8NS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C18 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | N | sing | 1.38Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.48Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N | sing | 1.45Å | 1.46Å | |
| C13 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.45Å | |
| C15 | N2 | sing | 1.46Å | 1.46Å | |
| C17 | C20 | sing | 1.46Å | 1.44Å | |
| C17 | C18 | sing | 1.48Å | 1.49Å | |
| C17 | C16 | doub | 1.36Å | 1.36Å | |
| C20 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.76Å | |
| C16 | N2 | sing | 1.36Å | 1.37Å | |
| C14 | N2 | sing | 1.35Å | 1.40Å | |
| C14 | O2 | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | S | sing | 1.81Å | 1.77Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N1 | C12 | 110.0° | 108.8° |
| N1 | C13 | C20 | 106.6° | 106.5° |
| N1 | C13 | C14 | 130.7° | 134.1° |
| C13 | N1 | H | 125.0° | 125.6° |
| N1 | C12 | C11 | 108.9° | 109.5° |
| C12 | N1 | H | 125.0° | 125.6° |
| N1 | C12 | H17 | 125.5° | 125.3° |
| C5 | C4 | C3 | 120.4° | 121.7° |
| C4 | C5 | C18 | 120.3° | 116.8° |
| C4 | C5 | N | 118.6° | 110.5° |
| C5 | C4 | H7 | 119.8° | 119.2° |
| C4 | C3 | C2 | 119.5° | 120.5° |
| C3 | C4 | H7 | 119.8° | 119.1° |
| C4 | C3 | H6 | 120.3° | 119.8° |
| C18 | C5 | N | 121.0° | 132.5° |
| C5 | C18 | C17 | 121.5° | 122.7° |
| C5 | C18 | C19 | 118.7° | 121.5° |
| C5 | N | C6 | 118.4° | 111.0° |
| C5 | N | C10 | 115.9° | 119.7° |
| C7 | C6 | N | 116.2° | 109.4° |
| C6 | C7 | C8 | 118.7° | 117.5° |
| C6 | C7 | C9 | 119.7° | 117.5° |
| C7 | C6 | H8 | 107.8° | 109.5° |
| C7 | C6 | H9 | 107.8° | 109.4° |
| C6 | C7 | H10 | 115.5° | 115.5° |
| C6 | N | C10 | 125.4° | 111.0° |
| N | C6 | H8 | 107.8° | 109.5° |
| N | C6 | H9 | 107.7° | 109.5° |
| C8 | C7 | C9 | 60.0° | 60.0° |
| C7 | C8 | C9 | 60.2° | 60.0° |
| C8 | C7 | H10 | 115.9° | 117.5° |
| C7 | C8 | H12 | 120.0° | 117.5° |
| C7 | C8 | H11 | 120.0° | 117.5° |
| C7 | C9 | C8 | 59.8° | 60.0° |
| C9 | C7 | H10 | 115.8° | 117.6° |
| C7 | C9 | H13 | 120.0° | 117.5° |
| C7 | C9 | H14 | 120.0° | 117.5° |
| C9 | C8 | H12 | 120.0° | 117.5° |
| C9 | C8 | H11 | 120.0° | 117.6° |
| C8 | C9 | H13 | 120.1° | 117.4° |
| C8 | C9 | H14 | 120.0° | 117.5° |
| C11 | C10 | N | 108.2° | 111.2° |
| C10 | C11 | C20 | 123.2° | 128.4° |
| C10 | C11 | C12 | 129.8° | 124.6° |
| C11 | C10 | H16 | 109.8° | 109.1° |
| C11 | C10 | H15 | 109.8° | 109.1° |
| N | C10 | H16 | 109.8° | 109.1° |
| N | C10 | H15 | 109.8° | 109.1° |
| C20 | C13 | C14 | 122.6° | 119.4° |
| C13 | C20 | C17 | 118.4° | 120.5° |
| C13 | C20 | C11 | 107.7° | 108.2° |
| C13 | C14 | N2 | 114.2° | 117.8° |
| C13 | C14 | O2 | 126.1° | 121.0° |
| C15 | N2 | C16 | 119.9° | 117.9° |
| C15 | N2 | C14 | 117.3° | 117.9° |
| N2 | C15 | H20 | 109.5° | 109.5° |
| N2 | C15 | H19 | 109.5° | 109.5° |
| N2 | C15 | H18 | 109.4° | 109.5° |
| C20 | C17 | C18 | 121.8° | 122.0° |
| C20 | C17 | C16 | 117.9° | 116.2° |
| C17 | C20 | C11 | 133.8° | 131.3° |
| C18 | C17 | C16 | 120.3° | 121.7° |
| C17 | C18 | C19 | 119.7° | 115.7° |
| C17 | C16 | N2 | 123.1° | 121.9° |
| C17 | C16 | H21 | 118.4° | 119.0° |
| C20 | C11 | C12 | 106.7° | 107.0° |
| C3 | C2 | C19 | 120.7° | 118.9° |
| C3 | C2 | S | 119.5° | 120.6° |
| C2 | C3 | H6 | 120.2° | 119.8° |
| C18 | C19 | C2 | 120.4° | 120.5° |
| C18 | C19 | H22 | 119.8° | 119.8° |
| C19 | C2 | S | 119.7° | 120.6° |
| C2 | C19 | H22 | 119.8° | 119.7° |
| C11 | C12 | H17 | 125.5° | 125.2° |
| C2 | S | C1 | 105.0° | 104.4° |
| C2 | S | O | 108.4° | 104.3° |
| C2 | S | O1 | 108.3° | 104.3° |
| C16 | N2 | C14 | 122.6° | 124.2° |
| N2 | C16 | H21 | 118.4° | 119.1° |
| N2 | C14 | O2 | 119.7° | 121.2° |
| C | C1 | S | 111.1° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C | C1 | H4 | 109.1° | 109.5° |
| C | C1 | H5 | 109.1° | 109.4° |
| C1 | S | O | 108.1° | 110.5° |
| C1 | S | O1 | 108.1° | 110.5° |
| S | C1 | H4 | 109.0° | 109.5° |
| S | C1 | H5 | 109.0° | 109.5° |
| O | S | O1 | 118.2° | 121.1° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H12 | C8 | H11 | 109.4° | 115.5° |
| H16 | C10 | H15 | 109.5° | 109.1° |
| H20 | C15 | H19 | 109.4° | 109.4° |
| H20 | C15 | H18 | 109.5° | 109.5° |
| H19 | C15 | H18 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 115.6° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.4° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N1 | C12 | H | 180.0° | 179.7° |
| N1 | C13 | C20 | C14 | 176.9° | 179.1° |
| N1 | C13 | C20 | C17 | 179.5° | 177.0° |
| N1 | C13 | C20 | C11 | 2.8° | 0.4° |
| C13 | N1 | C12 | C11 | 0.3° | 2.1° |
| N1 | C13 | C14 | N2 | 170.7° | 176.2° |
| N1 | C13 | C14 | O2 | 8.8° | 3.8° |
| C13 | N1 | C12 | H17 | 179.7° | 177.9° |
| N1 | C12 | C11 | C10 | 171.9° | 176.0° |
| C12 | N1 | C13 | C20 | 2.0° | 1.5° |
| C12 | N1 | C13 | C14 | 174.5° | 177.4° |
| N1 | C12 | C11 | C20 | 1.4° | 1.8° |
| N1 | C12 | C11 | H17 | 180.0° | 179.9° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | C18 | N | 175.0° | 174.4° |
| C4 | C5 | N | C6 | 82.1° | 99.6° |
| C4 | C5 | N | C10 | 103.6° | 129.0° |
| C4 | C5 | C18 | C17 | 178.1° | 174.1° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C18 | C19 | 1.3° | 4.4° |
| C5 | C4 | C3 | H6 | 179.8° | 179.9° |
| C3 | C4 | C5 | C18 | 1.4° | 3.0° |
| C3 | C4 | C5 | N | 173.7° | 172.6° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C19 | 1.8° | 1.5° |
| C4 | C3 | C2 | S | 174.4° | 178.5° |
| C18 | C5 | N | C6 | 102.8° | 85.7° |
| C18 | C5 | N | C10 | 71.4° | 45.7° |
| C5 | C18 | C17 | C20 | 36.7° | 23.5° |
| C5 | C18 | C17 | C19 | 176.8° | 178.5° |
| C5 | C18 | C17 | C16 | 143.5° | 155.6° |
| C5 | C18 | C19 | C2 | 0.3° | 2.9° |
| C18 | C5 | C4 | H7 | 178.6° | 177.0° |
| C5 | C18 | C19 | H22 | 179.7° | 177.1° |
| C5 | N | C6 | C7 | 99.2° | 75.8° |
| C5 | N | C6 | C10 | 173.6° | 135.8° |
| C5 | N | C10 | C11 | 85.2° | 67.7° |
| N | C5 | C18 | C17 | 3.1° | 11.5° |
| N | C5 | C18 | C19 | 173.7° | 170.1° |
| N | C5 | C4 | H7 | 6.3° | 7.3° |
| C5 | N | C6 | H8 | 139.9° | 164.2° |
| C5 | N | C6 | H9 | 21.8° | 44.2° |
| C5 | N | C10 | H16 | 155.0° | 171.9° |
| C5 | N | C10 | H15 | 34.5° | 52.7° |
| C7 | C6 | N | H8 | 121.0° | 120.0° |
| C7 | C6 | N | H9 | 121.0° | 119.9° |
| C6 | C7 | C8 | C9 | 109.6° | 107.5° |
| C6 | C7 | C8 | H10 | 144.2° | 144.9° |
| C6 | C7 | C9 | H10 | 145.6° | 145.0° |
| C7 | C6 | N | C10 | 87.2° | 148.5° |
| C7 | C6 | H8 | H9 | 117.0° | 119.9° |
| C6 | C7 | C8 | H12 | 0.1° | 0.0° |
| C6 | C7 | C8 | H11 | 140.8° | 145.0° |
| C6 | C7 | C9 | H13 | 142.5° | 145.1° |
| C6 | C7 | C9 | H14 | 1.3° | 0.0° |
| N | C6 | C7 | C8 | 105.3° | 175.3° |
| N | C6 | C7 | C9 | 175.2° | 116.1° |
| C6 | N | C10 | C11 | 88.6° | 63.7° |
| N | C6 | H8 | H9 | 116.9° | 120.1° |
| N | C6 | C7 | H10 | 39.1° | 29.6° |
| C6 | N | C10 | H16 | 31.3° | 56.7° |
| C6 | N | C10 | H15 | 151.7° | 175.9° |
| C8 | C7 | C9 | H10 | 106.3° | 107.5° |
| C7 | C8 | C9 | H12 | 109.5° | 107.5° |
| C7 | C8 | C9 | H11 | 109.5° | 107.5° |
| C8 | C7 | C6 | H8 | 15.7° | 55.2° |
| C8 | C7 | C6 | H9 | 133.7° | 64.8° |
| C7 | C8 | H12 | H11 | 144.6° | 145.7° |
| C8 | C7 | C9 | H13 | 109.4° | 107.4° |
| C8 | C7 | C9 | H14 | 109.4° | 107.5° |
| C9 | C7 | C6 | H8 | 54.3° | 123.8° |
| C9 | C7 | C6 | H9 | 63.8° | 3.8° |
| C7 | C9 | H13 | H14 | 144.9° | 145.7° |
| C9 | C8 | H12 | H11 | 144.6° | 145.7° |
| C8 | C9 | H13 | H14 | 144.9° | 145.7° |
| C11 | C10 | N | H16 | 119.8° | 120.4° |
| C11 | C10 | N | H15 | 119.8° | 120.4° |
| C10 | C11 | C20 | C13 | 171.3° | 176.9° |
| C10 | C11 | C20 | C17 | 5.9° | 7.0° |
| C10 | C11 | C20 | C12 | 173.9° | 177.7° |
| C11 | C10 | H16 | H15 | 120.6° | 119.2° |
| C10 | C11 | C12 | H17 | 8.0° | 3.9° |
| N | C10 | C11 | C20 | 31.2° | 34.5° |
| N | C10 | C11 | C12 | 141.2° | 142.8° |
| C10 | N | C6 | H8 | 33.8° | 28.5° |
| C10 | N | C6 | H9 | 151.9° | 91.6° |
| N | C10 | H16 | H15 | 120.6° | 119.2° |
| C13 | C20 | C17 | C11 | 177.0° | 175.7° |
| C13 | C20 | C17 | C18 | 172.4° | 179.5° |
| C13 | C20 | C17 | C16 | 7.4° | 0.3° |
| C13 | C20 | C11 | C12 | 2.6° | 0.8° |
| C20 | C13 | C14 | N2 | 5.4° | 2.6° |
| C20 | C13 | C14 | O2 | 175.2° | 177.4° |
| C20 | C13 | N1 | H | 178.0° | 178.2° |
| C13 | C14 | N2 | C15 | 173.6° | 178.6° |
| C14 | C13 | C20 | C17 | 3.7° | 2.1° |
| C14 | C13 | C20 | C11 | 174.0° | 178.7° |
| C13 | C14 | N2 | C16 | 11.3° | 1.4° |
| C13 | C14 | N2 | O2 | 179.5° | 180.0° |
| C14 | C13 | N1 | H | 5.5° | 2.9° |
| C15 | N2 | C16 | C17 | 176.9° | 179.6° |
| C15 | N2 | C16 | C14 | 174.9° | 180.0° |
| C15 | N2 | C14 | O2 | 5.9° | 1.4° |
| N2 | C15 | H20 | H19 | 120.0° | 120.0° |
| N2 | C15 | H20 | H18 | 120.0° | 120.0° |
| N2 | C15 | H19 | H18 | 120.0° | 120.0° |
| C15 | N2 | C16 | H21 | 3.1° | 0.4° |
| C20 | C17 | C18 | C16 | 179.8° | 179.1° |
| C20 | C17 | C18 | C19 | 140.1° | 158.0° |
| C17 | C20 | C11 | C12 | 179.8° | 175.2° |
| C20 | C17 | C16 | N2 | 1.8° | 0.9° |
| C20 | C17 | C16 | H21 | 178.2° | 179.1° |
| C18 | C17 | C20 | C11 | 10.6° | 4.9° |
| C17 | C18 | C19 | C2 | 176.6° | 175.6° |
| C18 | C17 | C16 | N2 | 178.0° | 178.2° |
| C17 | C18 | C19 | H22 | 3.5° | 4.4° |
| C18 | C17 | C16 | H21 | 2.0° | 1.7° |
| C16 | C17 | C20 | C11 | 169.6° | 176.0° |
| C16 | C17 | C18 | C19 | 39.7° | 22.9° |
| C17 | C16 | N2 | H21 | 180.0° | 180.0° |
| C17 | C16 | N2 | C14 | 8.1° | 0.4° |
| C20 | C11 | C10 | H16 | 151.0° | 154.9° |
| C20 | C11 | C10 | H15 | 88.6° | 85.9° |
| C20 | C11 | C12 | H17 | 178.6° | 178.3° |
| C3 | C2 | C19 | C18 | 1.9° | 0.1° |
| C3 | C2 | C19 | S | 176.2° | 180.0° |
| C3 | C2 | S | C1 | 101.6° | 90.0° |
| C3 | C2 | S | O | 13.7° | 153.9° |
| C3 | C2 | S | O1 | 143.1° | 26.0° |
| C2 | C3 | C4 | H7 | 179.8° | 180.0° |
| C3 | C2 | C19 | H22 | 178.1° | 179.9° |
| C18 | C19 | C2 | H22 | 180.0° | 180.0° |
| C18 | C19 | C2 | S | 174.3° | 179.9° |
| C19 | C2 | S | C1 | 82.1° | 90.0° |
| C19 | C2 | S | O | 162.6° | 26.0° |
| C19 | C2 | S | O1 | 33.2° | 153.9° |
| C19 | C2 | C3 | H6 | 178.1° | 178.5° |
| C11 | C12 | N1 | H | 179.7° | 177.6° |
| C12 | C11 | C10 | H16 | 21.4° | 22.4° |
| C12 | C11 | C10 | H15 | 99.0° | 96.8° |
| C2 | S | C1 | C | 154.8° | 180.0° |
| C2 | S | C1 | O | 115.5° | 111.6° |
| C2 | S | C1 | O1 | 115.4° | 111.6° |
| C2 | S | O | O1 | 123.6° | 116.8° |
| S | C2 | C3 | H6 | 5.6° | 1.5° |
| S | C2 | C19 | H22 | 5.7° | 0.1° |
| C2 | S | C1 | H4 | 34.6° | 60.0° |
| C2 | S | C1 | H5 | 84.9° | 60.0° |
| C16 | N2 | C14 | O2 | 169.2° | 178.6° |
| C16 | N2 | C15 | H20 | 180.0° | 90.0° |
| C16 | N2 | C15 | H19 | 60.0° | 150.0° |
| C16 | N2 | C15 | H18 | 60.0° | 30.0° |
| C14 | N2 | C15 | H20 | 4.8° | 90.0° |
| C14 | N2 | C15 | H19 | 124.8° | 29.9° |
| C14 | N2 | C15 | H18 | 115.2° | 150.0° |
| C14 | N2 | C16 | H21 | 171.9° | 179.6° |
| C | C1 | S | H4 | 120.3° | 120.0° |
| C | C1 | S | H5 | 120.3° | 120.0° |
| C | C1 | S | O | 39.3° | 68.4° |
| C | C1 | S | O1 | 89.7° | 68.4° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C | C1 | H4 | H5 | 119.3° | 119.9° |
| C1 | S | O | O1 | 123.1° | 131.5° |
| S | C1 | C | H1 | 180.0° | 60.0° |
| S | C1 | C | H2 | 60.0° | 59.9° |
| S | C1 | C | H3 | 60.0° | 179.9° |
| S | C1 | H4 | H5 | 119.2° | 120.0° |
| O | S | C1 | H4 | 81.0° | 51.6° |
| O | S | C1 | H5 | 159.6° | 171.6° |
| O1 | S | C1 | H4 | 150.0° | 171.6° |
| O1 | S | C1 | H5 | 30.5° | 51.6° |
| H | N1 | C12 | H17 | 0.3° | 2.4° |
| H7 | C4 | C3 | H6 | 0.2° | 0.1° |
| H8 | C6 | C7 | H10 | 160.0° | 90.4° |
| H9 | C6 | C7 | H10 | 81.9° | 149.6° |
| H10 | C7 | C8 | H12 | 144.3° | 144.9° |
| H10 | C7 | C8 | H11 | 3.4° | 0.0° |
| H10 | C7 | C9 | H13 | 3.1° | 0.0° |
| H10 | C7 | C9 | H14 | 144.3° | 145.0° |
| H12 | C8 | C9 | H13 | 141.1° | 145.0° |
| H12 | C8 | C9 | H14 | 0.1° | 0.0° |
| H11 | C8 | C9 | H13 | 0.1° | 0.0° |
| H11 | C8 | C9 | H14 | 141.0° | 145.0° |
| H20 | C15 | H19 | H18 | 120.0° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H4 | 59.8° | 60.0° |
| H1 | C | C1 | H5 | 59.7° | 180.0° |
| H2 | C | C1 | H4 | 60.3° | 179.9° |
| H2 | C | C1 | H5 | 179.8° | 60.1° |
| H3 | C | C1 | H4 | 179.8° | 59.9° |
| H3 | C | C1 | H5 | 60.2° | 60.0° |
