HIK
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 | 1.51Å | |
| N04 | C03 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.35Å | |
| N07 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| N09 | C08 | sing | 1.39Å | 1.35Å | |
| C10 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.40Å | |
| C12 | O11 | sing | 1.43Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C16 | O15 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| O21 | C20 | sing | 1.43Å | 1.45Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C22 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| N25 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| C03 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N25 | sing | 1.32Å | 1.31Å | Aromatic |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.0° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 109.6° | 109.5° |
| C01 | C02 | H022 | 109.6° | 109.5° |
| C02 | C03 | N04 | 115.3° | 120.4° |
| C02 | C03 | C10 | 122.6° | 120.4° |
| C03 | C02 | H021 | 109.6° | 109.5° |
| C03 | C02 | H022 | 109.6° | 109.4° |
| C03 | N04 | C05 | 117.8° | 120.9° |
| N04 | C03 | C10 | 122.1° | 119.2° |
| N04 | C05 | N06 | 118.1° | 119.1° |
| N04 | C05 | N07 | 124.1° | 121.8° |
| N06 | C05 | N07 | 117.7° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.1° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 118.8° | 120.7° |
| N07 | C08 | N09 | 118.1° | 120.5° |
| N07 | C08 | C10 | 120.5° | 119.0° |
| N09 | C08 | C10 | 121.4° | 120.5° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.4° | 120.0° |
| C08 | C10 | O11 | 119.4° | 120.8° |
| C08 | C10 | C03 | 116.7° | 118.4° |
| C10 | O11 | C12 | 118.9° | 117.0° |
| O11 | C10 | C03 | 123.9° | 120.8° |
| O11 | C12 | C13 | 109.6° | 109.5° |
| O11 | C12 | H122 | 109.5° | 109.5° |
| O11 | C12 | H121 | 109.4° | 109.5° |
| C12 | C13 | C14 | 110.0° | 109.5° |
| C12 | C13 | H132 | 109.3° | 109.5° |
| C12 | C13 | H131 | 109.4° | 109.4° |
| C13 | C12 | H122 | 109.4° | 109.4° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C14 | O15 | 107.2° | 109.5° |
| C13 | C14 | H142 | 110.1° | 109.4° |
| C13 | C14 | H141 | 110.0° | 109.4° |
| C14 | C13 | H132 | 109.4° | 109.4° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C14 | O15 | C16 | 120.3° | 117.0° |
| O15 | C14 | H142 | 110.0° | 109.5° |
| O15 | C14 | H141 | 110.1° | 109.5° |
| O15 | C16 | C17 | 116.2° | 119.7° |
| O15 | C16 | N25 | 119.3° | 119.7° |
| C16 | C17 | C18 | 118.6° | 120.4° |
| C16 | C17 | C22 | 116.1° | 119.1° |
| C17 | C16 | N25 | 124.4° | 120.6° |
| C18 | C19 | C20 | 110.6° | 109.4° |
| C19 | C18 | C17 | 114.8° | 109.4° |
| C19 | C18 | H182 | 108.1° | 109.5° |
| C19 | C18 | H181 | 108.1° | 109.5° |
| C18 | C19 | H192 | 109.2° | 109.5° |
| C18 | C19 | H191 | 109.2° | 109.5° |
| C19 | C20 | O21 | 106.0° | 109.5° |
| C20 | C19 | H192 | 109.2° | 109.5° |
| C20 | C19 | H191 | 109.2° | 109.5° |
| C19 | C20 | H202 | 110.4° | 109.4° |
| C19 | C20 | H201 | 110.3° | 109.5° |
| O21 | C20 | H202 | 110.3° | 109.5° |
| O21 | C20 | H201 | 110.3° | 109.5° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C18 | C17 | C22 | 125.3° | 120.4° |
| C17 | C18 | H182 | 108.1° | 109.4° |
| C17 | C18 | H181 | 108.1° | 109.4° |
| C17 | C22 | C23 | 120.2° | 118.5° |
| C17 | C22 | H221 | 119.9° | 120.7° |
| C22 | C23 | C24 | 118.8° | 119.3° |
| C23 | C22 | H221 | 119.9° | 120.8° |
| C22 | C23 | H231 | 120.6° | 120.3° |
| C23 | C24 | N25 | 121.5° | 120.9° |
| C24 | C23 | H231 | 120.6° | 120.4° |
| C23 | C24 | H241 | 119.3° | 119.6° |
| C24 | N25 | C16 | 119.0° | 121.6° |
| N25 | C24 | H241 | 119.2° | 119.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H062 | N06 | H061 | 109.4° | 119.9° |
| H092 | N09 | H091 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 119.9° | 120.0° |
| C01 | C02 | C03 | H022 | 119.9° | 120.0° |
| C01 | C02 | C03 | N04 | 67.4° | 86.6° |
| C01 | C02 | C03 | C10 | 111.5° | 93.3° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 120.2° | 120.0° |
| C02 | C03 | N04 | C10 | 178.9° | 179.9° |
| C02 | C03 | N04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C10 | C08 | 179.7° | 179.9° |
| C02 | C03 | C10 | O11 | 1.6° | 0.2° |
| C03 | C02 | C01 | H012 | 180.0° | 57.3° |
| C03 | C02 | C01 | H011 | 60.0° | 62.7° |
| C03 | C02 | C01 | H013 | 60.0° | 177.3° |
| C03 | C02 | H021 | H022 | 120.2° | 119.9° |
| C03 | N04 | C05 | N06 | 180.0° | 179.9° |
| C03 | N04 | C05 | N07 | 0.6° | 0.0° |
| N04 | C03 | C10 | C08 | 0.8° | 0.1° |
| N04 | C03 | C10 | O11 | 179.5° | 179.7° |
| N04 | C03 | C02 | H021 | 52.5° | 153.4° |
| N04 | C03 | C02 | H022 | 172.7° | 33.5° |
| N04 | C05 | N06 | N07 | 179.5° | 180.0° |
| N04 | C05 | N07 | C08 | 0.7° | 0.0° |
| C05 | N04 | C03 | C10 | 0.6° | 0.1° |
| N04 | C05 | N06 | H062 | 0.0° | 0.0° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.9° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 180.0° |
| C05 | N07 | C08 | N09 | 179.8° | 180.0° |
| C05 | N07 | C08 | C10 | 0.8° | 0.0° |
| N07 | C05 | N06 | H062 | 179.5° | 180.0° |
| N07 | C05 | N06 | H061 | 60.5° | 0.0° |
| N07 | C08 | N09 | C10 | 179.4° | 180.0° |
| N07 | C08 | C10 | O11 | 179.7° | 179.8° |
| N07 | C08 | C10 | C03 | 0.9° | 0.0° |
| N07 | C08 | N09 | H092 | 0.0° | 180.0° |
| N07 | C08 | N09 | H091 | 120.0° | 0.0° |
| N09 | C08 | C10 | O11 | 1.0° | 0.3° |
| N09 | C08 | C10 | C03 | 179.8° | 180.0° |
| C08 | N09 | H092 | H091 | 120.0° | 180.0° |
| C08 | C10 | O11 | C03 | 178.7° | 179.8° |
| C08 | C10 | O11 | C12 | 83.1° | 85.3° |
| C10 | C08 | N09 | H092 | 179.4° | 0.0° |
| C10 | C08 | N09 | H091 | 60.6° | 180.0° |
| C10 | O11 | C12 | C13 | 179.9° | 177.2° |
| C10 | O11 | C12 | H122 | 59.9° | 57.3° |
| C10 | O11 | C12 | H121 | 60.1° | 62.7° |
| O11 | C12 | C13 | H122 | 120.0° | 120.0° |
| O11 | C12 | C13 | H121 | 120.0° | 120.1° |
| O11 | C12 | C13 | C14 | 51.1° | 180.0° |
| C12 | O11 | C10 | C03 | 98.2° | 95.0° |
| O11 | C12 | C13 | H132 | 171.2° | 60.0° |
| O11 | C12 | C13 | H131 | 69.0° | 60.0° |
| O11 | C12 | H122 | H121 | 120.0° | 120.1° |
| C12 | C13 | C14 | H132 | 120.1° | 120.0° |
| C12 | C13 | C14 | H131 | 120.1° | 120.0° |
| C12 | C13 | C14 | O15 | 64.7° | 180.0° |
| C12 | C13 | C14 | H142 | 175.6° | 60.0° |
| C12 | C13 | C14 | H141 | 54.9° | 60.0° |
| C12 | C13 | H132 | H131 | 119.8° | 120.0° |
| C13 | C12 | H122 | H121 | 120.0° | 119.9° |
| C13 | C14 | O15 | H142 | 119.7° | 120.0° |
| C13 | C14 | O15 | H141 | 119.6° | 120.0° |
| C13 | C14 | O15 | C16 | 174.4° | 180.0° |
| C13 | C14 | H142 | H141 | 121.0° | 120.0° |
| C14 | C13 | H132 | H131 | 119.8° | 120.0° |
| C14 | C13 | C12 | H122 | 68.9° | 60.0° |
| C14 | C13 | C12 | H121 | 171.1° | 59.9° |
| C14 | O15 | C16 | C17 | 172.2° | 179.7° |
| C14 | O15 | C16 | N25 | 7.3° | 0.1° |
| O15 | C14 | H142 | H141 | 121.1° | 120.0° |
| O15 | C14 | C13 | H132 | 55.3° | 60.0° |
| O15 | C14 | C13 | H131 | 175.2° | 60.0° |
| O15 | C16 | C17 | N25 | 179.5° | 179.7° |
| O15 | C16 | C17 | C18 | 0.8° | 0.1° |
| O15 | C16 | C17 | C22 | 179.6° | 180.0° |
| O15 | C16 | N25 | C24 | 179.5° | 179.7° |
| C16 | O15 | C14 | H142 | 65.9° | 60.0° |
| C16 | O15 | C14 | H141 | 54.8° | 60.1° |
| C16 | C17 | C18 | C19 | 72.8° | 85.0° |
| C16 | C17 | C18 | C22 | 179.5° | 179.9° |
| C16 | C17 | C22 | C23 | 0.1° | 0.0° |
| C17 | C16 | N25 | C24 | 0.0° | 0.5° |
| C16 | C17 | C18 | H182 | 47.9° | 155.0° |
| C16 | C17 | C18 | H181 | 166.4° | 35.0° |
| C16 | C17 | C22 | H221 | 179.9° | 180.0° |
| C18 | C19 | C20 | H192 | 120.2° | 120.0° |
| C18 | C19 | C20 | H191 | 120.2° | 120.0° |
| C18 | C19 | C20 | O21 | 84.2° | 180.0° |
| C19 | C18 | C17 | H182 | 120.8° | 120.0° |
| C19 | C18 | C17 | H181 | 120.8° | 120.0° |
| C19 | C18 | C17 | C22 | 106.7° | 95.0° |
| C19 | C18 | H182 | H181 | 117.5° | 120.1° |
| C18 | C19 | H192 | H191 | 119.5° | 120.0° |
| C18 | C19 | C20 | H202 | 156.3° | 60.0° |
| C18 | C19 | C20 | H201 | 35.2° | 59.9° |
| C19 | C20 | O21 | H202 | 119.5° | 119.9° |
| C19 | C20 | O21 | H201 | 119.4° | 120.0° |
| C20 | C19 | C18 | C17 | 62.7° | 180.0° |
| C20 | C19 | C18 | H182 | 176.5° | 60.1° |
| C20 | C19 | C18 | H181 | 58.1° | 60.0° |
| C20 | C19 | H192 | H191 | 119.5° | 120.0° |
| C19 | C20 | H202 | H201 | 121.6° | 120.0° |
| C19 | C20 | O21 | H211 | 180.0° | 179.9° |
| O21 | C20 | C19 | H192 | 35.9° | 60.0° |
| O21 | C20 | C19 | H191 | 155.6° | 60.0° |
| O21 | C20 | H202 | H201 | 121.6° | 120.1° |
| C18 | C17 | C22 | C23 | 179.6° | 179.9° |
| C18 | C17 | C16 | N25 | 179.7° | 179.8° |
| C17 | C18 | H182 | H181 | 117.6° | 120.0° |
| C17 | C18 | C19 | H192 | 177.2° | 60.0° |
| C17 | C18 | C19 | H191 | 57.5° | 60.0° |
| C18 | C17 | C22 | H221 | 0.4° | 0.0° |
| C17 | C22 | C23 | H221 | 180.0° | 180.0° |
| C17 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C17 | C16 | N25 | 0.1° | 0.3° |
| C22 | C17 | C18 | H182 | 132.5° | 25.0° |
| C22 | C17 | C18 | H181 | 14.1° | 144.9° |
| C17 | C22 | C23 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 0.1° | 0.2° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C23 | C24 | N25 | H241 | 180.0° | 179.8° |
| C23 | C24 | N25 | C16 | 0.1° | 0.5° |
| C24 | C23 | C22 | H221 | 180.0° | 180.0° |
| N25 | C24 | C23 | H231 | 179.9° | 179.8° |
| C10 | C03 | C02 | H021 | 128.6° | 26.7° |
| C10 | C03 | C02 | H022 | 8.4° | 146.7° |
| C16 | N25 | C24 | H241 | 179.9° | 179.7° |
| H142 | C14 | C13 | H132 | 64.3° | 60.0° |
| H142 | C14 | C13 | H131 | 55.5° | 180.0° |
| H141 | C14 | C13 | H132 | 175.0° | 180.0° |
| H141 | C14 | C13 | H131 | 65.2° | 60.0° |
| H132 | C13 | C12 | H122 | 51.2° | 180.0° |
| H132 | C13 | C12 | H121 | 68.8° | 60.1° |
| H131 | C13 | C12 | H122 | 171.0° | 60.0° |
| H131 | C13 | C12 | H121 | 51.0° | 179.9° |
| H182 | C18 | C19 | H192 | 56.4° | 180.0° |
| H182 | C18 | C19 | H191 | 63.3° | 59.9° |
| H181 | C18 | C19 | H192 | 62.1° | 60.0° |
| H181 | C18 | C19 | H191 | 178.3° | 180.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H012 | C01 | C02 | H021 | 60.1° | 62.7° |
| H012 | C01 | C02 | H022 | 60.0° | 177.3° |
| H011 | C01 | C02 | H021 | 59.9° | 177.3° |
| H011 | C01 | C02 | H022 | 179.9° | 57.2° |
| H013 | C01 | C02 | H021 | 179.9° | 57.3° |
| H013 | C01 | C02 | H022 | 59.9° | 62.7° |
| H192 | C19 | C20 | H202 | 83.5° | 180.0° |
| H192 | C19 | C20 | H201 | 155.4° | 60.0° |
| H191 | C19 | C20 | H202 | 36.1° | 60.0° |
| H191 | C19 | C20 | H201 | 85.0° | 179.9° |
| H202 | C20 | O21 | H211 | 60.5° | 60.0° |
| H201 | C20 | O21 | H211 | 60.5° | 60.0° |
| H221 | C22 | C23 | H231 | 0.0° | 0.0° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
