ZS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.22Å | 1.24Å | |
| C25 | C22 | sing | 1.46Å | 1.36Å | |
| C25 | N27 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | sing | 1.41Å | 1.35Å | Aromatic |
| C21 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | |
| C10 | C9 | doub | 1.35Å | 1.39Å | |
| C28 | N27 | sing | 1.47Å | 1.46Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | doub | 1.37Å | 1.40Å | |
| N20 | N19 | sing | 1.40Å | 1.37Å | Aromatic |
| C23 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.35Å | Aromatic |
| N19 | C16 | sing | 1.37Å | 1.33Å | Aromatic |
| N24 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.35Å | |
| C16 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.49Å | |
| C9 | N8 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.36Å | |
| C12 | N13 | sing | 1.40Å | 1.35Å | |
| C12 | C32 | sing | 1.41Å | 1.41Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C30 | F31 | sing | 1.40Å | 1.37Å | |
| N6 | C5 | doub | 1.32Å | 1.42Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| N8 | C32 | sing | 1.35Å | 1.36Å | |
| N8 | C7 | sing | 1.40Å | 1.36Å | |
| C32 | O33 | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.27Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| N27 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | C22 | 122.7° | 120.1° |
| O26 | C25 | N27 | 122.4° | 119.9° |
| C22 | C25 | N27 | 114.7° | 120.0° |
| C25 | C22 | C21 | 126.8° | 126.6° |
| C25 | C22 | C23 | 124.8° | 126.5° |
| C25 | N27 | C28 | 123.0° | 120.0° |
| C25 | N27 | H15 | 118.5° | 120.0° |
| C22 | C21 | N20 | 108.8° | 108.7° |
| C21 | C22 | C23 | 108.4° | 106.9° |
| C22 | C21 | H10 | 125.6° | 125.7° |
| C21 | N20 | N19 | 106.4° | 109.6° |
| N20 | C21 | H10 | 125.6° | 125.6° |
| C22 | C23 | N19 | 107.6° | 106.6° |
| C22 | C23 | N24 | 132.8° | 132.4° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C10 | C11 | C12 | 119.6° | 119.2° |
| C10 | C11 | H4 | 120.2° | 120.3° |
| C11 | C10 | H17 | 120.1° | 119.9° |
| C10 | C9 | N8 | 120.4° | 120.8° |
| C9 | C10 | H17 | 120.1° | 120.0° |
| C10 | C9 | H18 | 119.8° | 119.6° |
| N27 | C28 | C30 | 112.1° | 117.5° |
| N27 | C28 | C29 | 118.5° | 117.5° |
| N27 | C28 | H14 | 118.4° | 115.5° |
| C28 | N27 | H15 | 118.5° | 120.0° |
| C30 | C28 | C29 | 59.5° | 60.0° |
| C28 | C30 | C29 | 60.4° | 60.0° |
| C28 | C30 | F31 | 116.5° | 117.5° |
| C28 | C30 | H11 | 115.9° | 117.5° |
| C30 | C28 | H14 | 117.3° | 117.5° |
| C28 | C29 | C30 | 60.1° | 60.0° |
| C28 | C29 | H12 | 120.0° | 117.5° |
| C28 | C29 | H13 | 120.0° | 117.5° |
| C29 | C28 | H14 | 117.3° | 117.6° |
| C11 | C12 | N13 | 126.3° | 120.3° |
| C11 | C12 | C32 | 119.5° | 119.3° |
| C12 | C11 | H4 | 120.2° | 120.4° |
| N20 | N19 | C23 | 108.8° | 108.2° |
| N20 | N19 | C16 | 127.0° | 132.0° |
| N19 | C23 | N24 | 119.6° | 121.0° |
| C23 | N19 | C16 | 124.2° | 119.8° |
| C23 | N24 | C14 | 120.8° | 120.9° |
| N19 | C16 | N17 | 118.0° | 120.5° |
| N19 | C16 | C15 | 117.0° | 119.1° |
| N24 | C14 | C15 | 118.7° | 120.1° |
| N24 | C14 | N13 | 123.8° | 119.9° |
| N17 | C16 | C15 | 125.0° | 120.4° |
| C16 | N17 | C18 | 121.1° | 120.0° |
| C16 | N17 | H16 | 106.5° | 120.0° |
| C16 | C15 | C14 | 119.8° | 119.2° |
| C16 | C15 | H6 | 120.1° | 120.4° |
| N17 | C18 | H7 | 109.5° | 109.5° |
| N17 | C18 | H8 | 109.5° | 109.5° |
| N17 | C18 | H9 | 109.5° | 109.4° |
| C18 | N17 | H16 | 106.5° | 120.0° |
| C9 | N8 | C32 | 120.5° | 120.8° |
| C9 | N8 | C7 | 117.8° | 119.7° |
| N8 | C9 | H18 | 119.8° | 119.6° |
| C15 | C14 | N13 | 117.5° | 120.0° |
| C14 | C15 | H6 | 120.1° | 120.4° |
| C14 | N13 | C12 | 124.5° | 120.0° |
| C14 | N13 | H5 | 117.7° | 120.0° |
| N13 | C12 | C32 | 114.2° | 120.4° |
| C12 | N13 | H5 | 117.8° | 120.1° |
| C12 | C32 | N8 | 120.2° | 119.9° |
| C12 | C32 | O33 | 119.9° | 120.0° |
| C29 | C30 | F31 | 116.1° | 117.5° |
| C29 | C30 | H11 | 116.0° | 117.5° |
| C30 | C29 | H12 | 120.0° | 117.5° |
| C30 | C29 | H13 | 120.0° | 117.5° |
| F31 | C30 | H11 | 118.8° | 115.5° |
| C5 | N6 | C7 | 120.9° | 121.7° |
| N6 | C5 | C4 | 120.2° | 120.9° |
| N6 | C5 | H3 | 119.9° | 119.6° |
| N6 | C7 | N8 | 119.2° | 119.7° |
| N6 | C7 | C2 | 119.2° | 120.6° |
| C32 | N8 | C7 | 121.7° | 119.6° |
| N8 | C32 | O33 | 119.9° | 120.1° |
| N8 | C7 | C2 | 121.6° | 119.7° |
| C5 | C4 | C3 | 118.8° | 119.3° |
| C5 | C4 | H2 | 120.6° | 120.3° |
| C4 | C5 | H3 | 119.9° | 119.5° |
| C7 | C2 | F1 | 117.7° | 120.4° |
| C7 | C2 | C3 | 121.1° | 119.1° |
| C4 | C3 | C2 | 119.9° | 118.5° |
| C4 | C3 | H1 | 120.1° | 120.7° |
| C3 | C4 | H2 | 120.6° | 120.4° |
| F1 | C2 | C3 | 121.2° | 120.5° |
| C2 | C3 | H1 | 120.1° | 120.8° |
| H7 | C18 | H8 | 109.4° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.4° | 109.5° |
| H12 | C29 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | C22 | N27 | 175.9° | 180.0° |
| O26 | C25 | C22 | C21 | 0.3° | 180.0° |
| O26 | C25 | C22 | C23 | 177.4° | 0.0° |
| O26 | C25 | N27 | C28 | 0.4° | 0.1° |
| O26 | C25 | N27 | H15 | 179.7° | 180.0° |
| C25 | C22 | C21 | C23 | 178.0° | 180.0° |
| C25 | C22 | C21 | N20 | 178.7° | 180.0° |
| C22 | C25 | N27 | C28 | 176.3° | 180.0° |
| C25 | C22 | C23 | N19 | 178.9° | 179.9° |
| C25 | C22 | C23 | N24 | 1.8° | 0.3° |
| C25 | C22 | C21 | H10 | 1.3° | 0.0° |
| C22 | C25 | N27 | H15 | 3.7° | 0.1° |
| N27 | C25 | C22 | C21 | 176.2° | 0.0° |
| N27 | C25 | C22 | C23 | 1.5° | 180.0° |
| C25 | N27 | C28 | H15 | 180.0° | 179.9° |
| C25 | N27 | C28 | C30 | 140.4° | 155.0° |
| C25 | N27 | C28 | C29 | 74.2° | 136.4° |
| C25 | N27 | C28 | H14 | 78.1° | 9.4° |
| C22 | C21 | N20 | H10 | 180.0° | 180.0° |
| C22 | C21 | N20 | N19 | 0.2° | 0.0° |
| C21 | C22 | C23 | N19 | 0.9° | 0.1° |
| C21 | C22 | C23 | N24 | 179.9° | 179.7° |
| N20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | N20 | N19 | C23 | 0.4° | 0.0° |
| C21 | N20 | N19 | C16 | 179.3° | 180.0° |
| C22 | C23 | N19 | N20 | 0.8° | 0.1° |
| C22 | C23 | N19 | N24 | 179.3° | 179.8° |
| C22 | C23 | N19 | C16 | 179.8° | 180.0° |
| C22 | C23 | N24 | C14 | 179.2° | 179.9° |
| C23 | C22 | C21 | H10 | 179.3° | 180.0° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | N8 | 0.2° | 0.5° |
| C10 | C11 | C12 | N13 | 179.5° | 179.7° |
| C10 | C11 | C12 | C32 | 2.2° | 0.2° |
| C11 | C10 | C9 | H18 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C10 | C9 | N8 | H18 | 180.0° | 179.5° |
| C10 | C9 | N8 | C32 | 1.0° | 0.8° |
| C10 | C9 | N8 | C7 | 178.1° | 180.0° |
| C9 | C10 | C11 | H4 | 179.2° | 179.7° |
| N27 | C28 | C30 | C29 | 111.0° | 107.5° |
| N27 | C28 | C30 | H14 | 141.9° | 145.0° |
| N27 | C28 | C29 | H14 | 152.6° | 145.0° |
| N27 | C28 | C30 | F31 | 4.6° | 0.0° |
| N27 | C28 | C30 | H11 | 142.4° | 145.0° |
| N27 | C28 | C29 | H12 | 9.3° | 145.0° |
| N27 | C28 | C29 | H13 | 150.3° | 0.0° |
| C30 | C28 | C29 | H14 | 107.2° | 107.5° |
| C28 | C30 | C29 | F31 | 107.1° | 107.5° |
| C28 | C30 | C29 | H11 | 106.3° | 107.5° |
| C28 | C30 | F31 | H11 | 146.1° | 145.7° |
| C30 | C28 | C29 | H12 | 109.5° | 107.5° |
| C30 | C28 | C29 | H13 | 109.5° | 107.5° |
| C30 | C28 | N27 | H15 | 39.6° | 25.1° |
| C28 | C29 | H12 | H13 | 144.7° | 145.7° |
| C29 | C28 | N27 | H15 | 105.8° | 43.5° |
| C11 | C12 | N13 | C14 | 23.5° | 121.5° |
| C11 | C12 | N13 | C32 | 177.4° | 179.9° |
| C11 | C12 | C32 | N8 | 3.0° | 0.1° |
| C11 | C12 | C32 | O33 | 179.4° | 180.0° |
| C11 | C12 | N13 | H5 | 156.5° | 58.5° |
| C12 | C11 | C10 | H17 | 179.2° | 180.0° |
| N20 | N19 | C23 | C16 | 179.0° | 179.9° |
| N20 | N19 | C23 | N24 | 179.9° | 179.7° |
| N20 | N19 | C16 | N17 | 0.7° | 0.1° |
| N20 | N19 | C16 | C15 | 179.9° | 180.0° |
| N19 | N20 | C21 | H10 | 179.8° | 180.0° |
| N19 | C23 | N24 | C14 | 0.1° | 0.2° |
| C23 | N19 | C16 | N17 | 179.5° | 180.0° |
| C23 | N19 | C16 | C15 | 1.1° | 0.0° |
| N24 | C23 | N19 | C16 | 0.9° | 0.2° |
| C23 | N24 | C14 | C15 | 0.4° | 0.1° |
| C23 | N24 | C14 | N13 | 179.6° | 179.9° |
| N19 | C16 | N17 | C15 | 179.4° | 179.9° |
| N19 | C16 | N17 | C18 | 167.4° | 180.0° |
| N19 | C16 | C15 | C14 | 0.5° | 0.3° |
| N19 | C16 | C15 | H6 | 179.5° | 180.0° |
| N19 | C16 | N17 | H16 | 71.0° | 0.1° |
| N24 | C14 | C15 | C16 | 0.2° | 0.3° |
| N24 | C14 | C15 | N13 | 179.2° | 180.0° |
| N24 | C14 | N13 | C12 | 6.5° | 5.5° |
| N24 | C14 | N13 | H5 | 173.4° | 174.5° |
| N24 | C14 | C15 | H6 | 179.8° | 180.0° |
| C16 | N17 | C18 | H16 | 121.6° | 179.9° |
| N17 | C16 | C15 | C14 | 179.9° | 179.8° |
| N17 | C16 | C15 | H6 | 0.1° | 0.1° |
| C16 | N17 | C18 | H7 | 180.0° | 179.9° |
| C16 | N17 | C18 | H8 | 60.0° | 60.0° |
| C16 | N17 | C18 | H9 | 60.0° | 60.0° |
| C15 | C16 | N17 | C18 | 13.2° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | N13 | 179.4° | 179.7° |
| C15 | C16 | N17 | H16 | 108.5° | 179.9° |
| N17 | C18 | H7 | H8 | 120.0° | 120.0° |
| N17 | C18 | H7 | H9 | 120.1° | 120.0° |
| N17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C9 | N8 | C32 | C12 | 2.5° | 0.6° |
| C9 | N8 | C7 | N6 | 61.1° | 85.4° |
| C9 | N8 | C32 | C7 | 177.0° | 179.2° |
| C9 | N8 | C32 | O33 | 180.0° | 179.5° |
| C9 | N8 | C7 | C2 | 118.2° | 94.8° |
| N8 | C9 | C10 | H17 | 179.8° | 179.5° |
| C15 | C14 | N13 | C12 | 174.3° | 174.5° |
| C15 | C14 | N13 | H5 | 5.7° | 5.5° |
| C14 | N13 | C12 | H5 | 180.0° | 180.0° |
| C14 | N13 | C12 | C32 | 159.1° | 58.6° |
| N13 | C14 | C15 | H6 | 0.5° | 0.0° |
| N13 | C12 | C32 | N8 | 179.3° | 180.0° |
| N13 | C12 | C32 | O33 | 1.8° | 0.1° |
| N13 | C12 | C11 | H4 | 0.5° | 0.0° |
| C12 | C32 | N8 | O33 | 177.6° | 180.0° |
| C12 | C32 | N8 | C7 | 179.5° | 179.8° |
| C32 | C12 | C11 | H4 | 177.8° | 179.9° |
| C32 | C12 | N13 | H5 | 20.9° | 121.4° |
| C29 | C30 | F31 | H11 | 145.7° | 145.6° |
| C30 | C29 | H12 | H13 | 144.7° | 145.8° |
| F31 | C30 | C29 | H12 | 2.5° | 145.0° |
| F31 | C30 | C29 | H13 | 143.4° | 0.1° |
| F31 | C30 | C28 | H14 | 146.5° | 145.0° |
| C5 | N6 | C7 | N8 | 179.7° | 179.7° |
| N6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | N6 | C7 | C2 | 1.0° | 0.5° |
| N6 | C5 | C4 | C3 | 0.3° | 0.0° |
| N6 | C5 | C4 | H2 | 179.7° | 180.0° |
| N6 | C7 | N8 | C32 | 116.0° | 95.3° |
| N6 | C7 | N8 | C2 | 179.3° | 179.8° |
| C7 | N6 | C5 | C4 | 0.9° | 0.3° |
| N6 | C7 | C2 | F1 | 179.6° | 179.7° |
| N6 | C7 | C2 | C3 | 0.7° | 0.5° |
| C7 | N6 | C5 | H3 | 179.1° | 179.7° |
| C32 | N8 | C7 | C2 | 64.7° | 84.5° |
| C32 | N8 | C9 | H18 | 179.0° | 179.7° |
| C7 | N8 | C32 | O33 | 2.9° | 0.2° |
| N8 | C7 | C2 | F1 | 0.3° | 0.0° |
| N8 | C7 | C2 | C3 | 180.0° | 179.7° |
| C7 | N8 | C9 | H18 | 1.9° | 0.4° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.2° |
| C7 | C2 | F1 | C3 | 179.7° | 179.8° |
| C7 | C2 | C3 | H1 | 179.8° | 179.7° |
| C4 | C3 | C2 | F1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| F1 | C2 | C3 | H1 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| H1 | C3 | C4 | H2 | 0.0° | 0.1° |
| H2 | C4 | C5 | H3 | 0.4° | 0.1° |
| H4 | C11 | C10 | H17 | 0.8° | 0.2° |
| H7 | C18 | H8 | H9 | 119.9° | 120.0° |
| H7 | C18 | N17 | H16 | 58.4° | 0.0° |
| H8 | C18 | N17 | H16 | 178.4° | 120.1° |
| H9 | C18 | N17 | H16 | 61.7° | 119.9° |
| H11 | C30 | C29 | H12 | 144.2° | 0.1° |
| H11 | C30 | C29 | H13 | 3.2° | 145.0° |
| H11 | C30 | C28 | H14 | 0.5° | 0.1° |
| H12 | C29 | C28 | H14 | 143.3° | 0.0° |
| H13 | C29 | C28 | H14 | 2.3° | 145.0° |
| H14 | C28 | N27 | H15 | 101.9° | 170.7° |
| H17 | C10 | C9 | H18 | 0.2° | 0.0° |
