4ZH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | S26 | doub | 1.42Å | 1.42Å | |
| O28 | S26 | doub | 1.42Å | 1.41Å | |
| S26 | C29 | sing | 1.81Å | 1.80Å | |
| S26 | C23 | sing | 1.81Å | 1.84Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| N18 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | O21 | sing | 1.43Å | 1.41Å | |
| O21 | C19 | sing | 1.35Å | 1.35Å | |
| C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| N20 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.39Å | |
| N14 | C7 | sing | 1.39Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N10 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | S26 | O28 | 117.4° | 119.2° |
| O27 | S26 | C29 | 104.5° | 108.6° |
| O27 | S26 | C23 | 110.5° | 108.6° |
| O28 | S26 | C29 | 108.2° | 108.6° |
| O28 | S26 | C23 | 107.8° | 108.6° |
| C29 | S26 | C23 | 108.1° | 101.9° |
| S26 | C29 | H24 | 109.5° | 109.5° |
| S26 | C29 | H25 | 109.5° | 109.5° |
| S26 | C29 | H26 | 109.5° | 109.5° |
| S26 | C23 | C25 | 112.3° | 109.4° |
| S26 | C23 | C22 | 112.4° | 109.5° |
| S26 | C23 | C24 | 110.4° | 109.5° |
| C25 | C23 | C22 | 102.3° | 109.5° |
| C25 | C23 | C24 | 107.3° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H22 | 109.5° | 109.5° |
| C23 | C25 | H23 | 109.5° | 109.4° |
| C17 | N18 | C19 | 119.4° | 120.9° |
| N18 | C17 | C16 | 120.7° | 119.3° |
| N18 | C17 | H15 | 119.7° | 120.4° |
| N18 | C19 | O21 | 125.0° | 119.1° |
| N18 | C19 | N20 | 121.3° | 121.7° |
| C17 | C16 | C15 | 117.2° | 118.4° |
| C17 | C16 | H14 | 121.4° | 120.8° |
| C16 | C17 | H15 | 119.6° | 120.3° |
| C22 | C23 | C24 | 111.8° | 109.5° |
| C23 | C22 | O21 | 107.8° | 109.5° |
| C23 | C22 | H16 | 109.9° | 109.5° |
| C23 | C22 | H17 | 109.9° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| C22 | O21 | C19 | 125.1° | 117.0° |
| O21 | C22 | H16 | 109.9° | 109.5° |
| O21 | C22 | H17 | 109.9° | 109.5° |
| O21 | C19 | N20 | 113.2° | 119.1° |
| C19 | N20 | C15 | 123.1° | 120.6° |
| C16 | C15 | N20 | 118.3° | 119.0° |
| C16 | C15 | N14 | 123.8° | 120.5° |
| C15 | C16 | H14 | 121.4° | 120.7° |
| N20 | C15 | N14 | 117.9° | 120.5° |
| C15 | N14 | C7 | 124.8° | 120.0° |
| C15 | N14 | H13 | 117.6° | 120.0° |
| N14 | C7 | C8 | 122.7° | 119.5° |
| N14 | C7 | N6 | 118.1° | 119.5° |
| C7 | N14 | H13 | 117.6° | 120.0° |
| C8 | C7 | N6 | 119.2° | 121.0° |
| C7 | C8 | C9 | 120.0° | 118.7° |
| C7 | C8 | H3 | 120.0° | 120.6° |
| C7 | N6 | C5 | 123.0° | 122.3° |
| C8 | C9 | N10 | 135.3° | 135.2° |
| C8 | C9 | C4 | 118.5° | 118.7° |
| C9 | C8 | H3 | 120.0° | 120.6° |
| C13 | C11 | C12 | 119.0° | 109.5° |
| C13 | C11 | N10 | 117.2° | 109.5° |
| C13 | C11 | H2 | 98.6° | 109.5° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C11 | C13 | H8 | 109.4° | 109.5° |
| C11 | C13 | H9 | 109.5° | 109.4° |
| C12 | C11 | N10 | 117.0° | 109.5° |
| C12 | C11 | H2 | 98.6° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C11 | C12 | H5 | 109.4° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | N10 | C9 | 122.3° | 126.4° |
| C11 | N10 | C2 | 130.3° | 126.3° |
| N10 | C11 | H2 | 98.9° | 109.5° |
| N6 | C5 | C4 | 120.9° | 120.4° |
| N6 | C5 | H1 | 119.5° | 119.8° |
| N10 | C9 | C4 | 106.3° | 106.1° |
| C9 | N10 | C2 | 107.3° | 107.3° |
| C9 | C4 | C5 | 118.3° | 118.8° |
| C9 | C4 | N3 | 106.6° | 106.8° |
| N10 | C2 | N3 | 109.3° | 110.1° |
| N10 | C2 | C1 | 128.3° | 125.0° |
| C5 | C4 | N3 | 135.1° | 134.5° |
| C4 | C5 | H1 | 119.6° | 119.8° |
| C4 | N3 | C2 | 110.6° | 109.7° |
| N3 | C2 | C1 | 122.5° | 125.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.4° | 109.4° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H9 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.4° | 109.4° |
| H18 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.5° |
| H24 | C29 | H26 | 109.5° | 109.4° |
| H25 | C29 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | S26 | O28 | C29 | 117.9° | 125.0° |
| O27 | S26 | O28 | C23 | 125.4° | 125.0° |
| O27 | S26 | C29 | C23 | 117.7° | 114.5° |
| O27 | S26 | C23 | C25 | 75.3° | 54.5° |
| O27 | S26 | C23 | C22 | 39.4° | 65.5° |
| O27 | S26 | C23 | C24 | 164.9° | 174.5° |
| O27 | S26 | C29 | H24 | 180.0° | 54.5° |
| O27 | S26 | C29 | H25 | 60.0° | 65.5° |
| O27 | S26 | C29 | H26 | 60.0° | 174.5° |
| O28 | S26 | C29 | C23 | 116.5° | 114.5° |
| O28 | S26 | C23 | C25 | 54.1° | 174.5° |
| O28 | S26 | C23 | C22 | 168.9° | 65.5° |
| O28 | S26 | C23 | C24 | 65.6° | 54.5° |
| O28 | S26 | C29 | H24 | 54.2° | 174.5° |
| O28 | S26 | C29 | H25 | 65.8° | 65.5° |
| O28 | S26 | C29 | H26 | 174.2° | 54.5° |
| C29 | S26 | C23 | C25 | 170.8° | 60.0° |
| C29 | S26 | C23 | C22 | 74.4° | 180.0° |
| C29 | S26 | C23 | C24 | 51.1° | 60.0° |
| S26 | C29 | H24 | H25 | 120.0° | 120.0° |
| S26 | C29 | H24 | H26 | 120.0° | 119.9° |
| S26 | C29 | H25 | H26 | 120.0° | 120.0° |
| S26 | C23 | C25 | C22 | 120.7° | 120.0° |
| S26 | C23 | C25 | C24 | 121.5° | 120.0° |
| S26 | C23 | C22 | C24 | 124.8° | 120.0° |
| S26 | C23 | C22 | O21 | 49.4° | 180.0° |
| S26 | C23 | C22 | H16 | 70.3° | 60.0° |
| S26 | C23 | C22 | H17 | 169.2° | 60.0° |
| S26 | C23 | C24 | H18 | 180.0° | 180.0° |
| S26 | C23 | C24 | H19 | 60.0° | 60.0° |
| S26 | C23 | C24 | H20 | 60.0° | 60.0° |
| S26 | C23 | C25 | H21 | 180.0° | 60.1° |
| S26 | C23 | C25 | H22 | 60.0° | 60.0° |
| S26 | C23 | C25 | H23 | 60.0° | 180.0° |
| C23 | S26 | C29 | H24 | 62.3° | 60.0° |
| C23 | S26 | C29 | H25 | 177.7° | 180.0° |
| C23 | S26 | C29 | H26 | 57.7° | 60.0° |
| C25 | C23 | C22 | C24 | 114.6° | 120.0° |
| C25 | C23 | C22 | O21 | 170.1° | 60.0° |
| C25 | C23 | C22 | H16 | 50.4° | 60.0° |
| C25 | C23 | C22 | H17 | 70.2° | 180.0° |
| C25 | C23 | C24 | H18 | 57.3° | 60.0° |
| C25 | C23 | C24 | H19 | 62.7° | 60.0° |
| C25 | C23 | C24 | H20 | 177.3° | 179.9° |
| C23 | C25 | H21 | H22 | 120.0° | 120.0° |
| C23 | C25 | H21 | H23 | 120.0° | 119.9° |
| C23 | C25 | H22 | H23 | 120.0° | 120.0° |
| N18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C17 | N18 | C19 | O21 | 174.5° | 180.0° |
| C17 | N18 | C19 | N20 | 4.0° | 0.3° |
| N18 | C17 | C16 | C15 | 1.0° | 0.0° |
| N18 | C17 | C16 | H14 | 179.0° | 180.0° |
| C19 | N18 | C17 | C16 | 2.5° | 0.0° |
| N18 | C19 | O21 | C22 | 50.3° | 0.1° |
| N18 | C19 | O21 | N20 | 171.2° | 179.7° |
| N18 | C19 | N20 | C15 | 4.2° | 0.5° |
| C19 | N18 | C17 | H15 | 177.5° | 180.0° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | N20 | 1.0° | 0.2° |
| C17 | C16 | C15 | N14 | 178.0° | 180.0° |
| C23 | C22 | O21 | H16 | 119.7° | 120.0° |
| C23 | C22 | O21 | H17 | 119.7° | 120.0° |
| C23 | C22 | O21 | C19 | 160.8° | 180.0° |
| C23 | C22 | H16 | H17 | 120.8° | 120.0° |
| C22 | C23 | C24 | H18 | 54.2° | 60.0° |
| C22 | C23 | C24 | H19 | 174.1° | 180.0° |
| C22 | C23 | C24 | H20 | 65.9° | 60.0° |
| C22 | C23 | C25 | H21 | 59.3° | 60.0° |
| C22 | C23 | C25 | H22 | 60.7° | 180.0° |
| C22 | C23 | C25 | H23 | 179.3° | 60.0° |
| C24 | C23 | C22 | O21 | 75.4° | 60.0° |
| C24 | C23 | C22 | H16 | 164.9° | 180.0° |
| C24 | C23 | C22 | H17 | 44.4° | 60.0° |
| C23 | C24 | H18 | H19 | 120.0° | 120.0° |
| C23 | C24 | H18 | H20 | 120.0° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| C24 | C23 | C25 | H21 | 58.5° | 180.0° |
| C24 | C23 | C25 | H22 | 178.5° | 60.0° |
| C24 | C23 | C25 | H23 | 61.5° | 60.0° |
| C22 | O21 | C19 | N20 | 138.4° | 179.8° |
| O21 | C22 | H16 | H17 | 120.8° | 120.0° |
| O21 | C19 | N20 | C15 | 175.8° | 179.8° |
| C19 | O21 | C22 | H16 | 41.1° | 59.9° |
| C19 | O21 | C22 | H17 | 79.4° | 60.1° |
| C19 | N20 | C15 | C16 | 2.6° | 0.5° |
| C19 | N20 | C15 | N14 | 176.5° | 179.7° |
| C16 | C15 | N20 | N14 | 179.1° | 179.8° |
| C16 | C15 | N14 | C7 | 151.6° | 174.4° |
| C16 | C15 | N14 | H13 | 28.4° | 5.6° |
| C15 | C16 | C17 | H15 | 179.0° | 180.0° |
| N20 | C15 | N14 | C7 | 27.4° | 5.4° |
| N20 | C15 | N14 | H13 | 152.6° | 174.6° |
| N20 | C15 | C16 | H14 | 179.0° | 179.8° |
| C15 | N14 | C7 | H13 | 180.0° | 180.0° |
| C15 | N14 | C7 | C8 | 17.0° | 174.4° |
| C15 | N14 | C7 | N6 | 164.8° | 5.3° |
| N14 | C15 | C16 | H14 | 2.0° | 0.0° |
| N14 | C7 | C8 | N6 | 178.3° | 179.7° |
| N14 | C7 | C8 | C9 | 179.3° | 180.0° |
| N14 | C7 | N6 | C5 | 179.7° | 180.0° |
| N14 | C7 | C8 | H3 | 0.7° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C8 | C7 | N6 | C5 | 1.4° | 0.3° |
| C7 | C8 | C9 | N10 | 178.5° | 180.0° |
| C7 | C8 | C9 | C4 | 1.6° | 0.0° |
| C8 | C7 | N14 | H13 | 163.0° | 5.6° |
| N6 | C7 | C8 | C9 | 2.4° | 0.3° |
| C7 | N6 | C5 | C4 | 0.4° | 0.0° |
| C7 | N6 | C5 | H1 | 179.6° | 180.0° |
| N6 | C7 | C8 | H3 | 177.6° | 180.0° |
| N6 | C7 | N14 | H13 | 15.2° | 174.7° |
| C8 | C9 | N10 | C11 | 1.9° | 0.0° |
| C8 | C9 | N10 | C4 | 179.9° | 180.0° |
| C8 | C9 | N10 | C2 | 179.7° | 179.8° |
| C8 | C9 | C4 | C5 | 0.2° | 0.2° |
| C8 | C9 | C4 | N3 | 180.0° | 180.0° |
| C13 | C11 | C12 | N10 | 150.4° | 120.0° |
| C13 | C11 | C12 | H2 | 104.9° | 120.0° |
| C13 | C11 | N10 | H2 | 104.6° | 120.0° |
| C13 | C11 | N10 | C9 | 104.3° | 63.8° |
| C13 | C11 | N10 | C2 | 73.0° | 116.5° |
| C13 | C11 | C12 | H4 | 180.0° | 64.7° |
| C13 | C11 | C12 | H5 | 60.0° | 55.2° |
| C13 | C11 | C12 | H6 | 60.0° | 175.3° |
| C11 | C13 | H7 | H8 | 120.0° | 120.0° |
| C11 | C13 | H7 | H9 | 120.0° | 120.0° |
| C11 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C11 | N10 | H2 | 104.5° | 120.0° |
| C12 | C11 | N10 | C9 | 104.8° | 56.2° |
| C12 | C11 | N10 | C2 | 77.9° | 123.5° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C11 | C13 | H7 | 180.0° | 60.0° |
| C12 | C11 | C13 | H8 | 60.0° | 179.9° |
| C12 | C11 | C13 | H9 | 60.0° | 60.0° |
| C11 | N10 | C9 | C2 | 177.8° | 179.7° |
| C11 | N10 | C9 | C4 | 178.1° | 180.0° |
| C11 | N10 | C2 | N3 | 178.1° | 179.9° |
| C11 | N10 | C2 | C1 | 1.7° | 0.3° |
| N10 | C11 | C12 | H4 | 29.7° | 55.3° |
| N10 | C11 | C12 | H5 | 149.6° | 175.2° |
| N10 | C11 | C12 | H6 | 90.4° | 64.7° |
| N10 | C11 | C13 | H7 | 29.7° | 60.0° |
| N10 | C11 | C13 | H8 | 90.4° | 60.1° |
| N10 | C11 | C13 | H9 | 149.7° | 180.0° |
| N6 | C5 | C4 | C9 | 1.2° | 0.2° |
| N6 | C5 | C4 | H1 | 180.0° | 179.9° |
| N6 | C5 | C4 | N3 | 179.0° | 179.9° |
| N10 | C9 | C4 | C5 | 179.8° | 179.8° |
| N10 | C9 | C4 | N3 | 0.1° | 0.0° |
| C9 | N10 | C2 | N3 | 0.5° | 0.4° |
| C9 | N10 | C2 | C1 | 179.3° | 180.0° |
| C9 | N10 | C11 | H2 | 0.3° | 176.2° |
| N10 | C9 | C8 | H3 | 1.5° | 0.3° |
| C4 | C9 | N10 | C2 | 0.3° | 0.3° |
| C9 | C4 | C5 | N3 | 179.8° | 179.7° |
| C9 | C4 | N3 | C2 | 0.4° | 0.2° |
| C9 | C4 | C5 | H1 | 178.8° | 179.7° |
| C4 | C9 | C8 | H3 | 178.4° | 179.7° |
| N10 | C2 | N3 | C4 | 0.5° | 0.4° |
| N10 | C2 | N3 | C1 | 179.8° | 179.6° |
| C2 | N10 | C11 | H2 | 177.5° | 3.5° |
| N10 | C2 | C1 | H10 | 179.7° | 95.2° |
| N10 | C2 | C1 | H11 | 60.2° | 24.7° |
| N10 | C2 | C1 | H12 | 59.8° | 144.8° |
| C5 | C4 | N3 | C2 | 179.4° | 180.0° |
| C4 | N3 | C2 | C1 | 179.3° | 180.0° |
| N3 | C4 | C5 | H1 | 1.0° | 0.0° |
| N3 | C2 | C1 | H10 | 0.0° | 85.2° |
| N3 | C2 | C1 | H11 | 120.0° | 154.8° |
| N3 | C2 | C1 | H12 | 120.0° | 34.8° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| H2 | C11 | C12 | H4 | 75.1° | 175.3° |
| H2 | C11 | C12 | H5 | 44.9° | 64.7° |
| H2 | C11 | C12 | H6 | 164.9° | 55.3° |
| H2 | C11 | C13 | H7 | 75.1° | 180.0° |
| H2 | C11 | C13 | H8 | 164.9° | 60.0° |
| H2 | C11 | C13 | H9 | 44.9° | 60.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.1° |
| H14 | C16 | C17 | H15 | 1.0° | 0.0° |
| H18 | C24 | H19 | H20 | 120.0° | 120.0° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
| H24 | C29 | H25 | H26 | 120.0° | 120.0° |
