7X5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.41Å | 1.41Å | |
| N1 | C6 | sing | 1.42Å | 1.42Å | |
| C7 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | N4 | doub | 1.34Å | 1.34Å | Aromatic |
| N2 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.42Å | 1.42Å | |
| C10 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.40Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O3 | sing | 1.38Å | 1.38Å | |
| C12 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| O3 | C13 | sing | 1.44Å | 1.44Å | |
| C13 | O4 | sing | 1.45Å | 1.45Å | |
| O4 | C14 | sing | 1.38Å | 1.38Å | |
| C14 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.73Å | 1.73Å | |
| C1 | S1 | sing | 1.77Å | 1.77Å | |
| S1 | O1 | doub | 1.45Å | 1.45Å | |
| S1 | O2 | doub | 1.45Å | 1.45Å | |
| S1 | C2 | sing | 1.79Å | 1.79Å | |
| 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 | 1.38Å | 1.38Å | Aromatic |
| C6 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | 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 | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | 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 | N1 | C6 | 122.6° | 122.6° |
| N1 | C7 | N2 | 111.7° | 111.7° |
| N1 | C7 | N4 | 123.2° | 123.2° |
| C7 | N1 | H1 | 118.7° | 118.7° |
| N1 | C6 | C5 | 117.4° | 117.4° |
| N1 | C6 | C18 | 124.2° | 124.2° |
| C6 | N1 | H1 | 118.7° | 118.7° |
| N2 | C7 | N4 | 125.0° | 125.0° |
| C7 | N2 | C8 | 117.1° | 117.1° |
| C7 | N4 | C10 | 116.4° | 116.4° |
| N2 | C8 | C9 | 122.2° | 122.2° |
| N2 | C8 | H8 | 118.9° | 118.9° |
| C8 | C9 | C10 | 116.9° | 116.9° |
| C9 | C8 | H8 | 118.9° | 118.9° |
| C8 | C9 | H9 | 121.5° | 121.5° |
| C9 | C10 | N3 | 120.4° | 120.4° |
| C9 | C10 | N4 | 122.4° | 122.4° |
| C10 | C9 | H9 | 121.5° | 121.5° |
| N3 | C10 | N4 | 117.2° | 117.2° |
| C10 | N3 | C11 | 123.9° | 123.9° |
| C10 | N3 | H3 | 118.1° | 118.1° |
| N3 | C11 | C12 | 122.0° | 122.0° |
| N3 | C11 | C17 | 121.7° | 121.7° |
| C11 | N3 | H3 | 118.1° | 118.1° |
| C12 | C11 | C17 | 116.3° | 116.3° |
| C11 | C12 | O3 | 124.8° | 124.8° |
| C11 | C12 | C14 | 122.6° | 122.6° |
| C11 | C17 | C16 | 121.0° | 121.0° |
| C11 | C17 | CL1 | 118.6° | 118.6° |
| O3 | C12 | C14 | 112.6° | 112.6° |
| C12 | O3 | C13 | 99.8° | 99.8° |
| C12 | C14 | O4 | 112.4° | 112.4° |
| C12 | C14 | C15 | 121.7° | 121.7° |
| O3 | C13 | O4 | 112.9° | 112.9° |
| O3 | C13 | H131 | 108.4° | 108.4° |
| O3 | C13 | H132 | 107.6° | 107.6° |
| C13 | O4 | C14 | 99.7° | 99.7° |
| O4 | C13 | H131 | 108.3° | 108.3° |
| O4 | C13 | H132 | 107.6° | 107.6° |
| O4 | C14 | C15 | 126.0° | 126.0° |
| C14 | C15 | C16 | 116.8° | 116.8° |
| C14 | C15 | H15 | 121.6° | 121.6° |
| C15 | C16 | C17 | 121.6° | 121.6° |
| C16 | C15 | H15 | 121.6° | 121.6° |
| C15 | C16 | H16 | 119.2° | 119.2° |
| C16 | C17 | CL1 | 120.3° | 120.3° |
| C17 | C16 | H16 | 119.2° | 119.2° |
| C1 | S1 | O1 | 104.8° | 104.8° |
| C1 | S1 | O2 | 107.1° | 107.1° |
| C1 | S1 | C2 | 101.7° | 101.7° |
| S1 | C1 | H1C1 | 109.5° | 109.5° |
| S1 | C1 | H1C2 | 109.5° | 109.5° |
| S1 | C1 | H1C3 | 109.5° | 109.5° |
| O1 | S1 | O2 | 121.0° | 121.0° |
| O1 | S1 | C2 | 108.3° | 108.3° |
| O2 | S1 | C2 | 111.9° | 111.9° |
| S1 | C2 | C3 | 117.8° | 117.8° |
| S1 | C2 | C18 | 121.8° | 121.8° |
| C3 | C2 | C18 | 120.4° | 120.4° |
| C2 | C3 | C4 | 119.1° | 119.1° |
| C2 | C3 | HA | 120.4° | 120.4° |
| C2 | C18 | C6 | 120.5° | 120.5° |
| C2 | C18 | H18 | 119.7° | 119.7° |
| C3 | C4 | C5 | 120.6° | 120.6° |
| C4 | C3 | HA | 120.5° | 120.5° |
| C3 | C4 | H4 | 119.7° | 119.7° |
| C4 | C5 | C6 | 120.9° | 120.9° |
| C5 | C4 | H4 | 119.7° | 119.7° |
| C4 | C5 | H5 | 119.5° | 119.5° |
| C5 | C6 | C18 | 118.4° | 118.4° |
| C6 | C5 | H5 | 119.5° | 119.5° |
| C6 | C18 | H18 | 119.8° | 119.8° |
| H131 | C13 | H132 | 112.2° | 112.2° |
| H1C1 | C1 | H1C2 | 109.4° | 109.4° |
| 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 | N1 | C6 | H1 | 180.0° | 180.0° |
| N1 | C7 | N2 | N4 | 179.3° | 179.3° |
| N1 | C7 | N2 | C8 | 179.1° | 179.1° |
| N1 | C7 | N4 | C10 | 178.9° | 178.9° |
| C7 | N1 | C6 | C5 | 171.9° | 171.9° |
| C7 | N1 | C6 | C18 | 8.2° | 8.2° |
| C6 | N1 | C7 | N2 | 177.4° | 177.4° |
| C6 | N1 | C7 | N4 | 1.9° | 1.9° |
| N1 | C6 | C18 | C2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 180.0° | 180.0° |
| N1 | C6 | C5 | C18 | 180.0° | 180.0° |
| N1 | C6 | C18 | H18 | 0.0° | 0.0° |
| N1 | C6 | C5 | H5 | 0.0° | 0.0° |
| C7 | N2 | C8 | C9 | 0.1° | 0.1° |
| N2 | C7 | N4 | C10 | 0.3° | 0.3° |
| N2 | C7 | N1 | H1 | 2.7° | 2.6° |
| C7 | N2 | C8 | H8 | 179.9° | 179.9° |
| N4 | C7 | N2 | C8 | 0.2° | 0.2° |
| C7 | N4 | C10 | C9 | 0.4° | 0.4° |
| C7 | N4 | C10 | N3 | 179.9° | 179.9° |
| N4 | C7 | N1 | H1 | 178.1° | 178.1° |
| N2 | C8 | C9 | H8 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 0.2° | 0.2° |
| N2 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.9° | 179.9° |
| C8 | C9 | C10 | N4 | 0.3° | 0.3° |
| C9 | C10 | N3 | N4 | 179.6° | 179.6° |
| C9 | C10 | N3 | C11 | 3.7° | 3.7° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C10 | N3 | H3 | 176.3° | 176.3° |
| C10 | N3 | C11 | H3 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 67.2° | 67.2° |
| C10 | N3 | C11 | C17 | 113.8° | 113.8° |
| N3 | C10 | C9 | H9 | 0.2° | 0.2° |
| N4 | C10 | N3 | C11 | 175.9° | 175.9° |
| N4 | C10 | C9 | H9 | 179.7° | 179.7° |
| N4 | C10 | N3 | H3 | 4.2° | 4.1° |
| N3 | C11 | C12 | C17 | 179.0° | 179.0° |
| N3 | C11 | C12 | O3 | 1.4° | 1.4° |
| N3 | C11 | C12 | C14 | 178.6° | 178.6° |
| N3 | C11 | C17 | C16 | 179.6° | 179.6° |
| N3 | C11 | C17 | CL1 | 1.0° | 1.0° |
| C11 | C12 | O3 | C14 | 180.0° | 180.0° |
| C11 | C12 | O3 | C13 | 170.4° | 170.4° |
| C11 | C12 | C14 | O4 | 179.9° | 179.9° |
| C11 | C12 | C14 | C15 | 1.0° | 1.0° |
| C12 | C11 | C17 | C16 | 0.5° | 0.5° |
| C12 | C11 | C17 | CL1 | 180.0° | 180.0° |
| C12 | C11 | N3 | H3 | 112.8° | 112.8° |
| C17 | C11 | C12 | O3 | 179.6° | 179.6° |
| C17 | C11 | C12 | C14 | 0.5° | 0.5° |
| C11 | C17 | C16 | C15 | 1.0° | 1.0° |
| C11 | C17 | C16 | CL1 | 179.4° | 179.4° |
| C17 | C11 | N3 | H3 | 66.2° | 66.2° |
| C11 | C17 | C16 | H16 | 178.9° | 178.9° |
| C12 | O3 | C13 | O4 | 16.1° | 16.1° |
| O3 | C12 | C14 | O4 | 0.1° | 0.1° |
| O3 | C12 | C14 | C15 | 179.0° | 179.0° |
| C12 | O3 | C13 | H131 | 103.9° | 103.9° |
| C12 | O3 | C13 | H132 | 134.6° | 134.6° |
| C14 | C12 | O3 | C13 | 9.6° | 9.6° |
| C12 | C14 | O4 | C13 | 9.4° | 9.4° |
| C12 | C14 | O4 | C15 | 178.8° | 178.8° |
| C12 | C14 | C15 | C16 | 0.5° | 0.5° |
| C12 | C14 | C15 | H15 | 179.5° | 179.5° |
| O3 | C13 | O4 | H131 | 120.0° | 120.0° |
| O3 | C13 | O4 | H132 | 118.5° | 118.5° |
| O3 | C13 | O4 | C14 | 16.0° | 16.0° |
| O3 | C13 | H131 | H132 | 118.6° | 118.6° |
| C13 | O4 | C14 | C15 | 169.5° | 169.5° |
| O4 | C13 | H131 | H132 | 118.6° | 118.6° |
| O4 | C14 | C15 | C16 | 179.2° | 179.2° |
| C14 | O4 | C13 | H131 | 104.0° | 104.0° |
| C14 | O4 | C13 | H132 | 134.5° | 134.5° |
| O4 | C14 | C15 | H15 | 0.8° | 0.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.5° |
| C14 | C15 | C16 | H16 | 179.5° | 179.5° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL1 | 179.5° | 179.5° |
| C17 | C16 | C15 | H15 | 179.5° | 179.5° |
| CL1 | C17 | C16 | H16 | 0.5° | 0.5° |
| C1 | S1 | O1 | O2 | 120.9° | 120.9° |
| C1 | S1 | O1 | C2 | 108.0° | 108.0° |
| C1 | S1 | O2 | C2 | 110.6° | 110.6° |
| C1 | S1 | C2 | C3 | 110.8° | 110.8° |
| C1 | S1 | C2 | C18 | 69.1° | 69.1° |
| S1 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| S1 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| S1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| O1 | S1 | O2 | C2 | 129.6° | 129.6° |
| O1 | S1 | C2 | C3 | 0.8° | 0.8° |
| O1 | S1 | C2 | C18 | 179.2° | 179.2° |
| O1 | S1 | C1 | H1C1 | 12.6° | 12.6° |
| O1 | S1 | C1 | H1C2 | 132.6° | 132.6° |
| O1 | S1 | C1 | H1C3 | 107.4° | 107.4° |
| O2 | S1 | C2 | C3 | 135.2° | 135.2° |
| O2 | S1 | C2 | C18 | 44.9° | 44.9° |
| O2 | S1 | C1 | H1C1 | 142.3° | 142.3° |
| O2 | S1 | C1 | H1C2 | 97.7° | 97.7° |
| O2 | S1 | C1 | H1C3 | 22.3° | 22.3° |
| S1 | C2 | C3 | C18 | 179.9° | 179.9° |
| S1 | C2 | C3 | C4 | 179.8° | 179.8° |
| S1 | C2 | C18 | C6 | 179.9° | 179.9° |
| C2 | S1 | C1 | H1C1 | 100.2° | 100.2° |
| C2 | S1 | C1 | H1C2 | 19.8° | 19.8° |
| C2 | S1 | C1 | H1C3 | 139.8° | 139.8° |
| S1 | C2 | C3 | HA | 0.2° | 0.2° |
| S1 | C2 | C18 | H18 | 0.1° | 0.1° |
| C2 | C3 | C4 | HA | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C3 | C2 | C18 | C6 | 0.0° | 0.0° |
| C3 | C2 | C18 | H18 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.8° |
| C18 | C2 | C3 | C4 | 0.2° | 0.2° |
| C2 | C18 | C6 | C5 | 0.1° | 0.1° |
| C2 | C18 | C6 | H18 | 180.0° | 180.0° |
| C18 | C2 | C3 | HA | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C18 | 0.1° | 0.1° |
| C5 | C4 | C3 | HA | 179.8° | 179.8° |
| C5 | C6 | N1 | H1 | 8.1° | 8.1° |
| C5 | C6 | C18 | H18 | 179.9° | 179.9° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C18 | C6 | N1 | H1 | 171.9° | 171.8° |
| C18 | C6 | C5 | H5 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.5° | 0.5° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| HA | C3 | C4 | H4 | 0.2° | 0.2° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
