6H0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N3 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N26 | S24 | sing | 1.66Å | 1.60Å | |
| O25 | S24 | doub | 1.42Å | 1.54Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.38Å | |
| S24 | C21 | sing | 1.76Å | 1.70Å | |
| S24 | O27 | doub | 1.42Å | 1.52Å | |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| N15 | C16 | sing | 1.35Å | 1.35Å | |
| C18 | C16 | sing | 1.48Å | 1.43Å | |
| C18 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.41Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 122.6° | 120.0° |
| O1 | C2 | H1 | 118.7° | 120.0° |
| C2 | N3 | C4 | 123.2° | 120.0° |
| N3 | C2 | H1 | 118.7° | 120.0° |
| C2 | N3 | H11 | 118.4° | 120.0° |
| N3 | C4 | C5 | 110.9° | 109.5° |
| N3 | C4 | H2 | 109.1° | 109.4° |
| N3 | C4 | H3 | 109.1° | 109.5° |
| C4 | N3 | H11 | 118.4° | 120.0° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | C7 | 108.9° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.6° | 109.4° |
| C5 | C6 | H7 | 109.6° | 109.5° |
| C6 | C7 | O7 | 110.1° | 109.5° |
| C7 | C6 | H6 | 109.6° | 109.4° |
| C7 | C6 | H7 | 109.6° | 109.5° |
| C6 | C7 | H8 | 109.3° | 109.5° |
| C6 | C7 | H9 | 109.3° | 109.5° |
| N26 | S24 | O25 | 107.9° | 106.4° |
| N26 | S24 | C21 | 107.0° | 107.2° |
| N26 | S24 | O27 | 120.2° | 106.4° |
| S24 | N26 | H20 | 109.5° | 120.0° |
| S24 | N26 | H21 | 109.5° | 120.0° |
| O25 | S24 | C21 | 109.0° | 106.4° |
| O25 | S24 | O27 | 104.1° | 123.2° |
| C7 | O7 | C8 | 117.6° | 117.0° |
| O7 | C7 | H8 | 109.3° | 109.5° |
| O7 | C7 | H9 | 109.3° | 109.5° |
| C19 | C20 | C21 | 120.9° | 120.1° |
| C20 | C19 | C18 | 122.7° | 119.9° |
| C20 | C19 | H18 | 118.6° | 120.1° |
| C19 | C20 | H19 | 119.5° | 119.9° |
| C20 | C21 | S24 | 120.5° | 119.8° |
| C20 | C21 | C22 | 117.9° | 120.3° |
| C21 | C20 | H19 | 119.5° | 120.0° |
| O7 | C8 | C13 | 124.2° | 120.1° |
| O7 | C8 | C9 | 116.9° | 120.1° |
| C21 | S24 | O27 | 108.3° | 106.4° |
| S24 | C21 | C22 | 121.5° | 119.8° |
| C19 | C18 | C16 | 124.1° | 120.2° |
| C19 | C18 | C23 | 115.7° | 119.7° |
| C18 | C19 | H18 | 118.6° | 120.0° |
| C21 | C22 | C23 | 121.2° | 120.1° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C13 | C8 | C9 | 119.0° | 119.9° |
| C8 | C13 | C12 | 121.6° | 120.0° |
| C8 | C13 | H12 | 119.2° | 120.1° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C13 | C12 | C14 | 119.2° | 120.0° |
| C13 | C12 | C11 | 118.5° | 120.0° |
| C12 | C13 | H12 | 119.2° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C10 | C9 | H10 | 120.1° | 120.1° |
| C9 | C10 | H13 | 119.6° | 120.0° |
| C14 | N15 | C16 | 123.8° | 120.0° |
| N15 | C14 | C12 | 113.5° | 109.5° |
| N15 | C14 | H15 | 108.5° | 109.4° |
| N15 | C14 | H16 | 108.5° | 109.4° |
| C14 | N15 | H17 | 118.1° | 120.0° |
| N15 | C16 | C18 | 119.3° | 120.0° |
| N15 | C16 | O17 | 120.1° | 120.0° |
| C16 | N15 | H17 | 118.1° | 120.0° |
| C16 | C18 | C23 | 120.2° | 120.1° |
| C18 | C16 | O17 | 120.5° | 120.0° |
| C18 | C23 | C22 | 121.6° | 119.8° |
| C18 | C23 | H23 | 119.2° | 120.1° |
| C14 | C12 | C11 | 122.3° | 120.0° |
| C12 | C14 | H15 | 108.5° | 109.5° |
| C12 | C14 | H16 | 108.5° | 109.5° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | H14 | 119.8° | 119.9° |
| C23 | C22 | H22 | 119.4° | 119.9° |
| C22 | C23 | H23 | 119.2° | 120.1° |
| C11 | C10 | H13 | 119.6° | 120.0° |
| C10 | C11 | H14 | 119.8° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H20 | N26 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | H1 | 180.0° | 179.6° |
| O1 | C2 | N3 | C4 | 9.6° | 0.1° |
| O1 | C2 | N3 | H11 | 170.4° | 180.0° |
| C2 | N3 | C4 | H11 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 120.6° | 180.0° |
| C2 | N3 | C4 | H2 | 119.1° | 60.1° |
| C2 | N3 | C4 | H3 | 0.4° | 60.0° |
| N3 | C4 | C5 | H2 | 120.2° | 120.0° |
| N3 | C4 | C5 | H3 | 120.2° | 120.0° |
| N3 | C4 | C5 | C6 | 73.4° | 180.0° |
| C4 | N3 | C2 | H1 | 170.4° | 179.7° |
| N3 | C4 | H2 | H3 | 119.3° | 120.0° |
| N3 | C4 | C5 | H4 | 166.5° | 59.9° |
| N3 | C4 | C5 | H5 | 46.7° | 60.0° |
| C4 | C5 | C6 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 151.4° | 180.0° |
| C5 | C4 | H2 | H3 | 119.3° | 120.0° |
| C4 | C5 | H4 | H5 | 119.7° | 120.0° |
| C4 | C5 | C6 | H6 | 88.7° | 60.0° |
| C4 | C5 | C6 | H7 | 31.5° | 60.0° |
| C5 | C4 | N3 | H11 | 59.4° | 0.1° |
| C5 | C6 | C7 | H6 | 119.9° | 120.0° |
| C5 | C6 | C7 | H7 | 119.9° | 120.0° |
| C5 | C6 | C7 | O7 | 60.5° | 180.0° |
| C6 | C5 | C4 | H2 | 46.9° | 60.0° |
| C6 | C5 | C4 | H3 | 166.4° | 60.0° |
| C6 | C5 | H4 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | H7 | 120.3° | 120.0° |
| C5 | C6 | C7 | H8 | 179.4° | 60.0° |
| C5 | C6 | C7 | H9 | 59.6° | 59.9° |
| C6 | C7 | O7 | H8 | 120.1° | 120.0° |
| C6 | C7 | O7 | H9 | 120.1° | 120.0° |
| C6 | C7 | O7 | C8 | 176.3° | 180.0° |
| C7 | C6 | C5 | H4 | 31.3° | 60.0° |
| C7 | C6 | C5 | H5 | 88.5° | 60.0° |
| C7 | C6 | H6 | H7 | 120.2° | 120.0° |
| C6 | C7 | H8 | H9 | 119.7° | 119.9° |
| N26 | S24 | O25 | C21 | 115.8° | 114.1° |
| N26 | S24 | O25 | O27 | 128.8° | 123.0° |
| N26 | S24 | C21 | C20 | 34.0° | 90.0° |
| N26 | S24 | C21 | O27 | 131.0° | 113.5° |
| N26 | S24 | C21 | C22 | 144.6° | 89.9° |
| S24 | N26 | H20 | H21 | 120.0° | 180.0° |
| O25 | S24 | C21 | C20 | 82.4° | 23.5° |
| O25 | S24 | C21 | O27 | 112.6° | 132.9° |
| O25 | S24 | C21 | C22 | 99.1° | 156.5° |
| O25 | S24 | N26 | H20 | 180.0° | 113.5° |
| O25 | S24 | N26 | H21 | 60.0° | 66.5° |
| C7 | O7 | C8 | C13 | 4.9° | 180.0° |
| C7 | O7 | C8 | C9 | 174.7° | 0.3° |
| O7 | C7 | C6 | H6 | 59.4° | 60.0° |
| O7 | C7 | C6 | H7 | 179.6° | 60.0° |
| O7 | C7 | H8 | H9 | 119.8° | 120.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | S24 | 179.3° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.7° | 0.1° |
| C20 | C19 | C18 | C16 | 179.6° | 179.9° |
| C20 | C19 | C18 | C23 | 1.9° | 0.2° |
| C20 | C21 | S24 | C22 | 178.5° | 179.9° |
| C20 | C21 | S24 | O27 | 165.0° | 156.5° |
| C21 | C20 | C19 | C18 | 0.6° | 0.1° |
| C20 | C21 | C22 | C23 | 0.7° | 0.1° |
| C21 | C20 | C19 | H18 | 179.4° | 180.0° |
| C20 | C21 | C22 | H22 | 179.3° | 180.0° |
| O7 | C8 | C13 | C9 | 179.6° | 179.7° |
| O7 | C8 | C13 | C12 | 179.4° | 179.7° |
| O7 | C8 | C9 | C10 | 179.4° | 179.8° |
| C8 | O7 | C7 | H8 | 56.2° | 60.0° |
| C8 | O7 | C7 | H9 | 63.7° | 60.0° |
| O7 | C8 | C9 | H10 | 0.6° | 0.2° |
| O7 | C8 | C13 | H12 | 0.6° | 0.3° |
| S24 | C21 | C22 | C23 | 179.2° | 179.8° |
| S24 | C21 | C20 | H19 | 0.7° | 0.0° |
| C21 | S24 | N26 | H20 | 62.9° | 0.0° |
| C21 | S24 | N26 | H21 | 57.2° | 180.0° |
| S24 | C21 | C22 | H22 | 0.8° | 0.0° |
| O27 | S24 | C21 | C22 | 13.6° | 23.6° |
| O27 | S24 | N26 | H20 | 61.1° | 113.6° |
| O27 | S24 | N26 | H21 | 178.9° | 66.5° |
| C19 | C18 | C16 | N15 | 0.7° | 0.2° |
| C19 | C18 | C16 | C23 | 177.6° | 179.7° |
| C19 | C18 | C23 | C22 | 2.0° | 0.5° |
| C19 | C18 | C16 | O17 | 176.2° | 179.7° |
| C18 | C19 | C20 | H19 | 179.4° | 180.0° |
| C19 | C18 | C23 | H23 | 178.0° | 179.8° |
| C21 | C22 | C23 | C18 | 0.7° | 0.4° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C20 | H19 | 179.2° | 180.0° |
| C21 | C22 | C23 | H23 | 179.2° | 179.8° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C13 | C12 | C14 | 178.7° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | C9 | H10 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | H12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.8° | 179.9° |
| C13 | C12 | C14 | N15 | 119.6° | 90.0° |
| C13 | C12 | C14 | C11 | 178.6° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C14 | H15 | 1.0° | 150.0° |
| C13 | C12 | C14 | H16 | 119.8° | 29.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | H14 | 179.9° | 180.0° |
| C14 | N15 | C16 | H17 | 180.0° | 180.0° |
| C14 | N15 | C16 | C18 | 177.9° | 180.0° |
| N15 | C14 | C12 | H15 | 120.6° | 120.0° |
| N15 | C14 | C12 | H16 | 120.6° | 120.0° |
| N15 | C14 | C12 | C11 | 61.8° | 90.0° |
| C14 | N15 | C16 | O17 | 0.9° | 0.0° |
| N15 | C14 | H15 | H16 | 118.2° | 119.9° |
| N15 | C16 | C18 | O17 | 177.0° | 180.0° |
| N15 | C16 | C18 | C23 | 178.3° | 180.0° |
| C16 | N15 | C14 | C12 | 93.1° | 180.0° |
| C16 | N15 | C14 | H15 | 146.3° | 60.0° |
| C16 | N15 | C14 | H16 | 27.5° | 60.0° |
| C16 | C18 | C23 | C22 | 179.7° | 179.8° |
| C18 | C16 | N15 | H17 | 2.1° | 0.0° |
| C16 | C18 | C19 | H18 | 0.4° | 0.0° |
| C16 | C18 | C23 | H23 | 0.3° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C18 | C16 | O17 | 1.3° | 0.0° |
| C23 | C18 | C19 | H18 | 178.1° | 179.7° |
| C18 | C23 | C22 | H22 | 179.3° | 179.7° |
| C14 | C12 | C11 | C10 | 178.7° | 179.9° |
| C14 | C12 | C13 | H12 | 1.3° | 0.0° |
| C14 | C12 | C11 | H14 | 1.4° | 0.0° |
| C12 | C14 | H15 | H16 | 118.2° | 120.0° |
| C12 | C14 | N15 | H17 | 86.9° | 0.0° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C12 | C11 | C10 | H13 | 179.9° | 179.9° |
| C11 | C12 | C14 | H15 | 177.6° | 30.0° |
| C11 | C12 | C14 | H16 | 58.8° | 150.0° |
| C11 | C10 | C9 | H10 | 179.8° | 179.9° |
| O17 | C16 | N15 | H17 | 179.1° | 180.0° |
| H1 | C2 | N3 | H11 | 9.6° | 0.4° |
| H2 | C4 | C5 | H4 | 73.2° | 60.0° |
| H2 | C4 | C5 | H5 | 166.9° | 180.0° |
| H2 | C4 | N3 | H11 | 60.8° | 120.0° |
| H3 | C4 | C5 | H4 | 46.3° | 179.9° |
| H3 | C4 | C5 | H5 | 73.5° | 60.0° |
| H3 | C4 | N3 | H11 | 179.6° | 119.9° |
| H4 | C5 | C6 | H6 | 151.2° | 180.0° |
| H4 | C5 | C6 | H7 | 88.6° | 60.0° |
| H5 | C5 | C6 | H6 | 31.4° | 60.0° |
| H5 | C5 | C6 | H7 | 151.6° | 180.0° |
| H6 | C6 | C7 | H8 | 60.7° | 179.9° |
| H6 | C6 | C7 | H9 | 179.5° | 60.0° |
| H7 | C6 | C7 | H8 | 59.5° | 60.1° |
| H7 | C6 | C7 | H9 | 60.3° | 180.0° |
| H10 | C9 | C10 | H13 | 0.2° | 0.1° |
| H13 | C10 | C11 | H14 | 0.0° | 0.1° |
| H15 | C14 | N15 | H17 | 33.7° | 120.1° |
| H16 | C14 | N15 | H17 | 152.5° | 120.0° |
| H18 | C19 | C20 | H19 | 0.6° | 0.1° |
| H22 | C22 | C23 | H23 | 0.7° | 0.0° |
