XLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.37Å | |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | CL1 | sing | 1.74Å | 1.76Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| N7 | C9 | sing | 1.35Å | 1.38Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C9 | O10 | doub | 1.22Å | 1.26Å | |
| C9 | C11 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | N19 | sing | 1.39Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | O17 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | CL2 | sing | 1.74Å | 1.68Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| O17 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| N19 | C20 | sing | 1.35Å | 1.37Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| C20 | O21 | doub | 1.22Å | 1.26Å | |
| C20 | C22 | sing | 1.46Å | 1.44Å | |
| C22 | S23 | sing | 1.78Å | 1.75Å | Aromatic |
| C22 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| S23 | C24 | sing | 1.73Å | 1.71Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.37Å | 1.41Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.50Å | |
| C26 | CL3 | sing | 1.74Å | 1.71Å | |
| C28 | N29 | sing | 1.47Å | 1.51Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| N29 | C31 | sing | 1.46Å | 1.49Å | |
| N29 | C32 | sing | 1.37Å | 1.42Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C32 | N33 | doub | 1.30Å | 1.35Å | |
| C32 | O36 | sing | 1.35Å | 1.35Å | |
| N33 | C34 | sing | 1.48Å | 1.41Å | |
| C34 | C35 | sing | 1.55Å | 1.55Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.11Å | |
| C35 | O36 | sing | 1.44Å | 1.43Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 118.8° | 120.6° |
| N2 | C1 | N7 | 121.9° | 119.7° |
| C1 | N2 | C3 | 123.6° | 121.7° |
| C6 | C1 | N7 | 119.2° | 119.7° |
| C1 | C6 | C5 | 119.0° | 119.1° |
| C1 | C6 | HC6 | 120.8° | 120.4° |
| C1 | N7 | C9 | 128.7° | 120.0° |
| C1 | N7 | HN7 | 115.2° | 120.0° |
| N2 | C3 | C4 | 120.3° | 120.8° |
| N2 | C3 | HC3 | 116.9° | 119.6° |
| C4 | C3 | HC3 | 122.8° | 119.6° |
| C3 | C4 | CL1 | 120.8° | 120.4° |
| C3 | C4 | C5 | 118.1° | 119.3° |
| CL1 | C4 | C5 | 121.1° | 120.3° |
| C4 | C5 | C6 | 120.2° | 118.5° |
| C4 | C5 | HC5 | 120.3° | 120.8° |
| C6 | C5 | HC5 | 119.5° | 120.7° |
| C5 | C6 | HC6 | 120.2° | 120.5° |
| C9 | N7 | HN7 | 116.1° | 120.0° |
| N7 | C9 | O10 | 120.9° | 120.0° |
| N7 | C9 | C11 | 119.2° | 120.0° |
| O10 | C9 | C11 | 119.9° | 120.0° |
| C9 | C11 | C12 | 125.2° | 120.2° |
| C9 | C11 | C16 | 116.7° | 120.2° |
| C12 | C11 | C16 | 118.2° | 119.7° |
| C11 | C12 | C13 | 119.7° | 119.7° |
| C11 | C12 | N19 | 119.4° | 120.2° |
| C11 | C16 | C15 | 122.2° | 120.0° |
| C11 | C16 | H161 | 119.6° | 120.0° |
| C13 | C12 | N19 | 120.9° | 120.1° |
| C12 | C13 | C14 | 119.5° | 119.9° |
| C12 | C13 | O17 | 118.4° | 120.0° |
| C12 | N19 | C20 | 127.0° | 120.0° |
| C12 | N19 | H191 | 116.8° | 120.0° |
| C14 | C13 | O17 | 122.1° | 120.1° |
| C13 | C14 | C15 | 120.4° | 120.4° |
| C13 | C14 | H141 | 120.1° | 119.8° |
| C13 | O17 | C18 | 129.5° | 106.8° |
| C15 | C14 | H141 | 119.5° | 119.8° |
| C14 | C15 | CL2 | 121.6° | 119.8° |
| C14 | C15 | C16 | 120.0° | 120.3° |
| CL2 | C15 | C16 | 118.4° | 119.9° |
| C15 | C16 | H161 | 118.2° | 120.0° |
| O17 | C18 | H181 | 105.2° | 109.5° |
| O17 | C18 | H182 | 129.5° | 109.5° |
| O17 | C18 | H183 | 105.2° | 109.5° |
| H181 | C18 | H182 | 105.3° | 109.5° |
| H181 | C18 | H183 | 103.9° | 109.4° |
| H182 | C18 | H183 | 105.2° | 109.4° |
| C20 | N19 | H191 | 116.2° | 120.0° |
| N19 | C20 | O21 | 117.4° | 120.0° |
| N19 | C20 | C22 | 124.1° | 120.0° |
| O21 | C20 | C22 | 118.4° | 120.0° |
| C20 | C22 | S23 | 118.8° | 129.1° |
| C20 | C22 | C26 | 130.1° | 129.1° |
| S23 | C22 | C26 | 111.1° | 101.9° |
| C22 | S23 | C24 | 90.1° | 98.7° |
| C22 | C26 | C25 | 113.2° | 117.0° |
| C22 | C26 | CL3 | 125.9° | 121.5° |
| S23 | C24 | C25 | 115.5° | 103.2° |
| S23 | C24 | H241 | 131.8° | 128.4° |
| C25 | C24 | H241 | 112.7° | 128.4° |
| C24 | C25 | C26 | 110.1° | 119.2° |
| C24 | C25 | C28 | 125.6° | 120.4° |
| C26 | C25 | C28 | 124.3° | 120.4° |
| C25 | C26 | CL3 | 120.9° | 121.5° |
| C25 | C28 | N29 | 122.3° | 109.5° |
| C25 | C28 | H281 | 107.7° | 109.5° |
| C25 | C28 | H282 | 107.6° | 109.5° |
| N29 | C28 | H281 | 107.6° | 109.4° |
| N29 | C28 | H282 | 107.7° | 109.4° |
| C28 | N29 | C31 | 117.8° | 120.0° |
| C28 | N29 | C32 | 113.1° | 120.0° |
| H281 | C28 | H282 | 102.1° | 109.5° |
| C31 | N29 | C32 | 113.7° | 120.0° |
| N29 | C31 | H311 | 109.2° | 109.4° |
| N29 | C31 | H312 | 117.7° | 109.5° |
| N29 | C31 | H313 | 109.2° | 109.5° |
| N29 | C32 | N33 | 123.8° | 123.1° |
| N29 | C32 | O36 | 125.8° | 123.1° |
| H311 | C31 | H312 | 109.2° | 109.5° |
| H311 | C31 | H313 | 100.9° | 109.5° |
| H312 | C31 | H313 | 109.2° | 109.4° |
| N33 | C32 | O36 | 110.4° | 113.8° |
| C32 | N33 | C34 | 111.5° | 108.4° |
| C32 | O36 | C35 | 110.6° | 107.7° |
| N33 | C34 | C35 | 103.6° | 101.9° |
| N33 | C34 | H341 | 114.4° | 110.9° |
| N33 | C34 | H342 | 114.4° | 110.9° |
| C35 | C34 | H341 | 114.5° | 110.9° |
| C35 | C34 | H342 | 114.4° | 110.9° |
| C34 | C35 | O36 | 103.9° | 101.3° |
| C34 | C35 | H351 | 114.3° | 111.0° |
| C34 | C35 | H352 | 114.3° | 111.0° |
| H341 | C34 | H342 | 96.0° | 110.9° |
| O36 | C35 | H351 | 114.3° | 111.3° |
| O36 | C35 | H352 | 114.3° | 111.0° |
| H351 | C35 | H352 | 96.2° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N7 | 177.8° | 179.7° |
| C1 | N2 | C3 | C4 | 0.3° | 0.5° |
| C1 | N2 | C3 | HC3 | 179.8° | 179.7° |
| N2 | C1 | C6 | C5 | 1.4° | 0.3° |
| N2 | C1 | C6 | HC6 | 178.6° | 179.7° |
| N2 | C1 | N7 | C9 | 27.4° | 4.8° |
| N2 | C1 | N7 | HN7 | 152.6° | 175.1° |
| C6 | C1 | N2 | C3 | 1.7° | 0.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.9° | 180.0° |
| C6 | C1 | N7 | C9 | 154.9° | 174.9° |
| C6 | C1 | N7 | HN7 | 25.2° | 5.2° |
| N7 | C1 | N2 | C3 | 179.4° | 179.7° |
| N7 | C1 | C6 | C5 | 179.2° | 180.0° |
| N7 | C1 | C6 | HC6 | 0.7° | 0.0° |
| C1 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C1 | N7 | C9 | O10 | 0.6° | 5.3° |
| C1 | N7 | C9 | C11 | 177.9° | 174.8° |
| N2 | C3 | C4 | HC3 | 180.0° | 179.8° |
| N2 | C3 | C4 | CL1 | 175.3° | 179.7° |
| N2 | C3 | C4 | C5 | 1.3° | 0.2° |
| C3 | C4 | CL1 | C5 | 176.5° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C3 | C4 | C5 | HC5 | 178.5° | 180.0° |
| HC3 | C3 | C4 | CL1 | 4.7° | 0.1° |
| HC3 | C3 | C4 | C5 | 178.7° | 180.0° |
| CL1 | C4 | C5 | C6 | 175.1° | 180.0° |
| CL1 | C4 | C5 | HC5 | 4.9° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC6 | 179.9° | 180.0° |
| HC5 | C5 | C6 | HC6 | 0.1° | 0.0° |
| N7 | C9 | O10 | C11 | 178.5° | 179.9° |
| N7 | C9 | C11 | C12 | 141.1° | 179.7° |
| N7 | C9 | C11 | C16 | 38.6° | 0.0° |
| HN7 | N7 | C9 | O10 | 179.4° | 174.7° |
| HN7 | N7 | C9 | C11 | 2.1° | 5.3° |
| O10 | C9 | C11 | C12 | 40.4° | 0.3° |
| O10 | C9 | C11 | C16 | 139.9° | 180.0° |
| C9 | C11 | C12 | C16 | 179.7° | 179.7° |
| C9 | C11 | C12 | C13 | 180.0° | 179.7° |
| C9 | C11 | C12 | N19 | 0.8° | 0.3° |
| C9 | C11 | C16 | C15 | 179.6° | 180.0° |
| C9 | C11 | C16 | H161 | 0.4° | 0.0° |
| C11 | C12 | C13 | N19 | 179.2° | 179.5° |
| C11 | C12 | C13 | C14 | 0.3° | 0.5° |
| C11 | C12 | C13 | O17 | 179.8° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | H161 | 179.8° | 179.7° |
| C11 | C12 | N19 | C20 | 116.8° | 120.1° |
| C11 | C12 | N19 | H191 | 63.2° | 60.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.5° |
| C16 | C11 | C12 | N19 | 178.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.6° | 0.1° |
| C11 | C16 | C15 | CL2 | 179.8° | 179.9° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C12 | C13 | C14 | O17 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H141 | 179.9° | 179.7° |
| C12 | C13 | O17 | C18 | 179.4° | 179.7° |
| C13 | C12 | N19 | C20 | 62.4° | 60.5° |
| C13 | C12 | N19 | H191 | 117.6° | 119.5° |
| N19 | C12 | C13 | C14 | 178.9° | 180.0° |
| N19 | C12 | C13 | O17 | 1.0° | 0.3° |
| C12 | N19 | C20 | H191 | 180.0° | 180.0° |
| C12 | N19 | C20 | O21 | 0.9° | 0.1° |
| C12 | N19 | C20 | C22 | 177.4° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL2 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | O17 | C18 | 0.7° | 0.0° |
| O17 | C13 | C14 | C15 | 179.8° | 180.0° |
| O17 | C13 | C14 | H141 | 0.2° | 0.0° |
| C13 | O17 | C18 | H181 | 54.7° | 180.0° |
| C13 | O17 | C18 | H182 | 180.0° | 60.0° |
| C13 | O17 | C18 | H183 | 54.7° | 60.0° |
| C14 | C15 | CL2 | C16 | 179.6° | 180.0° |
| C14 | C15 | C16 | H161 | 179.4° | 180.0° |
| H141 | C14 | C15 | CL2 | 0.1° | 0.0° |
| H141 | C14 | C15 | C16 | 179.5° | 180.0° |
| CL2 | C15 | C16 | H161 | 0.2° | 0.0° |
| O17 | C18 | H181 | H182 | 139.2° | 120.1° |
| O17 | C18 | H181 | H183 | 110.4° | 120.0° |
| O17 | C18 | H182 | H183 | 125.3° | 120.0° |
| H181 | C18 | H182 | H183 | 109.4° | 119.9° |
| N19 | C20 | O21 | C22 | 176.7° | 179.9° |
| N19 | C20 | C22 | S23 | 173.1° | 0.0° |
| N19 | C20 | C22 | C26 | 6.0° | 179.6° |
| H191 | N19 | C20 | O21 | 179.1° | 180.0° |
| H191 | N19 | C20 | C22 | 2.6° | 0.0° |
| O21 | C20 | C22 | S23 | 3.4° | 179.9° |
| O21 | C20 | C22 | C26 | 177.6° | 0.3° |
| C20 | C22 | S23 | C26 | 179.2° | 179.7° |
| C20 | C22 | S23 | C24 | 178.6° | 179.9° |
| C20 | C22 | C26 | C25 | 178.1° | 179.8° |
| C20 | C22 | C26 | CL3 | 1.0° | 0.4° |
| C22 | S23 | C24 | C25 | 0.2° | 0.0° |
| C22 | S23 | C24 | H241 | 179.8° | 180.0° |
| S23 | C22 | C26 | C25 | 1.0° | 0.5° |
| S23 | C22 | C26 | CL3 | 179.9° | 179.9° |
| C26 | C22 | S23 | C24 | 0.6° | 0.3° |
| C22 | C26 | C25 | C24 | 0.8° | 0.6° |
| C22 | C26 | C25 | CL3 | 179.1° | 179.4° |
| C22 | C26 | C25 | C28 | 179.0° | 179.7° |
| S23 | C24 | C25 | H241 | 180.0° | 180.0° |
| S23 | C24 | C25 | C26 | 0.3° | 0.4° |
| S23 | C24 | C25 | C28 | 179.5° | 180.0° |
| C24 | C25 | C26 | C28 | 179.8° | 179.6° |
| C24 | C25 | C26 | CL3 | 180.0° | 180.0° |
| C24 | C25 | C28 | N29 | 2.0° | 0.0° |
| C24 | C25 | C28 | H281 | 123.3° | 119.9° |
| C24 | C25 | C28 | H282 | 127.3° | 120.0° |
| H241 | C24 | C25 | C26 | 179.7° | 179.7° |
| H241 | C24 | C25 | C28 | 0.5° | 0.0° |
| C26 | C25 | C28 | N29 | 178.2° | 179.7° |
| C26 | C25 | C28 | H281 | 56.5° | 59.7° |
| C26 | C25 | C28 | H282 | 52.9° | 60.3° |
| C28 | C25 | C26 | CL3 | 0.2° | 0.3° |
| C25 | C28 | N29 | H281 | 125.3° | 120.0° |
| C25 | C28 | N29 | H282 | 125.3° | 120.1° |
| C25 | C28 | H281 | H282 | 113.2° | 120.1° |
| C25 | C28 | N29 | C31 | 54.6° | 90.0° |
| C25 | C28 | N29 | C32 | 81.3° | 90.1° |
| N29 | C28 | H281 | H282 | 113.2° | 119.9° |
| C28 | N29 | C31 | C32 | 135.6° | 179.9° |
| C28 | N29 | C31 | H311 | 54.7° | 0.0° |
| C28 | N29 | C31 | H312 | 180.0° | 120.0° |
| C28 | N29 | C31 | H313 | 54.8° | 120.0° |
| C28 | N29 | C32 | N33 | 18.3° | 179.9° |
| C28 | N29 | C32 | O36 | 162.3° | 0.2° |
| H281 | C28 | N29 | C31 | 70.7° | 30.0° |
| H281 | C28 | N29 | C32 | 153.4° | 149.9° |
| H282 | C28 | N29 | C31 | 179.9° | 149.9° |
| H282 | C28 | N29 | C32 | 44.0° | 30.0° |
| N29 | C31 | H311 | H312 | 130.1° | 120.0° |
| N29 | C31 | H311 | H313 | 115.0° | 120.0° |
| N29 | C31 | H312 | H313 | 125.3° | 120.0° |
| C31 | N29 | C32 | N33 | 156.1° | 0.1° |
| C31 | N29 | C32 | O36 | 24.6° | 179.7° |
| C32 | N29 | C31 | H311 | 80.9° | 179.9° |
| C32 | N29 | C31 | H312 | 44.4° | 59.9° |
| C32 | N29 | C31 | H313 | 169.6° | 60.1° |
| N29 | C32 | N33 | O36 | 179.5° | 179.9° |
| N29 | C32 | N33 | C34 | 179.1° | 179.6° |
| N29 | C32 | O36 | C35 | 179.2° | 162.5° |
| H311 | C31 | H312 | H313 | 109.5° | 120.0° |
| C32 | N33 | C34 | C35 | 0.3° | 15.1° |
| C32 | N33 | C34 | H341 | 125.0° | 133.2° |
| C32 | N33 | C34 | H342 | 125.5° | 103.1° |
| N33 | C32 | O36 | C35 | 0.2° | 17.6° |
| O36 | C32 | N33 | C34 | 0.3° | 0.6° |
| C32 | O36 | C35 | C34 | 0.0° | 25.2° |
| C32 | O36 | C35 | H351 | 125.2° | 92.9° |
| C32 | O36 | C35 | H352 | 125.3° | 143.1° |
| N33 | C34 | C35 | H341 | 125.3° | 118.1° |
| N33 | C34 | C35 | H342 | 125.2° | 118.1° |
| N33 | C34 | H341 | H342 | 120.3° | 123.7° |
| N33 | C34 | C35 | O36 | 0.1° | 23.7° |
| N33 | C34 | C35 | H351 | 125.4° | 94.6° |
| N33 | C34 | C35 | H352 | 125.1° | 141.6° |
| C35 | C34 | H341 | H342 | 120.3° | 123.8° |
| C34 | C35 | O36 | H351 | 125.2° | 118.1° |
| C34 | C35 | O36 | H352 | 125.3° | 117.9° |
| C34 | C35 | H351 | H352 | 120.2° | 123.9° |
| H341 | C34 | C35 | O36 | 125.1° | 141.8° |
| H341 | C34 | C35 | H351 | 0.1° | 23.6° |
| H341 | C34 | C35 | H352 | 109.6° | 100.3° |
| H342 | C34 | C35 | O36 | 125.4° | 94.5° |
| H342 | C34 | C35 | H351 | 109.4° | 147.3° |
| H342 | C34 | C35 | H352 | 0.1° | 23.4° |
| O36 | C35 | H351 | H352 | 120.2° | 124.0° |
