XKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | N04 | sing | 1.32Å | 1.36Å | Aromatic |
| C09 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| N04 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| N03 | C08 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.42Å | |
| C07 | S02 | sing | 1.71Å | 1.73Å | Aromatic |
| C07 | N02 | doub | 1.30Å | 1.35Å | Aromatic |
| S02 | C20 | sing | 1.76Å | 1.72Å | Aromatic |
| N02 | C06 | sing | 1.31Å | 1.36Å | Aromatic |
| C20 | C06 | doub | 1.37Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.47Å | 1.40Å | |
| C06 | C12 | sing | 1.51Å | 1.48Å | |
| O19 | C18 | doub | 1.22Å | 1.26Å | |
| C18 | C16 | sing | 1.46Å | 1.40Å | |
| C16 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | S14 | sing | 1.76Å | 1.74Å | Aromatic |
| C15 | N17 | sing | 1.31Å | 1.30Å | Aromatic |
| S14 | C13 | sing | 1.71Å | 1.73Å | Aromatic |
| N17 | C13 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | N1 | sing | 1.38Å | 1.35Å | |
| N1 | C1 | sing | 1.46Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | N04 | 118.6° | 120.2° |
| C10 | C09 | N03 | 119.0° | 120.2° |
| C09 | C10 | H6 | 120.7° | 119.9° |
| C10 | C09 | H15 | 120.5° | 119.9° |
| C10 | N04 | C11 | 122.3° | 120.1° |
| N04 | C10 | H6 | 120.7° | 119.8° |
| C09 | N03 | C08 | 123.4° | 119.9° |
| N03 | C09 | H15 | 120.5° | 119.9° |
| N04 | C11 | C08 | 119.8° | 119.8° |
| N04 | C11 | H16 | 120.1° | 120.1° |
| N03 | C08 | C11 | 116.9° | 119.8° |
| N03 | C08 | C07 | 119.1° | 120.1° |
| C11 | C08 | C07 | 123.9° | 120.1° |
| C08 | C11 | H16 | 120.1° | 120.1° |
| C08 | C07 | S02 | 119.9° | 124.8° |
| C08 | C07 | N02 | 127.5° | 124.7° |
| S02 | C07 | N02 | 112.5° | 110.5° |
| C07 | S02 | C20 | 89.2° | 90.4° |
| C07 | N02 | C06 | 114.4° | 117.3° |
| S02 | C20 | C06 | 112.8° | 107.7° |
| S02 | C20 | C18 | 112.5° | 126.2° |
| N02 | C06 | C20 | 111.1° | 114.0° |
| N02 | C06 | C12 | 121.0° | 123.0° |
| C06 | C20 | C18 | 134.7° | 126.1° |
| C20 | C06 | C12 | 127.9° | 123.0° |
| C20 | C18 | O19 | 111.5° | 120.0° |
| C20 | C18 | C16 | 133.0° | 119.9° |
| C06 | C12 | H17 | 109.5° | 109.5° |
| C06 | C12 | H18 | 109.5° | 109.5° |
| C06 | C12 | H19 | 109.5° | 109.5° |
| O19 | C18 | C16 | 115.4° | 120.0° |
| C18 | C16 | C15 | 120.5° | 126.1° |
| C18 | C16 | S14 | 127.5° | 126.1° |
| C15 | C16 | S14 | 112.0° | 107.8° |
| C16 | C15 | N17 | 112.8° | 114.0° |
| C16 | C15 | H7 | 123.6° | 123.0° |
| C16 | S14 | C13 | 87.2° | 90.4° |
| C15 | N17 | C13 | 114.3° | 117.3° |
| N17 | C15 | H7 | 123.6° | 123.0° |
| S14 | C13 | N17 | 113.6° | 110.5° |
| S14 | C13 | N1 | 123.0° | 124.7° |
| N17 | C13 | N1 | 123.3° | 124.7° |
| C13 | N1 | C1 | 120.2° | 120.0° |
| C13 | N1 | H1 | 106.8° | 120.0° |
| N1 | C1 | O5 | 113.3° | 109.4° |
| N1 | C1 | C2 | 114.7° | 109.5° |
| C1 | N1 | H1 | 106.7° | 120.0° |
| N1 | C1 | H8 | 107.1° | 109.5° |
| C5 | C6 | O6 | 112.4° | 109.5° |
| C6 | C5 | O5 | 105.5° | 109.5° |
| C6 | C5 | C4 | 112.5° | 109.5° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C5 | C6 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 108.7° | 109.5° |
| O6 | C6 | H4 | 108.7° | 109.4° |
| O6 | C6 | H5 | 108.7° | 109.4° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| C5 | O5 | C1 | 117.1° | 114.1° |
| O5 | C5 | C4 | 110.6° | 109.4° |
| O5 | C5 | H3 | 110.3° | 109.5° |
| O5 | C1 | C2 | 108.5° | 109.4° |
| O5 | C1 | H8 | 107.0° | 109.5° |
| C5 | C4 | O4 | 110.8° | 109.5° |
| C5 | C4 | C3 | 109.9° | 109.2° |
| C5 | C4 | H2 | 107.2° | 109.5° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.2° |
| C1 | C2 | O2 | 107.9° | 109.5° |
| C2 | C1 | H8 | 105.7° | 109.5° |
| C1 | C2 | H9 | 108.5° | 109.5° |
| O4 | C4 | C3 | 112.8° | 109.5° |
| O4 | C4 | H2 | 108.6° | 109.5° |
| C4 | O4 | H13 | 109.5° | 114.0° |
| C4 | C3 | C2 | 112.6° | 109.0° |
| C4 | C3 | O3 | 108.1° | 109.5° |
| C3 | C4 | H2 | 107.2° | 109.5° |
| C4 | C3 | H11 | 107.0° | 109.5° |
| C3 | C2 | O2 | 111.4° | 109.5° |
| C2 | C3 | O3 | 113.5° | 109.6° |
| C3 | C2 | H9 | 108.4° | 109.5° |
| C2 | C3 | H11 | 106.9° | 109.6° |
| O2 | C2 | H9 | 110.3° | 109.6° |
| C2 | O2 | H10 | 109.5° | 113.9° |
| O3 | C3 | H11 | 108.5° | 109.6° |
| C3 | O3 | H12 | 109.5° | 113.9° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.4° | 109.4° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | N04 | H6 | 180.0° | 179.7° |
| C10 | C09 | N03 | H15 | 180.0° | 180.0° |
| C09 | C10 | N04 | C11 | 0.3° | 0.0° |
| C10 | C09 | N03 | C08 | 0.3° | 0.0° |
| N04 | C10 | C09 | N03 | 0.3° | 0.0° |
| C10 | N04 | C11 | C08 | 0.2° | 0.0° |
| N04 | C10 | C09 | H15 | 179.7° | 180.0° |
| C10 | N04 | C11 | H16 | 179.7° | 180.0° |
| C09 | N03 | C08 | C11 | 0.8° | 0.1° |
| C09 | N03 | C08 | C07 | 179.3° | 179.9° |
| N03 | C09 | C10 | H6 | 179.7° | 179.7° |
| N04 | C11 | C08 | N03 | 0.7° | 0.1° |
| N04 | C11 | C08 | H16 | 180.0° | 179.9° |
| N04 | C11 | C08 | C07 | 179.1° | 179.9° |
| C11 | N04 | C10 | H6 | 179.7° | 179.7° |
| N03 | C08 | C11 | C07 | 178.4° | 179.9° |
| N03 | C08 | C07 | S02 | 19.2° | 0.1° |
| N03 | C08 | C07 | N02 | 161.1° | 179.7° |
| C08 | N03 | C09 | H15 | 179.8° | 179.9° |
| N03 | C08 | C11 | H16 | 179.2° | 180.0° |
| C11 | C08 | C07 | S02 | 159.2° | 180.0° |
| C11 | C08 | C07 | N02 | 20.5° | 0.2° |
| C08 | C07 | S02 | N02 | 179.7° | 179.9° |
| C08 | C07 | S02 | C20 | 179.7° | 180.0° |
| C08 | C07 | N02 | C06 | 180.0° | 179.8° |
| C07 | C08 | C11 | H16 | 0.8° | 0.1° |
| S02 | C07 | N02 | C06 | 0.2° | 0.4° |
| C07 | S02 | C20 | C06 | 0.7° | 0.0° |
| C07 | S02 | C20 | C18 | 178.6° | 179.7° |
| N02 | C07 | S02 | C20 | 0.6° | 0.2° |
| C07 | N02 | C06 | C20 | 0.3° | 0.4° |
| C07 | N02 | C06 | C12 | 179.9° | 179.5° |
| S02 | C20 | C06 | N02 | 0.7° | 0.3° |
| S02 | C20 | C06 | C18 | 177.2° | 179.7° |
| S02 | C20 | C06 | C12 | 179.7° | 179.7° |
| S02 | C20 | C18 | O19 | 11.3° | 179.7° |
| S02 | C20 | C18 | C16 | 173.9° | 0.4° |
| N02 | C06 | C20 | C12 | 179.6° | 180.0° |
| N02 | C06 | C20 | C18 | 178.0° | 179.9° |
| N02 | C06 | C12 | H17 | 0.0° | 90.0° |
| N02 | C06 | C12 | H18 | 120.0° | 29.9° |
| N02 | C06 | C12 | H19 | 120.0° | 149.9° |
| C06 | C20 | C18 | O19 | 165.9° | 0.0° |
| C06 | C20 | C18 | C16 | 8.9° | 180.0° |
| C20 | C06 | C12 | H17 | 179.5° | 90.0° |
| C20 | C06 | C12 | H18 | 59.5° | 150.0° |
| C20 | C06 | C12 | H19 | 60.5° | 30.1° |
| C18 | C20 | C06 | C12 | 2.5° | 0.0° |
| C20 | C18 | O19 | C16 | 175.7° | 180.0° |
| C20 | C18 | C16 | C15 | 112.2° | 180.0° |
| C20 | C18 | C16 | S14 | 69.9° | 0.3° |
| C06 | C12 | H17 | H18 | 120.0° | 120.0° |
| C06 | C12 | H17 | H19 | 120.0° | 120.1° |
| C06 | C12 | H18 | H19 | 120.0° | 120.0° |
| O19 | C18 | C16 | C15 | 62.4° | 0.0° |
| O19 | C18 | C16 | S14 | 115.5° | 179.7° |
| C18 | C16 | C15 | S14 | 178.3° | 179.8° |
| C18 | C16 | C15 | N17 | 179.5° | 180.0° |
| C18 | C16 | S14 | C13 | 179.2° | 179.8° |
| C18 | C16 | C15 | H7 | 0.5° | 0.4° |
| C16 | C15 | N17 | H7 | 180.0° | 179.5° |
| C15 | C16 | S14 | C13 | 1.0° | 0.0° |
| C16 | C15 | N17 | C13 | 0.8° | 0.5° |
| S14 | C16 | C15 | N17 | 1.3° | 0.2° |
| C16 | S14 | C13 | N17 | 0.7° | 0.3° |
| C16 | S14 | C13 | N1 | 179.9° | 180.0° |
| S14 | C16 | C15 | H7 | 178.7° | 179.8° |
| C15 | N17 | C13 | S14 | 0.1° | 0.5° |
| C15 | N17 | C13 | N1 | 179.3° | 179.8° |
| S14 | C13 | N17 | N1 | 179.2° | 179.7° |
| S14 | C13 | N1 | C1 | 160.2° | 180.0° |
| S14 | C13 | N1 | H1 | 78.3° | 0.3° |
| N17 | C13 | N1 | C1 | 19.0° | 0.3° |
| N17 | C13 | N1 | H1 | 102.6° | 179.4° |
| C13 | N17 | C15 | H7 | 179.2° | 180.0° |
| C13 | N1 | C1 | H1 | 121.5° | 179.8° |
| C13 | N1 | C1 | O5 | 39.5° | 99.8° |
| C13 | N1 | C1 | C2 | 164.8° | 140.3° |
| C13 | N1 | C1 | H8 | 78.3° | 20.2° |
| N1 | C1 | O5 | C5 | 68.2° | 58.8° |
| N1 | C1 | O5 | C2 | 128.5° | 120.0° |
| N1 | C1 | O5 | H8 | 117.8° | 120.0° |
| N1 | C1 | C2 | H8 | 117.8° | 120.1° |
| N1 | C1 | C2 | C3 | 74.4° | 62.3° |
| N1 | C1 | C2 | O2 | 163.7° | 177.8° |
| N1 | C1 | C2 | H9 | 44.2° | 57.6° |
| C5 | C6 | O6 | H4 | 120.5° | 120.0° |
| C5 | C6 | O6 | H5 | 120.5° | 120.0° |
| C6 | C5 | O5 | C4 | 121.9° | 120.0° |
| C6 | C5 | O5 | H3 | 117.6° | 120.0° |
| C6 | C5 | O5 | C1 | 178.0° | 178.9° |
| C6 | C5 | C4 | H3 | 120.9° | 120.0° |
| C6 | C5 | C4 | O4 | 65.1° | 62.5° |
| C6 | C5 | C4 | C3 | 169.5° | 177.6° |
| C6 | C5 | C4 | H2 | 53.3° | 57.7° |
| C5 | C6 | H4 | H5 | 118.7° | 120.0° |
| C5 | C6 | O6 | H14 | 180.0° | 180.0° |
| O6 | C6 | C5 | O5 | 90.0° | 65.0° |
| O6 | C6 | C5 | C4 | 30.7° | 175.0° |
| O6 | C6 | C5 | H3 | 151.5° | 55.0° |
| O6 | C6 | H4 | H5 | 118.6° | 120.0° |
| O5 | C5 | C4 | H3 | 121.4° | 120.0° |
| C5 | O5 | C1 | C2 | 60.4° | 61.1° |
| O5 | C5 | C4 | O4 | 177.2° | 177.5° |
| O5 | C5 | C4 | C3 | 51.8° | 57.6° |
| O5 | C5 | C4 | H2 | 64.4° | 62.4° |
| O5 | C5 | C6 | H4 | 30.4° | 175.0° |
| O5 | C5 | C6 | H5 | 149.6° | 54.9° |
| C5 | O5 | C1 | H8 | 174.0° | 178.9° |
| C1 | O5 | C5 | C4 | 60.2° | 61.1° |
| O5 | C1 | C2 | H8 | 114.5° | 120.0° |
| O5 | C1 | C2 | C3 | 53.3° | 57.6° |
| O5 | C1 | C2 | O2 | 68.6° | 62.3° |
| O5 | C1 | N1 | H1 | 82.0° | 79.9° |
| C1 | O5 | C5 | H3 | 60.3° | 58.8° |
| O5 | C1 | C2 | H9 | 171.9° | 177.5° |
| C5 | C4 | O4 | C3 | 123.8° | 119.7° |
| C5 | C4 | O4 | H2 | 117.5° | 120.1° |
| C5 | C4 | C3 | H2 | 116.2° | 119.9° |
| C5 | C4 | C3 | C2 | 50.3° | 57.0° |
| C5 | C4 | C3 | O3 | 176.4° | 176.8° |
| C4 | C5 | C6 | H4 | 151.1° | 55.0° |
| C4 | C5 | C6 | H5 | 89.8° | 65.0° |
| C5 | C4 | C3 | H11 | 66.8° | 62.9° |
| C5 | C4 | O4 | H13 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 51.8° | 57.0° |
| C1 | C2 | C3 | O2 | 119.8° | 119.9° |
| C1 | C2 | C3 | H9 | 118.7° | 119.9° |
| C1 | C2 | O2 | H9 | 118.3° | 120.1° |
| C1 | C2 | C3 | O3 | 174.9° | 176.8° |
| C2 | C1 | N1 | H1 | 43.2° | 40.0° |
| C1 | C2 | O2 | H10 | 180.0° | 60.0° |
| C1 | C2 | C3 | H11 | 65.5° | 62.9° |
| O4 | C4 | C3 | H2 | 119.5° | 120.2° |
| O4 | C4 | C3 | C2 | 174.6° | 176.9° |
| O4 | C4 | C3 | O3 | 59.3° | 63.3° |
| O4 | C4 | C5 | H3 | 55.8° | 57.6° |
| O4 | C4 | C3 | H11 | 57.4° | 57.0° |
| C4 | C3 | C2 | O3 | 123.2° | 119.8° |
| C4 | C3 | C2 | H11 | 117.2° | 119.9° |
| C4 | C3 | C2 | O2 | 68.0° | 62.9° |
| C4 | C3 | O3 | H11 | 115.7° | 120.2° |
| C3 | C4 | C5 | H3 | 69.6° | 62.4° |
| C4 | C3 | C2 | H9 | 170.4° | 176.9° |
| C4 | C3 | O3 | H12 | 180.0° | 180.0° |
| C3 | C4 | O4 | H13 | 56.2° | 60.0° |
| C3 | C2 | O2 | H9 | 120.4° | 120.2° |
| C2 | C3 | O3 | H11 | 118.6° | 120.3° |
| C2 | C3 | C4 | H2 | 65.9° | 62.9° |
| C3 | C2 | C1 | H8 | 167.8° | 177.6° |
| C3 | C2 | O2 | H10 | 58.8° | 179.7° |
| C2 | C3 | O3 | H12 | 54.4° | 60.4° |
| O2 | C2 | C3 | O3 | 55.1° | 56.9° |
| O2 | C2 | C1 | H8 | 45.9° | 57.7° |
| O2 | C2 | C3 | H11 | 174.7° | 177.2° |
| O3 | C3 | C4 | H2 | 60.2° | 56.9° |
| O3 | C3 | C2 | H9 | 66.4° | 63.3° |
| H1 | N1 | C1 | H8 | 160.2° | 160.0° |
| H2 | C4 | C5 | H3 | 174.2° | 177.7° |
| H2 | C4 | C3 | H11 | 176.9° | 177.2° |
| H2 | C4 | O4 | H13 | 62.5° | 60.2° |
| H3 | C5 | C6 | H4 | 88.1° | 65.0° |
| H3 | C5 | C6 | H5 | 31.1° | 174.9° |
| H4 | C6 | O6 | H14 | 59.5° | 60.0° |
| H5 | C6 | O6 | H14 | 59.6° | 60.1° |
| H6 | C10 | C09 | H15 | 0.3° | 0.2° |
| H8 | C1 | C2 | H9 | 73.6° | 62.5° |
| H9 | C2 | O2 | H10 | 61.7° | 60.2° |
| H9 | C2 | C3 | H11 | 53.2° | 57.0° |
| H11 | C3 | O3 | H12 | 64.3° | 59.8° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
