WX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.18Å | |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C05 | sing | 1.48Å | 1.53Å | |
| C11 | N13 | sing | 1.35Å | 1.46Å | |
| C07 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| N08 | C09 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | N13 | sing | 1.48Å | 1.46Å | |
| C04 | C09 | sing | 1.41Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.35Å | 1.36Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.45Å | 1.46Å | |
| N03 | C02 | doub | 1.31Å | 1.33Å | Aromatic |
| N10 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C02 | O01 | sing | 1.35Å | 1.39Å | |
| C16 | C15 | sing | 1.47Å | 1.52Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C05 | 118.2° | 120.0° |
| O12 | C11 | N13 | 120.3° | 120.1° |
| C07 | C06 | C05 | 119.1° | 119.4° |
| C06 | C07 | N08 | 121.9° | 121.6° |
| C07 | C06 | H061 | 120.5° | 120.3° |
| C06 | C07 | H071 | 119.0° | 119.2° |
| C06 | C05 | C11 | 125.9° | 121.1° |
| C06 | C05 | C04 | 117.6° | 117.9° |
| C05 | C06 | H061 | 120.4° | 120.3° |
| C05 | C11 | N13 | 121.4° | 120.0° |
| C11 | C05 | C04 | 116.6° | 121.0° |
| C11 | N13 | C19 | 116.4° | 118.7° |
| C11 | N13 | C14 | 116.1° | 118.6° |
| C07 | N08 | C09 | 119.7° | 121.9° |
| N08 | C07 | H071 | 119.0° | 119.2° |
| C05 | C04 | C09 | 119.8° | 118.8° |
| C05 | C04 | N03 | 132.2° | 133.8° |
| C19 | C18 | C17 | 115.5° | 110.1° |
| C18 | C19 | N13 | 116.1° | 112.2° |
| C19 | C18 | H181 | 108.0° | 109.4° |
| C19 | C18 | H182 | 108.0° | 109.4° |
| C18 | C19 | H192 | 107.8° | 108.9° |
| C18 | C19 | H191 | 107.8° | 109.0° |
| C18 | C17 | C16 | 112.2° | 109.4° |
| C17 | C18 | H181 | 108.0° | 109.3° |
| C17 | C18 | H182 | 107.9° | 109.4° |
| C18 | C17 | H171 | 108.8° | 109.5° |
| C18 | C17 | H172 | 108.8° | 109.5° |
| N08 | C09 | C04 | 121.8° | 120.5° |
| N08 | C09 | N10 | 131.9° | 133.7° |
| C19 | N13 | C14 | 127.5° | 122.7° |
| N13 | C19 | H192 | 107.8° | 109.0° |
| N13 | C19 | H191 | 107.8° | 108.9° |
| C09 | C04 | N03 | 108.0° | 107.4° |
| C04 | C09 | N10 | 106.3° | 105.8° |
| C04 | N03 | C02 | 107.9° | 109.6° |
| C09 | N10 | C02 | 109.1° | 107.3° |
| C09 | N10 | H101 | 125.4° | 126.3° |
| N13 | C14 | C15 | 113.2° | 109.6° |
| N13 | C14 | H141 | 108.5° | 109.4° |
| N13 | C14 | H142 | 108.6° | 109.5° |
| N03 | C02 | N10 | 108.7° | 109.8° |
| N03 | C02 | O01 | 124.8° | 125.1° |
| N10 | C02 | O01 | 126.5° | 125.1° |
| C02 | N10 | H101 | 125.5° | 126.4° |
| C17 | C16 | C15 | 110.8° | 114.3° |
| C17 | C16 | H162 | 109.1° | 108.6° |
| C17 | C16 | H161 | 109.1° | 108.4° |
| C16 | C17 | H171 | 108.8° | 109.4° |
| C16 | C17 | H172 | 108.8° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C16 | C15 | C14 | 111.6° | 110.4° |
| C15 | C16 | H162 | 109.1° | 108.5° |
| C15 | C16 | H161 | 109.1° | 108.5° |
| C16 | C15 | H152 | 109.0° | 109.3° |
| C16 | C15 | H151 | 108.9° | 109.3° |
| C14 | C15 | H152 | 108.9° | 109.3° |
| C14 | C15 | H151 | 108.9° | 109.2° |
| C15 | C14 | H141 | 108.5° | 109.4° |
| C15 | C14 | H142 | 108.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.3° |
| H192 | C19 | H191 | 109.5° | 108.9° |
| H162 | C16 | H161 | 109.4° | 108.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.3° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C05 | C06 | 84.8° | 134.8° |
| O12 | C11 | C05 | N13 | 177.4° | 180.0° |
| O12 | C11 | C05 | C04 | 95.3° | 45.3° |
| O12 | C11 | N13 | C19 | 0.5° | 174.4° |
| O12 | C11 | N13 | C14 | 178.9° | 5.6° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C11 | 179.9° | 180.0° |
| C06 | C07 | N08 | H071 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | C07 | N08 | C09 | 0.0° | 0.1° |
| C06 | C05 | C11 | C04 | 179.9° | 179.9° |
| C06 | C05 | C11 | N13 | 97.8° | 45.2° |
| C05 | C06 | C07 | N08 | 0.1° | 0.0° |
| C06 | C05 | C04 | C09 | 0.2° | 0.0° |
| C06 | C05 | C04 | N03 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 179.9° |
| C05 | C11 | N13 | C19 | 177.8° | 5.6° |
| C11 | C05 | C04 | C09 | 179.9° | 179.9° |
| C11 | C05 | C04 | N03 | 0.0° | 0.1° |
| C05 | C11 | N13 | C14 | 1.5° | 174.4° |
| C11 | C05 | C06 | H061 | 0.1° | 0.1° |
| N13 | C11 | C05 | C04 | 82.1° | 134.7° |
| C11 | N13 | C19 | C18 | 106.3° | 137.8° |
| C11 | N13 | C19 | C14 | 179.3° | 180.0° |
| C11 | N13 | C14 | C15 | 153.2° | 89.3° |
| C11 | N13 | C19 | H192 | 14.7° | 17.2° |
| C11 | N13 | C19 | H191 | 132.8° | 101.5° |
| C11 | N13 | C14 | H141 | 32.6° | 150.7° |
| C11 | N13 | C14 | H142 | 86.3° | 30.7° |
| C07 | N08 | C09 | C04 | 0.0° | 0.1° |
| C07 | N08 | C09 | N10 | 180.0° | 180.0° |
| N08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C05 | C04 | C09 | N08 | 0.2° | 0.1° |
| C05 | C04 | C09 | N03 | 179.9° | 180.0° |
| C05 | C04 | C09 | N10 | 179.9° | 180.0° |
| C05 | C04 | N03 | C02 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C19 | C18 | C17 | H181 | 120.9° | 120.1° |
| C19 | C18 | C17 | H182 | 120.9° | 120.2° |
| C18 | C19 | N13 | H192 | 121.0° | 120.7° |
| C18 | C19 | N13 | H191 | 120.9° | 120.7° |
| C18 | C19 | N13 | C14 | 74.4° | 42.2° |
| C19 | C18 | C17 | C16 | 56.8° | 91.9° |
| C19 | C18 | H181 | H182 | 117.3° | 119.7° |
| C18 | C19 | H192 | H191 | 117.0° | 118.7° |
| C19 | C18 | C17 | H171 | 63.6° | 148.2° |
| C19 | C18 | C17 | H172 | 177.2° | 28.1° |
| C17 | C18 | C19 | N13 | 62.8° | 40.5° |
| C18 | C17 | C16 | H171 | 120.4° | 119.9° |
| C18 | C17 | C16 | H172 | 120.4° | 120.0° |
| C18 | C17 | C16 | C15 | 80.2° | 85.0° |
| C17 | C18 | H181 | H182 | 117.3° | 119.7° |
| C17 | C18 | C19 | H192 | 176.2° | 80.2° |
| C17 | C18 | C19 | H191 | 58.1° | 161.2° |
| C18 | C17 | C16 | H162 | 159.5° | 36.3° |
| C18 | C17 | C16 | H161 | 40.0° | 153.8° |
| C18 | C17 | H171 | H172 | 118.7° | 120.1° |
| N08 | C09 | C04 | N10 | 179.9° | 179.9° |
| N08 | C09 | C04 | N03 | 179.9° | 179.9° |
| N08 | C09 | N10 | C02 | 179.9° | 179.9° |
| C09 | N08 | C07 | H071 | 180.0° | 180.0° |
| N08 | C09 | N10 | H101 | 0.1° | 0.2° |
| C19 | N13 | C14 | C15 | 27.5° | 90.7° |
| N13 | C19 | C18 | H181 | 176.3° | 79.6° |
| N13 | C19 | C18 | H182 | 58.0° | 160.8° |
| N13 | C19 | H192 | H191 | 117.0° | 118.7° |
| C19 | N13 | C14 | H141 | 148.1° | 29.3° |
| C19 | N13 | C14 | H142 | 93.0° | 149.3° |
| C09 | C04 | N03 | C02 | 0.0° | 0.2° |
| C04 | C09 | N10 | C02 | 0.0° | 0.2° |
| C04 | C09 | N10 | H101 | 180.0° | 180.0° |
| N03 | C04 | C09 | N10 | 0.0° | 0.0° |
| C04 | N03 | C02 | N10 | 0.0° | 0.3° |
| C04 | N03 | C02 | O01 | 179.7° | 180.0° |
| C09 | N10 | C02 | N03 | 0.0° | 0.3° |
| C09 | N10 | C02 | H101 | 180.0° | 179.8° |
| C09 | N10 | C02 | O01 | 179.7° | 180.0° |
| N13 | C14 | C15 | C16 | 47.9° | 71.2° |
| N13 | C14 | C15 | H141 | 120.6° | 120.0° |
| N13 | C14 | C15 | H142 | 120.6° | 120.1° |
| C14 | N13 | C19 | H192 | 164.6° | 162.8° |
| C14 | N13 | C19 | H191 | 46.5° | 78.5° |
| N13 | C14 | C15 | H152 | 72.5° | 168.5° |
| N13 | C14 | C15 | H151 | 168.2° | 48.9° |
| N13 | C14 | H141 | H142 | 118.3° | 120.0° |
| N03 | C02 | N10 | O01 | 179.7° | 179.7° |
| N03 | C02 | N10 | H101 | 180.0° | 179.9° |
| N03 | C02 | O01 | H011 | 0.0° | 90.0° |
| N10 | C02 | O01 | H011 | 179.6° | 90.3° |
| C17 | C16 | C15 | H162 | 120.2° | 121.3° |
| C17 | C16 | C15 | H161 | 120.2° | 121.1° |
| C17 | C16 | C15 | C14 | 95.1° | 62.8° |
| C16 | C17 | C18 | H181 | 177.7° | 28.3° |
| C16 | C17 | C18 | H182 | 64.1° | 147.9° |
| C17 | C16 | H162 | H161 | 119.4° | 117.6° |
| C16 | C17 | H171 | H172 | 118.7° | 120.0° |
| C17 | C16 | C15 | H152 | 25.2° | 176.9° |
| C17 | C16 | C15 | H151 | 144.6° | 57.3° |
| O01 | C02 | N10 | H101 | 0.3° | 0.3° |
| C16 | C15 | C14 | H152 | 120.3° | 120.3° |
| C16 | C15 | C14 | H151 | 120.3° | 120.1° |
| C15 | C16 | H162 | H161 | 119.4° | 117.6° |
| C15 | C16 | C17 | H171 | 40.2° | 155.1° |
| C15 | C16 | C17 | H172 | 159.3° | 35.0° |
| C16 | C15 | H152 | H151 | 119.0° | 119.6° |
| C16 | C15 | C14 | H141 | 72.7° | 48.8° |
| C16 | C15 | C14 | H142 | 168.4° | 168.7° |
| C14 | C15 | C16 | H162 | 144.6° | 58.5° |
| C14 | C15 | C16 | H161 | 25.1° | 176.1° |
| C14 | C15 | H152 | H151 | 119.0° | 119.4° |
| C15 | C14 | H141 | H142 | 118.3° | 119.9° |
| H181 | C18 | C19 | H192 | 55.3° | 159.7° |
| H181 | C18 | C19 | H191 | 62.8° | 41.1° |
| H181 | C18 | C17 | H171 | 57.2° | 91.6° |
| H181 | C18 | C17 | H172 | 61.9° | 148.3° |
| H182 | C18 | C19 | H192 | 63.0° | 40.1° |
| H182 | C18 | C19 | H191 | 179.0° | 78.6° |
| H182 | C18 | C17 | H171 | 175.5° | 28.0° |
| H182 | C18 | C17 | H172 | 56.3° | 92.1° |
| H162 | C16 | C17 | H171 | 80.0° | 83.7° |
| H162 | C16 | C17 | H172 | 39.1° | 156.3° |
| H162 | C16 | C15 | H152 | 95.0° | 61.8° |
| H162 | C16 | C15 | H151 | 24.3° | 178.6° |
| H161 | C16 | C17 | H171 | 160.4° | 33.9° |
| H161 | C16 | C17 | H172 | 80.5° | 86.2° |
| H161 | C16 | C15 | H152 | 145.4° | 55.8° |
| H161 | C16 | C15 | H151 | 95.2° | 63.8° |
| H152 | C15 | C14 | H141 | 167.0° | 71.5° |
| H152 | C15 | C14 | H142 | 48.1° | 48.4° |
| H151 | C15 | C14 | H141 | 47.6° | 168.9° |
| H151 | C15 | C14 | H142 | 71.3° | 71.1° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
