I6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| N04 | C03 | doub | 1.33Å | 1.35Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.35Å | |
| N07 | C05 | doub | 1.32Å | 1.34Å | Aromatic |
| C08 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| N09 | C08 | sing | 1.39Å | 1.34Å | |
| C10 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.39Å | |
| C12 | O11 | sing | 1.43Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C16 | O15 | sing | 1.36Å | 1.39Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| F25 | C24 | sing | 1.40Å | 1.39Å | |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C27 | C23 | sing | 1.51Å | 1.58Å | |
| O28 | C27 | doub | 1.21Å | 1.24Å | |
| O29 | C27 | sing | 1.34Å | 1.25Å | |
| C03 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å | |
| O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.9° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.1° | 109.5° |
| C01 | C02 | H022 | 109.1° | 109.5° |
| C02 | C03 | N04 | 118.2° | 120.4° |
| C02 | C03 | C10 | 121.5° | 120.4° |
| C03 | C02 | H021 | 109.1° | 109.5° |
| C03 | C02 | H022 | 109.1° | 109.5° |
| C03 | N04 | C05 | 118.7° | 120.9° |
| N04 | C03 | C10 | 120.3° | 119.3° |
| N04 | C05 | N06 | 118.6° | 119.1° |
| N04 | C05 | N07 | 124.8° | 121.7° |
| N06 | C05 | N07 | 116.6° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.1° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 116.8° | 120.7° |
| N07 | C08 | N09 | 118.9° | 120.5° |
| N07 | C08 | C10 | 121.9° | 119.0° |
| N09 | C08 | C10 | 119.2° | 120.5° |
| C08 | N09 | H091 | 109.5° | 120.1° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | C10 | O11 | 118.7° | 120.8° |
| C08 | C10 | C03 | 117.6° | 118.4° |
| C10 | O11 | C12 | 114.0° | 117.0° |
| O11 | C10 | C03 | 123.7° | 120.8° |
| O11 | C12 | C13 | 106.4° | 109.5° |
| O11 | C12 | H121 | 110.2° | 109.5° |
| O11 | C12 | H122 | 110.3° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.4° |
| C12 | C13 | H131 | 109.3° | 109.5° |
| C12 | C13 | H132 | 109.3° | 109.4° |
| C13 | C12 | H121 | 110.2° | 109.4° |
| C13 | C12 | H122 | 110.2° | 109.5° |
| C13 | C14 | O15 | 105.3° | 109.4° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C14 | C13 | H132 | 109.3° | 109.5° |
| C13 | C14 | H142 | 110.5° | 109.5° |
| C13 | C14 | H141 | 110.5° | 109.5° |
| C14 | O15 | C16 | 122.9° | 117.0° |
| O15 | C14 | H142 | 110.5° | 109.5° |
| O15 | C14 | H141 | 110.5° | 109.5° |
| O15 | C16 | C17 | 122.2° | 120.1° |
| O15 | C16 | C21 | 117.1° | 120.1° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C17 | C16 | C21 | 120.7° | 119.8° |
| C16 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | H181 | 119.5° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C19 | C18 | H181 | 119.6° | 120.0° |
| C18 | C19 | H191 | 120.2° | 119.9° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C19 | C20 | H201 | 119.5° | 120.0° |
| C20 | C19 | H191 | 120.2° | 119.9° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | C16 | 118.8° | 120.0° |
| C21 | C20 | H201 | 119.6° | 120.0° |
| C21 | C22 | C23 | 105.9° | 109.5° |
| C22 | C21 | C16 | 121.2° | 120.0° |
| C21 | C22 | H221 | 110.4° | 109.4° |
| C21 | C22 | H222 | 110.3° | 109.5° |
| C22 | C23 | C24 | 113.0° | 109.5° |
| C22 | C23 | C27 | 110.4° | 109.5° |
| C23 | C22 | H221 | 110.4° | 109.5° |
| C23 | C22 | H222 | 110.4° | 109.5° |
| C22 | C23 | H231 | 106.6° | 109.5° |
| F25 | C24 | F26 | 108.0° | 109.4° |
| F25 | C24 | C23 | 109.2° | 109.5° |
| F25 | C24 | H241 | 109.8° | 109.5° |
| F26 | C24 | C23 | 111.2° | 109.5° |
| F26 | C24 | H241 | 110.1° | 109.4° |
| C24 | C23 | C27 | 113.0° | 109.4° |
| C23 | C24 | H241 | 108.5° | 109.5° |
| C24 | C23 | H231 | 107.2° | 109.5° |
| C23 | C27 | O28 | 115.7° | 120.0° |
| C23 | C27 | O29 | 111.8° | 120.0° |
| C27 | C23 | H231 | 106.2° | 109.5° |
| O28 | C27 | O29 | 132.5° | 120.0° |
| C27 | O29 | H1 | 109.5° | 117.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H062 | N06 | H061 | 109.4° | 119.9° |
| H091 | N09 | H092 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.2° | 120.0° |
| C01 | C02 | C03 | H022 | 120.2° | 120.0° |
| C01 | C02 | C03 | N04 | 65.0° | 88.9° |
| C01 | C02 | C03 | C10 | 116.5° | 91.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | C02 | H021 | H022 | 119.4° | 120.0° |
| C02 | C03 | N04 | C10 | 178.5° | 179.9° |
| C02 | C03 | N04 | C05 | 179.3° | 180.0° |
| C02 | C03 | C10 | C08 | 179.1° | 180.0° |
| C02 | C03 | C10 | O11 | 0.4° | 0.3° |
| C03 | C02 | C01 | H013 | 180.0° | 175.6° |
| C03 | C02 | C01 | H011 | 60.0° | 55.6° |
| C03 | C02 | C01 | H012 | 60.0° | 64.4° |
| C03 | C02 | H021 | H022 | 119.3° | 120.0° |
| C03 | N04 | C05 | N06 | 179.0° | 180.0° |
| C03 | N04 | C05 | N07 | 0.7° | 0.0° |
| N04 | C03 | C10 | C08 | 0.7° | 0.0° |
| N04 | C03 | C10 | O11 | 178.8° | 179.7° |
| N04 | C03 | C02 | H021 | 55.2° | 31.2° |
| N04 | C03 | C02 | H022 | 174.7° | 151.1° |
| N04 | C05 | N06 | N07 | 179.7° | 180.0° |
| N04 | C05 | N07 | C08 | 0.4° | 0.0° |
| C05 | N04 | C03 | C10 | 0.8° | 0.0° |
| N04 | C05 | N06 | H062 | 0.0° | 0.0° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.2° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 180.0° |
| C05 | N07 | C08 | N09 | 179.8° | 180.0° |
| C05 | N07 | C08 | C10 | 0.3° | 0.0° |
| N07 | C05 | N06 | H062 | 179.7° | 180.0° |
| N07 | C05 | N06 | H061 | 60.3° | 0.0° |
| N07 | C08 | N09 | C10 | 179.5° | 179.9° |
| N07 | C08 | C10 | O11 | 179.1° | 179.7° |
| N07 | C08 | C10 | C03 | 0.4° | 0.0° |
| N07 | C08 | N09 | H091 | 0.0° | 180.0° |
| N07 | C08 | N09 | H092 | 120.0° | 0.0° |
| N09 | C08 | C10 | O11 | 0.4° | 0.2° |
| N09 | C08 | C10 | C03 | 179.9° | 179.9° |
| C08 | N09 | H091 | H092 | 120.0° | 180.0° |
| C08 | C10 | O11 | C03 | 179.5° | 179.7° |
| C08 | C10 | O11 | C12 | 88.7° | 86.3° |
| C10 | C08 | N09 | H091 | 179.5° | 0.0° |
| C10 | C08 | N09 | H092 | 59.5° | 180.0° |
| C10 | O11 | C12 | C13 | 161.1° | 175.3° |
| C10 | O11 | C12 | H121 | 79.3° | 55.3° |
| C10 | O11 | C12 | H122 | 41.6° | 64.7° |
| O11 | C12 | C13 | H121 | 119.5° | 120.0° |
| O11 | C12 | C13 | H122 | 119.5° | 120.1° |
| O11 | C12 | C13 | C14 | 55.6° | 180.0° |
| C12 | O11 | C10 | C03 | 91.8° | 93.4° |
| O11 | C12 | C13 | H131 | 175.7° | 60.0° |
| O11 | C12 | C13 | H132 | 64.5° | 60.1° |
| O11 | C12 | H121 | H122 | 121.4° | 120.0° |
| C12 | C13 | C14 | H131 | 120.1° | 120.0° |
| C12 | C13 | C14 | H132 | 120.1° | 119.9° |
| C12 | C13 | C14 | O15 | 63.9° | 180.0° |
| C12 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | C12 | H121 | H122 | 121.4° | 120.0° |
| C12 | C13 | C14 | H142 | 176.8° | 60.0° |
| C12 | C13 | C14 | H141 | 55.4° | 60.0° |
| C13 | C14 | O15 | H142 | 119.3° | 120.0° |
| C13 | C14 | O15 | H141 | 119.4° | 120.0° |
| C13 | C14 | O15 | C16 | 179.1° | 180.0° |
| C14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C14 | C13 | C12 | H121 | 63.9° | 60.0° |
| C14 | C13 | C12 | H122 | 175.2° | 59.9° |
| C13 | C14 | H142 | H141 | 122.0° | 120.0° |
| C14 | O15 | C16 | C17 | 17.5° | 0.0° |
| C14 | O15 | C16 | C21 | 161.6° | 180.0° |
| O15 | C14 | C13 | H131 | 56.2° | 60.0° |
| O15 | C14 | C13 | H132 | 176.0° | 60.1° |
| O15 | C14 | H142 | H141 | 121.9° | 120.0° |
| O15 | C16 | C17 | C21 | 179.1° | 180.0° |
| O15 | C16 | C17 | C18 | 179.8° | 179.7° |
| O15 | C16 | C21 | C20 | 179.3° | 179.4° |
| O15 | C16 | C21 | C22 | 1.7° | 0.0° |
| O15 | C16 | C17 | H171 | 0.2° | 0.0° |
| C16 | O15 | C14 | H142 | 61.5° | 60.0° |
| C16 | O15 | C14 | H141 | 59.8° | 60.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C21 | C20 | 1.6° | 0.5° |
| C17 | C16 | C21 | C22 | 179.1° | 180.0° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | C21 | 1.1° | 0.3° |
| C17 | C18 | C19 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C19 | C18 | C17 | H171 | 179.7° | 179.7° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 178.8° | 180.0° |
| C19 | C20 | C21 | C16 | 1.3° | 0.6° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C20 | C21 | C22 | C16 | 177.5° | 179.4° |
| C20 | C21 | C22 | C23 | 101.5° | 95.0° |
| C20 | C21 | C22 | H221 | 17.9° | 25.0° |
| C20 | C21 | C22 | H222 | 139.0° | 145.0° |
| C21 | C20 | C19 | H191 | 179.5° | 180.0° |
| C21 | C22 | C23 | H221 | 119.4° | 120.0° |
| C21 | C22 | C23 | H222 | 119.4° | 120.0° |
| C21 | C22 | C23 | C24 | 121.6° | 65.1° |
| C21 | C22 | C23 | C27 | 110.8° | 175.0° |
| C22 | C21 | C20 | H201 | 1.1° | 0.3° |
| C21 | C22 | H221 | H222 | 121.6° | 120.0° |
| C21 | C22 | C23 | H231 | 4.1° | 55.0° |
| C22 | C23 | C24 | F25 | 156.5° | 54.9° |
| C22 | C23 | C24 | F26 | 84.4° | 65.0° |
| C22 | C23 | C24 | C27 | 126.2° | 120.0° |
| C22 | C23 | C24 | H231 | 117.1° | 120.1° |
| C22 | C23 | C27 | H231 | 115.2° | 120.0° |
| C22 | C23 | C27 | O28 | 1.4° | 0.1° |
| C22 | C23 | C27 | O29 | 178.7° | 180.0° |
| C23 | C22 | C21 | C16 | 76.0° | 84.5° |
| C23 | C22 | H221 | H222 | 121.7° | 120.0° |
| C22 | C23 | C24 | H241 | 36.8° | 175.0° |
| F25 | C24 | F26 | C23 | 119.8° | 120.0° |
| F25 | C24 | F26 | H241 | 120.0° | 120.0° |
| F25 | C24 | C23 | H241 | 119.7° | 120.1° |
| F25 | C24 | C23 | C27 | 30.3° | 65.0° |
| F25 | C24 | C23 | H231 | 86.4° | 175.0° |
| F26 | C24 | C23 | H241 | 121.2° | 120.0° |
| F26 | C24 | C23 | C27 | 149.4° | 175.0° |
| F26 | C24 | C23 | H231 | 32.7° | 55.0° |
| C24 | C23 | C27 | H231 | 117.3° | 120.0° |
| C24 | C23 | C27 | O28 | 129.0° | 120.0° |
| C24 | C23 | C27 | O29 | 51.1° | 60.1° |
| C24 | C23 | C22 | H221 | 119.0° | 175.0° |
| C24 | C23 | C22 | H222 | 2.1° | 55.0° |
| C23 | C27 | O28 | O29 | 179.8° | 179.9° |
| C27 | C23 | C22 | H221 | 8.6° | 55.0° |
| C27 | C23 | C22 | H222 | 129.7° | 65.0° |
| C27 | C23 | C24 | H241 | 89.4° | 55.1° |
| C23 | C27 | O29 | H1 | 179.8° | 180.0° |
| O28 | C27 | C23 | H231 | 113.7° | 120.0° |
| O28 | C27 | O29 | H1 | 0.0° | 0.0° |
| O29 | C27 | C23 | H231 | 66.1° | 60.0° |
| C10 | C03 | C02 | H021 | 123.3° | 148.9° |
| C10 | C03 | C02 | H022 | 3.8° | 28.9° |
| C21 | C16 | C17 | H171 | 178.9° | 180.0° |
| C16 | C21 | C20 | H201 | 178.7° | 179.7° |
| C16 | C21 | C22 | H221 | 164.6° | 155.5° |
| C16 | C21 | C22 | H222 | 43.5° | 35.5° |
| H131 | C13 | C12 | H121 | 56.2° | 60.0° |
| H131 | C13 | C12 | H122 | 64.7° | 179.9° |
| H131 | C13 | C14 | H142 | 63.1° | 180.0° |
| H131 | C13 | C14 | H141 | 175.5° | 60.0° |
| H132 | C13 | C12 | H121 | 176.0° | 180.0° |
| H132 | C13 | C12 | H122 | 55.1° | 60.0° |
| H132 | C13 | C14 | H142 | 56.7° | 59.9° |
| H132 | C13 | C14 | H141 | 64.6° | 180.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.3° |
| H201 | C20 | C19 | H191 | 0.5° | 0.2° |
| H221 | C22 | C23 | H231 | 123.5° | 65.0° |
| H222 | C22 | C23 | H231 | 115.4° | 175.0° |
| H241 | C24 | C23 | H231 | 153.9° | 64.9° |
| H013 | C01 | H011 | H012 | 119.9° | 120.0° |
| H013 | C01 | C02 | H021 | 59.8° | 55.5° |
| H013 | C01 | C02 | H022 | 59.8° | 64.4° |
| H011 | C01 | C02 | H021 | 60.2° | 64.4° |
| H011 | C01 | C02 | H022 | 179.8° | 175.6° |
| H012 | C01 | C02 | H021 | 179.8° | 175.6° |
| H012 | C01 | C02 | H022 | 60.2° | 55.6° |
| H181 | C18 | C19 | H191 | 0.0° | 0.3° |
