LZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N1 | C4 | sing | 1.35Å | 1.36Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C9 | 117.5° | 121.8° |
| N2 | C8 | C7 | 123.4° | 120.9° |
| N2 | C8 | H4 | 118.3° | 119.6° |
| N2 | C9 | C5 | 123.6° | 120.7° |
| N2 | C9 | H13 | 118.2° | 119.6° |
| C8 | C7 | C6 | 118.5° | 119.2° |
| C8 | C7 | H3 | 120.8° | 120.4° |
| C7 | C8 | H4 | 118.3° | 119.5° |
| C9 | C5 | C6 | 117.6° | 119.0° |
| C9 | C5 | N1 | 118.7° | 120.4° |
| C5 | C9 | H13 | 118.2° | 119.7° |
| C7 | C6 | C5 | 119.5° | 118.4° |
| C7 | C6 | H2 | 120.3° | 120.8° |
| C6 | C7 | H3 | 120.8° | 120.3° |
| C6 | C5 | N1 | 123.7° | 120.5° |
| C5 | C6 | H2 | 120.2° | 120.8° |
| C5 | N1 | C4 | 129.4° | 119.9° |
| C5 | N1 | H1 | 115.3° | 120.0° |
| O1 | S | N | 106.9° | 104.3° |
| O1 | S | O | 118.7° | 121.1° |
| O1 | S | C | 108.4° | 110.5° |
| N1 | C4 | C3 | 114.2° | 120.0° |
| N1 | C4 | O2 | 123.7° | 120.0° |
| C4 | N1 | H1 | 115.3° | 120.0° |
| N | S | O | 106.8° | 104.2° |
| N | S | C | 107.5° | 104.4° |
| S | N | C1 | 120.0° | 120.0° |
| S | N | H7 | 106.8° | 120.0° |
| O | S | C | 108.1° | 110.5° |
| S | C | H16 | 109.5° | 109.5° |
| S | C | H17 | 109.5° | 109.5° |
| S | C | H18 | 109.4° | 109.5° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H10 | 119.6° | 120.0° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| C11 | C10 | C3 | 120.6° | 120.0° |
| C11 | C10 | C15 | 118.5° | 120.0° |
| C10 | C11 | H10 | 119.6° | 120.0° |
| C3 | C4 | O2 | 122.1° | 120.0° |
| C4 | C3 | C10 | 109.9° | 109.5° |
| C4 | C3 | C2 | 111.5° | 109.4° |
| C4 | C3 | H19 | 107.8° | 109.5° |
| N | C1 | C2 | 114.9° | 109.5° |
| C1 | N | H7 | 106.8° | 120.1° |
| N | C1 | H8 | 108.1° | 109.4° |
| N | C1 | H9 | 108.1° | 109.5° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H5 | 120.2° | 120.0° |
| C13 | C12 | H14 | 119.9° | 120.0° |
| C10 | C3 | C2 | 111.9° | 109.5° |
| C3 | C10 | C15 | 120.8° | 120.0° |
| C10 | C3 | H19 | 107.9° | 109.5° |
| C3 | C2 | C1 | 115.7° | 109.5° |
| C3 | C2 | H11 | 107.9° | 109.5° |
| C3 | C2 | H12 | 107.9° | 109.5° |
| C2 | C3 | H19 | 107.7° | 109.5° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H6 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H5 | 120.2° | 120.0° |
| C13 | C14 | H15 | 119.9° | 120.0° |
| C2 | C1 | H8 | 108.1° | 109.5° |
| C2 | C1 | H9 | 108.1° | 109.4° |
| C1 | C2 | H11 | 107.9° | 109.5° |
| C1 | C2 | H12 | 107.9° | 109.4° |
| C14 | C15 | H6 | 119.6° | 120.0° |
| C15 | C14 | H15 | 119.9° | 120.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | N2 | C9 | C5 | 0.4° | 0.6° |
| N2 | C8 | C7 | C6 | 0.1° | 0.0° |
| N2 | C8 | C7 | H3 | 179.9° | 180.0° |
| C8 | N2 | C9 | H13 | 179.6° | 180.0° |
| C9 | N2 | C8 | C7 | 0.5° | 0.3° |
| N2 | C9 | C5 | H13 | 180.0° | 179.4° |
| N2 | C9 | C5 | C6 | 0.1° | 0.6° |
| N2 | C9 | C5 | N1 | 178.9° | 179.7° |
| C9 | N2 | C8 | H4 | 179.5° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C9 | C5 | C6 | C7 | 0.5° | 0.3° |
| C9 | C5 | C6 | N1 | 179.0° | 179.7° |
| C9 | C5 | N1 | C4 | 179.4° | 147.0° |
| C9 | C5 | N1 | H1 | 0.6° | 32.8° |
| C9 | C5 | C6 | H2 | 179.5° | 179.7° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 178.5° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C6 | C5 | N1 | C4 | 1.7° | 32.8° |
| C6 | C5 | N1 | H1 | 178.3° | 147.5° |
| C5 | C6 | C7 | H3 | 179.6° | 180.0° |
| C6 | C5 | C9 | H13 | 179.9° | 180.0° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | C3 | 171.0° | 174.9° |
| C5 | N1 | C4 | O2 | 8.6° | 5.1° |
| N1 | C5 | C6 | H2 | 1.5° | 0.0° |
| N1 | C5 | C9 | H13 | 1.1° | 0.3° |
| O1 | S | N | O | 128.0° | 127.9° |
| O1 | S | N | C | 116.2° | 116.1° |
| O1 | S | O | C | 123.9° | 131.5° |
| O1 | S | N | C1 | 162.1° | 51.0° |
| O1 | S | N | H7 | 76.4° | 128.9° |
| O1 | S | C | H16 | 180.0° | 171.6° |
| O1 | S | C | H17 | 60.0° | 68.4° |
| O1 | S | C | H18 | 60.0° | 51.6° |
| N1 | C4 | C3 | O2 | 179.6° | 180.0° |
| N1 | C4 | C3 | C10 | 90.0° | 60.0° |
| N1 | C4 | C3 | C2 | 145.3° | 180.0° |
| N1 | C4 | C3 | H19 | 27.3° | 60.0° |
| N | S | O | C | 115.4° | 111.7° |
| S | N | C1 | H7 | 121.5° | 179.9° |
| S | N | C1 | C2 | 153.9° | 165.0° |
| S | N | C1 | H8 | 85.3° | 75.1° |
| S | N | C1 | H9 | 33.1° | 45.0° |
| N | S | C | H16 | 64.8° | 60.0° |
| N | S | C | H17 | 55.2° | 180.0° |
| N | S | C | H18 | 175.2° | 60.0° |
| O | S | N | C1 | 69.9° | 178.9° |
| O | S | N | H7 | 51.6° | 1.0° |
| O | S | C | H16 | 50.1° | 51.6° |
| O | S | C | H17 | 170.1° | 68.4° |
| O | S | C | H18 | 69.9° | 171.5° |
| C | S | N | C1 | 45.9° | 65.0° |
| C | S | N | H7 | 167.4° | 115.0° |
| S | C | H16 | H17 | 120.0° | 120.0° |
| S | C | H16 | H18 | 120.0° | 120.0° |
| S | C | H17 | H18 | 120.0° | 120.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | C3 | 178.1° | 179.7° |
| C12 | C11 | C10 | C15 | 1.0° | 0.1° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H5 | 179.6° | 180.0° |
| C11 | C10 | C3 | C4 | 115.7° | 59.6° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C3 | C15 | 179.0° | 179.6° |
| C11 | C10 | C3 | C2 | 119.9° | 60.3° |
| C11 | C10 | C15 | C14 | 1.0° | 0.1° |
| C11 | C10 | C15 | H6 | 179.0° | 180.0° |
| C10 | C11 | C12 | H14 | 179.8° | 180.0° |
| C11 | C10 | C3 | H19 | 1.6° | 179.7° |
| C4 | C3 | C10 | C2 | 124.4° | 120.0° |
| C4 | C3 | C10 | H19 | 117.3° | 120.0° |
| C4 | C3 | C2 | H19 | 118.1° | 120.0° |
| C4 | C3 | C10 | C15 | 63.3° | 120.0° |
| C4 | C3 | C2 | C1 | 54.4° | 175.0° |
| C3 | C4 | N1 | H1 | 9.0° | 5.4° |
| C4 | C3 | C2 | H11 | 175.3° | 55.0° |
| C4 | C3 | C2 | H12 | 66.5° | 65.0° |
| O2 | C4 | C3 | C10 | 90.4° | 120.0° |
| O2 | C4 | C3 | C2 | 34.3° | 0.0° |
| O2 | C4 | N1 | H1 | 171.4° | 174.7° |
| O2 | C4 | C3 | H19 | 152.3° | 120.0° |
| N | C1 | C2 | C3 | 33.4° | 180.0° |
| N | C1 | C2 | H8 | 120.8° | 120.0° |
| N | C1 | C2 | H9 | 120.8° | 120.0° |
| N | C1 | H8 | H9 | 117.5° | 120.1° |
| N | C1 | C2 | H11 | 87.5° | 60.0° |
| N | C1 | C2 | H12 | 154.3° | 60.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H10 | 179.7° | 180.0° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C10 | C3 | C2 | H19 | 118.4° | 120.0° |
| C10 | C3 | C2 | C1 | 177.9° | 65.0° |
| C3 | C10 | C15 | C14 | 178.0° | 179.7° |
| C3 | C10 | C15 | H6 | 2.0° | 0.4° |
| C3 | C10 | C11 | H10 | 1.9° | 0.3° |
| C10 | C3 | C2 | H11 | 61.2° | 175.0° |
| C10 | C3 | C2 | H12 | 57.0° | 55.0° |
| C2 | C3 | C10 | C15 | 61.1° | 120.0° |
| C3 | C2 | C1 | H11 | 120.9° | 120.0° |
| C3 | C2 | C1 | H12 | 120.9° | 120.0° |
| C3 | C2 | C1 | H8 | 87.4° | 60.0° |
| C3 | C2 | C1 | H9 | 154.2° | 60.0° |
| C3 | C2 | H11 | H12 | 117.2° | 120.0° |
| C10 | C15 | C14 | C13 | 0.4° | 0.1° |
| C10 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C10 | C11 | H10 | 179.0° | 180.0° |
| C10 | C15 | C14 | H15 | 179.6° | 180.0° |
| C15 | C10 | C3 | H19 | 179.5° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 179.6° | 179.9° |
| C14 | C13 | C12 | H14 | 179.6° | 180.0° |
| C2 | C1 | N | H7 | 32.4° | 15.0° |
| C2 | C1 | H8 | H9 | 117.6° | 120.0° |
| C1 | C2 | H11 | H12 | 117.2° | 120.0° |
| C1 | C2 | C3 | H19 | 63.7° | 55.0° |
| C15 | C14 | C13 | H5 | 179.7° | 180.0° |
| H2 | C6 | C7 | H3 | 0.4° | 0.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H5 | C13 | C12 | H14 | 0.4° | 0.0° |
| H5 | C13 | C14 | H15 | 0.3° | 0.1° |
| H6 | C15 | C14 | H15 | 0.4° | 0.1° |
| H7 | N | C1 | H8 | 153.2° | 105.0° |
| H7 | N | C1 | H9 | 88.4° | 134.9° |
| H8 | C1 | C2 | H11 | 151.7° | 179.9° |
| H8 | C1 | C2 | H12 | 33.5° | 60.0° |
| H9 | C1 | C2 | H11 | 33.3° | 60.0° |
| H9 | C1 | C2 | H12 | 84.9° | 180.0° |
| H10 | C11 | C12 | H14 | 0.2° | 0.0° |
| H11 | C2 | C3 | H19 | 57.2° | 65.0° |
| H12 | C2 | C3 | H19 | 175.4° | 175.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
