IJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | trip | 1.17Å | 1.18Å | |
| C03 | C02 | sing | 1.47Å | 1.56Å | |
| N04 | C03 | sing | 1.47Å | 1.49Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C06 | N04 | sing | 1.47Å | 1.50Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| N08 | C07 | doub | 1.29Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.34Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.35Å | |
| C12 | C10 | sing | 1.54Å | 1.31Å | |
| N13 | C12 | sing | 1.49Å | 1.63Å | |
| C14 | N13 | sing | 1.49Å | 1.32Å | |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| F23 | C22 | sing | 1.40Å | 1.38Å | |
| F24 | C22 | sing | 1.40Å | 1.40Å | |
| F25 | C22 | sing | 1.40Å | 1.38Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| N28 | C27 | sing | 1.48Å | 1.47Å | |
| O29 | N28 | doub | 1.22Å | 1.19Å | |
| O30 | N28 | doub | 1.22Å | 1.16Å | |
| C18 | C17 | sing | 1.48Å | 1.37Å | |
| N31 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| O32 | N31 | sing | 1.21Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.57Å | |
| C33 | C14 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.51Å | 1.64Å | |
| C34 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| S35 | C34 | sing | 1.76Å | 1.75Å | Aromatic |
| C07 | S35 | sing | 1.71Å | 1.74Å | Aromatic |
| C10 | C33 | sing | 1.54Å | 1.55Å | |
| C15 | O32 | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| 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 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | 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 | 179.8° | 180.0° |
| C02 | C01 | H011 | 180.0° | 180.0° |
| C02 | C03 | N04 | 110.3° | 109.4° |
| C02 | C03 | H032 | 109.3° | 109.5° |
| C02 | C03 | H031 | 109.3° | 109.5° |
| C03 | N04 | C05 | 110.2° | 111.0° |
| C03 | N04 | C06 | 111.1° | 111.0° |
| N04 | C03 | H032 | 109.2° | 109.5° |
| N04 | C03 | H031 | 109.3° | 109.5° |
| C05 | N04 | C06 | 109.4° | 111.0° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| N04 | C05 | H051 | 109.4° | 109.4° |
| N04 | C05 | H052 | 109.5° | 109.4° |
| N04 | C06 | C07 | 108.2° | 109.5° |
| N04 | C06 | H061 | 109.8° | 109.5° |
| N04 | C06 | H062 | 109.8° | 109.5° |
| C06 | C07 | N08 | 126.9° | 124.9° |
| C06 | C07 | S35 | 126.5° | 124.9° |
| C07 | C06 | H061 | 109.8° | 109.5° |
| C07 | C06 | H062 | 109.8° | 109.5° |
| C07 | N08 | C09 | 117.4° | 117.2° |
| N08 | C07 | S35 | 106.6° | 110.2° |
| N08 | C09 | C10 | 122.2° | 122.8° |
| N08 | C09 | C34 | 116.4° | 114.5° |
| O11 | C10 | C12 | 109.4° | 110.4° |
| O11 | C10 | C09 | 109.8° | 110.3° |
| O11 | C10 | C33 | 109.5° | 110.3° |
| C10 | O11 | H111 | 109.5° | 114.1° |
| C10 | C12 | N13 | 109.2° | 104.6° |
| C12 | C10 | C09 | 109.5° | 110.3° |
| C12 | C10 | C33 | 107.6° | 105.1° |
| C10 | C12 | H122 | 109.5° | 110.4° |
| C10 | C12 | H121 | 109.5° | 110.5° |
| C12 | N13 | C14 | 107.7° | 104.2° |
| N13 | C12 | H122 | 109.6° | 110.4° |
| N13 | C12 | H121 | 109.6° | 110.5° |
| C12 | N13 | H2 | 109.9° | 111.0° |
| N13 | C14 | C15 | 120.6° | 110.4° |
| N13 | C14 | C33 | 107.9° | 104.6° |
| N13 | C14 | H141 | 110.0° | 110.4° |
| C14 | N13 | H2 | 109.9° | 111.0° |
| C15 | N16 | C17 | 109.0° | 105.5° |
| N16 | C15 | C14 | 129.3° | 126.4° |
| N16 | C15 | O32 | 107.4° | 107.1° |
| N16 | C17 | C18 | 129.3° | 126.4° |
| N16 | C17 | N31 | 108.4° | 107.2° |
| C18 | C19 | C20 | 120.8° | 119.8° |
| C19 | C18 | C17 | 117.6° | 120.1° |
| C19 | C18 | C27 | 119.3° | 119.7° |
| C18 | C19 | H191 | 119.6° | 120.1° |
| C19 | C20 | C21 | 119.8° | 120.2° |
| C20 | C19 | H191 | 119.6° | 120.1° |
| C19 | C20 | H201 | 120.1° | 119.9° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C20 | C21 | C26 | 120.0° | 120.2° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| F23 | C22 | F24 | 109.9° | 109.5° |
| F23 | C22 | F25 | 108.8° | 109.5° |
| F23 | C22 | C21 | 110.2° | 109.5° |
| F24 | C22 | F25 | 109.5° | 109.5° |
| F24 | C22 | C21 | 109.6° | 109.4° |
| F25 | C22 | C21 | 108.7° | 109.5° |
| C22 | C21 | C26 | 119.5° | 119.9° |
| C21 | C26 | C27 | 120.5° | 120.1° |
| C21 | C26 | H261 | 119.7° | 119.9° |
| C26 | C27 | N28 | 118.9° | 120.0° |
| C26 | C27 | C18 | 119.6° | 119.9° |
| C27 | C26 | H261 | 119.7° | 120.0° |
| C27 | N28 | O29 | 119.5° | 120.0° |
| C27 | N28 | O30 | 120.6° | 119.9° |
| N28 | C27 | C18 | 121.5° | 120.1° |
| O29 | N28 | O30 | 119.9° | 120.1° |
| C18 | C17 | N31 | 122.3° | 126.4° |
| C17 | C18 | C27 | 123.0° | 120.2° |
| C17 | N31 | O32 | 107.6° | 110.1° |
| N31 | O32 | C15 | 107.6° | 110.0° |
| C15 | C14 | C33 | 104.0° | 110.4° |
| C14 | C15 | O32 | 123.2° | 126.4° |
| C15 | C14 | H141 | 106.6° | 110.4° |
| C14 | C33 | C10 | 104.7° | 105.0° |
| C33 | C14 | H141 | 106.8° | 110.5° |
| C14 | C33 | H332 | 110.7° | 110.3° |
| C14 | C33 | H331 | 110.7° | 110.3° |
| C10 | C09 | C34 | 121.4° | 122.7° |
| C09 | C10 | C33 | 111.1° | 110.3° |
| C09 | C34 | S35 | 104.7° | 107.9° |
| C09 | C34 | H341 | 127.7° | 126.1° |
| C34 | S35 | C07 | 94.9° | 90.3° |
| S35 | C34 | H341 | 127.7° | 126.0° |
| C10 | C33 | H332 | 110.6° | 110.4° |
| C10 | C33 | H331 | 110.7° | 110.3° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.4° | 110.3° |
| H332 | C33 | H331 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 23.6° | 170.0° |
| C01 | C02 | C03 | H032 | 143.7° | 50.0° |
| C01 | C02 | C03 | H031 | 96.5° | 70.0° |
| C02 | C03 | N04 | H032 | 120.1° | 120.0° |
| C02 | C03 | N04 | H031 | 120.1° | 120.0° |
| C02 | C03 | N04 | C05 | 58.0° | 66.0° |
| C02 | C03 | N04 | C06 | 63.5° | 170.0° |
| C03 | C02 | C01 | H011 | 31.4° | 132.4° |
| C02 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | N04 | C05 | C06 | 122.4° | 124.0° |
| C03 | N04 | C06 | C07 | 174.0° | 170.0° |
| N04 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | N04 | C05 | H053 | 180.0° | 176.1° |
| C03 | N04 | C05 | H051 | 60.0° | 56.0° |
| C03 | N04 | C05 | H052 | 60.0° | 64.0° |
| C03 | N04 | C06 | H061 | 66.1° | 49.9° |
| C03 | N04 | C06 | H062 | 54.2° | 70.0° |
| C05 | N04 | C06 | C07 | 64.1° | 66.0° |
| C05 | N04 | C03 | H032 | 178.1° | 54.0° |
| C05 | N04 | C03 | H031 | 62.2° | 174.0° |
| N04 | C05 | H053 | H051 | 120.0° | 120.0° |
| N04 | C05 | H053 | H052 | 120.0° | 119.9° |
| N04 | C05 | H051 | H052 | 120.0° | 119.9° |
| C05 | N04 | C06 | H061 | 55.7° | 174.0° |
| C05 | N04 | C06 | H062 | 176.1° | 54.0° |
| N04 | C06 | C07 | H061 | 119.8° | 120.0° |
| N04 | C06 | C07 | H062 | 119.8° | 120.0° |
| N04 | C06 | C07 | N08 | 128.6° | 90.2° |
| N04 | C06 | C07 | S35 | 51.3° | 90.0° |
| C06 | N04 | C03 | H032 | 56.7° | 70.1° |
| C06 | N04 | C03 | H031 | 176.4° | 50.0° |
| C06 | N04 | C05 | H053 | 57.6° | 59.9° |
| C06 | N04 | C05 | H051 | 177.6° | 180.0° |
| C06 | N04 | C05 | H052 | 62.4° | 60.0° |
| N04 | C06 | H061 | H062 | 120.6° | 120.0° |
| C06 | C07 | N08 | S35 | 179.9° | 179.8° |
| C06 | C07 | N08 | C09 | 180.0° | 180.0° |
| C06 | C07 | S35 | C34 | 180.0° | 180.0° |
| C07 | C06 | H061 | H062 | 120.6° | 120.0° |
| C07 | N08 | C09 | C10 | 179.9° | 180.0° |
| C07 | N08 | C09 | C34 | 0.0° | 0.1° |
| N08 | C07 | S35 | C34 | 0.0° | 0.2° |
| N08 | C07 | C06 | H061 | 8.8° | 149.7° |
| N08 | C07 | C06 | H062 | 111.6° | 29.8° |
| N08 | C09 | C10 | O11 | 90.2° | 177.8° |
| N08 | C09 | C10 | C12 | 149.7° | 55.7° |
| N08 | C09 | C10 | C34 | 179.9° | 179.9° |
| N08 | C09 | C34 | S35 | 0.0° | 0.1° |
| C09 | N08 | C07 | S35 | 0.0° | 0.2° |
| N08 | C09 | C10 | C33 | 31.0° | 60.0° |
| N08 | C09 | C34 | H341 | 180.0° | 179.9° |
| O11 | C10 | C12 | C09 | 120.3° | 122.1° |
| O11 | C10 | C12 | C33 | 118.8° | 119.0° |
| O11 | C10 | C12 | N13 | 111.7° | 95.2° |
| O11 | C10 | C33 | C14 | 104.0° | 119.0° |
| O11 | C10 | C09 | C33 | 121.2° | 122.2° |
| O11 | C10 | C09 | C34 | 89.6° | 2.1° |
| O11 | C10 | C12 | H122 | 128.3° | 146.1° |
| O11 | C10 | C12 | H121 | 8.3° | 23.8° |
| O11 | C10 | C33 | H332 | 136.8° | 122.2° |
| O11 | C10 | C33 | H331 | 15.3° | 0.1° |
| C10 | C12 | N13 | H122 | 120.0° | 118.8° |
| C10 | C12 | N13 | H121 | 119.9° | 118.9° |
| C10 | C12 | N13 | C14 | 4.4° | 39.4° |
| C12 | C10 | C33 | C14 | 14.8° | 0.0° |
| C12 | C10 | C09 | C33 | 118.7° | 115.7° |
| C12 | C10 | C09 | C34 | 30.4° | 124.2° |
| C10 | C12 | H122 | H121 | 120.1° | 122.4° |
| C12 | C10 | C33 | H332 | 104.4° | 118.9° |
| C12 | C10 | C33 | H331 | 134.0° | 118.8° |
| C10 | C12 | N13 | H2 | 115.3° | 159.0° |
| C12 | C10 | O11 | H111 | 180.0° | 62.9° |
| C12 | N13 | C14 | H2 | 119.7° | 119.6° |
| C12 | N13 | C14 | C15 | 105.5° | 158.2° |
| C12 | N13 | C14 | C33 | 13.7° | 39.4° |
| N13 | C12 | C10 | C09 | 128.0° | 142.7° |
| N13 | C12 | C10 | C33 | 7.1° | 23.8° |
| C12 | N13 | C14 | H141 | 129.8° | 79.4° |
| N13 | C12 | H122 | H121 | 120.2° | 122.5° |
| N13 | C14 | C15 | N16 | 176.1° | 136.1° |
| N13 | C14 | C15 | C33 | 121.1° | 115.2° |
| N13 | C14 | C15 | H141 | 126.2° | 122.4° |
| N13 | C14 | C33 | H141 | 118.2° | 118.8° |
| N13 | C14 | C33 | C10 | 17.8° | 23.8° |
| N13 | C14 | C15 | O32 | 6.5° | 43.5° |
| C14 | N13 | C12 | H122 | 124.4° | 79.3° |
| C14 | N13 | C12 | H121 | 115.6° | 158.3° |
| N13 | C14 | C33 | H332 | 101.4° | 142.7° |
| N13 | C14 | C33 | H331 | 137.0° | 95.0° |
| C15 | N16 | C17 | C18 | 179.0° | 180.0° |
| C15 | N16 | C17 | N31 | 0.3° | 0.2° |
| N16 | C15 | O32 | N31 | 0.8° | 0.3° |
| N16 | C15 | C14 | O32 | 177.3° | 179.6° |
| N16 | C15 | C14 | C33 | 55.1° | 108.7° |
| N16 | C15 | C14 | H141 | 57.6° | 13.8° |
| N16 | C17 | C18 | C19 | 160.0° | 57.0° |
| N16 | C17 | C18 | N31 | 179.1° | 179.7° |
| N16 | C17 | N31 | O32 | 0.3° | 0.0° |
| C17 | N16 | C15 | C14 | 178.3° | 180.0° |
| C17 | N16 | C15 | O32 | 0.7° | 0.3° |
| N16 | C17 | C18 | C27 | 21.4° | 122.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C18 | C27 | C26 | 0.8° | 0.6° |
| C19 | C18 | C27 | N28 | 179.9° | 179.7° |
| C19 | C18 | C17 | C27 | 178.6° | 179.7° |
| C19 | C18 | C17 | N31 | 20.9° | 123.3° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.6° | 180.0° |
| C19 | C20 | C21 | C26 | 0.2° | 0.0° |
| C20 | C19 | C18 | C17 | 179.5° | 180.0° |
| C20 | C19 | C18 | C27 | 0.8° | 0.3° |
| C20 | C21 | C22 | F23 | 13.9° | 0.0° |
| C20 | C21 | C22 | F24 | 135.0° | 120.0° |
| C20 | C21 | C22 | F25 | 105.3° | 120.0° |
| C20 | C21 | C22 | C26 | 179.8° | 180.0° |
| C20 | C21 | C26 | C27 | 0.1° | 0.3° |
| C21 | C20 | C19 | H191 | 179.5° | 179.9° |
| C20 | C21 | C26 | H261 | 179.9° | 180.0° |
| F23 | C22 | F24 | F25 | 119.5° | 120.0° |
| F23 | C22 | F24 | C21 | 121.3° | 120.0° |
| F23 | C22 | F25 | C21 | 120.1° | 120.0° |
| F23 | C22 | C21 | C26 | 166.3° | 180.0° |
| F24 | C22 | F25 | C21 | 119.7° | 120.0° |
| F24 | C22 | C21 | C26 | 45.2° | 60.0° |
| F25 | C22 | C21 | C26 | 74.5° | 60.0° |
| C22 | C21 | C26 | C27 | 179.7° | 179.7° |
| C22 | C21 | C20 | H201 | 0.4° | 0.0° |
| C22 | C21 | C26 | H261 | 0.3° | 0.1° |
| C21 | C26 | C27 | H261 | 180.0° | 179.7° |
| C21 | C26 | C27 | N28 | 179.6° | 179.7° |
| C21 | C26 | C27 | C18 | 0.4° | 0.6° |
| C26 | C21 | C20 | H201 | 179.8° | 180.0° |
| C26 | C27 | N28 | C18 | 179.2° | 179.7° |
| C26 | C27 | N28 | O29 | 63.5° | 6.5° |
| C26 | C27 | N28 | O30 | 117.0° | 173.5° |
| C26 | C27 | C18 | C17 | 179.4° | 179.7° |
| C27 | N28 | O29 | O30 | 179.5° | 180.0° |
| N28 | C27 | C18 | C17 | 1.5° | 0.0° |
| N28 | C27 | C26 | H261 | 0.4° | 0.1° |
| O29 | N28 | C27 | C18 | 115.6° | 173.2° |
| O30 | N28 | C27 | C18 | 63.8° | 6.8° |
| C18 | C17 | N31 | O32 | 179.5° | 179.8° |
| C17 | C18 | C19 | H191 | 0.5° | 0.1° |
| C17 | N31 | O32 | C15 | 0.7° | 0.2° |
| N31 | C17 | C18 | C27 | 157.7° | 57.0° |
| N31 | O32 | C15 | C14 | 178.7° | 180.0° |
| C15 | C14 | C33 | H141 | 112.6° | 122.3° |
| C15 | C14 | C33 | C10 | 111.4° | 142.6° |
| C15 | C14 | C33 | H332 | 129.3° | 98.5° |
| C15 | C14 | C33 | H331 | 7.8° | 23.8° |
| C15 | C14 | N13 | H2 | 134.8° | 82.2° |
| C14 | C33 | C10 | C09 | 134.6° | 118.9° |
| C14 | C33 | C10 | H332 | 119.2° | 118.8° |
| C14 | C33 | C10 | H331 | 119.2° | 118.9° |
| C33 | C14 | C15 | O32 | 127.6° | 71.7° |
| C14 | C33 | H332 | H331 | 122.2° | 122.2° |
| C33 | C14 | N13 | H2 | 106.0° | 159.1° |
| C10 | C09 | C34 | S35 | 179.9° | 179.8° |
| C09 | C10 | C12 | H122 | 8.0° | 24.0° |
| C09 | C10 | C12 | H121 | 112.0° | 98.3° |
| C09 | C10 | C33 | H332 | 15.4° | 0.0° |
| C09 | C10 | C33 | H331 | 106.1° | 122.3° |
| C10 | C09 | C34 | H341 | 0.2° | 0.0° |
| C09 | C10 | O11 | H111 | 59.9° | 59.3° |
| C09 | C34 | S35 | H341 | 180.0° | 179.8° |
| C09 | C34 | S35 | C07 | 0.0° | 0.2° |
| C34 | C09 | C10 | C33 | 149.1° | 120.1° |
| S35 | C07 | C06 | H061 | 171.1° | 30.0° |
| S35 | C07 | C06 | H062 | 68.5° | 150.0° |
| C07 | S35 | C34 | H341 | 179.9° | 180.0° |
| C10 | C33 | C14 | H141 | 136.0° | 95.0° |
| C33 | C10 | C12 | H122 | 112.9° | 94.9° |
| C33 | C10 | C12 | H121 | 127.1° | 142.8° |
| C10 | C33 | H332 | H331 | 122.2° | 122.2° |
| C33 | C10 | O11 | H111 | 62.3° | 178.6° |
| O32 | C15 | C14 | H141 | 119.7° | 165.9° |
| C27 | C18 | C19 | H191 | 179.2° | 179.8° |
| C18 | C27 | C26 | H261 | 179.6° | 179.7° |
| H191 | C19 | C20 | H201 | 0.5° | 0.1° |
| H141 | C14 | C33 | H332 | 16.8° | 23.9° |
| H141 | C14 | C33 | H331 | 104.8° | 146.1° |
| H141 | C14 | N13 | H2 | 10.1° | 40.2° |
| H053 | C05 | H051 | H052 | 120.0° | 120.1° |
| H122 | C12 | N13 | H2 | 4.7° | 40.3° |
| H121 | C12 | N13 | H2 | 124.8° | 82.1° |
