6S4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C4 | sing | 1.35Å | 1.35Å | |
| N | C1 | sing | 1.47Å | 1.49Å | |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.9° | 120.4° |
| C11 | C10 | C9 | 120.1° | 119.9° |
| C11 | C10 | H8 | 119.9° | 120.1° |
| C10 | C11 | H9 | 119.6° | 119.8° |
| C11 | C12 | C13 | 120.2° | 118.4° |
| C11 | C12 | C7 | 118.9° | 119.7° |
| C12 | C11 | H9 | 119.6° | 119.8° |
| C10 | C9 | C8 | 120.1° | 119.8° |
| C10 | C9 | H7 | 120.0° | 120.1° |
| C9 | C10 | H8 | 119.9° | 120.0° |
| C12 | C13 | N1 | 114.4° | 110.5° |
| C13 | C12 | C7 | 120.9° | 121.9° |
| C12 | C13 | H10 | 108.2° | 109.3° |
| C12 | C13 | H11 | 108.2° | 109.3° |
| C13 | N1 | C5 | 111.6° | 110.3° |
| C13 | N1 | H4 | 108.9° | 111.0° |
| N1 | C13 | H10 | 108.2° | 109.2° |
| N1 | C13 | H11 | 108.2° | 109.2° |
| C12 | C7 | C8 | 119.1° | 119.9° |
| C12 | C7 | C6 | 120.8° | 121.6° |
| C9 | C8 | C7 | 120.9° | 120.3° |
| C9 | C8 | H6 | 119.6° | 119.8° |
| C8 | C9 | H7 | 120.0° | 120.1° |
| N1 | C5 | C6 | 112.3° | 108.5° |
| N1 | C5 | C4 | 110.5° | 109.6° |
| N1 | C5 | H1 | 108.7° | 109.6° |
| C5 | N1 | H4 | 108.9° | 110.9° |
| C6 | C5 | C4 | 109.2° | 109.7° |
| C5 | C6 | C7 | 112.0° | 110.0° |
| C6 | C5 | H1 | 108.0° | 109.6° |
| C5 | C6 | H2 | 108.8° | 109.4° |
| C5 | C6 | H3 | 108.8° | 109.4° |
| C5 | C4 | N | 116.1° | 120.0° |
| C5 | C4 | O | 120.1° | 120.0° |
| C4 | C5 | H1 | 108.0° | 109.8° |
| C8 | C7 | C6 | 120.0° | 118.5° |
| C7 | C8 | H6 | 119.6° | 119.9° |
| C7 | C6 | H2 | 108.8° | 109.4° |
| C7 | C6 | H3 | 108.8° | 109.3° |
| C | C1 | N | 109.2° | 109.4° |
| C | C1 | C2 | 109.7° | 109.4° |
| C | C1 | C3 | 109.6° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.5° | 109.4° |
| C1 | C | H21 | 109.5° | 109.5° |
| C4 | N | C1 | 126.6° | 120.0° |
| N | C4 | O | 123.9° | 120.1° |
| C4 | N | H12 | 116.7° | 120.0° |
| N | C1 | C2 | 109.8° | 109.5° |
| N | C1 | C3 | 108.5° | 109.5° |
| C1 | N | H12 | 116.7° | 120.0° |
| C2 | C1 | C3 | 110.0° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.4° |
| C1 | C2 | H18 | 109.5° | 109.4° |
| C1 | C3 | H13 | 109.5° | 109.4° |
| C1 | C3 | H14 | 109.4° | 109.4° |
| C1 | C3 | H15 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.3° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H16 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.4° |
| H19 | C | H20 | 109.4° | 109.4° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 180.0° | 179.5° |
| C10 | C11 | C12 | C7 | 0.3° | 0.3° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C11 | C10 | C9 | H7 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 1.3° | 0.0° |
| C11 | C12 | C13 | C7 | 179.7° | 179.8° |
| C11 | C12 | C13 | N1 | 162.0° | 162.6° |
| C11 | C12 | C7 | C8 | 1.7° | 0.3° |
| C11 | C12 | C7 | C6 | 175.2° | 179.6° |
| C12 | C11 | C10 | H8 | 178.7° | 179.9° |
| C11 | C12 | C13 | H10 | 41.2° | 77.2° |
| C11 | C12 | C13 | H11 | 77.3° | 42.3° |
| C10 | C9 | C8 | H7 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 2.0° | 0.2° |
| C10 | C9 | C8 | H6 | 178.0° | 179.9° |
| C9 | C10 | C11 | H9 | 178.7° | 180.0° |
| C12 | C13 | N1 | H10 | 120.7° | 120.3° |
| C12 | C13 | N1 | H11 | 120.8° | 120.3° |
| C12 | C13 | N1 | C5 | 45.8° | 52.5° |
| C13 | C12 | C7 | C8 | 178.0° | 179.5° |
| C13 | C12 | C7 | C6 | 5.2° | 0.7° |
| C12 | C13 | N1 | H4 | 74.5° | 70.8° |
| C13 | C12 | C11 | H9 | 0.0° | 0.5° |
| C12 | C13 | H10 | H11 | 117.7° | 119.5° |
| N1 | C13 | C12 | C7 | 18.4° | 17.7° |
| C13 | N1 | C5 | H4 | 120.3° | 123.4° |
| C13 | N1 | C5 | C6 | 61.3° | 71.2° |
| C13 | N1 | C5 | C4 | 176.5° | 169.0° |
| C13 | N1 | C5 | H1 | 58.2° | 48.5° |
| N1 | C13 | H10 | H11 | 117.7° | 119.4° |
| C12 | C7 | C8 | C9 | 2.9° | 0.1° |
| C12 | C7 | C6 | C5 | 18.9° | 17.0° |
| C12 | C7 | C8 | C6 | 176.9° | 179.9° |
| C12 | C7 | C6 | H2 | 101.5° | 103.1° |
| C12 | C7 | C6 | H3 | 139.2° | 137.2° |
| C12 | C7 | C8 | H6 | 177.1° | 179.8° |
| C7 | C12 | C11 | H9 | 179.6° | 179.8° |
| C7 | C12 | C13 | H10 | 139.1° | 102.6° |
| C7 | C12 | C13 | H11 | 102.4° | 137.9° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 174.0° | 179.8° |
| C8 | C9 | C10 | H8 | 179.9° | 179.9° |
| N1 | C5 | C6 | C4 | 122.9° | 119.8° |
| N1 | C5 | C6 | H1 | 119.9° | 119.7° |
| N1 | C5 | C4 | H1 | 118.7° | 120.4° |
| N1 | C5 | C6 | C7 | 46.5° | 50.4° |
| N1 | C5 | C4 | N | 165.2° | 159.7° |
| N1 | C5 | C4 | O | 15.3° | 20.0° |
| N1 | C5 | C6 | H2 | 73.9° | 69.7° |
| N1 | C5 | C6 | H3 | 166.8° | 170.5° |
| C5 | N1 | C13 | H10 | 166.6° | 67.8° |
| C5 | N1 | C13 | H11 | 74.9° | 172.8° |
| C6 | C5 | C4 | H1 | 117.2° | 120.5° |
| C5 | C6 | C7 | C8 | 164.3° | 163.1° |
| C5 | C6 | C7 | H2 | 120.4° | 120.1° |
| C5 | C6 | C7 | H3 | 120.4° | 120.1° |
| C6 | C5 | C4 | N | 70.8° | 81.2° |
| C6 | C5 | C4 | O | 108.8° | 99.0° |
| C5 | C6 | H2 | H3 | 118.8° | 119.8° |
| C6 | C5 | N1 | H4 | 59.1° | 52.2° |
| C4 | C5 | C6 | C7 | 169.4° | 170.2° |
| C5 | C4 | N | O | 179.5° | 179.8° |
| C5 | C4 | N | C1 | 177.4° | 179.7° |
| C4 | C5 | C6 | H2 | 49.0° | 50.0° |
| C4 | C5 | C6 | H3 | 70.2° | 69.8° |
| C4 | C5 | N1 | H4 | 63.1° | 67.5° |
| C5 | C4 | N | H12 | 2.6° | 0.2° |
| C8 | C7 | C6 | H2 | 75.3° | 76.8° |
| C8 | C7 | C6 | H3 | 44.0° | 42.9° |
| C7 | C8 | C9 | H7 | 178.0° | 180.0° |
| C7 | C6 | C5 | H1 | 73.4° | 69.3° |
| C7 | C6 | H2 | H3 | 118.8° | 119.7° |
| C6 | C7 | C8 | H6 | 6.0° | 0.3° |
| C | C1 | N | C4 | 177.0° | 60.1° |
| C | C1 | N | C2 | 120.3° | 119.9° |
| C | C1 | N | C3 | 119.4° | 120.0° |
| C | C1 | C2 | C3 | 120.6° | 120.0° |
| C | C1 | N | H12 | 3.0° | 120.0° |
| C | C1 | C3 | H13 | 180.0° | 180.0° |
| C | C1 | C3 | H14 | 60.0° | 60.0° |
| C | C1 | C3 | H15 | 60.0° | 60.0° |
| C | C1 | C2 | H16 | 180.0° | 60.0° |
| C | C1 | C2 | H17 | 60.0° | 60.1° |
| C | C1 | C2 | H18 | 60.0° | 180.0° |
| C1 | C | H19 | H20 | 120.0° | 119.9° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C4 | N | C1 | H12 | 180.0° | 179.9° |
| C4 | N | C1 | C2 | 56.7° | 180.0° |
| C4 | N | C1 | C3 | 63.6° | 59.9° |
| N | C4 | C5 | H1 | 46.5° | 39.3° |
| C1 | N | C4 | O | 2.1° | 0.1° |
| N | C1 | C2 | C3 | 119.4° | 120.0° |
| N | C1 | C3 | H13 | 60.8° | 60.1° |
| N | C1 | C3 | H14 | 179.2° | 180.0° |
| N | C1 | C3 | H15 | 59.1° | 60.0° |
| N | C1 | C2 | H16 | 60.0° | 60.0° |
| N | C1 | C2 | H17 | 60.0° | 180.0° |
| N | C1 | C2 | H18 | 180.0° | 60.1° |
| N | C1 | C | H19 | 180.0° | 60.1° |
| N | C1 | C | H20 | 60.0° | 180.0° |
| N | C1 | C | H21 | 60.0° | 60.0° |
| O | C4 | C5 | H1 | 134.0° | 140.5° |
| O | C4 | N | H12 | 177.9° | 180.0° |
| C2 | C1 | N | H12 | 123.3° | 0.1° |
| C2 | C1 | C3 | H13 | 59.4° | 60.0° |
| C2 | C1 | C3 | H14 | 60.7° | 60.0° |
| C2 | C1 | C3 | H15 | 179.3° | 180.0° |
| C1 | C2 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | H16 | H18 | 120.0° | 120.0° |
| C1 | C2 | H17 | H18 | 120.0° | 119.9° |
| C2 | C1 | C | H19 | 59.6° | 180.0° |
| C2 | C1 | C | H20 | 60.3° | 60.1° |
| C2 | C1 | C | H21 | 179.7° | 60.0° |
| C3 | C1 | N | H12 | 116.4° | 120.0° |
| C1 | C3 | H13 | H14 | 120.0° | 120.0° |
| C1 | C3 | H13 | H15 | 120.0° | 120.0° |
| C1 | C3 | H14 | H15 | 120.0° | 120.0° |
| C3 | C1 | C2 | H16 | 59.4° | 180.0° |
| C3 | C1 | C2 | H17 | 179.4° | 60.0° |
| C3 | C1 | C2 | H18 | 60.7° | 60.0° |
| C3 | C1 | C | H19 | 61.2° | 60.0° |
| C3 | C1 | C | H20 | 178.8° | 60.0° |
| C3 | C1 | C | H21 | 58.8° | 180.0° |
| H1 | C5 | C6 | H2 | 166.2° | 170.6° |
| H1 | C5 | C6 | H3 | 47.0° | 50.8° |
| H1 | C5 | N1 | H4 | 178.5° | 171.9° |
| H4 | N1 | C13 | H10 | 46.3° | 168.9° |
| H4 | N1 | C13 | H11 | 164.8° | 49.4° |
| H6 | C8 | C9 | H7 | 2.0° | 0.1° |
| H7 | C9 | C10 | H8 | 0.1° | 0.0° |
| H8 | C10 | C11 | H9 | 1.3° | 0.1° |
| H13 | C3 | H14 | H15 | 120.0° | 120.1° |
| H16 | C2 | H17 | H18 | 120.0° | 120.1° |
| H19 | C | H20 | H21 | 119.9° | 120.0° |
