XCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.41Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C23 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.43Å | |
| C18 | N24 | doub | 1.30Å | 1.37Å | Aromatic |
| C18 | S17 | sing | 1.71Å | 1.64Å | Aromatic |
| N24 | C15 | sing | 1.32Å | 1.44Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.61Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| O25 | C13 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N12 | sing | 1.35Å | 1.43Å | |
| S11 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| S11 | C05 | sing | 1.76Å | 1.66Å | Aromatic |
| N12 | C10 | sing | 1.39Å | 1.41Å | |
| C10 | N09 | doub | 1.29Å | 1.35Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | S02 | sing | 1.81Å | 1.80Å | |
| N09 | C06 | sing | 1.35Å | 1.42Å | Aromatic |
| C06 | C07 | doub | 1.41Å | 1.41Å | Aromatic |
| C03 | S02 | sing | 1.76Å | 1.78Å | |
| C03 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| O26 | S02 | doub | 1.42Å | 1.48Å | |
| S02 | O27 | doub | 1.42Å | 1.46Å | |
| C07 | C08 | sing | 1.37Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 107.7° | 107.5° |
| C21 | C22 | C23 | 108.3° | 107.5° |
| C22 | C21 | H11 | 126.1° | 126.2° |
| C21 | C22 | H12 | 125.9° | 126.3° |
| C21 | C20 | N19 | 106.4° | 108.2° |
| C21 | C20 | H10 | 126.8° | 125.9° |
| C20 | C21 | H11 | 126.2° | 126.3° |
| C22 | C23 | N19 | 106.1° | 108.2° |
| C23 | C22 | H12 | 125.8° | 126.2° |
| C22 | C23 | H13 | 126.9° | 126.0° |
| C20 | N19 | C23 | 111.5° | 108.6° |
| C20 | N19 | C18 | 122.2° | 125.7° |
| N19 | C20 | H10 | 126.8° | 125.9° |
| C23 | N19 | C18 | 126.3° | 125.7° |
| N19 | C23 | H13 | 126.9° | 125.9° |
| N19 | C18 | N24 | 121.1° | 125.0° |
| N19 | C18 | S17 | 127.3° | 124.9° |
| N24 | C18 | S17 | 111.5° | 110.1° |
| C18 | N24 | C15 | 109.9° | 117.0° |
| C18 | S17 | C16 | 97.7° | 90.3° |
| N24 | C15 | C16 | 112.2° | 114.5° |
| N24 | C15 | C14 | 118.9° | 122.7° |
| S17 | C16 | C15 | 108.7° | 108.1° |
| S17 | C16 | H9 | 125.6° | 125.9° |
| C16 | C15 | C14 | 128.9° | 122.7° |
| C15 | C16 | H9 | 125.7° | 126.0° |
| C15 | C14 | C13 | 110.7° | 109.5° |
| C15 | C14 | H7 | 109.1° | 109.5° |
| C15 | C14 | H8 | 109.2° | 109.5° |
| O25 | C13 | C14 | 123.0° | 120.0° |
| O25 | C13 | N12 | 122.3° | 120.0° |
| C14 | C13 | N12 | 114.7° | 120.0° |
| C13 | C14 | H7 | 109.2° | 109.5° |
| C13 | C14 | H8 | 109.2° | 109.4° |
| C13 | N12 | C10 | 119.5° | 120.0° |
| C13 | N12 | H14 | 120.3° | 120.0° |
| C10 | S11 | C05 | 93.8° | 90.4° |
| S11 | C10 | N12 | 127.8° | 124.8° |
| S11 | C10 | N09 | 114.3° | 110.4° |
| S11 | C05 | C04 | 133.6° | 131.2° |
| S11 | C05 | C06 | 108.1° | 108.4° |
| N12 | C10 | N09 | 117.7° | 124.8° |
| C10 | N12 | H14 | 120.3° | 120.0° |
| C10 | N09 | C06 | 107.5° | 117.9° |
| C04 | C05 | C06 | 118.2° | 120.4° |
| C05 | C04 | C03 | 117.8° | 120.1° |
| C05 | C04 | H4 | 121.1° | 120.0° |
| C05 | C06 | N09 | 116.2° | 112.8° |
| C05 | C06 | C07 | 123.4° | 118.4° |
| C04 | C03 | S02 | 115.9° | 120.0° |
| C04 | C03 | C08 | 124.7° | 120.0° |
| C03 | C04 | H4 | 121.1° | 119.9° |
| C01 | S02 | C03 | 106.4° | 104.4° |
| C01 | S02 | O26 | 111.1° | 110.5° |
| C01 | S02 | O27 | 112.3° | 110.5° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| N09 | C06 | C07 | 120.4° | 128.8° |
| C06 | C07 | C08 | 118.0° | 120.4° |
| C06 | C07 | H5 | 121.0° | 119.8° |
| S02 | C03 | C08 | 119.4° | 120.0° |
| C03 | S02 | O26 | 110.9° | 104.3° |
| C03 | S02 | O27 | 111.3° | 104.3° |
| C03 | C08 | C07 | 117.9° | 120.6° |
| C03 | C08 | H6 | 121.0° | 119.7° |
| O26 | S02 | O27 | 104.9° | 121.1° |
| C08 | C07 | H5 | 121.0° | 119.8° |
| C07 | C08 | H6 | 121.0° | 119.7° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H7 | C14 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | N19 | 0.2° | 0.0° |
| C21 | C22 | C23 | N19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H10 | 179.8° | 179.8° |
| C21 | C22 | C23 | H13 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | N19 | H10 | 180.0° | 179.8° |
| C21 | C20 | N19 | C23 | 0.2° | 0.0° |
| C21 | C20 | N19 | C18 | 179.2° | 179.7° |
| C20 | C21 | C22 | H12 | 179.9° | 180.0° |
| C22 | C23 | N19 | C20 | 0.2° | 0.0° |
| C22 | C23 | N19 | H13 | 180.0° | 180.0° |
| C22 | C23 | N19 | C18 | 179.1° | 179.7° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C20 | N19 | C23 | C18 | 178.9° | 179.7° |
| C20 | N19 | C18 | N24 | 42.6° | 180.0° |
| C20 | N19 | C18 | S17 | 134.9° | 0.3° |
| N19 | C20 | C21 | H11 | 179.9° | 180.0° |
| C20 | N19 | C23 | H13 | 179.7° | 180.0° |
| C23 | N19 | C18 | N24 | 138.7° | 0.3° |
| C23 | N19 | C18 | S17 | 43.8° | 180.0° |
| C23 | N19 | C20 | H10 | 179.8° | 179.8° |
| N19 | C23 | C22 | H12 | 179.9° | 180.0° |
| N19 | C18 | N24 | S17 | 177.9° | 179.7° |
| N19 | C18 | N24 | C15 | 178.4° | 180.0° |
| N19 | C18 | S17 | C16 | 178.2° | 179.9° |
| C18 | N19 | C20 | H10 | 0.8° | 0.0° |
| C18 | N19 | C23 | H13 | 0.9° | 0.3° |
| N24 | C18 | S17 | C16 | 0.5° | 0.3° |
| C18 | N24 | C15 | C16 | 0.3° | 0.0° |
| C18 | N24 | C15 | C14 | 179.6° | 179.8° |
| S17 | C18 | N24 | C15 | 0.5° | 0.3° |
| C18 | S17 | C16 | C15 | 0.3° | 0.3° |
| C18 | S17 | C16 | H9 | 179.7° | 179.7° |
| N24 | C15 | C16 | S17 | 0.1° | 0.2° |
| N24 | C15 | C16 | C14 | 179.9° | 179.8° |
| N24 | C15 | C14 | C13 | 69.1° | 55.2° |
| N24 | C15 | C14 | H7 | 170.7° | 175.3° |
| N24 | C15 | C14 | H8 | 51.2° | 64.7° |
| N24 | C15 | C16 | H9 | 179.9° | 179.8° |
| S17 | C16 | C15 | H9 | 180.0° | 180.0° |
| S17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 110.8° | 125.0° |
| C16 | C15 | C14 | H7 | 9.4° | 4.9° |
| C16 | C15 | C14 | H8 | 129.0° | 115.0° |
| C15 | C14 | C13 | O25 | 76.9° | 0.1° |
| C15 | C14 | C13 | H7 | 120.2° | 120.1° |
| C15 | C14 | C13 | H8 | 120.2° | 120.0° |
| C15 | C14 | C13 | N12 | 102.8° | 180.0° |
| C15 | C14 | H7 | H8 | 119.4° | 120.0° |
| C14 | C15 | C16 | H9 | 0.1° | 0.0° |
| O25 | C13 | C14 | N12 | 179.7° | 180.0° |
| O25 | C13 | N12 | C10 | 4.4° | 0.0° |
| O25 | C13 | C14 | H7 | 163.0° | 120.0° |
| O25 | C13 | C14 | H8 | 43.3° | 120.0° |
| O25 | C13 | N12 | H14 | 175.6° | 180.0° |
| C14 | C13 | N12 | C10 | 175.9° | 180.0° |
| C13 | C14 | H7 | H8 | 119.5° | 119.9° |
| C14 | C13 | N12 | H14 | 4.1° | 0.0° |
| C13 | N12 | C10 | S11 | 6.2° | 179.9° |
| C13 | N12 | C10 | H14 | 180.0° | 180.0° |
| C13 | N12 | C10 | N09 | 168.6° | 0.1° |
| N12 | C13 | C14 | H7 | 17.4° | 59.9° |
| N12 | C13 | C14 | H8 | 137.0° | 60.0° |
| S11 | C10 | N12 | N09 | 174.8° | 179.9° |
| C10 | S11 | C05 | C04 | 179.1° | 180.0° |
| C10 | S11 | C05 | C06 | 0.1° | 0.0° |
| S11 | C10 | N09 | C06 | 1.1° | 0.1° |
| S11 | C10 | N12 | H14 | 173.8° | 0.1° |
| C05 | S11 | C10 | N12 | 175.7° | 179.9° |
| C05 | S11 | C10 | N09 | 0.7° | 0.0° |
| S11 | C05 | C04 | C06 | 179.2° | 179.9° |
| S11 | C05 | C04 | C03 | 179.1° | 180.0° |
| S11 | C05 | C06 | N09 | 0.5° | 0.1° |
| S11 | C05 | C06 | C07 | 179.7° | 180.0° |
| S11 | C05 | C04 | H4 | 0.9° | 0.0° |
| N12 | C10 | N09 | C06 | 176.6° | 180.0° |
| C10 | N09 | C06 | C05 | 1.0° | 0.1° |
| C10 | N09 | C06 | C07 | 179.2° | 180.0° |
| N09 | C10 | N12 | H14 | 11.4° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | N09 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.1° |
| C05 | C04 | C03 | S02 | 179.2° | 180.0° |
| C05 | C04 | C03 | C08 | 0.5° | 0.2° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C05 | C06 | N09 | C07 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.2° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| C05 | C06 | C07 | H5 | 179.8° | 180.0° |
| C04 | C03 | S02 | C01 | 41.9° | 89.7° |
| C04 | C03 | S02 | C08 | 178.7° | 179.8° |
| C04 | C03 | S02 | O26 | 79.0° | 154.2° |
| C04 | C03 | S02 | O27 | 164.6° | 26.3° |
| C04 | C03 | C08 | C07 | 0.6° | 0.5° |
| C04 | C03 | C08 | H6 | 179.3° | 179.7° |
| C01 | S02 | C03 | O26 | 120.9° | 116.0° |
| C01 | S02 | C03 | O27 | 122.7° | 116.1° |
| C01 | S02 | C03 | C08 | 136.8° | 90.0° |
| C01 | S02 | O26 | O27 | 121.6° | 131.5° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 119.9° | 120.0° |
| N09 | C06 | C07 | C08 | 180.0° | 179.7° |
| N09 | C06 | C07 | H5 | 0.1° | 0.1° |
| C06 | C07 | C08 | C03 | 0.2° | 0.5° |
| C06 | C07 | C08 | H5 | 180.0° | 179.7° |
| C06 | C07 | C08 | H6 | 179.7° | 179.7° |
| C03 | S02 | O26 | O27 | 120.3° | 116.8° |
| S02 | C03 | C08 | C07 | 179.3° | 179.8° |
| C03 | S02 | C01 | H1 | 180.0° | 60.0° |
| C03 | S02 | C01 | H2 | 60.0° | 180.0° |
| C03 | S02 | C01 | H3 | 60.0° | 60.0° |
| S02 | C03 | C04 | H4 | 0.8° | 0.0° |
| S02 | C03 | C08 | H6 | 0.7° | 0.1° |
| C08 | C03 | S02 | O26 | 102.3° | 26.0° |
| C08 | C03 | S02 | O27 | 14.1° | 153.9° |
| C03 | C08 | C07 | H6 | 180.0° | 179.8° |
| C08 | C03 | C04 | H4 | 179.4° | 179.8° |
| C03 | C08 | C07 | H5 | 179.7° | 179.8° |
| O26 | S02 | C01 | H1 | 59.2° | 171.6° |
| O26 | S02 | C01 | H2 | 179.2° | 68.4° |
| O26 | S02 | C01 | H3 | 60.9° | 51.6° |
| O27 | S02 | C01 | H1 | 58.0° | 51.6° |
| O27 | S02 | C01 | H2 | 62.1° | 68.4° |
| O27 | S02 | C01 | H3 | 178.0° | 171.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C07 | C08 | H6 | 0.3° | 0.0° |
| H10 | C20 | C21 | H11 | 0.1° | 0.2° |
| H11 | C21 | C22 | H12 | 0.0° | 0.0° |
| H12 | C22 | C23 | H13 | 0.1° | 0.1° |
