XKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C16 | sing | 1.74Å | 1.71Å | |
| F15 | C14 | sing | 1.35Å | 1.31Å | |
| C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.30Å | |
| C18 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | N11 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| O06 | C05 | doub | 1.22Å | 1.23Å | |
| C09 | C08 | sing | 1.39Å | 1.43Å | Aromatic |
| C07 | C05 | sing | 1.47Å | 1.52Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.35Å | 1.45Å | |
| N04 | C03 | sing | 1.46Å | 1.44Å | |
| N01 | C02 | sing | 1.47Å | 1.17Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C03 | C21 | sing | 1.51Å | 1.60Å | |
| C21 | N22 | doub | 1.29Å | 1.33Å | Aromatic |
| C21 | S29 | sing | 1.71Å | 1.78Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.46Å | Aromatic |
| S29 | C26 | sing | 1.76Å | 1.76Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.56Å | |
| C23 | C26 | doub | 1.34Å | 1.39Å | Aromatic |
| C24 | O25 | sing | 1.43Å | 1.41Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| O28 | C27 | sing | 1.43Å | 1.40Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C16 | C14 | 122.1° | 119.9° |
| CL17 | C16 | C18 | 122.6° | 119.9° |
| F15 | C14 | C16 | 118.3° | 119.9° |
| F15 | C14 | C13 | 119.9° | 120.0° |
| C14 | C16 | C18 | 115.2° | 120.2° |
| C16 | C14 | C13 | 121.9° | 120.1° |
| C16 | C18 | F19 | 117.9° | 119.9° |
| C16 | C18 | C20 | 122.6° | 120.1° |
| C14 | C13 | C12 | 123.2° | 119.9° |
| C14 | C13 | H131 | 118.4° | 120.1° |
| F19 | C18 | C20 | 119.5° | 120.0° |
| C18 | C20 | C12 | 122.8° | 119.9° |
| C18 | C20 | H201 | 118.6° | 120.1° |
| C13 | C12 | C20 | 114.3° | 119.8° |
| C13 | C12 | C10 | 121.2° | 120.1° |
| C12 | C13 | H131 | 118.4° | 120.1° |
| C20 | C12 | C10 | 124.5° | 120.1° |
| C12 | C20 | H201 | 118.6° | 120.0° |
| C12 | C10 | N11 | 123.6° | 125.8° |
| C12 | C10 | C09 | 131.6° | 125.8° |
| N11 | C10 | C09 | 104.8° | 108.3° |
| C10 | N11 | C07 | 112.9° | 108.5° |
| C10 | N11 | H111 | 123.6° | 125.7° |
| C10 | C09 | C08 | 108.9° | 107.7° |
| C10 | C09 | H091 | 125.5° | 126.2° |
| N11 | C07 | C05 | 124.0° | 126.0° |
| N11 | C07 | C08 | 105.2° | 108.0° |
| C07 | N11 | H111 | 123.5° | 125.7° |
| O06 | C05 | C07 | 118.9° | 120.0° |
| O06 | C05 | N04 | 118.4° | 120.0° |
| C09 | C08 | C07 | 108.2° | 107.4° |
| C09 | C08 | H081 | 125.9° | 126.3° |
| C08 | C09 | H091 | 125.5° | 126.2° |
| C05 | C07 | C08 | 130.8° | 126.0° |
| C07 | C05 | N04 | 122.7° | 120.1° |
| C07 | C08 | H081 | 125.9° | 126.3° |
| C05 | N04 | C03 | 124.6° | 120.1° |
| C05 | N04 | H041 | 117.7° | 120.0° |
| N04 | C03 | C02 | 112.9° | 109.5° |
| N04 | C03 | C21 | 110.9° | 109.5° |
| N04 | C03 | H031 | 111.8° | 109.4° |
| C03 | N04 | H041 | 117.7° | 120.0° |
| N01 | C02 | C03 | 112.5° | 109.5° |
| N01 | C02 | H022 | 108.7° | 109.4° |
| N01 | C02 | H021 | 108.7° | 109.5° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | C03 | C21 | 100.6° | 109.5° |
| C03 | C02 | H022 | 108.7° | 109.4° |
| C03 | C02 | H021 | 108.7° | 109.5° |
| C02 | C03 | H031 | 110.4° | 109.4° |
| C03 | C21 | N22 | 133.6° | 125.0° |
| C03 | C21 | S29 | 115.4° | 124.9° |
| C21 | C03 | H031 | 109.6° | 109.5° |
| N22 | C21 | S29 | 111.0° | 110.1° |
| C21 | N22 | C23 | 113.7° | 117.1° |
| C21 | S29 | C26 | 92.5° | 90.3° |
| N22 | C23 | C24 | 122.8° | 122.8° |
| N22 | C23 | C26 | 113.4° | 114.5° |
| S29 | C26 | C23 | 109.3° | 107.9° |
| S29 | C26 | C27 | 117.5° | 126.1° |
| C24 | C23 | C26 | 123.8° | 122.7° |
| C23 | C24 | O25 | 113.0° | 109.5° |
| C23 | C24 | H242 | 108.6° | 109.4° |
| C23 | C24 | H241 | 108.6° | 109.5° |
| C23 | C26 | C27 | 133.2° | 126.0° |
| O25 | C24 | H242 | 108.6° | 109.5° |
| O25 | C24 | H241 | 108.6° | 109.5° |
| C24 | O25 | H251 | 109.5° | 114.0° |
| C26 | C27 | O28 | 110.7° | 109.5° |
| C26 | C27 | H272 | 109.2° | 109.5° |
| C26 | C27 | H271 | 109.2° | 109.5° |
| O28 | C27 | H272 | 109.2° | 109.4° |
| O28 | C27 | H271 | 109.2° | 109.5° |
| C27 | O28 | H281 | 109.5° | 114.0° |
| H242 | C24 | H241 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.4° | 109.5° |
| H011 | N01 | H012 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C16 | C14 | F15 | 0.1° | 0.0° |
| CL17 | C16 | C14 | C18 | 180.0° | 180.0° |
| CL17 | C16 | C14 | C13 | 179.7° | 180.0° |
| CL17 | C16 | C18 | F19 | 0.2° | 0.0° |
| CL17 | C16 | C18 | C20 | 179.5° | 179.7° |
| F15 | C14 | C16 | C13 | 179.6° | 179.9° |
| F15 | C14 | C16 | C18 | 179.9° | 180.0° |
| F15 | C14 | C13 | C12 | 179.8° | 180.0° |
| F15 | C14 | C13 | H131 | 0.2° | 0.2° |
| C14 | C16 | C18 | F19 | 179.8° | 180.0° |
| C14 | C16 | C18 | C20 | 0.5° | 0.3° |
| C16 | C14 | C13 | C12 | 0.2° | 0.1° |
| C16 | C14 | C13 | H131 | 179.8° | 179.7° |
| C18 | C16 | C14 | C13 | 0.3° | 0.0° |
| C16 | C18 | F19 | C20 | 179.3° | 179.7° |
| C16 | C18 | C20 | C12 | 0.6° | 0.5° |
| C16 | C18 | C20 | H201 | 179.4° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | C20 | 0.3° | 0.2° |
| C14 | C13 | C12 | C10 | 179.7° | 179.8° |
| F19 | C18 | C20 | C12 | 179.8° | 179.7° |
| F19 | C18 | C20 | H201 | 0.2° | 0.3° |
| C18 | C20 | C12 | C13 | 0.5° | 0.5° |
| C18 | C20 | C12 | H201 | 180.0° | 179.5° |
| C18 | C20 | C12 | C10 | 179.9° | 179.5° |
| C13 | C12 | C20 | C10 | 179.4° | 180.0° |
| C13 | C12 | C10 | N11 | 7.0° | 180.0° |
| C13 | C12 | C10 | C09 | 172.9° | 0.3° |
| C13 | C12 | C20 | H201 | 179.5° | 180.0° |
| C20 | C12 | C10 | N11 | 172.4° | 0.0° |
| C20 | C12 | C10 | C09 | 7.7° | 179.7° |
| C20 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C10 | N11 | C09 | 179.9° | 179.7° |
| C12 | C10 | N11 | C07 | 180.0° | 179.8° |
| C12 | C10 | C09 | C08 | 179.7° | 179.7° |
| C10 | C12 | C13 | H131 | 0.3° | 0.0° |
| C10 | C12 | C20 | H201 | 0.1° | 0.0° |
| C12 | C10 | C09 | H091 | 0.3° | 0.3° |
| C12 | C10 | N11 | H111 | 0.1° | 0.2° |
| C10 | N11 | C07 | H111 | 180.0° | 180.0° |
| N11 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | N11 | C07 | C05 | 179.9° | 179.9° |
| C10 | N11 | C07 | C08 | 0.2° | 0.0° |
| N11 | C10 | C09 | H091 | 179.6° | 180.0° |
| C09 | C10 | N11 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.5° | 0.0° |
| C10 | C09 | C08 | H081 | 179.5° | 180.0° |
| C09 | C10 | N11 | H111 | 179.9° | 180.0° |
| N11 | C07 | C05 | O06 | 45.6° | 180.0° |
| N11 | C07 | C08 | C09 | 0.4° | 0.0° |
| N11 | C07 | C05 | C08 | 179.9° | 179.9° |
| N11 | C07 | C05 | N04 | 133.5° | 0.0° |
| N11 | C07 | C08 | H081 | 179.6° | 180.0° |
| O06 | C05 | C07 | N04 | 179.1° | 180.0° |
| O06 | C05 | C07 | C08 | 134.3° | 0.1° |
| O06 | C05 | N04 | C03 | 0.8° | 0.0° |
| O06 | C05 | N04 | H041 | 179.2° | 179.9° |
| C09 | C08 | C07 | C05 | 179.7° | 179.9° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C07 | C05 | N04 | C03 | 178.3° | 180.0° |
| C05 | C07 | C08 | H081 | 0.3° | 0.1° |
| C07 | C05 | N04 | H041 | 1.7° | 0.0° |
| C05 | C07 | N11 | H111 | 0.1° | 0.1° |
| C08 | C07 | C05 | N04 | 46.6° | 179.9° |
| C07 | C08 | C09 | H091 | 179.5° | 180.0° |
| C08 | C07 | N11 | H111 | 179.8° | 180.0° |
| C05 | N04 | C03 | H041 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 165.8° | 84.9° |
| C05 | N04 | C03 | C21 | 82.2° | 155.0° |
| C05 | N04 | C03 | H031 | 40.5° | 35.0° |
| N04 | C03 | C02 | N01 | 90.3° | 54.9° |
| N04 | C03 | C02 | C21 | 118.3° | 120.1° |
| N04 | C03 | C02 | H031 | 126.1° | 119.9° |
| N04 | C03 | C21 | H031 | 123.9° | 120.0° |
| N04 | C03 | C21 | N22 | 139.0° | 134.9° |
| N04 | C03 | C21 | S29 | 43.3° | 45.3° |
| N04 | C03 | C02 | H022 | 149.2° | 65.0° |
| N04 | C03 | C02 | H021 | 30.1° | 175.0° |
| N01 | C02 | C03 | H022 | 120.4° | 119.9° |
| N01 | C02 | C03 | H021 | 120.5° | 120.1° |
| N01 | C02 | C03 | C21 | 151.4° | 175.0° |
| N01 | C02 | H022 | H021 | 118.6° | 120.0° |
| N01 | C02 | C03 | H031 | 35.7° | 65.0° |
| C02 | N01 | H011 | H012 | 120.0° | 124.0° |
| C02 | C03 | C21 | H031 | 116.3° | 120.0° |
| C02 | C03 | C21 | N22 | 101.2° | 105.0° |
| C02 | C03 | C21 | S29 | 76.4° | 74.8° |
| C03 | C02 | H022 | H021 | 118.6° | 120.0° |
| C03 | C02 | N01 | H011 | 180.0° | 55.9° |
| C03 | C02 | N01 | H012 | 60.0° | 179.9° |
| C02 | C03 | N04 | H041 | 14.2° | 95.0° |
| C03 | C21 | N22 | S29 | 177.7° | 179.9° |
| C03 | C21 | N22 | C23 | 179.2° | 179.7° |
| C03 | C21 | S29 | C26 | 179.4° | 179.8° |
| C21 | C03 | C02 | H022 | 31.0° | 55.1° |
| C21 | C03 | C02 | H021 | 88.1° | 64.9° |
| C21 | C03 | N04 | H041 | 97.8° | 25.1° |
| N22 | C21 | S29 | C26 | 1.3° | 0.1° |
| C21 | N22 | C23 | C24 | 179.7° | 180.0° |
| C21 | N22 | C23 | C26 | 1.0° | 0.1° |
| N22 | C21 | C03 | H031 | 15.1° | 14.9° |
| S29 | C21 | N22 | C23 | 1.5° | 0.1° |
| C21 | S29 | C26 | C23 | 0.7° | 0.1° |
| C21 | S29 | C26 | C27 | 179.2° | 179.9° |
| S29 | C21 | C03 | H031 | 167.3° | 165.2° |
| N22 | C23 | C26 | S29 | 0.0° | 0.0° |
| N22 | C23 | C24 | C26 | 179.3° | 180.0° |
| N22 | C23 | C24 | O25 | 124.3° | 90.0° |
| N22 | C23 | C26 | C27 | 179.9° | 180.0° |
| N22 | C23 | C24 | H242 | 115.1° | 30.1° |
| N22 | C23 | C24 | H241 | 3.8° | 150.0° |
| S29 | C26 | C23 | C24 | 179.3° | 180.0° |
| S29 | C26 | C23 | C27 | 179.8° | 180.0° |
| S29 | C26 | C27 | O28 | 95.1° | 90.0° |
| S29 | C26 | C27 | H272 | 144.7° | 30.0° |
| S29 | C26 | C27 | H271 | 25.1° | 150.0° |
| C23 | C24 | O25 | H242 | 120.5° | 120.0° |
| C23 | C24 | O25 | H241 | 120.5° | 120.0° |
| C24 | C23 | C26 | C27 | 0.8° | 0.0° |
| C23 | C24 | H242 | H241 | 118.4° | 119.9° |
| C23 | C24 | O25 | H251 | 180.0° | 180.0° |
| C26 | C23 | C24 | O25 | 55.0° | 90.0° |
| C23 | C26 | C27 | O28 | 84.7° | 90.1° |
| C26 | C23 | C24 | H242 | 65.6° | 150.0° |
| C26 | C23 | C24 | H241 | 175.5° | 30.0° |
| C23 | C26 | C27 | H272 | 35.5° | 150.0° |
| C23 | C26 | C27 | H271 | 155.1° | 30.0° |
| O25 | C24 | H242 | H241 | 118.4° | 120.1° |
| C26 | C27 | O28 | H272 | 120.2° | 119.9° |
| C26 | C27 | O28 | H271 | 120.2° | 120.1° |
| C26 | C27 | H272 | H271 | 119.4° | 120.0° |
| C26 | C27 | O28 | H281 | 180.0° | 180.0° |
| O28 | C27 | H272 | H271 | 119.4° | 120.0° |
| H242 | C24 | O25 | H251 | 59.5° | 60.0° |
| H241 | C24 | O25 | H251 | 59.5° | 60.0° |
| H022 | C02 | C03 | H031 | 84.7° | 175.1° |
| H022 | C02 | N01 | H011 | 59.5° | 64.0° |
| H022 | C02 | N01 | H012 | 60.5° | 60.0° |
| H021 | C02 | C03 | H031 | 156.2° | 55.0° |
| H021 | C02 | N01 | H011 | 59.6° | 176.0° |
| H021 | C02 | N01 | H012 | 179.6° | 60.0° |
| H031 | C03 | N04 | H041 | 139.5° | 145.1° |
| H081 | C08 | C09 | H091 | 0.5° | 0.0° |
| H272 | C27 | O28 | H281 | 59.8° | 60.1° |
| H271 | C27 | O28 | H281 | 59.8° | 59.9° |
