3° | 15.0° |
| S16 | C17 | C18 | H11 | 179.5° | 179.6° |
| C17 | C19 | N20 | N23 | 177.8° | 179.7° |
| C17 | C19 | N20 | N21 | 179.2° | 179.9° |
| C17 | C19 | N23 | C22 | 179.8° | 179.9° |
| C17 | C19 | N23 | C24 | 0.3° | 0.0° |
| C19 | C17 | C18 | H11 | 3.1° | 0.0° |
| C19 | N20 | N21 | C22 | 0.0° | 0.0° |
| N20 | C19 | N23 | C22 | 2.0° | 0.4° |
| N20 | C19 | N23 | C24 | 177.5° | 179.7° |
| N21 | N20 | C19 | N23 | 1.3° | 0.2° |
| N20 | N21 | C22 | N23 | 1.3° | 0.2° |
| N20 | N21 | C22 | H12 | 178.7° | 180.0° |
| C26 | C25 | C24 | H13 | 180.0° | 179.9° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | N23 | 179.8° | 180.0° |
| C26 | C25 | C24 | C29 | 0.1° | 0.3° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H15 | 179.8° | 180.0° |
| C25 | C24 | N23 | C19 | 91.9° | 114.7° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C25 | C24 | N23 | C22 | 88.7° | 65.4° |
| C25 | C24 | N23 | C29 | 179.9° | 179.7° |
| C25 | C24 | C29 | C28 | 0.5° | 0.6° |
| C25 | C24 | C29 | CL | 179.6° | 179.7° |
| C24 | C25 | C26 | H14 | 179.5° | 180.0° |
| C19 | N23 | C22 | N21 | 2.0° | 0.4° |
| C19 | N23 | C22 | C24 | 179.6° | 180.0° |
| C19 | N23 | C24 | C29 | 88.3° | 65.0° |
| C19 | N23 | C22 | H12 | 178.0° | 179.9° |
| N21 | C22 | N23 | H12 | 180.0° | 179.7° |
| N21 | C22 | N23 | C24 | 177.6° | 179.7° |
| C26 | C27 | C28 | H15 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.4° | 0.3° |
| C27 | C26 | C25 | H13 | 179.6° | 179.9° |
| C26 | C27 | C28 | H16 | 179.6° | 179.9° |
| C22 | N23 | C24 | C29 | 91.2° | 114.9° |
| N23 | C24 | C29 | C28 | 179.6° | 179.7° |
| N23 | C24 | C29 | CL | 0.5° | 0.0° |
| C24 | N23 | C22 | H12 | 2.4° | 0.1° |
| N23 | C24 | C25 | H13 | 0.2° | 0.0° |
| C24 | C29 | C28 | C27 | 0.8° | 0.6° |
| C24 | C29 | C28 | CL | 179.1° | 179.7° |
| C29 | C24 | C25 | H13 | 179.9° | 179.8° |
| C24 | C29 | C28 | H16 | 179.3° | 179.7° |
| C27 | C28 | C29 | H16 | 180.0° | 179.8° |
| C27 | C28 | C29 | CL | 179.9° | 179.7° |
| C28 | C27 | C26 | H14 | 179.8° | 180.0° |
| C29 | C28 | C27 | H15 | 179.6° | 179.8° |
| CL | C29 | C28 | H16 | 0.2° | 0.0° |
| H1 | C7 | C8 | H6 | 0.4° | 0.2° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |
| H7 | C12 | C13 | H9 | 75.1° | 42.8° |
| H7 | C12 | C13 | H10 | 164.7° | 162.3° |
| H8 | C12 | C13 | H9 | 45.5° | 76.3° |
| H8 | C12 | C13 | H10 | 74.7° | 43.2° |
| H13 | C25 | C26 | H14 | 0.4° | 0.0° |
| H14 | C26 | C27 | H15 | 0.2° | 0.0° |
| H15 | C27 | C28 | H16 | 0.4° | 0.0° |
