S1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C16 | sing | 1.34Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N5 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.39Å | 1.36Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | O | sing | 1.43Å | 1.43Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | C13 | 111.8° | 109.0° |
| N3 | N2 | C16 | 106.1° | 109.9° |
| N3 | N2 | H2 | 127.0° | 125.0° |
| N3 | C13 | C12 | 131.8° | 134.4° |
| N3 | C13 | C14 | 106.5° | 106.7° |
| N2 | C16 | C14 | 111.4° | 107.9° |
| C16 | N2 | H2 | 127.0° | 125.1° |
| N2 | C16 | H16 | 124.3° | 126.0° |
| C12 | C13 | C14 | 121.6° | 118.9° |
| C13 | C12 | C11 | 118.9° | 119.9° |
| C13 | C12 | H17 | 120.6° | 120.0° |
| C13 | C14 | C16 | 104.3° | 106.5° |
| C13 | C14 | C15 | 118.8° | 118.9° |
| C12 | C11 | C10 | 121.2° | 121.7° |
| C11 | C12 | H17 | 120.6° | 120.0° |
| C12 | C11 | H18 | 119.4° | 119.1° |
| C16 | C14 | C15 | 136.8° | 134.6° |
| C14 | C16 | H16 | 124.3° | 126.1° |
| C14 | C15 | C10 | 120.0° | 119.3° |
| C14 | C15 | H15 | 120.0° | 120.4° |
| C11 | C10 | C15 | 119.4° | 121.2° |
| C11 | C10 | C9 | 116.8° | 119.4° |
| C10 | C11 | H18 | 119.4° | 119.2° |
| C15 | C10 | C9 | 123.8° | 119.4° |
| C10 | C15 | H15 | 120.0° | 120.3° |
| C10 | C9 | C8 | 127.6° | 126.6° |
| C10 | C9 | N4 | 127.9° | 126.7° |
| C8 | C9 | N4 | 104.5° | 106.7° |
| C9 | C8 | N1 | 112.2° | 108.2° |
| C9 | C8 | H1 | 123.9° | 125.9° |
| C9 | N4 | N5 | 126.9° | 132.7° |
| C9 | N4 | C7 | 106.5° | 107.1° |
| C8 | N1 | C7 | 105.0° | 109.5° |
| N1 | C8 | H1 | 123.9° | 125.9° |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | H3 | 108.9° | 109.5° |
| C | C1 | H4 | 108.9° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| N5 | N4 | C7 | 126.5° | 120.1° |
| N4 | N5 | C4 | 113.3° | 120.6° |
| N4 | C7 | N1 | 111.8° | 108.4° |
| N4 | C7 | C6 | 116.6° | 119.2° |
| N1 | C7 | C6 | 131.6° | 132.4° |
| C1 | C2 | N | 116.9° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C1 | C2 | H9 | 105.7° | 109.5° |
| N5 | C4 | N | 113.2° | 119.7° |
| N5 | C4 | C5 | 125.9° | 120.7° |
| C7 | C6 | C5 | 118.8° | 119.3° |
| C7 | C6 | H6 | 120.6° | 120.3° |
| N | C4 | C5 | 120.6° | 119.6° |
| C4 | N | C2 | 128.9° | 120.0° |
| C4 | N | H14 | 104.4° | 120.0° |
| C4 | C5 | C6 | 118.2° | 120.1° |
| C4 | C5 | H5 | 120.9° | 120.0° |
| N | C2 | C3 | 109.5° | 109.4° |
| N | C2 | H9 | 106.4° | 109.5° |
| C2 | N | H14 | 104.4° | 120.0° |
| C2 | C3 | O | 113.0° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C2 | C3 | H8 | 108.6° | 109.5° |
| C3 | C2 | H9 | 105.6° | 109.4° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.4° |
| O | C3 | H7 | 108.6° | 109.5° |
| O | C3 | H8 | 108.6° | 109.4° |
| C3 | O | H10 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | C16 | H2 | 180.0° | 179.7° |
| N2 | N3 | C13 | C12 | 177.9° | 180.0° |
| N2 | N3 | C13 | C14 | 0.6° | 0.3° |
| N3 | N2 | C16 | C14 | 0.0° | 0.3° |
| N3 | N2 | C16 | H16 | 180.0° | 179.8° |
| C13 | N3 | N2 | C16 | 0.3° | 0.0° |
| N3 | C13 | C12 | C14 | 177.0° | 179.7° |
| N3 | C13 | C12 | C11 | 177.2° | 180.0° |
| N3 | C13 | C14 | C16 | 0.6° | 0.5° |
| N3 | C13 | C14 | C15 | 176.8° | 179.6° |
| C13 | N3 | N2 | H2 | 179.7° | 179.7° |
| N3 | C13 | C12 | H17 | 2.7° | 0.0° |
| N2 | C16 | C14 | C13 | 0.4° | 0.4° |
| N2 | C16 | C14 | H16 | 180.0° | 179.9° |
| N2 | C16 | C14 | C15 | 176.2° | 179.5° |
| C13 | C12 | C11 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 178.2° | 179.8° |
| C12 | C13 | C14 | C15 | 0.9° | 0.6° |
| C13 | C12 | C11 | C10 | 1.7° | 0.1° |
| C13 | C12 | C11 | H18 | 178.3° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C13 | C14 | C16 | C15 | 176.6° | 179.0° |
| C13 | C14 | C15 | C10 | 0.6° | 0.6° |
| C13 | C14 | C15 | H15 | 179.4° | 179.8° |
| C13 | C14 | C16 | H16 | 179.6° | 179.6° |
| C14 | C13 | C12 | H17 | 179.8° | 179.7° |
| C12 | C11 | C10 | H18 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 2.0° | 0.0° |
| C12 | C11 | C10 | C9 | 178.0° | 180.0° |
| C16 | C14 | C15 | C10 | 176.8° | 179.5° |
| C14 | C16 | N2 | H2 | 179.9° | 180.0° |
| C16 | C14 | C15 | H15 | 3.2° | 0.9° |
| C14 | C15 | C10 | C11 | 0.8° | 0.3° |
| C14 | C15 | C10 | H15 | 180.0° | 179.7° |
| C14 | C15 | C10 | C9 | 179.2° | 179.7° |
| C15 | C14 | C16 | H16 | 3.8° | 0.6° |
| C11 | C10 | C15 | C9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 8.3° | 174.3° |
| C11 | C10 | C9 | N4 | 173.7° | 5.8° |
| C11 | C10 | C15 | H15 | 179.2° | 179.9° |
| C10 | C11 | C12 | H17 | 178.3° | 180.0° |
| C15 | C10 | C9 | C8 | 171.7° | 5.7° |
| C15 | C10 | C9 | N4 | 6.3° | 174.2° |
| C15 | C10 | C11 | H18 | 178.0° | 180.0° |
| C10 | C9 | C8 | N4 | 178.4° | 179.9° |
| C10 | C9 | C8 | N1 | 178.5° | 180.0° |
| C10 | C9 | N4 | N5 | 0.3° | 0.1° |
| C10 | C9 | N4 | C7 | 178.2° | 180.0° |
| C10 | C9 | C8 | H1 | 1.5° | 0.0° |
| C9 | C10 | C15 | H15 | 0.8° | 0.0° |
| C9 | C10 | C11 | H18 | 2.0° | 0.0° |
| C9 | C8 | N1 | H1 | 180.0° | 180.0° |
| C8 | C9 | N4 | N5 | 178.7° | 179.9° |
| C8 | C9 | N4 | C7 | 0.1° | 0.0° |
| C9 | C8 | N1 | C7 | 0.3° | 0.0° |
| N4 | C9 | C8 | N1 | 0.1° | 0.0° |
| C9 | N4 | N5 | C7 | 178.3° | 179.9° |
| C9 | N4 | C7 | N1 | 0.4° | 0.0° |
| C9 | N4 | N5 | C4 | 176.1° | 180.0° |
| C9 | N4 | C7 | C6 | 176.6° | 180.0° |
| N4 | C9 | C8 | H1 | 179.8° | 180.0° |
| C8 | N1 | C7 | N4 | 0.4° | 0.0° |
| C8 | N1 | C7 | C6 | 176.0° | 180.0° |
| C | C1 | C2 | H3 | 120.3° | 120.0° |
| C | C1 | C2 | H4 | 120.3° | 120.0° |
| C | C1 | C2 | N | 153.7° | 65.8° |
| C | C1 | C2 | C3 | 78.9° | 174.2° |
| C | C1 | H3 | H4 | 119.0° | 120.0° |
| C | C1 | C2 | H9 | 35.6° | 54.2° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| N5 | N4 | C7 | N1 | 178.9° | 180.0° |
| N5 | N4 | C7 | C6 | 1.9° | 0.1° |
| N4 | N5 | C4 | N | 169.9° | 180.0° |
| N4 | N5 | C4 | C5 | 3.5° | 0.0° |
| N4 | C7 | N1 | C6 | 176.4° | 179.9° |
| C7 | N4 | N5 | C4 | 2.2° | 0.1° |
| N4 | C7 | C6 | C5 | 3.9° | 0.0° |
| N4 | C7 | C6 | H6 | 176.1° | 180.0° |
| N1 | C7 | C6 | C5 | 172.4° | 179.9° |
| C7 | N1 | C8 | H1 | 179.6° | 180.0° |
| N1 | C7 | C6 | H6 | 7.6° | 0.1° |
| C1 | C2 | N | C4 | 75.5° | 94.9° |
| C1 | C2 | N | C3 | 128.6° | 120.0° |
| C1 | C2 | N | H9 | 117.7° | 120.1° |
| C1 | C2 | C3 | H9 | 114.6° | 120.0° |
| C1 | C2 | C3 | O | 177.2° | 55.0° |
| C2 | C1 | H3 | H4 | 119.0° | 120.0° |
| C1 | C2 | C3 | H7 | 62.3° | 65.0° |
| C1 | C2 | C3 | H8 | 56.7° | 175.0° |
| C2 | C1 | C | H11 | 180.0° | 174.2° |
| C2 | C1 | C | H12 | 60.0° | 65.9° |
| C2 | C1 | C | H13 | 60.0° | 54.1° |
| C1 | C2 | N | H14 | 162.0° | 85.0° |
| N5 | C4 | N | C5 | 173.7° | 180.0° |
| N5 | C4 | N | C2 | 9.3° | 1.1° |
| N5 | C4 | C5 | C6 | 9.2° | 0.1° |
| N5 | C4 | C5 | H5 | 170.8° | 180.0° |
| N5 | C4 | N | H14 | 131.9° | 179.0° |
| C7 | C6 | C5 | C4 | 8.9° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 171.1° | 180.0° |
| C4 | N | C2 | H14 | 122.5° | 180.0° |
| C4 | N | C2 | C3 | 156.0° | 145.0° |
| N | C4 | C5 | C6 | 163.7° | 179.9° |
| N | C4 | C5 | H5 | 16.3° | 0.1° |
| C4 | N | C2 | H9 | 42.3° | 25.1° |
| C5 | C4 | N | C2 | 164.4° | 178.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 171.1° | 179.9° |
| C5 | C4 | N | H14 | 41.8° | 1.1° |
| N | C2 | C3 | H9 | 114.2° | 119.9° |
| N | C2 | C3 | O | 51.6° | 65.0° |
| N | C2 | C1 | H3 | 33.4° | 174.2° |
| N | C2 | C1 | H4 | 85.9° | 54.2° |
| N | C2 | C3 | H7 | 69.0° | 175.0° |
| N | C2 | C3 | H8 | 172.1° | 55.0° |
| C2 | C3 | O | H7 | 120.5° | 120.1° |
| C2 | C3 | O | H8 | 120.5° | 120.0° |
| C3 | C2 | C1 | H3 | 160.8° | 54.2° |
| C3 | C2 | C1 | H4 | 41.4° | 65.8° |
| C2 | C3 | H7 | H8 | 118.4° | 120.1° |
| C2 | C3 | O | H10 | 180.0° | 180.0° |
| C3 | C2 | N | H14 | 33.4° | 35.0° |
| O | C3 | H7 | H8 | 118.4° | 119.9° |
| O | C3 | C2 | H9 | 62.6° | 175.1° |
| H2 | N2 | C16 | H16 | 0.0° | 0.1° |
| H3 | C1 | C2 | H9 | 84.7° | 65.8° |
| H3 | C1 | C | H11 | 59.6° | 54.2° |
| H3 | C1 | C | H12 | 60.3° | 174.1° |
| H3 | C1 | C | H13 | 179.7° | 65.8° |
| H4 | C1 | C2 | H9 | 155.9° | 174.2° |
| H4 | C1 | C | H11 | 59.7° | 65.8° |
| H4 | C1 | C | H12 | 179.7° | 54.1° |
| H4 | C1 | C | H13 | 60.4° | 174.2° |
| H5 | C5 | C6 | H6 | 8.9° | 0.1° |
| H7 | C3 | C2 | H9 | 176.8° | 55.0° |
| H7 | C3 | O | H10 | 59.5° | 59.9° |
| H8 | C3 | C2 | H9 | 57.9° | 65.0° |
| H8 | C3 | O | H10 | 59.5° | 60.0° |
| H9 | C2 | N | H14 | 80.3° | 154.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H17 | C12 | C11 | H18 | 1.7° | 0.0° |
