X3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C8 | sing | 1.71Å | 1.68Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.21Å | |
| C7 | C15 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | N2 | sing | 1.41Å | 1.39Å | |
| C15 | N5 | sing | 1.35Å | 1.37Å | |
| N2 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| N5 | C16 | sing | 1.46Å | 1.52Å | |
| N1 | C3 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.41Å | 1.33Å | |
| C2 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | N3 | sing | 1.35Å | 1.42Å | |
| C5 | N4 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | O3 | sing | 1.43Å | 1.60Å | |
| CL1 | C14 | sing | 1.74Å | 1.72Å | |
| N4 | C9 | sing | 1.40Å | 1.47Å | |
| C18 | O3 | sing | 1.43Å | 1.57Å | |
| C9 | C14 | doub | 1.39Å | 1.29Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.56Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | S1 | C7 | 98.6° | 91.6° |
| S1 | C8 | C4 | 109.2° | 110.9° |
| S1 | C8 | H6 | 125.4° | 124.6° |
| S1 | C7 | C15 | 128.6° | 125.4° |
| S1 | C7 | C6 | 104.1° | 109.2° |
| C8 | C4 | C6 | 110.9° | 114.9° |
| C8 | C4 | N2 | 126.6° | 122.6° |
| C4 | C8 | H6 | 125.4° | 124.5° |
| O2 | C15 | C7 | 116.4° | 120.0° |
| O2 | C15 | N5 | 120.0° | 120.0° |
| C15 | C7 | C6 | 127.2° | 125.4° |
| C7 | C15 | N5 | 123.5° | 120.0° |
| C7 | C6 | C4 | 117.2° | 113.3° |
| C7 | C6 | H5 | 121.4° | 123.4° |
| C6 | C4 | N2 | 122.5° | 122.6° |
| C4 | C6 | H5 | 121.4° | 123.3° |
| C4 | N2 | C1 | 125.8° | 126.1° |
| C4 | N2 | N1 | 125.3° | 126.0° |
| C15 | N5 | C16 | 120.5° | 120.0° |
| C15 | N5 | H11 | 119.7° | 120.0° |
| C1 | N2 | N1 | 108.7° | 107.9° |
| N2 | C1 | C2 | 109.8° | 107.5° |
| N2 | C1 | H1 | 125.1° | 126.2° |
| N2 | N1 | C3 | 106.4° | 108.3° |
| O1 | C5 | N3 | 119.9° | 120.0° |
| O1 | C5 | N4 | 120.1° | 120.0° |
| C1 | C2 | N3 | 127.2° | 126.1° |
| C1 | C2 | C3 | 101.8° | 107.9° |
| C2 | C1 | H1 | 125.1° | 126.3° |
| N5 | C16 | C17 | 111.6° | 114.6° |
| N5 | C16 | C18 | 114.6° | 114.6° |
| N5 | C16 | H12 | 112.2° | 113.5° |
| C16 | N5 | H11 | 119.8° | 120.0° |
| N1 | C3 | C2 | 112.1° | 108.4° |
| N1 | C3 | H2 | 123.9° | 125.8° |
| N3 | C2 | C3 | 129.4° | 126.1° |
| C2 | N3 | C5 | 126.3° | 120.0° |
| C2 | N3 | H3 | 116.8° | 120.0° |
| C2 | C3 | H2 | 123.9° | 125.8° |
| N3 | C5 | N4 | 119.7° | 120.0° |
| C5 | N3 | H3 | 116.9° | 120.0° |
| C5 | N4 | C9 | 126.2° | 120.0° |
| C5 | N4 | H4 | 116.9° | 120.0° |
| C17 | C16 | C18 | 92.9° | 81.3° |
| C16 | C17 | O3 | 88.5° | 88.4° |
| C17 | C16 | H12 | 111.9° | 114.6° |
| C16 | C17 | H14 | 114.4° | 113.4° |
| C16 | C17 | H13 | 114.4° | 113.4° |
| C16 | C18 | O3 | 90.2° | 88.5° |
| C16 | C18 | H16 | 114.0° | 113.4° |
| C16 | C18 | H15 | 114.1° | 113.5° |
| C18 | C16 | H12 | 112.2° | 114.6° |
| C17 | O3 | C18 | 88.2° | 88.3° |
| O3 | C17 | H14 | 114.4° | 113.4° |
| O3 | C17 | H13 | 114.4° | 113.4° |
| CL1 | C14 | C9 | 111.2° | 120.1° |
| CL1 | C14 | C13 | 118.6° | 120.0° |
| N4 | C9 | C14 | 131.5° | 120.0° |
| N4 | C9 | C10 | 116.4° | 120.1° |
| C9 | N4 | H4 | 116.9° | 120.0° |
| O3 | C18 | H16 | 114.1° | 113.4° |
| O3 | C18 | H15 | 114.1° | 113.5° |
| C14 | C9 | C10 | 110.6° | 119.9° |
| C9 | C14 | C13 | 130.1° | 119.9° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C14 | C13 | H10 | 120.2° | 120.0° |
| C13 | C12 | C11 | 116.7° | 120.1° |
| C13 | C12 | H9 | 121.7° | 119.9° |
| C12 | C13 | H10 | 120.1° | 119.9° |
| C10 | C11 | C12 | 121.6° | 120.1° |
| C11 | C10 | H7 | 119.7° | 120.0° |
| C10 | C11 | H8 | 119.2° | 120.0° |
| C11 | C12 | H9 | 121.7° | 120.0° |
| C12 | C11 | H8 | 119.2° | 119.9° |
| H16 | C18 | H15 | 109.5° | 112.6° |
| H14 | C17 | H13 | 109.5° | 112.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | C4 | H6 | 180.0° | 179.8° |
| C8 | S1 | C7 | C15 | 177.7° | 179.7° |
| C8 | S1 | C7 | C6 | 0.0° | 0.2° |
| S1 | C8 | C4 | C6 | 0.7° | 0.2° |
| S1 | C8 | C4 | N2 | 178.3° | 179.7° |
| C7 | S1 | C8 | C4 | 0.4° | 0.0° |
| S1 | C7 | C15 | O2 | 17.1° | 180.0° |
| S1 | C7 | C15 | C6 | 177.3° | 179.9° |
| S1 | C7 | C6 | C4 | 0.5° | 0.4° |
| S1 | C7 | C15 | N5 | 166.7° | 0.1° |
| C7 | S1 | C8 | H6 | 179.6° | 179.7° |
| S1 | C7 | C6 | H5 | 179.6° | 180.0° |
| C8 | C4 | C6 | C7 | 0.8° | 0.4° |
| C8 | C4 | C6 | N2 | 179.0° | 179.9° |
| C8 | C4 | N2 | C1 | 37.2° | 4.9° |
| C8 | C4 | N2 | N1 | 149.3° | 174.8° |
| C8 | C4 | C6 | H5 | 179.3° | 180.0° |
| O2 | C15 | C7 | N5 | 176.2° | 180.0° |
| O2 | C15 | C7 | C6 | 160.2° | 0.1° |
| O2 | C15 | N5 | C16 | 5.2° | 0.0° |
| O2 | C15 | N5 | H11 | 174.7° | 179.9° |
| C15 | C7 | C6 | C4 | 177.3° | 179.5° |
| C7 | C15 | N5 | C16 | 178.7° | 180.0° |
| C15 | C7 | C6 | H5 | 2.6° | 0.1° |
| C7 | C15 | N5 | H11 | 1.3° | 0.0° |
| C7 | C6 | C4 | H5 | 180.0° | 179.6° |
| C7 | C6 | C4 | N2 | 178.3° | 179.5° |
| C6 | C7 | C15 | N5 | 16.0° | 180.0° |
| C6 | C4 | N2 | C1 | 141.7° | 175.0° |
| C6 | C4 | N2 | N1 | 31.8° | 5.3° |
| C6 | C4 | C8 | H6 | 179.3° | 180.0° |
| C4 | N2 | C1 | N1 | 174.3° | 179.7° |
| C4 | N2 | C1 | C2 | 176.8° | 180.0° |
| C4 | N2 | N1 | C3 | 177.1° | 179.8° |
| N2 | C4 | C8 | H6 | 1.7° | 0.0° |
| N2 | C4 | C6 | H5 | 1.7° | 0.1° |
| C4 | N2 | C1 | H1 | 3.2° | 0.2° |
| C15 | N5 | C16 | H11 | 180.0° | 179.9° |
| C15 | N5 | C16 | C17 | 149.9° | 155.0° |
| C15 | N5 | C16 | C18 | 106.2° | 113.5° |
| C15 | N5 | C16 | H12 | 23.4° | 20.7° |
| N2 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N2 | N1 | C3 | 2.8° | 0.0° |
| N2 | C1 | C2 | N3 | 177.6° | 179.9° |
| N2 | C1 | C2 | C3 | 10.7° | 0.3° |
| N1 | N2 | C1 | C2 | 8.9° | 0.2° |
| N2 | N1 | C3 | C2 | 4.3° | 0.1° |
| N1 | N2 | C1 | H1 | 171.1° | 179.9° |
| N2 | N1 | C3 | H2 | 175.8° | 179.8° |
| O1 | C5 | N3 | C2 | 12.1° | 0.1° |
| O1 | C5 | N3 | N4 | 174.7° | 180.0° |
| O1 | C5 | N4 | C9 | 174.0° | 4.5° |
| O1 | C5 | N3 | H3 | 167.9° | 180.0° |
| O1 | C5 | N4 | H4 | 6.1° | 175.5° |
| C1 | C2 | C3 | N1 | 9.2° | 0.3° |
| C1 | C2 | N3 | C3 | 163.3° | 179.6° |
| C1 | C2 | N3 | C5 | 6.8° | 179.7° |
| C1 | C2 | N3 | H3 | 173.3° | 0.4° |
| C1 | C2 | C3 | H2 | 170.8° | 179.7° |
| N5 | C16 | C17 | C18 | 118.0° | 113.1° |
| N5 | C16 | C17 | H12 | 126.7° | 133.8° |
| N5 | C16 | C18 | H12 | 129.5° | 133.8° |
| N5 | C16 | C17 | O3 | 121.8° | 86.6° |
| N5 | C16 | C18 | O3 | 119.2° | 86.7° |
| N5 | C16 | C18 | H16 | 124.2° | 158.4° |
| N5 | C16 | C18 | H15 | 2.6° | 28.3° |
| N5 | C16 | C17 | H14 | 5.5° | 28.3° |
| N5 | C16 | C17 | H13 | 122.0° | 158.5° |
| N1 | C3 | C2 | N3 | 175.7° | 179.9° |
| N1 | C3 | C2 | H2 | 180.0° | 180.0° |
| C2 | N3 | C5 | H3 | 180.0° | 179.9° |
| C2 | N3 | C5 | N4 | 173.2° | 180.0° |
| N3 | C2 | C1 | H1 | 2.4° | 0.2° |
| N3 | C2 | C3 | H2 | 4.3° | 0.1° |
| C3 | C2 | N3 | C5 | 170.1° | 0.1° |
| C3 | C2 | N3 | H3 | 10.0° | 180.0° |
| C3 | C2 | C1 | H1 | 169.3° | 179.8° |
| N3 | C5 | N4 | C9 | 11.4° | 175.6° |
| N3 | C5 | N4 | H4 | 168.6° | 4.5° |
| C5 | N4 | C9 | H4 | 180.0° | 180.0° |
| C5 | N4 | C9 | C14 | 143.4° | 145.3° |
| C5 | N4 | C9 | C10 | 52.3° | 34.7° |
| N4 | C5 | N3 | H3 | 6.8° | 0.1° |
| C17 | C16 | C18 | H12 | 115.1° | 113.1° |
| C16 | C17 | O3 | H14 | 116.3° | 114.9° |
| C16 | C17 | O3 | H13 | 116.2° | 114.9° |
| C17 | C16 | C18 | O3 | 3.8° | 26.5° |
| C17 | C16 | C18 | H16 | 120.5° | 88.4° |
| C17 | C16 | C18 | H15 | 112.8° | 141.4° |
| C16 | C17 | H14 | H13 | 130.0° | 130.6° |
| C17 | C16 | N5 | H11 | 30.1° | 25.0° |
| C16 | C18 | O3 | H16 | 116.6° | 114.9° |
| C16 | C18 | O3 | H15 | 116.6° | 115.0° |
| C16 | C18 | H16 | H15 | 129.1° | 130.5° |
| C18 | C16 | C17 | H14 | 112.5° | 141.4° |
| C18 | C16 | C17 | H13 | 120.0° | 88.4° |
| C18 | C16 | N5 | H11 | 73.8° | 66.5° |
| C17 | O3 | C18 | H16 | 120.3° | 86.8° |
| C17 | O3 | C18 | H15 | 112.9° | 143.1° |
| O3 | C17 | C16 | H12 | 111.6° | 139.6° |
| O3 | C17 | H14 | H13 | 130.0° | 130.5° |
| CL1 | C14 | C9 | N4 | 9.2° | 0.3° |
| CL1 | C14 | C9 | C13 | 176.1° | 179.7° |
| CL1 | C14 | C9 | C10 | 174.2° | 179.7° |
| CL1 | C14 | C13 | C12 | 177.9° | 179.7° |
| CL1 | C14 | C13 | H10 | 2.1° | 0.3° |
| N4 | C9 | C14 | C10 | 164.9° | 180.0° |
| N4 | C9 | C14 | C13 | 174.7° | 180.0° |
| N4 | C9 | C10 | C11 | 175.5° | 180.0° |
| N4 | C9 | C10 | H7 | 4.5° | 0.0° |
| O3 | C18 | H16 | H15 | 129.2° | 130.5° |
| O3 | C18 | C16 | H12 | 111.3° | 139.6° |
| C18 | O3 | C17 | H14 | 112.6° | 143.1° |
| C18 | O3 | C17 | H13 | 119.9° | 86.8° |
| C9 | C14 | C13 | C12 | 6.3° | 0.0° |
| C14 | C9 | C10 | C11 | 8.0° | 0.0° |
| C14 | C9 | C10 | H7 | 172.0° | 179.9° |
| C9 | C14 | C13 | H10 | 173.8° | 180.0° |
| C14 | C9 | N4 | H4 | 36.6° | 34.7° |
| C10 | C9 | C14 | C13 | 9.7° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 3.4° | 0.0° |
| C9 | C10 | C11 | H8 | 176.6° | 180.0° |
| C10 | C9 | N4 | H4 | 127.7° | 145.3° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H9 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 179.3° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 179.3° | 180.0° |
| C12 | C11 | C10 | H7 | 176.6° | 180.0° |
| C11 | C12 | C13 | H10 | 179.8° | 180.0° |
| H16 | C18 | C16 | H12 | 5.3° | 24.7° |
| H15 | C18 | C16 | H12 | 132.1° | 105.4° |
| H9 | C12 | C11 | H8 | 0.7° | 0.1° |
| H9 | C12 | C13 | H10 | 0.2° | 0.0° |
| H12 | C16 | C17 | H14 | 132.1° | 105.5° |
| H12 | C16 | C17 | H13 | 4.6° | 24.7° |
| H12 | C16 | N5 | H11 | 156.6° | 159.2° |
| H7 | C10 | C11 | H8 | 3.4° | 0.0° |
