XE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.48Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.36Å | 1.41Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.38Å | Aromatic |
| N10 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| F16 | C14 | sing | 1.40Å | 1.40Å | |
| N04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | F17 | sing | 1.40Å | 1.38Å | |
| C14 | F15 | sing | 1.40Å | 1.37Å | |
| C18 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | sing | 1.47Å | 1.49Å | |
| N23 | N24 | sing | 1.28Å | 1.34Å | Aromatic |
| N23 | C22 | doub | 1.31Å | 1.38Å | Aromatic |
| N24 | C25 | sing | 1.37Å | 1.36Å | Aromatic |
| O28 | C26 | doub | 1.22Å | 1.22Å | |
| C02 | N20 | sing | 1.35Å | 1.39Å | |
| C02 | O01 | doub | 1.22Å | 1.24Å | |
| N20 | C21 | sing | 1.46Å | 1.52Å | |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| C22 | C29 | sing | 1.40Å | 1.48Å | Aromatic |
| C25 | C26 | sing | 1.47Å | 1.53Å | |
| C25 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | C21 | sing | 1.53Å | 1.56Å | |
| C26 | N27 | sing | 1.35Å | 1.44Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C09 | C08 | 122.8° | 120.8° |
| C09 | N10 | C13 | 119.3° | 121.7° |
| N10 | C09 | H091 | 118.6° | 119.6° |
| C09 | C08 | C07 | 118.0° | 120.5° |
| C09 | C08 | C11 | 117.7° | 119.2° |
| C08 | C09 | H091 | 118.6° | 119.6° |
| C08 | C07 | C06 | 113.9° | 109.5° |
| C07 | C08 | C11 | 124.3° | 120.4° |
| C08 | C07 | H072 | 108.4° | 109.5° |
| C08 | C07 | H071 | 108.3° | 109.5° |
| C07 | C06 | C05 | 124.9° | 126.1° |
| C07 | C06 | C18 | 127.9° | 126.1° |
| C06 | C07 | H072 | 108.4° | 109.5° |
| C06 | C07 | H071 | 108.4° | 109.5° |
| C06 | C05 | N04 | 107.4° | 108.9° |
| C05 | C06 | C18 | 107.2° | 107.9° |
| C06 | C05 | H051 | 126.3° | 125.5° |
| C05 | N04 | C03 | 110.8° | 108.6° |
| N04 | C05 | H051 | 126.3° | 125.6° |
| C05 | N04 | H041 | 124.6° | 125.6° |
| N10 | C13 | C14 | 116.4° | 119.6° |
| N10 | C13 | C12 | 123.9° | 120.8° |
| C08 | C11 | C12 | 119.8° | 118.4° |
| C08 | C11 | H111 | 120.1° | 120.8° |
| C06 | C18 | C03 | 108.0° | 107.1° |
| C06 | C18 | C19 | 122.6° | 126.5° |
| F16 | C14 | C13 | 117.0° | 109.5° |
| F16 | C14 | F17 | 99.2° | 109.5° |
| F16 | C14 | F15 | 100.5° | 109.5° |
| N04 | C03 | C18 | 106.6° | 107.5° |
| N04 | C03 | C02 | 122.9° | 126.2° |
| C03 | N04 | H041 | 124.6° | 125.7° |
| C14 | C13 | C12 | 119.7° | 119.6° |
| C13 | C14 | F17 | 116.6° | 109.5° |
| C13 | C14 | F15 | 116.5° | 109.5° |
| C13 | C12 | C11 | 116.5° | 119.2° |
| C13 | C12 | H121 | 121.7° | 120.4° |
| C12 | C11 | H111 | 120.1° | 120.8° |
| C11 | C12 | H121 | 121.7° | 120.5° |
| F17 | C14 | F15 | 104.3° | 109.4° |
| C03 | C18 | C19 | 129.4° | 126.4° |
| C18 | C03 | C02 | 130.4° | 126.2° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C03 | C02 | N20 | 124.5° | 120.0° |
| C03 | C02 | O01 | 118.0° | 120.0° |
| N24 | N23 | C22 | 107.3° | 111.0° |
| N23 | N24 | C25 | 114.5° | 109.6° |
| N23 | N24 | H241 | 122.7° | 125.2° |
| N23 | C22 | C21 | 120.4° | 126.1° |
| N23 | C22 | C29 | 106.8° | 107.9° |
| N24 | C25 | C26 | 116.5° | 126.9° |
| N24 | C25 | C29 | 105.0° | 106.2° |
| C25 | N24 | H241 | 122.8° | 125.2° |
| O28 | C26 | C25 | 111.6° | 120.0° |
| O28 | C26 | N27 | 113.9° | 120.0° |
| N20 | C02 | O01 | 117.5° | 120.0° |
| C02 | N20 | C21 | 127.5° | 120.0° |
| C02 | N20 | H201 | 116.3° | 120.0° |
| N20 | C21 | C22 | 103.6° | 109.5° |
| N20 | C21 | C30 | 108.3° | 109.5° |
| N20 | C21 | H211 | 108.6° | 109.5° |
| C21 | N20 | H201 | 116.3° | 120.0° |
| C21 | C22 | C29 | 132.7° | 126.0° |
| C22 | C21 | C30 | 119.4° | 109.5° |
| C22 | C21 | H211 | 108.3° | 109.5° |
| C22 | C29 | C25 | 106.3° | 105.3° |
| C22 | C29 | H291 | 126.8° | 127.3° |
| C26 | C25 | C29 | 138.5° | 126.9° |
| C25 | C26 | N27 | 134.6° | 120.0° |
| C25 | C29 | H291 | 126.8° | 127.3° |
| C30 | C21 | H211 | 108.1° | 109.4° |
| C21 | C30 | H302 | 109.5° | 109.5° |
| C21 | C30 | H303 | 109.5° | 109.5° |
| C21 | C30 | H301 | 109.4° | 109.4° |
| C26 | N27 | H271 | 120.0° | 120.0° |
| C26 | N27 | H272 | 120.0° | 120.0° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H193 | C19 | H192 | 109.5° | 109.4° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H303 | C30 | H301 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H271 | N27 | H272 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | C08 | H091 | 180.0° | 179.9° |
| N10 | C09 | C08 | C07 | 179.4° | 180.0° |
| N10 | C09 | C08 | C11 | 0.4° | 0.0° |
| C09 | N10 | C13 | C14 | 179.9° | 180.0° |
| C09 | N10 | C13 | C12 | 0.4° | 0.6° |
| C09 | C08 | C07 | C11 | 179.7° | 179.9° |
| C09 | C08 | C07 | C06 | 177.4° | 89.9° |
| C08 | C09 | N10 | C13 | 0.4° | 0.3° |
| C09 | C08 | C11 | C12 | 0.4° | 0.1° |
| C09 | C08 | C11 | H111 | 179.6° | 179.7° |
| C09 | C08 | C07 | H072 | 56.7° | 150.1° |
| C09 | C08 | C07 | H071 | 62.0° | 30.0° |
| C08 | C07 | C06 | H072 | 120.7° | 120.0° |
| C08 | C07 | C06 | H071 | 120.6° | 120.0° |
| C08 | C07 | C06 | C05 | 88.1° | 95.0° |
| C08 | C07 | C06 | C18 | 91.3° | 84.9° |
| C07 | C08 | C11 | C12 | 179.3° | 180.0° |
| C07 | C08 | C11 | H111 | 0.7° | 0.2° |
| C08 | C07 | H072 | H071 | 118.0° | 120.0° |
| C07 | C08 | C09 | H091 | 0.6° | 0.1° |
| C07 | C06 | C05 | C18 | 179.5° | 180.0° |
| C07 | C06 | C05 | N04 | 179.9° | 180.0° |
| C06 | C07 | C08 | C11 | 2.4° | 90.0° |
| C07 | C06 | C18 | C03 | 178.9° | 179.8° |
| C07 | C06 | C18 | C19 | 0.3° | 0.1° |
| C07 | C06 | C05 | H051 | 0.1° | 0.0° |
| C06 | C07 | H072 | H071 | 118.0° | 120.0° |
| C06 | C05 | N04 | H051 | 180.0° | 180.0° |
| C06 | C05 | N04 | C03 | 1.3° | 0.1° |
| C05 | C06 | C18 | C03 | 0.6° | 0.2° |
| C05 | C06 | C18 | C19 | 179.1° | 179.9° |
| C05 | C06 | C07 | H072 | 32.6° | 24.9° |
| C05 | C06 | C07 | H071 | 151.3° | 145.0° |
| C06 | C05 | N04 | H041 | 178.7° | 179.9° |
| N04 | C05 | C06 | C18 | 0.4° | 0.0° |
| C05 | N04 | C03 | H041 | 180.0° | 179.9° |
| C05 | N04 | C03 | C18 | 1.6° | 0.2° |
| C05 | N04 | C03 | C02 | 178.5° | 179.9° |
| N10 | C13 | C14 | F16 | 59.9° | 149.4° |
| N10 | C13 | C14 | C12 | 179.5° | 179.3° |
| N10 | C13 | C12 | C11 | 0.5° | 0.6° |
| N10 | C13 | C14 | F17 | 57.3° | 90.6° |
| N10 | C13 | C14 | F15 | 178.8° | 29.3° |
| C13 | N10 | C09 | H091 | 179.6° | 179.6° |
| N10 | C13 | C12 | H121 | 179.6° | 179.4° |
| C08 | C11 | C12 | C13 | 0.4° | 0.2° |
| C08 | C11 | C12 | H111 | 180.0° | 179.8° |
| C11 | C08 | C07 | H072 | 123.0° | 30.0° |
| C11 | C08 | C07 | H071 | 118.3° | 150.1° |
| C11 | C08 | C09 | H091 | 179.6° | 180.0° |
| C08 | C11 | C12 | H121 | 179.6° | 179.8° |
| C06 | C18 | C03 | N04 | 1.3° | 0.3° |
| C06 | C18 | C03 | C19 | 178.4° | 180.0° |
| C06 | C18 | C03 | C02 | 177.9° | 179.9° |
| C06 | C18 | C19 | H191 | 89.2° | 90.0° |
| C06 | C18 | C19 | H193 | 150.7° | 150.0° |
| C06 | C18 | C19 | H192 | 30.8° | 30.0° |
| C18 | C06 | C05 | H051 | 179.6° | 180.0° |
| C18 | C06 | C07 | H072 | 148.0° | 155.1° |
| C18 | C06 | C07 | H071 | 29.3° | 35.0° |
| F16 | C14 | C13 | F17 | 117.2° | 120.0° |
| F16 | C14 | C13 | F15 | 118.9° | 120.1° |
| F16 | C14 | C13 | C12 | 119.6° | 30.0° |
| F16 | C14 | F17 | F15 | 103.4° | 120.0° |
| N04 | C03 | C18 | C02 | 176.6° | 179.7° |
| N04 | C03 | C18 | C19 | 179.8° | 179.8° |
| N04 | C03 | C02 | N20 | 3.7° | 0.4° |
| N04 | C03 | C02 | O01 | 177.6° | 179.7° |
| C03 | N04 | C05 | H051 | 178.8° | 179.9° |
| C14 | C13 | C12 | C11 | 179.9° | 179.9° |
| C13 | C14 | F17 | F15 | 129.9° | 120.0° |
| C14 | C13 | C12 | H121 | 0.1° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C12 | C13 | C14 | F17 | 123.2° | 90.0° |
| C12 | C13 | C14 | F15 | 0.7° | 150.0° |
| C13 | C12 | C11 | H111 | 179.6° | 179.9° |
| C18 | C03 | C02 | N20 | 172.4° | 180.0° |
| C18 | C03 | C02 | O01 | 6.3° | 0.1° |
| C03 | C18 | C19 | H191 | 89.0° | 90.0° |
| C03 | C18 | C19 | H193 | 31.0° | 30.0° |
| C03 | C18 | C19 | H192 | 151.0° | 150.0° |
| C18 | C03 | N04 | H041 | 178.4° | 179.8° |
| C19 | C18 | C03 | C02 | 3.6° | 0.1° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H193 | H192 | 120.0° | 120.0° |
| C03 | C02 | N20 | O01 | 178.7° | 179.9° |
| C03 | C02 | N20 | C21 | 176.3° | 179.9° |
| C02 | C03 | N04 | H041 | 1.4° | 0.2° |
| C03 | C02 | N20 | H201 | 3.7° | 0.1° |
| N23 | N24 | C25 | H241 | 180.0° | 180.0° |
| N24 | N23 | C22 | C21 | 179.3° | 180.0° |
| N24 | N23 | C22 | C29 | 1.4° | 0.2° |
| N23 | N24 | C25 | C26 | 179.3° | 180.0° |
| N23 | N24 | C25 | C29 | 0.6° | 0.0° |
| C22 | N23 | N24 | C25 | 0.6° | 0.2° |
| N23 | C22 | C21 | N20 | 64.0° | 24.7° |
| N23 | C22 | C21 | C29 | 179.0° | 179.7° |
| N23 | C22 | C29 | C25 | 1.8° | 0.2° |
| N23 | C22 | C21 | C30 | 56.5° | 95.3° |
| N23 | C22 | C21 | H211 | 179.2° | 144.7° |
| C22 | N23 | N24 | H241 | 179.4° | 179.9° |
| N23 | C22 | C29 | H291 | 178.2° | 179.7° |
| N24 | C25 | C26 | O28 | 0.5° | 179.9° |
| N24 | C25 | C29 | C22 | 1.4° | 0.1° |
| N24 | C25 | C26 | C29 | 178.1° | 179.9° |
| N24 | C25 | C26 | N27 | 178.8° | 0.0° |
| N24 | C25 | C29 | H291 | 178.6° | 179.8° |
| O28 | C26 | C25 | N27 | 179.3° | 180.0° |
| O28 | C26 | C25 | C29 | 177.6° | 0.0° |
| O28 | C26 | N27 | H271 | 0.0° | 180.0° |
| O28 | C26 | N27 | H272 | 180.0° | 0.0° |
| C02 | N20 | C21 | H201 | 180.0° | 180.0° |
| C02 | N20 | C21 | C22 | 173.6° | 155.0° |
| C02 | N20 | C21 | C30 | 58.6° | 85.0° |
| C02 | N20 | C21 | H211 | 58.6° | 35.0° |
| O01 | C02 | N20 | C21 | 2.4° | 0.0° |
| O01 | C02 | N20 | H201 | 177.6° | 180.0° |
| N20 | C21 | C22 | C30 | 120.6° | 120.0° |
| N20 | C21 | C22 | H211 | 115.2° | 120.0° |
| N20 | C21 | C22 | C29 | 115.0° | 155.0° |
| N20 | C21 | C30 | H211 | 117.5° | 120.0° |
| N20 | C21 | C30 | H302 | 180.0° | 60.0° |
| N20 | C21 | C30 | H303 | 60.0° | 179.9° |
| N20 | C21 | C30 | H301 | 60.0° | 60.0° |
| C21 | C22 | C29 | C25 | 179.1° | 180.0° |
| C22 | C21 | C30 | H211 | 124.3° | 120.0° |
| C22 | C21 | C30 | H302 | 61.9° | 180.0° |
| C22 | C21 | C30 | H303 | 58.2° | 60.0° |
| C22 | C21 | C30 | H301 | 178.2° | 60.0° |
| C21 | C22 | C29 | H291 | 0.9° | 0.1° |
| C22 | C21 | N20 | H201 | 6.4° | 25.0° |
| C22 | C29 | C25 | C26 | 179.7° | 179.8° |
| C22 | C29 | C25 | H291 | 180.0° | 179.9° |
| C29 | C22 | C21 | C30 | 124.5° | 85.0° |
| C29 | C22 | C21 | H211 | 0.2° | 35.0° |
| C26 | C25 | N24 | H241 | 0.7° | 0.1° |
| C26 | C25 | C29 | H291 | 0.3° | 0.3° |
| C25 | C26 | N27 | H271 | 179.3° | 0.0° |
| C25 | C26 | N27 | H272 | 0.7° | 180.0° |
| C29 | C25 | C26 | N27 | 3.0° | 180.0° |
| C29 | C25 | N24 | H241 | 179.4° | 180.0° |
| C21 | C30 | H302 | H303 | 120.0° | 120.0° |
| C21 | C30 | H302 | H301 | 120.0° | 120.0° |
| C21 | C30 | H303 | H301 | 120.0° | 119.9° |
| C30 | C21 | N20 | H201 | 121.3° | 95.0° |
| C26 | N27 | H271 | H272 | 180.0° | 180.0° |
| H111 | C11 | C12 | H121 | 0.4° | 0.1° |
| H191 | C19 | H193 | H192 | 120.0° | 120.0° |
| H211 | C21 | C30 | H302 | 62.5° | 60.0° |
| H211 | C21 | C30 | H303 | 177.5° | 60.1° |
| H211 | C21 | C30 | H301 | 57.5° | 180.0° |
| H211 | C21 | N20 | H201 | 121.5° | 145.0° |
| H302 | C30 | H303 | H301 | 120.0° | 120.0° |
| H051 | C05 | N04 | H041 | 1.3° | 0.1° |
