JPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | S1 | sing | 1.81Å | 1.83Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| S1 | C10 | sing | 1.81Å | 1.83Å | |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| O2 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C16 | N3 | sing | 1.47Å | 1.52Å | |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | doub | 1.22Å | 1.21Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C17 | sing | 1.47Å | 1.52Å | |
| N3 | C18 | sing | 1.47Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C11 | C12 | 110.7° | 109.4° |
| C11 | S1 | C10 | 101.9° | 103.0° |
| S1 | C11 | H111 | 109.0° | 109.5° |
| S1 | C11 | H112 | 108.8° | 109.5° |
| C11 | C12 | C13 | 125.2° | 125.8° |
| C11 | C12 | O2 | 120.1° | 125.8° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C12 | C11 | H112 | 108.8° | 109.4° |
| S1 | C10 | C9 | 114.3° | 109.5° |
| S1 | C10 | H101 | 107.9° | 109.5° |
| S1 | C10 | H102 | 106.8° | 109.5° |
| C13 | C12 | O2 | 114.7° | 108.4° |
| C12 | C13 | C14 | 104.8° | 106.9° |
| C12 | C13 | H13 | 127.6° | 126.6° |
| C12 | O2 | C15 | 101.1° | 109.5° |
| C13 | C14 | C15 | 104.7° | 106.9° |
| C14 | C13 | H13 | 127.6° | 126.6° |
| C13 | C14 | H14 | 127.6° | 126.6° |
| CL1 | C4 | C6 | 118.3° | 120.0° |
| CL1 | C4 | C2 | 121.9° | 119.9° |
| O2 | C15 | C14 | 114.7° | 108.4° |
| O2 | C15 | C16 | 120.8° | 125.8° |
| C14 | C15 | C16 | 124.6° | 125.8° |
| C15 | C14 | H14 | 127.7° | 126.5° |
| C15 | C16 | N3 | 111.8° | 109.5° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 108.2° | 109.5° |
| C4 | C6 | C7 | 120.5° | 119.9° |
| C6 | C4 | C2 | 119.8° | 120.1° |
| C4 | C6 | H6 | 119.7° | 120.1° |
| C6 | C7 | N1 | 116.4° | 120.1° |
| C6 | C7 | C5 | 119.4° | 119.8° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C4 | C2 | C1 | 121.5° | 120.0° |
| C4 | C2 | C3 | 119.4° | 120.1° |
| C10 | C9 | N2 | 112.9° | 109.5° |
| C10 | C9 | H91 | 108.3° | 109.5° |
| C10 | C9 | H92 | 107.6° | 109.5° |
| C9 | C10 | H101 | 107.9° | 109.4° |
| C9 | C10 | H102 | 106.8° | 109.5° |
| C9 | N2 | C8 | 124.7° | 120.0° |
| C9 | N2 | HN2 | 117.6° | 120.0° |
| N2 | C9 | H91 | 108.4° | 109.5° |
| N2 | C9 | H92 | 107.6° | 109.4° |
| N2 | C8 | N1 | 110.7° | 120.0° |
| N2 | C8 | O1 | 123.3° | 120.0° |
| C8 | N2 | HN2 | 117.7° | 120.0° |
| C7 | N1 | C8 | 132.1° | 120.0° |
| N1 | C7 | C5 | 124.2° | 120.1° |
| C7 | N1 | HN1 | 113.9° | 120.0° |
| N1 | C8 | O1 | 125.9° | 120.0° |
| C8 | N1 | HN1 | 114.0° | 120.0° |
| C16 | N3 | C17 | 111.5° | 111.0° |
| C16 | N3 | C18 | 110.9° | 111.0° |
| N3 | C16 | H161 | 108.7° | 109.4° |
| N3 | C16 | H162 | 108.2° | 109.4° |
| C7 | C5 | C3 | 120.0° | 120.0° |
| C7 | C5 | H5 | 120.0° | 119.9° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13A | 109.5° | 109.5° |
| C2 | C3 | C5 | 120.5° | 120.1° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C5 | C3 | H3 | 119.8° | 119.9° |
| C3 | C5 | H5 | 120.0° | 120.1° |
| C17 | N3 | C18 | 110.4° | 111.0° |
| N3 | C17 | H171 | 109.5° | 109.5° |
| N3 | C17 | H172 | 109.5° | 109.5° |
| N3 | C17 | H173 | 109.5° | 109.5° |
| N3 | C18 | H181 | 109.5° | 109.5° |
| N3 | C18 | H182 | 109.5° | 109.5° |
| N3 | C18 | H183 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13A | 109.4° | 109.4° |
| H12 | C1 | H13A | 109.5° | 109.5° |
| H91 | C9 | H92 | 112.2° | 109.5° |
| H101 | C10 | H102 | 113.4° | 109.5° |
| H111 | C11 | H112 | 110.4° | 109.5° |
| H161 | C16 | H162 | 111.3° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C11 | C12 | H111 | 120.0° | 120.0° |
| S1 | C11 | C12 | H112 | 119.5° | 120.0° |
| S1 | C11 | C12 | C13 | 64.1° | 90.0° |
| S1 | C11 | C12 | O2 | 114.4° | 90.0° |
| C11 | S1 | C10 | C9 | 150.4° | 180.0° |
| C11 | S1 | C10 | H101 | 30.4° | 60.0° |
| C11 | S1 | C10 | H102 | 91.8° | 60.0° |
| S1 | C11 | H111 | H112 | 119.5° | 120.1° |
| C12 | C11 | S1 | C10 | 48.6° | 180.0° |
| C11 | C12 | C13 | O2 | 178.6° | 179.9° |
| C11 | C12 | C13 | C14 | 177.9° | 180.0° |
| C11 | C12 | O2 | C15 | 178.0° | 180.0° |
| C12 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | C12 | C13 | H13 | 2.1° | 0.1° |
| S1 | C10 | C9 | H101 | 120.0° | 120.0° |
| S1 | C10 | C9 | H102 | 117.8° | 120.0° |
| S1 | C10 | C9 | N2 | 41.2° | 180.0° |
| S1 | C10 | C9 | H91 | 78.8° | 60.0° |
| S1 | C10 | C9 | H92 | 159.7° | 60.1° |
| S1 | C10 | H101 | H102 | 118.0° | 120.1° |
| C10 | S1 | C11 | H111 | 71.4° | 60.0° |
| C10 | S1 | C11 | H112 | 168.1° | 60.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | O2 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H111 | 175.9° | 30.0° |
| C13 | C12 | C11 | H112 | 55.4° | 150.0° |
| C12 | C13 | C14 | H14 | 179.7° | 179.9° |
| O2 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | O2 | C15 | C14 | 0.5° | 0.1° |
| C12 | O2 | C15 | C16 | 178.8° | 180.0° |
| O2 | C12 | C11 | H111 | 5.6° | 150.0° |
| O2 | C12 | C11 | H112 | 126.1° | 29.9° |
| O2 | C12 | C13 | H13 | 179.4° | 180.0° |
| C13 | C14 | C15 | O2 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.1° | 180.0° |
| CL1 | C4 | C6 | C2 | 178.3° | 180.0° |
| CL1 | C4 | C6 | C7 | 175.4° | 180.0° |
| CL1 | C4 | C2 | C1 | 3.8° | 0.0° |
| CL1 | C4 | C2 | C3 | 178.9° | 179.8° |
| CL1 | C4 | C6 | H6 | 4.6° | 0.0° |
| O2 | C15 | C14 | C16 | 179.2° | 179.9° |
| O2 | C15 | C16 | N3 | 78.9° | 89.9° |
| O2 | C15 | C14 | H14 | 179.9° | 180.0° |
| O2 | C15 | C16 | H161 | 41.1° | 150.1° |
| O2 | C15 | C16 | H162 | 162.1° | 30.0° |
| C14 | C15 | C16 | N3 | 100.3° | 90.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C14 | C15 | C16 | H161 | 139.7° | 30.0° |
| C14 | C15 | C16 | H162 | 18.7° | 150.1° |
| C15 | C16 | N3 | H161 | 120.0° | 120.0° |
| C15 | C16 | N3 | H162 | 119.0° | 120.0° |
| C15 | C16 | N3 | C17 | 71.8° | 66.0° |
| C15 | C16 | N3 | C18 | 164.8° | 170.0° |
| C16 | C15 | C14 | H14 | 0.9° | 0.1° |
| C15 | C16 | H161 | H162 | 119.0° | 120.1° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | N1 | 174.8° | 180.0° |
| C4 | C6 | C7 | C5 | 6.9° | 0.2° |
| C6 | C4 | C2 | C1 | 174.5° | 180.0° |
| C6 | C4 | C2 | C3 | 2.8° | 0.2° |
| C7 | C6 | C4 | C2 | 2.9° | 0.0° |
| C6 | C7 | N1 | C5 | 178.2° | 179.8° |
| C6 | C7 | N1 | C8 | 179.7° | 33.2° |
| C6 | C7 | C5 | C3 | 5.1° | 0.2° |
| C6 | C7 | N1 | HN1 | 0.3° | 146.7° |
| C6 | C7 | C5 | H5 | 174.9° | 179.8° |
| C4 | C2 | C1 | C3 | 177.3° | 179.8° |
| C4 | C2 | C3 | C5 | 4.6° | 0.2° |
| C4 | C2 | C1 | H11 | 17.8° | 90.3° |
| C4 | C2 | C1 | H12 | 137.8° | 29.7° |
| C4 | C2 | C1 | H13A | 102.1° | 149.8° |
| C4 | C2 | C3 | H3 | 175.4° | 179.7° |
| C2 | C4 | C6 | H6 | 177.1° | 179.9° |
| C10 | C9 | N2 | H91 | 120.0° | 120.0° |
| C10 | C9 | N2 | H92 | 118.5° | 119.9° |
| C10 | C9 | N2 | C8 | 150.4° | 180.0° |
| C10 | C9 | N2 | HN2 | 29.6° | 0.0° |
| C10 | C9 | H91 | H92 | 118.6° | 120.0° |
| C9 | C10 | H101 | H102 | 118.0° | 120.0° |
| C9 | N2 | C8 | HN2 | 180.0° | 179.9° |
| C9 | N2 | C8 | N1 | 179.8° | 180.0° |
| C9 | N2 | C8 | O1 | 3.2° | 0.1° |
| N2 | C9 | H91 | H92 | 118.6° | 119.9° |
| N2 | C9 | C10 | H101 | 161.1° | 60.0° |
| N2 | C9 | C10 | H102 | 76.7° | 59.9° |
| N2 | C8 | N1 | C7 | 179.9° | 174.7° |
| N2 | C8 | N1 | O1 | 176.9° | 179.9° |
| N2 | C8 | N1 | HN1 | 0.1° | 5.2° |
| C8 | N2 | C9 | H91 | 89.6° | 59.9° |
| C8 | N2 | C9 | H92 | 31.9° | 60.1° |
| C7 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C7 | N1 | C8 | O1 | 3.2° | 5.4° |
| N1 | C7 | C5 | C3 | 176.7° | 180.0° |
| N1 | C7 | C5 | H5 | 3.3° | 0.0° |
| N1 | C7 | C6 | H6 | 5.2° | 0.1° |
| C8 | N1 | C7 | C5 | 2.0° | 147.0° |
| N1 | C8 | N2 | HN2 | 0.2° | 0.1° |
| C16 | N3 | C17 | C18 | 123.7° | 124.0° |
| N3 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | N3 | C17 | H171 | 166.9° | 176.1° |
| C16 | N3 | C17 | H172 | 73.2° | 56.0° |
| C16 | N3 | C17 | H173 | 46.9° | 64.0° |
| C16 | N3 | C18 | H181 | 139.8° | 60.0° |
| C16 | N3 | C18 | H182 | 100.2° | 60.0° |
| C16 | N3 | C18 | H183 | 19.8° | 180.0° |
| C7 | C5 | C3 | C2 | 0.6° | 0.0° |
| C7 | C5 | C3 | H5 | 180.0° | 180.0° |
| C5 | C7 | N1 | HN1 | 177.9° | 33.1° |
| C7 | C5 | C3 | H3 | 179.4° | 179.9° |
| C5 | C7 | C6 | H6 | 173.1° | 179.7° |
| O1 | C8 | N1 | HN1 | 176.9° | 174.7° |
| O1 | C8 | N2 | HN2 | 176.8° | 180.0° |
| C1 | C2 | C3 | C5 | 172.7° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13A | 120.0° | 120.0° |
| C2 | C1 | H12 | H13A | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 7.2° | 0.0° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 164.9° | 89.9° |
| C3 | C2 | C1 | H12 | 44.9° | 150.1° |
| C3 | C2 | C1 | H13A | 75.2° | 30.0° |
| C2 | C3 | C5 | H5 | 179.4° | 180.0° |
| C17 | N3 | C16 | H161 | 48.3° | 174.0° |
| C17 | N3 | C16 | H162 | 169.2° | 54.0° |
| N3 | C17 | H171 | H172 | 120.0° | 120.0° |
| N3 | C17 | H171 | H173 | 120.0° | 119.9° |
| N3 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | N3 | C18 | H181 | 96.1° | 64.0° |
| C17 | N3 | C18 | H182 | 23.9° | 176.1° |
| C17 | N3 | C18 | H183 | 143.8° | 56.0° |
| C18 | N3 | C16 | H161 | 75.1° | 50.0° |
| C18 | N3 | C16 | H162 | 45.8° | 70.0° |
| C18 | N3 | C17 | H171 | 43.1° | 59.9° |
| C18 | N3 | C17 | H172 | 163.1° | 180.0° |
| C18 | N3 | C17 | H173 | 76.9° | 60.0° |
| N3 | C18 | H181 | H182 | 120.0° | 120.0° |
| N3 | C18 | H181 | H183 | 120.0° | 120.0° |
| N3 | C18 | H182 | H183 | 120.0° | 120.1° |
| H11 | C1 | H12 | H13A | 119.9° | 120.0° |
| HN2 | N2 | C9 | H91 | 90.4° | 120.0° |
| HN2 | N2 | C9 | H92 | 148.1° | 120.0° |
| H3 | C3 | C5 | H5 | 0.6° | 0.0° |
| H91 | C9 | C10 | H101 | 41.1° | 60.0° |
| H91 | C9 | C10 | H102 | 163.3° | 180.0° |
| H92 | C9 | C10 | H101 | 80.3° | 179.9° |
| H92 | C9 | C10 | H102 | 41.9° | 60.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
