ZGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.89Å | 1.89Å | |
| N6 | C15 | sing | 1.35Å | 1.33Å | |
| O2 | C15 | doub | 1.22Å | 1.24Å | |
| C15 | C14 | sing | 1.47Å | 1.50Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | C12 | sing | 1.39Å | 1.38Å | |
| N5 | C13 | sing | 1.39Å | 1.42Å | |
| C12 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| C13 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N7 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.40Å | 1.42Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.76Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | N2 | trip | 1.14Å | 1.15Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C11 | C10 | 120.5° | 120.7° |
| BR1 | C11 | C12 | 120.9° | 120.8° |
| N6 | C15 | O2 | 121.8° | 120.1° |
| N6 | C15 | C14 | 117.4° | 120.0° |
| C15 | N6 | H12 | 120.0° | 120.1° |
| C15 | N6 | H11 | 120.0° | 119.9° |
| O2 | C15 | C14 | 120.8° | 119.9° |
| C15 | C14 | C13 | 120.6° | 120.2° |
| C15 | C14 | C16 | 120.6° | 120.3° |
| C10 | C11 | C12 | 118.5° | 118.5° |
| C11 | C10 | N4 | 121.6° | 119.3° |
| C11 | C10 | H9 | 119.2° | 120.4° |
| C11 | C12 | N5 | 122.1° | 120.5° |
| C11 | C12 | N7 | 119.9° | 119.1° |
| C10 | N4 | C9 | 117.0° | 120.9° |
| N4 | C10 | H9 | 119.2° | 120.4° |
| C12 | N5 | C13 | 128.8° | 120.0° |
| N5 | C12 | N7 | 118.0° | 120.4° |
| C12 | N5 | H10 | 115.6° | 120.0° |
| N5 | C13 | C14 | 121.2° | 120.1° |
| N5 | C13 | C19 | 120.2° | 120.2° |
| C13 | N5 | H10 | 115.6° | 120.0° |
| C12 | N7 | C9 | 118.3° | 120.6° |
| C13 | C14 | C16 | 118.8° | 119.5° |
| C14 | C13 | C19 | 118.6° | 119.7° |
| C14 | C16 | F1 | 119.4° | 120.0° |
| C14 | C16 | C17 | 122.6° | 119.9° |
| N4 | C9 | N7 | 124.7° | 121.7° |
| N4 | C9 | N3 | 117.3° | 119.1° |
| F1 | C16 | C17 | 118.0° | 120.1° |
| C13 | C19 | C18 | 120.4° | 120.1° |
| C13 | C19 | H15 | 119.8° | 120.0° |
| C16 | C17 | C18 | 118.5° | 120.3° |
| C16 | C17 | H13 | 120.8° | 119.8° |
| N7 | C9 | N3 | 118.0° | 119.2° |
| C9 | N3 | C8 | 129.9° | 120.0° |
| C9 | N3 | H8 | 115.1° | 120.0° |
| C19 | C18 | C17 | 121.1° | 120.5° |
| C19 | C18 | H14 | 119.4° | 119.8° |
| C18 | C19 | H15 | 119.8° | 119.9° |
| N3 | C8 | C5 | 122.7° | 120.1° |
| N3 | C8 | C7 | 118.6° | 120.1° |
| C8 | N3 | H8 | 115.0° | 120.0° |
| C18 | C17 | H13 | 120.7° | 119.9° |
| C17 | C18 | H14 | 119.4° | 119.8° |
| C8 | C5 | C4 | 120.7° | 119.9° |
| C5 | C8 | C7 | 118.7° | 119.9° |
| C8 | C5 | H5 | 119.6° | 120.1° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.1° |
| C4 | C3 | C6 | 120.3° | 120.2° |
| C4 | C3 | S1 | 119.5° | 119.9° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C7 | C6 | C3 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C6 | C3 | S1 | 120.2° | 119.9° |
| C3 | C6 | H6 | 120.0° | 120.0° |
| C3 | S1 | O3 | 107.9° | 106.4° |
| C3 | S1 | N1 | 107.0° | 107.2° |
| C3 | S1 | O1 | 107.5° | 106.4° |
| O3 | S1 | N1 | 107.0° | 106.4° |
| O3 | S1 | O1 | 119.6° | 123.2° |
| N1 | S1 | O1 | 107.3° | 106.4° |
| S1 | N1 | C1 | 118.6° | 120.0° |
| S1 | N1 | H1 | 107.1° | 120.0° |
| N1 | C1 | C2 | 110.9° | 109.5° |
| C1 | N1 | H1 | 107.1° | 120.0° |
| N1 | C1 | H2 | 109.1° | 109.5° |
| N1 | C1 | H3 | 109.1° | 109.5° |
| C1 | C2 | N2 | 179.6° | 180.0° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | N6 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C10 | C12 | 179.6° | 180.0° |
| BR1 | C11 | C10 | N4 | 179.8° | 180.0° |
| BR1 | C11 | C12 | N5 | 0.2° | 0.0° |
| BR1 | C11 | C12 | N7 | 179.6° | 180.0° |
| BR1 | C11 | C10 | H9 | 0.2° | 0.2° |
| N6 | C15 | O2 | C14 | 178.8° | 180.0° |
| N6 | C15 | C14 | C13 | 135.6° | 89.9° |
| N6 | C15 | C14 | C16 | 44.2° | 90.0° |
| C15 | N6 | H12 | H11 | 180.0° | 179.9° |
| O2 | C15 | C14 | C13 | 45.6° | 90.0° |
| O2 | C15 | C14 | C16 | 134.7° | 90.1° |
| O2 | C15 | N6 | H12 | 0.0° | 180.0° |
| O2 | C15 | N6 | H11 | 180.0° | 0.1° |
| C15 | C14 | C13 | N5 | 0.5° | 0.3° |
| C15 | C14 | C13 | C16 | 179.7° | 179.9° |
| C15 | C14 | C16 | F1 | 0.1° | 0.1° |
| C15 | C14 | C13 | C19 | 179.8° | 180.0° |
| C15 | C14 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | N6 | H12 | 178.9° | 0.1° |
| C14 | C15 | N6 | H11 | 1.1° | 180.0° |
| C11 | C10 | N4 | H9 | 180.0° | 179.8° |
| C10 | C11 | C12 | N5 | 179.4° | 180.0° |
| C10 | C11 | C12 | N7 | 0.0° | 0.1° |
| C11 | C10 | N4 | C9 | 0.5° | 0.2° |
| C12 | C11 | C10 | N4 | 0.2° | 0.1° |
| C11 | C12 | N5 | N7 | 179.4° | 180.0° |
| C11 | C12 | N5 | C13 | 168.3° | 173.2° |
| C11 | C12 | N7 | C9 | 0.1° | 0.2° |
| C12 | C11 | C10 | H9 | 179.8° | 179.7° |
| C11 | C12 | N5 | H10 | 11.7° | 6.8° |
| C10 | N4 | C9 | N7 | 0.6° | 0.5° |
| C10 | N4 | C9 | N3 | 179.2° | 179.9° |
| C12 | N5 | C13 | H10 | 180.0° | 180.0° |
| C12 | N5 | C13 | C14 | 139.0° | 157.8° |
| C12 | N5 | C13 | C19 | 41.7° | 21.9° |
| N5 | C12 | N7 | C9 | 179.3° | 179.7° |
| C13 | N5 | C12 | N7 | 11.1° | 6.7° |
| N5 | C13 | C14 | C19 | 179.3° | 179.7° |
| N5 | C13 | C14 | C16 | 179.8° | 179.7° |
| N5 | C13 | C19 | C18 | 179.9° | 179.7° |
| N5 | C13 | C19 | H15 | 0.0° | 0.3° |
| C12 | N7 | C9 | N4 | 0.4° | 0.5° |
| C12 | N7 | C9 | N3 | 179.4° | 179.9° |
| N7 | C12 | N5 | H10 | 168.9° | 173.3° |
| C13 | C14 | C16 | F1 | 179.8° | 180.0° |
| C13 | C14 | C16 | C17 | 0.1° | 0.1° |
| C14 | C13 | C19 | C18 | 0.6° | 0.0° |
| C14 | C13 | C19 | H15 | 179.3° | 180.0° |
| C14 | C13 | N5 | H10 | 41.0° | 22.2° |
| C14 | C16 | F1 | C17 | 179.9° | 179.9° |
| C16 | C14 | C13 | C19 | 0.5° | 0.1° |
| C14 | C16 | C17 | C18 | 0.1° | 0.0° |
| C14 | C16 | C17 | H13 | 179.9° | 179.9° |
| N4 | C9 | N7 | N3 | 179.8° | 179.4° |
| N4 | C9 | N3 | C8 | 157.7° | 5.0° |
| N4 | C9 | N3 | H8 | 22.3° | 175.1° |
| C9 | N4 | C10 | H9 | 179.6° | 180.0° |
| F1 | C16 | C17 | C18 | 180.0° | 179.9° |
| F1 | C16 | C17 | H13 | 0.0° | 0.0° |
| C13 | C19 | C18 | H15 | 180.0° | 180.0° |
| C13 | C19 | C18 | C17 | 0.4° | 0.1° |
| C13 | C19 | C18 | H14 | 179.6° | 180.0° |
| C19 | C13 | N5 | H10 | 138.3° | 158.1° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| N7 | C9 | N3 | C8 | 22.1° | 175.6° |
| N7 | C9 | N3 | H8 | 157.9° | 4.4° |
| C9 | N3 | C8 | H8 | 180.0° | 180.0° |
| C9 | N3 | C8 | C5 | 1.6° | 36.1° |
| C9 | N3 | C8 | C7 | 178.2° | 143.8° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| N3 | C8 | C5 | C7 | 179.9° | 180.0° |
| N3 | C8 | C5 | C4 | 180.0° | 180.0° |
| N3 | C8 | C7 | C6 | 179.8° | 179.8° |
| N3 | C8 | C5 | H5 | 0.1° | 0.1° |
| N3 | C8 | C7 | H7 | 0.2° | 0.3° |
| C17 | C18 | C19 | H15 | 179.6° | 180.0° |
| C8 | C5 | C4 | H5 | 180.0° | 179.9° |
| C8 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C8 | C7 | C6 | 0.0° | 0.3° |
| C5 | C8 | N3 | H8 | 178.3° | 143.8° |
| C8 | C5 | C4 | H4 | 179.7° | 179.8° |
| C5 | C8 | C7 | H7 | 179.9° | 179.7° |
| C4 | C5 | C8 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C6 | 0.3° | 0.2° |
| C5 | C4 | C3 | S1 | 179.9° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C3 | 0.0° | 0.5° |
| C7 | C8 | N3 | H8 | 1.8° | 36.2° |
| C7 | C8 | C5 | H5 | 179.9° | 179.9° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C4 | C3 | C6 | C7 | 0.2° | 0.4° |
| C4 | C3 | C6 | S1 | 179.6° | 179.9° |
| C4 | C3 | S1 | O3 | 80.2° | 156.4° |
| C4 | C3 | S1 | N1 | 34.6° | 90.1° |
| C4 | C3 | S1 | O1 | 149.6° | 23.5° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C6 | H6 | 179.8° | 180.0° |
| C7 | C6 | C3 | H6 | 180.0° | 179.6° |
| C7 | C6 | C3 | S1 | 179.8° | 179.5° |
| C6 | C3 | S1 | O3 | 100.2° | 23.5° |
| C6 | C3 | S1 | N1 | 145.0° | 90.0° |
| C6 | C3 | S1 | O1 | 30.0° | 156.4° |
| C6 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C6 | C7 | H7 | 180.0° | 179.5° |
| C3 | S1 | O3 | N1 | 114.8° | 114.1° |
| C3 | S1 | O3 | O1 | 123.1° | 123.0° |
| C3 | S1 | N1 | O1 | 115.1° | 113.6° |
| C3 | S1 | N1 | C1 | 166.4° | 65.0° |
| C3 | S1 | N1 | H1 | 72.3° | 114.7° |
| S1 | C3 | C4 | H4 | 0.0° | 0.1° |
| S1 | C3 | C6 | H6 | 0.2° | 0.1° |
| O3 | S1 | N1 | O1 | 129.5° | 132.9° |
| O3 | S1 | N1 | C1 | 78.2° | 48.6° |
| O3 | S1 | N1 | H1 | 43.1° | 131.8° |
| S1 | N1 | C1 | H1 | 121.3° | 179.7° |
| S1 | N1 | C1 | C2 | 68.6° | 165.3° |
| S1 | N1 | C1 | H2 | 51.7° | 74.7° |
| S1 | N1 | C1 | H3 | 171.2° | 45.3° |
| O1 | S1 | N1 | C1 | 51.3° | 178.5° |
| O1 | S1 | N1 | H1 | 172.6° | 1.1° |
| N1 | C1 | C2 | H2 | 120.2° | 120.0° |
| N1 | C1 | C2 | H3 | 120.2° | 120.0° |
| N1 | C1 | C2 | N2 | 56.7° | 52.5° |
| N1 | C1 | H2 | H3 | 119.3° | 120.0° |
| C2 | C1 | N1 | H1 | 170.2° | 15.0° |
| C2 | C1 | H2 | H3 | 119.3° | 120.0° |
| N2 | C2 | C1 | H2 | 63.5° | 172.5° |
| N2 | C2 | C1 | H3 | 176.9° | 67.5° |
| H1 | N1 | C1 | H2 | 69.6° | 105.0° |
| H1 | N1 | C1 | H3 | 49.9° | 135.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.3° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H13 | C17 | C18 | H14 | 0.0° | 0.0° |
| H14 | C18 | C19 | H15 | 0.4° | 0.0° |
