IKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | trip | 1.17Å | 1.19Å | |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| N04 | C03 | sing | 1.47Å | 1.48Å | |
| C05 | N04 | sing | 1.47Å | 1.48Å | |
| C06 | N04 | sing | 1.47Å | 1.50Å | |
| C07 | C06 | sing | 1.51Å | 1.54Å | |
| N08 | C07 | doub | 1.29Å | 1.34Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.41Å | |
| C12 | C10 | sing | 1.54Å | 1.59Å | |
| N13 | C12 | sing | 1.49Å | 1.31Å | |
| C14 | N13 | sing | 1.49Å | 1.59Å | |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.33Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| F23 | C22 | sing | 1.40Å | 1.35Å | |
| F24 | C22 | sing | 1.40Å | 1.35Å | |
| F25 | C22 | sing | 1.40Å | 1.37Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.41Å | |
| N28 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| O29 | N28 | sing | 1.21Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C30 | C14 | sing | 1.54Å | 1.37Å | |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C31 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| S32 | C31 | sing | 1.76Å | 1.76Å | Aromatic |
| C07 | S32 | sing | 1.71Å | 1.71Å | Aromatic |
| C10 | C30 | sing | 1.54Å | 1.53Å | |
| C15 | O29 | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | H011 | sing | 1.05Å | 1.06Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N13 | H2 | sing | 1.01Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 178.1° | 180.0° |
| C02 | C01 | H011 | 180.0° | 179.9° |
| C02 | C03 | N04 | 111.4° | 109.4° |
| C02 | C03 | H032 | 109.0° | 109.5° |
| C02 | C03 | H031 | 109.0° | 109.5° |
| C03 | N04 | C05 | 108.5° | 111.0° |
| C03 | N04 | C06 | 110.2° | 111.0° |
| N04 | C03 | H032 | 109.0° | 109.5° |
| N04 | C03 | H031 | 109.0° | 109.5° |
| C05 | N04 | C06 | 109.7° | 111.0° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| N04 | C05 | H051 | 109.5° | 109.4° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C06 | C07 | 107.9° | 109.5° |
| N04 | C06 | H061 | 109.9° | 109.5° |
| N04 | C06 | H062 | 109.8° | 109.4° |
| C06 | C07 | N08 | 126.0° | 124.9° |
| C06 | C07 | S32 | 125.4° | 124.9° |
| C07 | C06 | H061 | 109.9° | 109.5° |
| C07 | C06 | H062 | 109.9° | 109.5° |
| C07 | N08 | C09 | 117.8° | 117.1° |
| N08 | C07 | S32 | 108.7° | 110.2° |
| N08 | C09 | C10 | 121.6° | 122.7° |
| N08 | C09 | C31 | 113.8° | 114.5° |
| O11 | C10 | C12 | 111.2° | 110.4° |
| O11 | C10 | C09 | 108.7° | 110.3° |
| O11 | C10 | C30 | 106.8° | 110.3° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | N13 | 105.0° | 104.6° |
| C12 | C10 | C09 | 109.8° | 110.3° |
| C12 | C10 | C30 | 103.8° | 105.1° |
| C10 | C12 | H121 | 110.6° | 110.4° |
| C10 | C12 | H122 | 110.6° | 110.4° |
| C12 | N13 | C14 | 105.4° | 104.3° |
| N13 | C12 | H121 | 110.6° | 110.4° |
| N13 | C12 | H122 | 110.6° | 110.5° |
| C12 | N13 | H2 | 110.5° | 111.0° |
| N13 | C14 | C15 | 119.4° | 110.5° |
| N13 | C14 | C30 | 107.0° | 104.6° |
| N13 | C14 | H141 | 106.9° | 110.4° |
| C14 | N13 | H2 | 110.5° | 111.0° |
| C15 | N16 | C17 | 108.5° | 105.6° |
| N16 | C15 | C14 | 132.2° | 126.5° |
| N16 | C15 | O29 | 107.4° | 107.1° |
| N16 | C17 | C18 | 124.9° | 126.4° |
| N16 | C17 | N28 | 110.0° | 107.2° |
| C18 | C19 | C20 | 119.8° | 119.9° |
| C19 | C18 | C17 | 119.3° | 120.1° |
| C19 | C18 | C27 | 120.6° | 119.7° |
| C18 | C19 | H191 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.2° | 120.2° |
| C20 | C19 | H191 | 120.1° | 120.1° |
| C19 | C20 | H201 | 120.4° | 119.9° |
| C20 | C21 | C22 | 121.6° | 119.9° |
| C20 | C21 | C26 | 120.5° | 120.2° |
| C21 | C20 | H201 | 120.4° | 119.9° |
| F23 | C22 | F24 | 109.7° | 109.5° |
| F23 | C22 | F25 | 110.2° | 109.5° |
| F23 | C22 | C21 | 111.0° | 109.4° |
| F24 | C22 | F25 | 108.2° | 109.5° |
| F24 | C22 | C21 | 108.9° | 109.5° |
| F25 | C22 | C21 | 108.8° | 109.4° |
| C22 | C21 | C26 | 117.9° | 119.8° |
| C21 | C26 | C27 | 120.4° | 120.1° |
| C21 | C26 | H261 | 119.8° | 120.0° |
| C26 | C27 | C18 | 119.5° | 119.9° |
| C27 | C26 | H261 | 119.8° | 119.9° |
| C26 | C27 | H271 | 120.3° | 120.1° |
| C18 | C17 | N28 | 125.0° | 126.4° |
| C17 | C18 | C27 | 119.9° | 120.2° |
| C17 | N28 | O29 | 105.7° | 110.1° |
| N28 | O29 | C15 | 108.4° | 110.0° |
| C15 | C14 | C30 | 105.9° | 110.5° |
| C14 | C15 | O29 | 120.4° | 126.4° |
| C15 | C14 | H141 | 107.9° | 110.4° |
| C14 | C30 | C10 | 106.6° | 105.1° |
| C30 | C14 | H141 | 109.7° | 110.4° |
| C14 | C30 | H302 | 110.2° | 110.3° |
| C14 | C30 | H301 | 110.2° | 110.4° |
| C10 | C09 | C31 | 124.6° | 122.8° |
| C09 | C10 | C30 | 116.4° | 110.4° |
| C09 | C31 | S32 | 107.3° | 107.9° |
| C09 | C31 | H311 | 126.4° | 126.0° |
| C31 | S32 | C07 | 92.5° | 90.3° |
| S32 | C31 | H311 | 126.4° | 126.1° |
| C10 | C30 | H302 | 110.2° | 110.3° |
| C10 | C30 | H301 | 110.2° | 110.3° |
| C18 | C27 | H271 | 120.3° | 120.0° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 110.3° |
| H302 | C30 | H301 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 104.6° | 132.0° |
| C01 | C02 | C03 | H032 | 135.1° | 108.0° |
| C01 | C02 | C03 | H031 | 15.7° | 12.0° |
| C02 | C03 | N04 | H032 | 120.3° | 119.9° |
| C02 | C03 | N04 | H031 | 120.3° | 120.0° |
| C02 | C03 | N04 | C05 | 62.9° | 66.0° |
| C02 | C03 | N04 | C06 | 57.2° | 170.0° |
| C03 | C02 | C01 | H011 | 12.0° | 167.1° |
| C02 | C03 | H032 | H031 | 119.1° | 120.0° |
| C03 | N04 | C05 | C06 | 120.4° | 123.9° |
| C03 | N04 | C06 | C07 | 175.8° | 170.0° |
| N04 | C03 | H032 | H031 | 119.1° | 120.1° |
| C03 | N04 | C05 | H053 | 180.0° | 176.1° |
| C03 | N04 | C05 | H051 | 60.0° | 56.1° |
| C03 | N04 | C05 | H052 | 60.0° | 63.9° |
| C03 | N04 | C06 | H061 | 56.1° | 50.0° |
| C03 | N04 | C06 | H062 | 64.4° | 70.0° |
| C05 | N04 | C06 | C07 | 56.5° | 66.0° |
| C05 | N04 | C03 | H032 | 176.8° | 53.9° |
| C05 | N04 | C03 | H031 | 57.4° | 174.0° |
| N04 | C05 | H053 | H051 | 120.0° | 119.9° |
| N04 | C05 | H053 | H052 | 120.0° | 120.0° |
| N04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C05 | N04 | C06 | H061 | 63.2° | 173.9° |
| C05 | N04 | C06 | H062 | 176.3° | 54.0° |
| N04 | C06 | C07 | H061 | 119.7° | 120.0° |
| N04 | C06 | C07 | H062 | 119.7° | 119.9° |
| N04 | C06 | C07 | N08 | 108.9° | 90.3° |
| N04 | C06 | C07 | S32 | 70.1° | 90.1° |
| C06 | N04 | C03 | H032 | 63.1° | 70.1° |
| C06 | N04 | C03 | H031 | 177.5° | 50.0° |
| C06 | N04 | C05 | H053 | 59.6° | 60.0° |
| C06 | N04 | C05 | H051 | 179.6° | 179.9° |
| C06 | N04 | C05 | H052 | 60.4° | 60.0° |
| N04 | C06 | H061 | H062 | 120.7° | 119.9° |
| C06 | C07 | N08 | S32 | 179.2° | 179.7° |
| C06 | C07 | N08 | C09 | 179.5° | 180.0° |
| C06 | C07 | S32 | C31 | 179.8° | 180.0° |
| C07 | C06 | H061 | H062 | 120.8° | 120.1° |
| C07 | N08 | C09 | C10 | 179.3° | 180.0° |
| C07 | N08 | C09 | C31 | 1.5° | 0.1° |
| N08 | C07 | S32 | C31 | 0.6° | 0.3° |
| N08 | C07 | C06 | H061 | 10.8° | 149.7° |
| N08 | C07 | C06 | H062 | 131.3° | 29.7° |
| N08 | C09 | C10 | O11 | 60.5° | 177.8° |
| N08 | C09 | C10 | C12 | 177.6° | 55.6° |
| N08 | C09 | C10 | C31 | 177.5° | 179.9° |
| N08 | C09 | C31 | S32 | 0.9° | 0.1° |
| C09 | N08 | C07 | S32 | 1.3° | 0.3° |
| N08 | C09 | C10 | C30 | 60.1° | 60.0° |
| N08 | C09 | C31 | H311 | 179.1° | 180.0° |
| O11 | C10 | C12 | C09 | 120.4° | 122.1° |
| O11 | C10 | C12 | C30 | 114.5° | 118.9° |
| O11 | C10 | C12 | N13 | 140.1° | 95.1° |
| O11 | C10 | C30 | C14 | 121.5° | 119.0° |
| O11 | C10 | C09 | C30 | 120.6° | 122.2° |
| O11 | C10 | C09 | C31 | 117.1° | 2.1° |
| O11 | C10 | C12 | H121 | 100.7° | 146.1° |
| O11 | C10 | C12 | H122 | 20.7° | 23.8° |
| O11 | C10 | C30 | H302 | 118.9° | 0.1° |
| O11 | C10 | C30 | H301 | 1.9° | 122.1° |
| C10 | C12 | N13 | H121 | 119.3° | 118.8° |
| C10 | C12 | N13 | H122 | 119.3° | 118.8° |
| C10 | C12 | N13 | C14 | 34.2° | 39.5° |
| C12 | C10 | C30 | C14 | 3.8° | 0.0° |
| C12 | C10 | C09 | C30 | 117.5° | 115.7° |
| C12 | C10 | C09 | C31 | 4.9° | 124.2° |
| C10 | C12 | H121 | H122 | 122.1° | 122.4° |
| C12 | C10 | C30 | H302 | 123.4° | 118.9° |
| C12 | C10 | C30 | H301 | 115.7° | 118.9° |
| C10 | C12 | N13 | H2 | 85.2° | 159.0° |
| C12 | C10 | O11 | H111 | 180.0° | 62.9° |
| C12 | N13 | C14 | H2 | 119.3° | 119.6° |
| C12 | N13 | C14 | C15 | 86.4° | 158.4° |
| C12 | N13 | C14 | C30 | 33.6° | 39.5° |
| N13 | C12 | C10 | C09 | 99.5° | 142.8° |
| N13 | C12 | C10 | C30 | 25.6° | 23.8° |
| N13 | C12 | H121 | H122 | 122.1° | 122.4° |
| C12 | N13 | C14 | H141 | 151.1° | 79.3° |
| N13 | C14 | C15 | N16 | 155.8° | 136.2° |
| N13 | C14 | C15 | C30 | 120.5° | 115.3° |
| N13 | C14 | C15 | H141 | 122.1° | 122.4° |
| N13 | C14 | C30 | H141 | 115.6° | 118.8° |
| N13 | C14 | C30 | C10 | 15.3° | 23.8° |
| N13 | C14 | C15 | O29 | 26.2° | 43.5° |
| C14 | N13 | C12 | H121 | 153.5° | 79.3° |
| C14 | N13 | C12 | H122 | 85.1° | 158.3° |
| N13 | C14 | C30 | H302 | 104.2° | 95.0° |
| N13 | C14 | C30 | H301 | 134.9° | 142.7° |
| C15 | N16 | C17 | C18 | 178.3° | 180.0° |
| C15 | N16 | C17 | N28 | 1.6° | 0.1° |
| N16 | C15 | O29 | N28 | 0.0° | 0.2° |
| N16 | C15 | C14 | O29 | 177.9° | 179.7° |
| N16 | C15 | C14 | C30 | 35.3° | 108.6° |
| N16 | C15 | C14 | H141 | 82.1° | 13.8° |
| N16 | C17 | C18 | C19 | 148.9° | 0.3° |
| N16 | C17 | C18 | N28 | 176.2° | 179.9° |
| N16 | C17 | N28 | O29 | 1.5° | 0.0° |
| C17 | N16 | C15 | C14 | 179.1° | 179.9° |
| C17 | N16 | C15 | O29 | 1.0° | 0.2° |
| N16 | C17 | C18 | C27 | 27.6° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C18 | C27 | C26 | 1.8° | 0.5° |
| C19 | C18 | C17 | C27 | 176.5° | 179.7° |
| C19 | C18 | C17 | N28 | 27.3° | 179.6° |
| C18 | C19 | C20 | H201 | 179.3° | 180.0° |
| C19 | C18 | C27 | H271 | 178.2° | 179.8° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| C19 | C20 | C21 | C26 | 0.1° | 0.1° |
| C20 | C19 | C18 | C17 | 178.1° | 180.0° |
| C20 | C19 | C18 | C27 | 1.6° | 0.3° |
| C20 | C21 | C22 | F23 | 10.3° | 90.1° |
| C20 | C21 | C22 | F24 | 131.1° | 150.0° |
| C20 | C21 | C22 | F25 | 111.2° | 30.0° |
| C20 | C21 | C22 | C26 | 179.9° | 180.0° |
| C20 | C21 | C26 | C27 | 0.1° | 0.3° |
| C21 | C20 | C19 | H191 | 179.3° | 180.0° |
| C20 | C21 | C26 | H261 | 179.9° | 180.0° |
| F23 | C22 | F24 | F25 | 120.3° | 120.1° |
| F23 | C22 | F24 | C21 | 121.6° | 120.0° |
| F23 | C22 | F25 | C21 | 121.9° | 120.0° |
| F23 | C22 | C21 | C26 | 169.9° | 90.0° |
| F24 | C22 | F25 | C21 | 118.2° | 120.0° |
| F24 | C22 | C21 | C26 | 49.0° | 30.0° |
| F25 | C22 | C21 | C26 | 68.7° | 150.0° |
| C22 | C21 | C26 | C27 | 179.8° | 179.7° |
| C22 | C21 | C20 | H201 | 0.0° | 0.0° |
| C22 | C21 | C26 | H261 | 0.2° | 0.0° |
| C21 | C26 | C27 | H261 | 180.0° | 179.7° |
| C21 | C26 | C27 | C18 | 1.1° | 0.6° |
| C26 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C26 | C27 | H271 | 178.9° | 179.7° |
| C26 | C27 | C18 | C17 | 178.3° | 179.7° |
| C26 | C27 | C18 | H271 | 180.0° | 179.7° |
| C18 | C17 | N28 | O29 | 178.2° | 179.9° |
| C17 | C18 | C19 | H191 | 1.9° | 0.0° |
| C17 | C18 | C27 | H271 | 1.7° | 0.0° |
| C17 | N28 | O29 | C15 | 0.9° | 0.1° |
| N28 | C17 | C18 | C27 | 156.2° | 0.2° |
| N28 | O29 | C15 | C14 | 178.4° | 179.9° |
| C15 | C14 | C30 | H141 | 116.1° | 122.3° |
| C15 | C14 | C30 | C10 | 113.0° | 142.7° |
| C15 | C14 | C30 | H302 | 127.5° | 23.9° |
| C15 | C14 | C30 | H301 | 6.6° | 98.4° |
| C15 | C14 | N13 | H2 | 154.3° | 82.0° |
| C14 | C30 | C10 | C09 | 116.9° | 118.9° |
| C14 | C30 | C10 | H302 | 119.6° | 118.9° |
| C14 | C30 | C10 | H301 | 119.6° | 118.9° |
| C30 | C14 | C15 | O29 | 146.7° | 71.8° |
| C14 | C30 | H302 | H301 | 121.3° | 122.2° |
| C30 | C14 | N13 | H2 | 85.7° | 159.1° |
| C10 | C09 | C31 | S32 | 178.6° | 179.8° |
| C09 | C10 | C12 | H121 | 19.8° | 24.0° |
| C09 | C10 | C12 | H122 | 141.2° | 98.3° |
| C09 | C10 | C30 | H302 | 2.7° | 122.2° |
| C09 | C10 | C30 | H301 | 123.5° | 0.0° |
| C10 | C09 | C31 | H311 | 1.4° | 0.1° |
| C09 | C10 | O11 | H111 | 58.9° | 59.3° |
| C09 | C31 | S32 | H311 | 180.0° | 179.9° |
| C09 | C31 | S32 | C07 | 0.2° | 0.2° |
| C31 | C09 | C10 | C30 | 122.4° | 120.1° |
| S32 | C07 | C06 | H061 | 170.1° | 30.0° |
| S32 | C07 | C06 | H062 | 49.6° | 150.0° |
| C07 | S32 | C31 | H311 | 179.8° | 179.9° |
| C30 | C10 | C12 | H121 | 144.9° | 95.0° |
| C30 | C10 | C12 | H122 | 93.7° | 142.7° |
| C10 | C30 | C14 | H141 | 130.9° | 94.9° |
| C10 | C30 | H302 | H301 | 121.3° | 122.1° |
| C30 | C10 | O11 | H111 | 67.4° | 178.5° |
| O29 | C15 | C14 | H141 | 95.9° | 165.9° |
| C27 | C18 | C19 | H191 | 178.3° | 179.7° |
| C18 | C27 | C26 | H261 | 178.9° | 179.8° |
| H053 | C05 | H051 | H052 | 120.0° | 120.1° |
| H121 | C12 | N13 | H2 | 34.1° | 40.2° |
| H122 | C12 | N13 | H2 | 155.5° | 82.1° |
| H141 | C14 | C30 | H302 | 11.4° | 146.2° |
| H141 | C14 | C30 | H301 | 109.5° | 23.9° |
| H141 | C14 | N13 | H2 | 31.7° | 40.3° |
| H191 | C19 | C20 | H201 | 0.7° | 0.0° |
| H261 | C26 | C27 | H271 | 1.1° | 0.1° |
