S7Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C16 | sing | 1.35Å | 1.31Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.31Å | Aromatic |
| C16 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.56Å | |
| C3 | N | sing | 1.46Å | 1.41Å | |
| C7 | C11 | sing | 1.51Å | 1.52Å | |
| C7 | N | sing | 1.46Å | 1.24Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C11 | C14 | doub | 1.35Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.40Å | |
| C6 | C2 | sing | 1.47Å | 1.52Å | |
| C6 | O | doub | 1.22Å | 1.44Å | |
| C | C2 | doub | 1.38Å | 1.31Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C4 | sing | 1.45Å | 1.45Å | Aromatic |
| N3 | C14 | sing | 1.34Å | 1.31Å | Aromatic |
| C8 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C5 | sing | 1.37Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.42Å | 1.34Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N2 | C11 | 108.7° | 107.2° |
| N2 | C16 | N3 | 109.6° | 108.7° |
| N2 | C16 | H11 | 125.2° | 125.6° |
| C16 | N2 | H21 | 125.6° | 126.4° |
| N2 | C11 | C7 | 126.0° | 126.6° |
| N2 | C11 | C14 | 106.1° | 106.8° |
| C11 | N2 | H21 | 125.7° | 126.4° |
| C16 | N3 | C14 | 107.8° | 109.2° |
| N3 | C16 | H11 | 125.2° | 125.7° |
| C1 | C3 | N | 113.3° | 112.7° |
| C3 | C1 | C | 111.3° | 108.9° |
| C3 | C1 | H3 | 109.0° | 109.5° |
| C3 | C1 | H4 | 109.0° | 109.7° |
| C1 | C3 | H12 | 108.5° | 108.8° |
| C1 | C3 | H13 | 108.5° | 108.8° |
| C3 | N | C7 | 110.0° | 118.8° |
| C3 | N | C6 | 111.5° | 122.4° |
| N | C3 | H12 | 108.5° | 108.9° |
| N | C3 | H13 | 108.6° | 108.9° |
| C11 | C7 | N | 113.5° | 109.5° |
| C7 | C11 | C14 | 127.9° | 126.6° |
| C11 | C7 | H15 | 108.5° | 109.5° |
| C11 | C7 | H16 | 108.5° | 109.5° |
| C7 | N | C6 | 107.1° | 118.8° |
| N | C7 | H15 | 108.5° | 109.5° |
| N | C7 | H16 | 108.5° | 109.5° |
| C1 | C | C2 | 120.6° | 120.9° |
| C1 | C | N1 | 131.0° | 129.5° |
| C | C1 | H3 | 109.0° | 109.6° |
| C | C1 | H4 | 109.0° | 109.6° |
| C11 | C14 | N3 | 107.8° | 108.0° |
| C11 | C14 | C15 | 127.0° | 126.0° |
| N | C6 | C2 | 113.9° | 116.9° |
| N | C6 | O | 109.8° | 121.6° |
| C2 | C6 | O | 109.0° | 121.5° |
| C6 | C2 | C | 122.6° | 120.9° |
| C6 | C2 | C4 | 130.5° | 132.3° |
| C2 | C | N1 | 108.4° | 109.6° |
| C | C2 | C4 | 106.8° | 106.8° |
| C | N1 | C8 | 125.6° | 124.9° |
| C | N1 | C5 | 109.9° | 110.2° |
| C2 | C4 | C5 | 105.5° | 105.6° |
| C2 | C4 | C9 | 134.4° | 133.2° |
| N3 | C14 | C15 | 125.2° | 126.0° |
| C8 | N1 | C5 | 124.4° | 124.9° |
| N1 | C8 | H17 | 109.5° | 109.5° |
| N1 | C8 | H18 | 109.5° | 109.5° |
| N1 | C8 | H19 | 109.5° | 109.5° |
| N1 | C5 | C4 | 109.3° | 107.8° |
| N1 | C5 | C10 | 130.3° | 131.6° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.4° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C5 | C4 | C9 | 120.1° | 121.2° |
| C4 | C5 | C10 | 120.4° | 120.7° |
| C4 | C9 | C12 | 119.6° | 117.0° |
| C4 | C9 | H20 | 120.2° | 121.5° |
| C5 | C10 | C13 | 119.4° | 117.2° |
| C5 | C10 | H5 | 120.3° | 121.4° |
| C9 | C12 | C13 | 120.1° | 121.9° |
| C9 | C12 | H6 | 120.0° | 119.1° |
| C12 | C9 | H20 | 120.2° | 121.5° |
| C10 | C13 | C12 | 120.3° | 122.1° |
| C13 | C10 | H5 | 120.3° | 121.4° |
| C10 | C13 | H7 | 119.8° | 118.9° |
| C13 | C12 | H6 | 119.9° | 119.1° |
| C12 | C13 | H7 | 119.8° | 119.0° |
| H3 | C1 | H4 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H10 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.4° | 108.7° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H17 | C8 | H19 | 109.4° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N2 | C11 | H21 | 180.0° | 179.8° |
| N2 | C16 | N3 | H11 | 180.0° | 179.6° |
| C16 | N2 | C11 | C7 | 179.7° | 179.7° |
| C16 | N2 | C11 | C14 | 0.2° | 0.1° |
| N2 | C16 | N3 | C14 | 0.1° | 0.4° |
| C11 | N2 | C16 | N3 | 0.2° | 0.2° |
| N2 | C11 | C7 | C14 | 179.4° | 179.6° |
| N2 | C11 | C7 | N | 113.7° | 100.4° |
| N2 | C11 | C14 | N3 | 0.2° | 0.3° |
| N2 | C11 | C14 | C15 | 179.8° | 179.7° |
| C11 | N2 | C16 | H11 | 179.8° | 179.7° |
| N2 | C11 | C7 | H15 | 125.7° | 19.6° |
| N2 | C11 | C7 | H16 | 6.9° | 139.6° |
| C16 | N3 | C14 | C11 | 0.1° | 0.4° |
| C16 | N3 | C14 | C15 | 179.9° | 179.6° |
| N3 | C16 | N2 | H21 | 179.8° | 180.0° |
| C1 | C3 | N | H12 | 120.6° | 120.8° |
| C1 | C3 | N | H13 | 120.6° | 120.8° |
| C1 | C3 | N | C7 | 179.3° | 141.0° |
| C3 | C1 | C | H3 | 120.2° | 119.8° |
| C3 | C1 | C | H4 | 120.3° | 120.0° |
| C1 | C3 | N | C6 | 60.6° | 38.7° |
| C3 | C1 | C | C2 | 10.3° | 29.4° |
| C3 | C1 | C | N1 | 170.0° | 150.5° |
| C3 | C1 | H3 | H4 | 119.2° | 120.4° |
| C1 | C3 | H12 | H13 | 118.2° | 118.4° |
| C3 | N | C7 | C11 | 68.0° | 84.0° |
| C3 | N | C7 | C6 | 121.4° | 179.7° |
| N | C3 | C1 | C | 39.8° | 46.6° |
| C3 | N | C6 | C2 | 49.5° | 7.5° |
| C3 | N | C6 | O | 172.0° | 172.5° |
| N | C3 | C1 | H3 | 160.1° | 73.2° |
| N | C3 | C1 | H4 | 80.4° | 166.5° |
| N | C3 | H12 | H13 | 118.3° | 118.5° |
| C3 | N | C7 | H15 | 171.5° | 36.1° |
| C3 | N | C7 | H16 | 52.6° | 156.1° |
| C11 | C7 | N | H15 | 120.6° | 120.0° |
| C11 | C7 | N | H16 | 120.6° | 120.0° |
| C11 | C7 | N | C6 | 170.6° | 95.8° |
| C7 | C11 | C14 | N3 | 179.7° | 180.0° |
| C7 | C11 | C14 | C15 | 0.3° | 0.1° |
| C11 | C7 | H15 | H16 | 118.2° | 120.0° |
| C7 | C11 | N2 | H21 | 0.3° | 0.1° |
| N | C7 | C11 | C14 | 66.9° | 80.0° |
| C7 | N | C6 | C2 | 169.9° | 172.3° |
| C7 | N | C6 | O | 67.6° | 7.8° |
| C7 | N | C3 | H12 | 60.2° | 98.2° |
| C7 | N | C3 | H13 | 58.7° | 20.2° |
| N | C7 | H15 | H16 | 118.2° | 120.0° |
| C1 | C | C2 | C6 | 0.9° | 0.3° |
| C1 | C | C2 | N1 | 179.8° | 179.9° |
| C1 | C | C2 | C4 | 179.9° | 179.8° |
| C1 | C | N1 | C8 | 0.1° | 0.2° |
| C1 | C | N1 | C5 | 180.0° | 179.8° |
| C | C1 | H3 | H4 | 119.2° | 120.3° |
| C | C1 | C3 | H12 | 160.4° | 74.2° |
| C | C1 | C3 | H13 | 80.8° | 167.5° |
| C11 | C14 | N3 | C15 | 180.0° | 180.0° |
| C11 | C14 | C15 | H8 | 180.0° | 84.6° |
| C11 | C14 | C15 | H9 | 60.0° | 155.4° |
| C11 | C14 | C15 | H10 | 60.0° | 35.4° |
| C14 | C11 | C7 | H15 | 53.7° | 160.0° |
| C14 | C11 | C7 | H16 | 172.5° | 40.0° |
| C14 | C11 | N2 | H21 | 179.8° | 179.8° |
| N | C6 | C2 | O | 122.9° | 180.0° |
| N | C6 | C2 | C | 20.0° | 13.3° |
| N | C6 | C2 | C4 | 161.3° | 166.8° |
| C6 | N | C3 | H12 | 178.9° | 82.1° |
| C6 | N | C3 | H13 | 60.0° | 159.5° |
| C6 | N | C7 | H15 | 50.1° | 144.2° |
| C6 | N | C7 | H16 | 68.8° | 24.2° |
| C6 | C2 | C | C4 | 179.0° | 179.9° |
| C6 | C2 | C | N1 | 179.3° | 179.9° |
| C6 | C2 | C4 | C5 | 179.2° | 179.9° |
| C6 | C2 | C4 | C9 | 1.0° | 0.1° |
| O | C6 | C2 | C | 142.9° | 166.7° |
| O | C6 | C2 | C4 | 38.3° | 13.2° |
| C2 | C | N1 | C8 | 179.8° | 179.9° |
| C2 | C | N1 | C5 | 0.3° | 0.1° |
| C | C2 | C4 | C5 | 0.3° | 0.0° |
| C | C2 | C4 | C9 | 179.9° | 180.0° |
| C2 | C | C1 | H3 | 130.5° | 90.4° |
| C2 | C | C1 | H4 | 110.0° | 149.4° |
| N1 | C | C2 | C4 | 0.3° | 0.1° |
| C | N1 | C8 | C5 | 179.9° | 180.0° |
| C | N1 | C5 | C4 | 0.1° | 0.1° |
| C | N1 | C5 | C10 | 179.9° | 179.9° |
| N1 | C | C1 | H3 | 49.8° | 89.8° |
| N1 | C | C1 | H4 | 69.7° | 30.5° |
| C | N1 | C8 | H17 | 180.0° | 90.0° |
| C | N1 | C8 | H18 | 60.0° | 150.0° |
| C | N1 | C8 | H19 | 60.0° | 30.0° |
| C2 | C4 | C5 | N1 | 0.1° | 0.0° |
| C2 | C4 | C5 | C9 | 179.8° | 180.0° |
| C2 | C4 | C5 | C10 | 179.9° | 180.0° |
| C2 | C4 | C9 | C12 | 179.8° | 180.0° |
| C2 | C4 | C9 | H20 | 0.2° | 0.0° |
| N3 | C14 | C15 | H8 | 0.0° | 95.4° |
| N3 | C14 | C15 | H9 | 120.0° | 24.6° |
| N3 | C14 | C15 | H10 | 120.0° | 144.6° |
| C14 | N3 | C16 | H11 | 180.0° | 179.9° |
| C8 | N1 | C5 | C4 | 180.0° | 179.9° |
| C8 | N1 | C5 | C10 | 0.0° | 0.1° |
| N1 | C8 | H17 | H18 | 120.0° | 120.0° |
| N1 | C8 | H17 | H19 | 120.0° | 120.0° |
| N1 | C8 | H18 | H19 | 120.0° | 120.0° |
| N1 | C5 | C4 | C10 | 180.0° | 180.0° |
| N1 | C5 | C4 | C9 | 180.0° | 180.0° |
| N1 | C5 | C10 | C13 | 179.8° | 180.0° |
| N1 | C5 | C10 | H5 | 0.1° | 0.0° |
| C5 | N1 | C8 | H17 | 0.1° | 90.0° |
| C5 | N1 | C8 | H18 | 119.9° | 30.0° |
| C5 | N1 | C8 | H19 | 120.1° | 150.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C5 | C4 | C9 | C12 | 0.0° | 0.0° |
| C4 | C5 | C10 | C13 | 0.1° | 0.0° |
| C4 | C5 | C10 | H5 | 179.9° | 180.0° |
| C5 | C4 | C9 | H20 | 179.9° | 180.0° |
| C9 | C4 | C5 | C10 | 0.1° | 0.0° |
| C4 | C9 | C12 | H20 | 180.0° | 179.9° |
| C4 | C9 | C12 | C13 | 0.2° | 0.0° |
| C4 | C9 | C12 | H6 | 179.8° | 180.0° |
| C5 | C10 | C13 | H5 | 180.0° | 180.0° |
| C5 | C10 | C13 | C12 | 0.3° | 0.0° |
| C5 | C10 | C13 | H7 | 179.7° | 180.0° |
| C9 | C12 | C13 | C10 | 0.4° | 0.0° |
| C9 | C12 | C13 | H6 | 180.0° | 179.9° |
| C9 | C12 | C13 | H7 | 179.6° | 180.0° |
| C10 | C13 | C12 | H7 | 180.0° | 180.0° |
| C10 | C13 | C12 | H6 | 179.6° | 179.9° |
| C12 | C13 | C10 | H5 | 179.7° | 180.0° |
| C13 | C12 | C9 | H20 | 179.8° | 180.0° |
| H3 | C1 | C3 | H12 | 79.4° | 166.0° |
| H3 | C1 | C3 | H13 | 39.5° | 47.7° |
| H4 | C1 | C3 | H12 | 40.1° | 45.7° |
| H4 | C1 | C3 | H13 | 159.0° | 72.6° |
| H5 | C10 | C13 | H7 | 0.3° | 0.0° |
| H6 | C12 | C13 | H7 | 0.4° | 0.1° |
| H6 | C12 | C9 | H20 | 0.2° | 0.1° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | N2 | H21 | 0.1° | 0.4° |
| H17 | C8 | H18 | H19 | 120.0° | 120.0° |
