XK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.49Å | |
| C02 | C03 | sing | 1.51Å | 1.49Å | |
| C03 | C04 | sing | 1.38Å | 1.66Å | Aromatic |
| C03 | C07 | doub | 1.35Å | 1.55Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.47Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.68Å | Aromatic |
| S06 | C07 | sing | 1.76Å | 1.54Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | N23 | doub | 1.33Å | 1.37Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.42Å | |
| C11 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | N23 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C22 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.48Å | |
| C17 | C21 | sing | 1.53Å | 1.54Å | |
| C18 | O19 | doub | 1.21Å | 1.21Å | |
| C18 | O20 | sing | 1.34Å | 1.37Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.3° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 107.9° | 109.5° |
| C01 | C02 | H022 | 106.8° | 109.5° |
| C02 | C03 | C04 | 125.8° | 122.7° |
| C02 | C03 | C07 | 126.5° | 122.7° |
| C03 | C02 | H021 | 107.9° | 109.5° |
| C03 | C02 | H022 | 106.8° | 109.5° |
| C04 | C03 | C07 | 107.7° | 114.7° |
| C03 | C04 | C05 | 109.0° | 115.0° |
| C03 | C04 | H04 | 125.5° | 122.4° |
| C03 | C07 | S06 | 108.3° | 109.4° |
| C03 | C07 | C08 | 127.9° | 125.3° |
| C04 | C05 | S06 | 107.0° | 109.8° |
| C05 | C04 | H04 | 125.5° | 122.5° |
| C04 | C05 | H05 | 126.5° | 125.1° |
| C05 | S06 | C07 | 108.0° | 91.0° |
| S06 | C05 | H05 | 126.5° | 125.1° |
| S06 | C07 | C08 | 123.8° | 125.3° |
| C07 | C08 | C09 | 122.5° | 120.0° |
| C07 | C08 | N23 | 116.5° | 120.0° |
| C09 | C08 | N23 | 120.8° | 119.9° |
| C08 | C09 | N10 | 118.4° | 119.9° |
| C08 | C09 | H09 | 120.8° | 120.0° |
| C08 | N23 | C13 | 120.4° | 119.9° |
| C09 | N10 | C11 | 121.0° | 120.1° |
| N10 | C09 | H09 | 120.8° | 120.0° |
| N10 | C11 | N12 | 120.8° | 120.0° |
| N10 | C11 | C13 | 119.7° | 120.1° |
| N12 | C11 | C13 | 119.4° | 120.0° |
| C11 | N12 | H121 | 109.5° | 120.0° |
| C11 | N12 | H122 | 109.4° | 120.0° |
| C11 | C13 | C14 | 123.3° | 120.0° |
| C11 | C13 | N23 | 119.6° | 120.1° |
| C14 | C13 | N23 | 117.0° | 119.9° |
| C13 | C14 | C15 | 119.5° | 109.4° |
| C13 | C14 | C22 | 122.1° | 109.5° |
| C13 | C14 | H14 | 86.2° | 109.5° |
| C15 | C14 | C22 | 114.4° | 109.5° |
| C14 | C15 | C16 | 115.1° | 109.5° |
| C15 | C14 | H14 | 105.4° | 109.4° |
| C14 | C15 | H151 | 107.6° | 109.5° |
| C14 | C15 | H152 | 106.3° | 109.4° |
| C14 | C22 | C21 | 113.9° | 109.5° |
| C22 | C14 | H14 | 99.1° | 109.5° |
| C14 | C22 | H221 | 108.0° | 109.5° |
| C14 | C22 | H222 | 107.0° | 109.5° |
| C15 | C16 | C17 | 112.7° | 109.5° |
| C16 | C15 | H151 | 107.7° | 109.5° |
| C16 | C15 | H152 | 106.4° | 109.4° |
| C15 | C16 | H161 | 108.4° | 109.4° |
| C15 | C16 | H162 | 107.6° | 109.5° |
| C16 | C17 | C18 | 118.0° | 109.4° |
| C16 | C17 | C21 | 113.4° | 109.5° |
| C17 | C16 | H161 | 108.4° | 109.5° |
| C17 | C16 | H162 | 107.7° | 109.5° |
| C16 | C17 | H17 | 105.1° | 109.5° |
| C18 | C17 | C21 | 120.1° | 109.5° |
| C17 | C18 | O19 | 119.1° | 120.0° |
| C17 | C18 | O20 | 120.5° | 120.0° |
| C18 | C17 | H17 | 93.2° | 109.5° |
| C17 | C21 | C22 | 113.1° | 109.5° |
| C21 | C17 | H17 | 101.4° | 109.5° |
| C17 | C21 | H211 | 108.3° | 109.5° |
| C17 | C21 | H212 | 107.4° | 109.5° |
| O19 | C18 | O20 | 119.5° | 120.0° |
| C18 | O20 | H20 | 109.5° | 117.0° |
| C21 | C22 | H221 | 108.0° | 109.5° |
| C21 | C22 | H222 | 107.1° | 109.5° |
| C22 | C21 | H211 | 108.3° | 109.5° |
| C22 | C21 | H212 | 107.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 113.3° | 109.5° |
| H121 | N12 | H122 | 109.5° | 120.0° |
| H151 | C15 | H152 | 114.0° | 109.5° |
| H221 | C22 | H222 | 112.9° | 109.4° |
| H161 | C16 | H162 | 112.0° | 109.5° |
| H211 | C21 | H212 | 112.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.0° | 120.0° |
| C01 | C02 | C03 | H022 | 117.9° | 120.0° |
| C01 | C02 | C03 | C04 | 36.4° | 98.3° |
| C01 | C02 | C03 | C07 | 141.0° | 81.4° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.0° | 120.0° |
| C02 | C03 | C04 | C07 | 177.8° | 179.8° |
| C02 | C03 | C04 | C05 | 177.3° | 180.0° |
| C02 | C03 | C07 | S06 | 177.2° | 179.9° |
| C02 | C03 | C07 | C08 | 3.6° | 0.1° |
| C03 | C02 | C01 | H011 | 23.7° | 180.0° |
| C03 | C02 | C01 | H012 | 143.7° | 60.0° |
| C03 | C02 | C01 | H013 | 96.3° | 60.0° |
| C03 | C02 | H021 | H022 | 118.0° | 120.0° |
| C02 | C03 | C04 | H04 | 2.7° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | S06 | 0.3° | 0.0° |
| C04 | C03 | C07 | S06 | 0.6° | 0.4° |
| C04 | C03 | C07 | C08 | 178.6° | 179.7° |
| C04 | C03 | C02 | H021 | 156.4° | 141.7° |
| C04 | C03 | C02 | H022 | 81.5° | 21.7° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C07 | C03 | C04 | C05 | 0.5° | 0.2° |
| C03 | C07 | S06 | C05 | 0.4° | 0.3° |
| C03 | C07 | S06 | C08 | 179.2° | 179.9° |
| C03 | C07 | C08 | C09 | 23.3° | 132.9° |
| C03 | C07 | C08 | N23 | 161.5° | 46.8° |
| C07 | C03 | C02 | H021 | 21.0° | 38.6° |
| C07 | C03 | C02 | H022 | 101.1° | 158.6° |
| C07 | C03 | C04 | H04 | 179.5° | 179.8° |
| C04 | C05 | S06 | H05 | 180.0° | 180.0° |
| C04 | C05 | S06 | C07 | 0.1° | 0.2° |
| C05 | S06 | C07 | C08 | 178.7° | 179.7° |
| S06 | C05 | C04 | H04 | 179.7° | 180.0° |
| S06 | C07 | C08 | C09 | 157.7° | 47.2° |
| S06 | C07 | C08 | N23 | 17.5° | 133.1° |
| C07 | S06 | C05 | H05 | 179.9° | 179.9° |
| C07 | C08 | C09 | N23 | 175.0° | 179.7° |
| C07 | C08 | C09 | N10 | 178.4° | 180.0° |
| C07 | C08 | N23 | C13 | 178.7° | 179.8° |
| C07 | C08 | C09 | H09 | 1.6° | 0.0° |
| C08 | C09 | N10 | H09 | 180.0° | 179.9° |
| C08 | C09 | N10 | C11 | 1.6° | 0.0° |
| C09 | C08 | N23 | C13 | 3.5° | 0.6° |
| N23 | C08 | C09 | N10 | 3.5° | 0.3° |
| C08 | N23 | C13 | C11 | 1.6° | 0.5° |
| C08 | N23 | C13 | C14 | 179.5° | 179.7° |
| N23 | C08 | C09 | H09 | 176.5° | 179.7° |
| C09 | N10 | C11 | N12 | 177.0° | 180.0° |
| C09 | N10 | C11 | C13 | 0.2° | 0.0° |
| N10 | C11 | N12 | C13 | 176.8° | 179.9° |
| N10 | C11 | C13 | C14 | 177.5° | 180.0° |
| N10 | C11 | C13 | N23 | 0.3° | 0.2° |
| C11 | N10 | C09 | H09 | 178.4° | 180.0° |
| N10 | C11 | N12 | H121 | 11.8° | 6.3° |
| N10 | C11 | N12 | H122 | 108.2° | 173.7° |
| N12 | C11 | C13 | C14 | 0.6° | 0.1° |
| N12 | C11 | C13 | N23 | 177.1° | 179.8° |
| C11 | N12 | H121 | H122 | 120.0° | 180.0° |
| C11 | C13 | C14 | N23 | 177.8° | 179.8° |
| C11 | C13 | C14 | C15 | 145.2° | 113.9° |
| C11 | C13 | C14 | C22 | 58.6° | 126.1° |
| C13 | C11 | N12 | H121 | 165.0° | 173.7° |
| C13 | C11 | N12 | H122 | 75.0° | 6.3° |
| C11 | C13 | C14 | H14 | 39.7° | 6.1° |
| C13 | C14 | C15 | C22 | 158.0° | 120.0° |
| C13 | C14 | C15 | H14 | 94.4° | 120.0° |
| C13 | C14 | C22 | H14 | 91.1° | 120.1° |
| C13 | C14 | C15 | C16 | 158.5° | 180.0° |
| C13 | C14 | C22 | C21 | 159.5° | 180.0° |
| C13 | C14 | C15 | H151 | 38.4° | 60.0° |
| C13 | C14 | C15 | H152 | 84.1° | 60.1° |
| C13 | C14 | C22 | H221 | 80.5° | 59.9° |
| C13 | C14 | C22 | H222 | 41.4° | 60.0° |
| N23 | C13 | C14 | C15 | 37.0° | 65.9° |
| N23 | C13 | C14 | C22 | 119.2° | 54.1° |
| N23 | C13 | C14 | H14 | 142.5° | 174.1° |
| C15 | C14 | C22 | H14 | 111.5° | 120.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.1° |
| C14 | C15 | C16 | H152 | 117.5° | 119.9° |
| C14 | C15 | C16 | C17 | 47.5° | 59.9° |
| C15 | C14 | C22 | C21 | 43.2° | 60.0° |
| C14 | C15 | H151 | H152 | 117.7° | 120.0° |
| C15 | C14 | C22 | H221 | 76.8° | 60.0° |
| C15 | C14 | C22 | H222 | 161.3° | 180.0° |
| C14 | C15 | C16 | H161 | 72.6° | 60.1° |
| C14 | C15 | C16 | H162 | 166.1° | 180.0° |
| C22 | C14 | C15 | C16 | 43.6° | 59.9° |
| C14 | C22 | C21 | C17 | 47.1° | 60.0° |
| C14 | C22 | C21 | H221 | 120.0° | 120.0° |
| C14 | C22 | C21 | H222 | 118.1° | 120.1° |
| C22 | C14 | C15 | H151 | 163.6° | 180.0° |
| C22 | C14 | C15 | H152 | 73.9° | 60.0° |
| C14 | C22 | H221 | H222 | 118.2° | 120.0° |
| C14 | C22 | C21 | H211 | 72.9° | 60.0° |
| C14 | C22 | C21 | H212 | 165.5° | 180.0° |
| C15 | C16 | C17 | H161 | 120.0° | 119.9° |
| C15 | C16 | C17 | H162 | 118.6° | 120.0° |
| C15 | C16 | C17 | C18 | 160.6° | 180.0° |
| C15 | C16 | C17 | C21 | 51.3° | 60.0° |
| C16 | C15 | C14 | H14 | 64.1° | 60.1° |
| C16 | C15 | H151 | H152 | 117.7° | 119.9° |
| C15 | C16 | H161 | H162 | 118.6° | 119.9° |
| C15 | C16 | C17 | H17 | 58.5° | 60.1° |
| C16 | C17 | C18 | C21 | 145.9° | 120.0° |
| C16 | C17 | C18 | H17 | 109.0° | 119.9° |
| C16 | C17 | C21 | H17 | 112.1° | 120.0° |
| C16 | C17 | C18 | O19 | 45.7° | 0.0° |
| C16 | C17 | C18 | O20 | 123.4° | 180.0° |
| C16 | C17 | C21 | C22 | 51.6° | 60.0° |
| C17 | C16 | C15 | H151 | 167.5° | 180.0° |
| C17 | C16 | C15 | H152 | 70.0° | 60.0° |
| C17 | C16 | H161 | H162 | 118.7° | 120.1° |
| C16 | C17 | C21 | H211 | 68.4° | 60.0° |
| C16 | C17 | C21 | H212 | 170.0° | 180.0° |
| C18 | C17 | C21 | H17 | 100.6° | 120.0° |
| C17 | C18 | O19 | O20 | 169.2° | 180.0° |
| C18 | C17 | C21 | C22 | 161.1° | 180.0° |
| C18 | C17 | C16 | H161 | 79.4° | 60.0° |
| C18 | C17 | C16 | H162 | 42.0° | 60.0° |
| C18 | C17 | C21 | H211 | 78.9° | 59.9° |
| C18 | C17 | C21 | H212 | 42.7° | 60.0° |
| C17 | C18 | O20 | H20 | 169.1° | 180.0° |
| C21 | C17 | C18 | O19 | 168.4° | 120.0° |
| C21 | C17 | C18 | O20 | 22.5° | 60.0° |
| C17 | C21 | C22 | H211 | 120.0° | 120.0° |
| C17 | C21 | C22 | H212 | 118.4° | 120.0° |
| C17 | C21 | C22 | H221 | 72.9° | 60.0° |
| C17 | C21 | C22 | H222 | 165.2° | 179.9° |
| C21 | C17 | C16 | H161 | 68.7° | 60.0° |
| C21 | C17 | C16 | H162 | 169.9° | 180.0° |
| C17 | C21 | H211 | H212 | 118.5° | 120.0° |
| O19 | C18 | C17 | H17 | 63.3° | 119.9° |
| O19 | C18 | O20 | H20 | 0.0° | 0.0° |
| O20 | C18 | C17 | H17 | 127.6° | 60.0° |
| C21 | C22 | C14 | H14 | 68.4° | 60.0° |
| C21 | C22 | H221 | H222 | 118.2° | 120.0° |
| C22 | C21 | C17 | H17 | 60.5° | 60.0° |
| C22 | C21 | H211 | H212 | 118.5° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 143.7° | 60.0° |
| H011 | C01 | C02 | H022 | 94.2° | 60.0° |
| H012 | C01 | C02 | H021 | 96.3° | 60.0° |
| H012 | C01 | C02 | H022 | 25.8° | 180.0° |
| H013 | C01 | C02 | H021 | 23.7° | 180.0° |
| H013 | C01 | C02 | H022 | 145.8° | 60.0° |
| H04 | C04 | C05 | H05 | 0.3° | 0.0° |
| H14 | C14 | C15 | H151 | 55.9° | 60.0° |
| H14 | C14 | C15 | H152 | 178.4° | 180.0° |
| H14 | C14 | C22 | H221 | 171.6° | 180.0° |
| H14 | C14 | C22 | H222 | 49.7° | 60.1° |
| H151 | C15 | C16 | H161 | 47.4° | 60.0° |
| H151 | C15 | C16 | H162 | 74.0° | 59.9° |
| H152 | C15 | C16 | H161 | 170.0° | NaN° |
| H152 | C15 | C16 | H162 | 48.6° | 60.1° |
| H221 | C22 | C21 | H211 | 167.1° | 179.9° |
| H221 | C22 | C21 | H212 | 45.5° | 60.0° |
| H222 | C22 | C21 | H211 | 45.2° | 60.0° |
| H222 | C22 | C21 | H212 | 76.4° | 59.9° |
| H161 | C16 | C17 | H17 | 178.5° | 180.0° |
| H162 | C16 | C17 | H17 | 60.1° | 59.9° |
| H17 | C17 | C21 | H211 | 179.5° | 180.0° |
| H17 | C17 | C21 | H212 | 57.9° | 60.0° |
