7X6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.39Å | 1.39Å | |
| N2 | C6 | sing | 1.41Å | 1.41Å | |
| C7 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.41Å | 1.41Å | |
| C10 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| N4 | C11 | sing | 1.42Å | 1.42Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O3 | sing | 1.39Å | 1.39Å | |
| C12 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| O3 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | O4 | sing | 1.45Å | 1.45Å | |
| O4 | C14 | sing | 1.37Å | 1.37Å | |
| C14 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | CL1 | sing | 1.76Å | 1.76Å | |
| C1 | S1 | sing | 1.78Å | 1.78Å | |
| S1 | O1 | doub | 1.46Å | 1.46Å | |
| S1 | O2 | doub | 1.46Å | 1.46Å | |
| S1 | N1 | sing | 1.72Å | 1.72Å | |
| N1 | C2 | sing | 1.44Å | 1.44Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H2 | sing | 1.00Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 1.00Å | 1.00Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | HA | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | C6 | 126.0° | 126.0° |
| N2 | C7 | N3 | 111.5° | 111.5° |
| N2 | C7 | N5 | 121.6° | 121.6° |
| C7 | N2 | H2 | 117.0° | 117.0° |
| N2 | C6 | C5 | 114.6° | 114.6° |
| N2 | C6 | C18 | 124.4° | 124.4° |
| C6 | N2 | H2 | 117.0° | 117.0° |
| N3 | C7 | N5 | 126.9° | 126.9° |
| C7 | N3 | C8 | 116.2° | 116.2° |
| C7 | N5 | C10 | 116.3° | 116.3° |
| N3 | C8 | C9 | 120.1° | 120.1° |
| N3 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.0° | 119.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.5° |
| C9 | C10 | N4 | 122.1° | 122.1° |
| C9 | C10 | N5 | 121.4° | 121.4° |
| C10 | C9 | H9 | 120.5° | 120.5° |
| N4 | C10 | N5 | 116.4° | 116.4° |
| C10 | N4 | C11 | 122.4° | 122.4° |
| C10 | N4 | H4 | 118.8° | 118.8° |
| N4 | C11 | C12 | 121.2° | 121.2° |
| N4 | C11 | C17 | 122.8° | 122.8° |
| C11 | N4 | H4 | 118.8° | 118.8° |
| C12 | C11 | C17 | 116.0° | 116.0° |
| C11 | C12 | O3 | 124.4° | 124.4° |
| C11 | C12 | C14 | 123.2° | 123.2° |
| C11 | C17 | C16 | 120.5° | 120.5° |
| C11 | C17 | CL1 | 118.3° | 118.3° |
| O3 | C12 | C14 | 112.4° | 112.4° |
| C12 | O3 | C13 | 100.1° | 100.1° |
| C12 | C14 | O4 | 111.9° | 111.9° |
| C12 | C14 | C15 | 122.2° | 122.2° |
| O3 | C13 | O4 | 112.3° | 112.3° |
| O3 | C13 | H131 | 108.5° | 108.6° |
| O3 | C13 | H132 | 107.9° | 107.9° |
| C13 | O4 | C14 | 101.2° | 101.2° |
| O4 | C13 | H131 | 108.5° | 108.5° |
| O4 | C13 | H132 | 107.9° | 107.9° |
| O4 | C14 | C15 | 125.8° | 125.8° |
| C14 | C15 | C16 | 115.6° | 115.6° |
| C14 | C15 | H15 | 122.2° | 122.2° |
| C15 | C16 | C17 | 122.4° | 122.4° |
| C16 | C15 | H15 | 122.2° | 122.2° |
| C15 | C16 | H16 | 118.8° | 118.8° |
| C16 | C17 | CL1 | 121.2° | 121.2° |
| C17 | C16 | H16 | 118.8° | 118.8° |
| C1 | S1 | O1 | 104.8° | 104.8° |
| C1 | S1 | O2 | 106.8° | 106.8° |
| C1 | S1 | N1 | 103.4° | 103.4° |
| S1 | C1 | H1C1 | 109.5° | 109.5° |
| S1 | C1 | H1C2 | 109.5° | 109.5° |
| S1 | C1 | H1C3 | 109.5° | 109.5° |
| O1 | S1 | O2 | 119.5° | 119.5° |
| O1 | S1 | N1 | 117.1° | 117.1° |
| O2 | S1 | N1 | 103.7° | 103.7° |
| S1 | N1 | C2 | 122.2° | 122.2° |
| S1 | N1 | H1 | 105.4° | 105.4° |
| N1 | C2 | C3 | 114.8° | 114.8° |
| N1 | C2 | C18 | 124.4° | 124.4° |
| C2 | N1 | H1 | 105.4° | 105.4° |
| C3 | C2 | C18 | 120.8° | 120.8° |
| C2 | C3 | C4 | 120.2° | 120.2° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C2 | C18 | C6 | 118.2° | 118.2° |
| C2 | C18 | H18 | 120.9° | 120.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | HA | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C5 | C4 | HA | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | C18 | 121.1° | 121.1° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C6 | C18 | H18 | 120.9° | 120.9° |
| H131 | C13 | H132 | 111.7° | 111.7° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.5° | 109.5° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N2 | C6 | H2 | 180.0° | 180.0° |
| N2 | C7 | N3 | N5 | 178.2° | 178.2° |
| N2 | C7 | N3 | C8 | 179.2° | 179.2° |
| N2 | C7 | N5 | C10 | 177.9° | 177.9° |
| C7 | N2 | C6 | C5 | 177.2° | 177.2° |
| C7 | N2 | C6 | C18 | 2.3° | 2.3° |
| C6 | N2 | C7 | N3 | 175.2° | 175.2° |
| C6 | N2 | C7 | N5 | 3.1° | 3.1° |
| N2 | C6 | C18 | C2 | 179.7° | 179.7° |
| N2 | C6 | C5 | C4 | 179.9° | 179.9° |
| N2 | C6 | C5 | C18 | 179.5° | 179.5° |
| N2 | C6 | C18 | H18 | 0.3° | 0.3° |
| N2 | C6 | C5 | H5 | 0.1° | 0.1° |
| C7 | N3 | C8 | C9 | 0.9° | 0.9° |
| N3 | C7 | N5 | C10 | 0.1° | 0.1° |
| N3 | C7 | N2 | H2 | 4.8° | 4.8° |
| C7 | N3 | C8 | H8 | 179.1° | 179.1° |
| N5 | C7 | N3 | C8 | 1.0° | 1.0° |
| C7 | N5 | C10 | C9 | 1.3° | 1.3° |
| C7 | N5 | C10 | N4 | 180.0° | 180.0° |
| N5 | C7 | N2 | H2 | 176.9° | 176.9° |
| N3 | C8 | C9 | H8 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 0.2° | 0.2° |
| N3 | C8 | C9 | H9 | 179.8° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 179.9° | 179.9° |
| C8 | C9 | C10 | N5 | 1.4° | 1.4° |
| C9 | C10 | N4 | N5 | 178.6° | 178.6° |
| C9 | C10 | N4 | C11 | 1.6° | 1.6° |
| C10 | C9 | C8 | H8 | 179.8° | 179.8° |
| C9 | C10 | N4 | H4 | 178.4° | 178.4° |
| C10 | N4 | C11 | H4 | 180.0° | 180.0° |
| C10 | N4 | C11 | C12 | 70.8° | 70.8° |
| C10 | N4 | C11 | C17 | 110.1° | 110.1° |
| N4 | C10 | C9 | H9 | 0.1° | 0.1° |
| N5 | C10 | N4 | C11 | 177.0° | 177.0° |
| N5 | C10 | C9 | H9 | 178.6° | 178.6° |
| N5 | C10 | N4 | H4 | 3.0° | 3.0° |
| N4 | C11 | C12 | C17 | 179.1° | 179.1° |
| N4 | C11 | C12 | O3 | 1.4° | 1.4° |
| N4 | C11 | C12 | C14 | 178.4° | 178.4° |
| N4 | C11 | C17 | C16 | 179.6° | 179.6° |
| N4 | C11 | C17 | CL1 | 0.9° | 0.9° |
| C11 | C12 | O3 | C14 | 179.7° | 179.7° |
| C11 | C12 | O3 | C13 | 172.0° | 172.0° |
| C11 | C12 | C14 | O4 | 179.5° | 179.5° |
| C11 | C12 | C14 | C15 | 1.4° | 1.4° |
| C12 | C11 | C17 | C16 | 0.5° | 0.5° |
| C12 | C11 | C17 | CL1 | 180.0° | 180.0° |
| C12 | C11 | N4 | H4 | 109.2° | 109.2° |
| C17 | C11 | C12 | O3 | 179.5° | 179.5° |
| C17 | C11 | C12 | C14 | 0.8° | 0.8° |
| C11 | C17 | C16 | C15 | 1.2° | 1.2° |
| C11 | C17 | C16 | CL1 | 179.5° | 179.5° |
| C17 | C11 | N4 | H4 | 69.9° | 69.9° |
| C11 | C17 | C16 | H16 | 178.8° | 178.8° |
| C12 | O3 | C13 | O4 | 14.1° | 14.1° |
| O3 | C12 | C14 | O4 | 0.2° | 0.2° |
| O3 | C12 | C14 | C15 | 178.8° | 178.8° |
| C12 | O3 | C13 | H131 | 105.9° | 105.9° |
| C12 | O3 | C13 | H132 | 132.9° | 132.9° |
| C14 | C12 | O3 | C13 | 8.3° | 8.3° |
| C12 | C14 | O4 | C13 | 8.7° | 8.7° |
| C12 | C14 | O4 | C15 | 179.0° | 179.0° |
| C12 | C14 | C15 | C16 | 0.7° | 0.7° |
| C12 | C14 | C15 | H15 | 179.3° | 179.3° |
| O3 | C13 | O4 | H131 | 120.0° | 120.0° |
| O3 | C13 | O4 | H132 | 118.8° | 118.8° |
| O3 | C13 | O4 | C14 | 14.4° | 14.4° |
| O3 | C13 | H131 | H132 | 118.8° | 118.8° |
| C13 | O4 | C14 | C15 | 170.3° | 170.3° |
| O4 | C13 | H131 | H132 | 118.9° | 118.8° |
| O4 | C14 | C15 | C16 | 179.6° | 179.6° |
| C14 | O4 | C13 | H131 | 105.6° | 105.7° |
| C14 | O4 | C13 | H132 | 133.1° | 133.1° |
| O4 | C14 | C15 | H15 | 0.4° | 0.4° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.6° |
| C14 | C15 | C16 | H16 | 179.4° | 179.4° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL1 | 179.3° | 179.3° |
| C17 | C16 | C15 | H15 | 179.4° | 179.4° |
| CL1 | C17 | C16 | H16 | 0.7° | 0.7° |
| C1 | S1 | O1 | O2 | 119.6° | 119.6° |
| C1 | S1 | O1 | N1 | 113.8° | 113.8° |
| C1 | S1 | O2 | N1 | 108.8° | 108.8° |
| C1 | S1 | N1 | C2 | 61.2° | 61.2° |
| S1 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| S1 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| S1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | S1 | N1 | H1 | 58.7° | 58.7° |
| O1 | S1 | O2 | N1 | 132.7° | 132.7° |
| O1 | S1 | N1 | C2 | 53.3° | 53.3° |
| O1 | S1 | C1 | H1C1 | 101.0° | 101.0° |
| O1 | S1 | C1 | H1C2 | 138.9° | 138.9° |
| O1 | S1 | C1 | H1C3 | 18.9° | 18.9° |
| O1 | S1 | N1 | H1 | 173.3° | 173.3° |
| O2 | S1 | N1 | C2 | 172.6° | 172.6° |
| O2 | S1 | C1 | H1C1 | 26.7° | 26.7° |
| O2 | S1 | C1 | H1C2 | 93.3° | 93.3° |
| O2 | S1 | C1 | H1C3 | 146.7° | 146.7° |
| O2 | S1 | N1 | H1 | 52.6° | 52.6° |
| S1 | N1 | C2 | H1 | 120.0° | 120.0° |
| S1 | N1 | C2 | C3 | 155.5° | 155.5° |
| S1 | N1 | C2 | C18 | 25.9° | 25.9° |
| N1 | S1 | C1 | H1C1 | 135.8° | 135.8° |
| N1 | S1 | C1 | H1C2 | 15.8° | 15.8° |
| N1 | S1 | C1 | H1C3 | 104.2° | 104.2° |
| N1 | C2 | C3 | C18 | 178.7° | 178.7° |
| N1 | C2 | C3 | C4 | 179.9° | 179.9° |
| N1 | C2 | C18 | C6 | 179.8° | 179.8° |
| N1 | C2 | C3 | H3 | 0.0° | 0.0° |
| N1 | C2 | C18 | H18 | 0.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 1.1° |
| C3 | C2 | C18 | C6 | 1.3° | 1.3° |
| C3 | C2 | N1 | H1 | 35.5° | 35.5° |
| C3 | C2 | C18 | H18 | 178.7° | 178.7° |
| C2 | C3 | C4 | HA | 178.9° | 178.9° |
| C18 | C2 | C3 | C4 | 1.4° | 1.4° |
| C2 | C18 | C6 | C5 | 0.9° | 0.9° |
| C2 | C18 | C6 | H18 | 180.0° | 180.0° |
| C18 | C2 | N1 | H1 | 145.9° | 145.9° |
| C18 | C2 | C3 | H3 | 178.6° | 178.6° |
| C3 | C4 | C5 | HA | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.6° |
| C3 | C4 | C5 | H5 | 179.4° | 179.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C18 | 0.6° | 0.6° |
| C5 | C4 | C3 | H3 | 179.0° | 179.0° |
| C5 | C6 | N2 | H2 | 2.8° | 2.8° |
| C5 | C6 | C18 | H18 | 179.1° | 179.1° |
| C6 | C5 | C4 | HA | 179.4° | 179.4° |
| C18 | C6 | N2 | H2 | 177.7° | 177.7° |
| C18 | C6 | C5 | H5 | 179.4° | 179.4° |
| H8 | C8 | C9 | H9 | 0.2° | 0.2° |
| H15 | C15 | C16 | H16 | 0.6° | 0.6° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H3 | C3 | C4 | HA | 1.0° | 1.0° |
| HA | C4 | C5 | H5 | 0.7° | 0.7° |
