ZOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C4 | sing | 1.71Å | 1.75Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | N1 | doub | 1.28Å | 1.29Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.51Å | |
| N3 | C12 | sing | 1.39Å | 1.40Å | |
| C5 | C9 | sing | 1.46Å | 1.48Å | Aromatic |
| C5 | C11 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | S2 | sing | 1.75Å | 1.74Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.51Å | |
| C15 | C16 | doub | 1.37Å | 1.42Å | Aromatic |
| C15 | N5 | sing | 1.36Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N4 | doub | 1.31Å | 1.37Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S1 | C3 | 88.3° | 90.8° |
| S1 | C4 | N1 | 117.6° | 111.6° |
| S1 | C4 | H1 | 121.2° | 124.2° |
| S1 | C3 | C7 | 132.4° | 131.5° |
| S1 | C3 | C2 | 110.5° | 107.9° |
| C4 | N1 | C2 | 110.4° | 117.8° |
| N1 | C4 | H1 | 121.2° | 124.2° |
| C7 | C3 | C2 | 117.1° | 120.6° |
| C3 | C7 | C8 | 120.5° | 120.4° |
| C3 | C7 | H12 | 119.8° | 119.8° |
| C3 | C2 | N1 | 113.3° | 111.8° |
| C3 | C2 | C6 | 121.9° | 118.6° |
| N1 | C2 | C6 | 124.8° | 129.6° |
| C7 | C8 | C1 | 123.3° | 120.1° |
| C8 | C7 | H12 | 119.7° | 119.8° |
| C7 | C8 | H13 | 118.4° | 120.0° |
| C2 | C6 | C1 | 121.8° | 120.0° |
| C2 | C6 | H2 | 119.1° | 120.0° |
| C8 | C1 | C6 | 115.4° | 120.3° |
| C8 | C1 | C5 | 120.2° | 119.8° |
| C1 | C8 | H13 | 118.4° | 119.9° |
| C6 | C1 | C5 | 124.4° | 119.9° |
| C1 | C6 | H2 | 119.1° | 120.0° |
| C1 | C5 | C9 | 127.7° | 122.7° |
| C1 | C5 | C11 | 123.7° | 122.8° |
| N3 | C12 | C9 | 121.6° | 119.5° |
| N3 | C12 | N2 | 118.8° | 119.5° |
| C12 | N3 | H14 | 109.5° | 120.0° |
| C12 | N3 | H15 | 109.5° | 120.0° |
| C9 | C5 | C11 | 108.7° | 114.5° |
| C5 | C9 | C12 | 128.5° | 130.0° |
| C5 | C9 | C10 | 114.6° | 111.8° |
| C5 | C11 | S2 | 115.1° | 111.3° |
| C5 | C11 | H3 | 122.4° | 124.4° |
| C9 | C12 | N2 | 119.6° | 121.0° |
| C12 | C9 | C10 | 116.8° | 118.2° |
| C12 | N2 | C13 | 120.8° | 122.4° |
| C9 | C10 | S2 | 108.5° | 110.1° |
| C9 | C10 | C14 | 125.2° | 118.6° |
| C11 | S2 | C10 | 93.0° | 92.3° |
| S2 | C11 | H3 | 122.5° | 124.4° |
| N2 | C13 | C14 | 126.7° | 120.8° |
| N2 | C13 | H4 | 116.7° | 119.6° |
| S2 | C10 | C14 | 126.3° | 131.3° |
| C10 | C14 | C13 | 110.9° | 119.1° |
| C10 | C14 | C15 | 129.3° | 120.5° |
| C13 | C14 | C15 | 119.8° | 120.5° |
| C14 | C13 | H4 | 116.7° | 119.6° |
| C14 | C15 | C16 | 128.2° | 126.3° |
| C14 | C15 | N5 | 129.3° | 126.3° |
| C16 | C15 | N5 | 102.5° | 107.3° |
| C15 | C16 | C17 | 110.1° | 107.9° |
| C15 | C16 | H5 | 124.9° | 126.1° |
| C15 | N5 | C18 | 125.7° | 126.1° |
| C15 | N5 | N4 | 112.7° | 107.7° |
| C16 | C17 | N4 | 107.6° | 108.6° |
| C16 | C17 | C19 | 125.9° | 125.7° |
| C17 | C16 | H5 | 125.0° | 126.0° |
| C18 | N5 | N4 | 121.6° | 126.1° |
| N5 | C18 | H6 | 109.5° | 109.4° |
| N5 | C18 | H7 | 109.5° | 109.5° |
| N5 | C18 | H8 | 109.5° | 109.5° |
| N5 | N4 | C17 | 107.2° | 108.5° |
| N4 | C17 | C19 | 126.5° | 125.7° |
| C17 | C19 | H9 | 109.5° | 109.5° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C17 | C19 | H11 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H6 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.4° | 109.5° |
| H9 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H14 | N3 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | N1 | H1 | 180.0° | 180.0° |
| C4 | S1 | C3 | C7 | 179.9° | 179.7° |
| C4 | S1 | C3 | C2 | 0.1° | 0.0° |
| S1 | C4 | N1 | C2 | 0.1° | 0.0° |
| C3 | S1 | C4 | N1 | 0.1° | 0.0° |
| S1 | C3 | C7 | C2 | 179.9° | 179.7° |
| S1 | C3 | C2 | N1 | 0.1° | 0.0° |
| S1 | C3 | C7 | C8 | 180.0° | 180.0° |
| S1 | C3 | C2 | C6 | 179.9° | 180.0° |
| C3 | S1 | C4 | H1 | 179.9° | 180.0° |
| S1 | C3 | C7 | H12 | 0.0° | 0.3° |
| C4 | N1 | C2 | C3 | 0.0° | 0.0° |
| C4 | N1 | C2 | C6 | 179.9° | 180.0° |
| C7 | C3 | C2 | N1 | 179.9° | 179.7° |
| C3 | C7 | C8 | H12 | 180.0° | 179.8° |
| C7 | C3 | C2 | C6 | 0.1° | 0.3° |
| C3 | C7 | C8 | C1 | 0.1° | 0.0° |
| C3 | C7 | C8 | H13 | 179.9° | 180.0° |
| C3 | C2 | N1 | C6 | 179.8° | 180.0° |
| C2 | C3 | C7 | C8 | 0.0° | 0.3° |
| C3 | C2 | C6 | C1 | 0.3° | 0.0° |
| C3 | C2 | C6 | H2 | 179.7° | 180.0° |
| C2 | C3 | C7 | H12 | 180.0° | 180.0° |
| N1 | C2 | C6 | C1 | 179.9° | 180.0° |
| C2 | N1 | C4 | H1 | 179.9° | 180.0° |
| N1 | C2 | C6 | H2 | 0.1° | 0.0° |
| C7 | C8 | C1 | H13 | 180.0° | 179.9° |
| C7 | C8 | C1 | C6 | 0.2° | 0.3° |
| C7 | C8 | C1 | C5 | 179.7° | 180.0° |
| C2 | C6 | C1 | C8 | 0.3° | 0.3° |
| C2 | C6 | C1 | H2 | 180.0° | 180.0° |
| C2 | C6 | C1 | C5 | 179.7° | 180.0° |
| C8 | C1 | C6 | C5 | 179.4° | 179.7° |
| C8 | C1 | C5 | C9 | 74.9° | 124.7° |
| C8 | C1 | C5 | C11 | 104.6° | 55.7° |
| C8 | C1 | C6 | H2 | 179.7° | 179.7° |
| C1 | C8 | C7 | H12 | 179.9° | 179.7° |
| C6 | C1 | C5 | C9 | 105.7° | 55.6° |
| C6 | C1 | C5 | C11 | 74.8° | 124.0° |
| C6 | C1 | C8 | H13 | 179.8° | 179.8° |
| C1 | C5 | C9 | C11 | 179.6° | 179.7° |
| C1 | C5 | C9 | C12 | 0.6° | 0.1° |
| C1 | C5 | C9 | C10 | 179.9° | 179.9° |
| C1 | C5 | C11 | S2 | 179.7° | 179.9° |
| C5 | C1 | C6 | H2 | 0.3° | 0.0° |
| C1 | C5 | C11 | H3 | 0.2° | 0.1° |
| C5 | C1 | C8 | H13 | 0.4° | 0.1° |
| N3 | C12 | C9 | C5 | 0.2° | 0.0° |
| N3 | C12 | C9 | N2 | 179.7° | 179.9° |
| N3 | C12 | C9 | C10 | 179.6° | 180.0° |
| N3 | C12 | N2 | C13 | 179.9° | 179.7° |
| C12 | N3 | H14 | H15 | 120.0° | 179.9° |
| C5 | C9 | C12 | C10 | 179.5° | 179.9° |
| C5 | C9 | C12 | N2 | 179.6° | 179.9° |
| C9 | C5 | C11 | S2 | 0.1° | 0.3° |
| C5 | C9 | C10 | S2 | 0.4° | 0.2° |
| C5 | C9 | C10 | C14 | 179.5° | 179.8° |
| C9 | C5 | C11 | H3 | 179.8° | 179.7° |
| C11 | C5 | C9 | C12 | 179.8° | 179.8° |
| C11 | C5 | C9 | C10 | 0.3° | 0.3° |
| C5 | C11 | S2 | H3 | 180.0° | 180.0° |
| C5 | C11 | S2 | C10 | 0.1° | 0.2° |
| C9 | C12 | N2 | C13 | 0.2° | 0.2° |
| C12 | C9 | C10 | S2 | 179.9° | 179.9° |
| C12 | C9 | C10 | C14 | 0.0° | 0.1° |
| C9 | C12 | N3 | H14 | 179.7° | 17.4° |
| C9 | C12 | N3 | H15 | 60.3° | 162.5° |
| N2 | C12 | C9 | C10 | 0.1° | 0.0° |
| C12 | N2 | C13 | C14 | 0.6° | 0.3° |
| C12 | N2 | C13 | H4 | 179.4° | 179.9° |
| N2 | C12 | N3 | H14 | 0.0° | 162.5° |
| N2 | C12 | N3 | H15 | 120.0° | 17.6° |
| C9 | C10 | S2 | C11 | 0.2° | 0.0° |
| C9 | C10 | S2 | C14 | 179.9° | 180.0° |
| C9 | C10 | C14 | C13 | 0.4° | 0.0° |
| C9 | C10 | C14 | C15 | 179.2° | 179.8° |
| C11 | S2 | C10 | C14 | 179.6° | 180.0° |
| N2 | C13 | C14 | C10 | 0.7° | 0.2° |
| N2 | C13 | C14 | H4 | 180.0° | 179.8° |
| N2 | C13 | C14 | C15 | 179.6° | 180.0° |
| S2 | C10 | C14 | C13 | 179.8° | 180.0° |
| S2 | C10 | C14 | C15 | 1.0° | 0.2° |
| C10 | S2 | C11 | H3 | 180.0° | 179.8° |
| C10 | C14 | C13 | C15 | 178.9° | 179.8° |
| C10 | C14 | C15 | C16 | 128.9° | 46.9° |
| C10 | C14 | C15 | N5 | 51.9° | 133.3° |
| C10 | C14 | C13 | H4 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 49.8° | 132.9° |
| C13 | C14 | C15 | N5 | 129.4° | 47.0° |
| C14 | C15 | C16 | N5 | 179.4° | 179.9° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | N5 | C18 | 0.3° | 0.1° |
| C14 | C15 | N5 | N4 | 179.7° | 179.8° |
| C15 | C14 | C13 | H4 | 0.4° | 0.2° |
| C14 | C15 | C16 | H5 | 0.2° | 0.4° |
| C15 | C16 | C17 | H5 | 180.0° | 179.7° |
| C16 | C15 | N5 | C18 | 179.7° | 180.0° |
| C16 | C15 | N5 | N4 | 0.3° | 0.1° |
| C15 | C16 | C17 | N4 | 0.3° | 0.2° |
| C15 | C16 | C17 | C19 | 179.8° | 179.7° |
| N5 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | N5 | C18 | N4 | 180.0° | 179.8° |
| C15 | N5 | N4 | C17 | 0.1° | 0.3° |
| N5 | C15 | C16 | H5 | 179.6° | 179.7° |
| C15 | N5 | C18 | H6 | 180.0° | 84.9° |
| C15 | N5 | C18 | H7 | 60.0° | 155.2° |
| C15 | N5 | C18 | H8 | 60.0° | 35.2° |
| C16 | C17 | N4 | N5 | 0.1° | 0.3° |
| C16 | C17 | N4 | C19 | 179.9° | 179.9° |
| C16 | C17 | C19 | H9 | 179.9° | 90.0° |
| C16 | C17 | C19 | H10 | 60.1° | 150.0° |
| C16 | C17 | C19 | H11 | 59.9° | 29.9° |
| C18 | N5 | N4 | C17 | 179.9° | 179.9° |
| N5 | C18 | H6 | H7 | 120.0° | 120.0° |
| N5 | C18 | H6 | H8 | 120.0° | 120.0° |
| N5 | C18 | H7 | H8 | 120.0° | 120.0° |
| N5 | N4 | C17 | C19 | 180.0° | 179.6° |
| N4 | N5 | C18 | H6 | 0.0° | 95.0° |
| N4 | N5 | C18 | H7 | 120.0° | 25.0° |
| N4 | N5 | C18 | H8 | 120.0° | 145.0° |
| N4 | C17 | C16 | H5 | 179.7° | 179.9° |
| N4 | C17 | C19 | H9 | 0.0° | 89.9° |
| N4 | C17 | C19 | H10 | 120.0° | 30.1° |
| N4 | C17 | C19 | H11 | 120.0° | 150.1° |
| C19 | C17 | C16 | H5 | 0.3° | 0.0° |
| C17 | C19 | H9 | H10 | 120.0° | 120.0° |
| C17 | C19 | H9 | H11 | 120.0° | 119.9° |
| C17 | C19 | H10 | H11 | 120.0° | 120.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | C8 | H13 | 0.1° | 0.2° |
