HI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| N04 | C03 | doub | 1.33Å | 1.35Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.36Å | |
| 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 | 1.40Å | 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 | 1.46Å | |
| C16 | O15 | sing | 1.36Å | 1.36Å | |
| N17 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.47Å | |
| C23 | C22 | doub | 1.33Å | 1.32Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| O25 | C24 | sing | 1.43Å | 1.45Å | |
| C03 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | 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 | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O25 | H251 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.7° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 109.4° | 109.4° |
| C01 | C02 | H022 | 109.4° | 109.5° |
| C02 | C03 | N04 | 116.2° | 120.4° |
| C02 | C03 | C10 | 121.5° | 120.4° |
| C03 | C02 | H021 | 109.4° | 109.4° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C03 | N04 | C05 | 117.8° | 121.0° |
| N04 | C03 | C10 | 122.3° | 119.2° |
| N04 | C05 | N06 | 118.9° | 119.2° |
| N04 | C05 | N07 | 123.4° | 121.7° |
| N06 | C05 | N07 | 117.7° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.0° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 119.3° | 120.6° |
| N07 | C08 | N09 | 118.3° | 120.5° |
| N07 | C08 | C10 | 120.4° | 119.0° |
| N09 | C08 | C10 | 121.3° | 120.5° |
| C08 | N09 | H092 | 109.5° | 119.9° |
| C08 | N09 | H091 | 109.5° | 120.0° |
| C08 | C10 | O11 | 120.3° | 120.8° |
| C08 | C10 | C03 | 116.8° | 118.4° |
| C10 | O11 | C12 | 117.1° | 117.0° |
| O11 | C10 | C03 | 122.8° | 120.8° |
| O11 | C12 | C13 | 105.6° | 109.5° |
| O11 | C12 | H121 | 110.4° | 109.5° |
| O11 | C12 | H122 | 110.4° | 109.5° |
| C12 | C13 | C14 | 110.6° | 109.5° |
| C13 | C12 | H121 | 110.4° | 109.4° |
| C13 | C12 | H122 | 110.5° | 109.5° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C12 | C13 | H131 | 109.2° | 109.4° |
| C13 | C14 | O15 | 106.2° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C14 | C13 | H131 | 109.2° | 109.5° |
| C13 | C14 | H142 | 110.3° | 109.5° |
| C13 | C14 | H141 | 110.3° | 109.5° |
| C14 | O15 | C16 | 118.2° | 117.0° |
| O15 | C14 | H142 | 110.3° | 109.4° |
| O15 | C14 | H141 | 110.3° | 109.5° |
| O15 | C16 | N17 | 117.7° | 119.8° |
| O15 | C16 | C21 | 119.9° | 119.8° |
| C16 | N17 | C18 | 120.5° | 121.8° |
| N17 | C16 | C21 | 122.4° | 120.4° |
| N17 | C18 | C19 | 122.0° | 121.1° |
| N17 | C18 | H181 | 119.0° | 119.5° |
| C18 | C19 | C20 | 117.7° | 119.4° |
| C19 | C18 | H181 | 119.0° | 119.4° |
| C18 | C19 | H191 | 121.2° | 120.3° |
| C19 | C20 | C21 | 121.0° | 118.3° |
| C20 | C19 | H191 | 121.1° | 120.3° |
| C19 | C20 | H201 | 119.5° | 120.8° |
| C20 | C21 | C22 | 122.0° | 120.5° |
| C20 | C21 | C16 | 116.4° | 118.9° |
| C21 | C20 | H201 | 119.5° | 120.9° |
| C21 | C22 | C23 | 128.0° | 120.1° |
| C22 | C21 | C16 | 121.6° | 120.6° |
| C21 | C22 | H221 | 116.0° | 120.0° |
| C22 | C23 | C24 | 125.4° | 120.1° |
| C23 | C22 | H221 | 116.0° | 120.0° |
| C22 | C23 | H231 | 117.3° | 120.0° |
| C23 | C24 | O25 | 109.3° | 109.5° |
| C24 | C23 | H231 | 117.3° | 120.0° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| O25 | C24 | H241 | 109.5° | 109.5° |
| O25 | C24 | H242 | 109.5° | 109.5° |
| C24 | O25 | H251 | 109.5° | 114.0° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H062 | N06 | H061 | 109.4° | 120.1° |
| H092 | N09 | H091 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.0° | 119.9° |
| C01 | C02 | C03 | H022 | 120.1° | 120.1° |
| C01 | C02 | C03 | N04 | 65.4° | 93.5° |
| C01 | C02 | C03 | C10 | 114.6° | 86.4° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 119.9° | 120.0° |
| C02 | C03 | N04 | C10 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 179.3° | 180.0° |
| C02 | C03 | C10 | C08 | 179.9° | 180.0° |
| C02 | C03 | C10 | O11 | 0.6° | 0.2° |
| C03 | C02 | C01 | H012 | 180.0° | 55.3° |
| C03 | C02 | C01 | H011 | 60.0° | 64.6° |
| C03 | C02 | C01 | H013 | 60.0° | 175.4° |
| C03 | C02 | H021 | H022 | 119.9° | 120.0° |
| C03 | N04 | C05 | N06 | 179.6° | 179.9° |
| C03 | N04 | C05 | N07 | 0.8° | 0.0° |
| N04 | C03 | C10 | C08 | 0.1° | 0.0° |
| N04 | C03 | C10 | O11 | 179.4° | 179.8° |
| N04 | C03 | C02 | H021 | 54.6° | 146.5° |
| N04 | C03 | C02 | H022 | 174.5° | 26.6° |
| N04 | C05 | N06 | N07 | 179.6° | 179.9° |
| N04 | C05 | N07 | C08 | 0.3° | 0.1° |
| C05 | N04 | C03 | C10 | 0.7° | 0.0° |
| N04 | C05 | N06 | H062 | 0.0° | 0.1° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 180.0° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 179.9° |
| C05 | N07 | C08 | N09 | 179.9° | 180.0° |
| C05 | N07 | C08 | C10 | 0.3° | 0.1° |
| N07 | C05 | N06 | H062 | 179.6° | 180.0° |
| N07 | C05 | N06 | H061 | 59.6° | 0.1° |
| N07 | C08 | N09 | C10 | 179.8° | 180.0° |
| N07 | C08 | C10 | O11 | 179.9° | 179.7° |
| N07 | C08 | C10 | C03 | 0.4° | 0.0° |
| N07 | C08 | N09 | H092 | 0.0° | 179.9° |
| N07 | C08 | N09 | H091 | 120.0° | 0.0° |
| N09 | C08 | C10 | O11 | 0.3° | 0.2° |
| N09 | C08 | C10 | C03 | 179.8° | 180.0° |
| C08 | N09 | H092 | H091 | 120.0° | 179.9° |
| C08 | C10 | O11 | C03 | 179.5° | 179.8° |
| C08 | C10 | O11 | C12 | 90.3° | 85.2° |
| C10 | C08 | N09 | H092 | 179.8° | 0.0° |
| C10 | C08 | N09 | H091 | 60.2° | 180.0° |
| C10 | O11 | C12 | C13 | 177.5° | 175.4° |
| C10 | O11 | C12 | H121 | 63.1° | 64.6° |
| C10 | O11 | C12 | H122 | 58.1° | 55.4° |
| O11 | C12 | C13 | H121 | 119.4° | 120.0° |
| O11 | C12 | C13 | H122 | 119.4° | 120.0° |
| O11 | C12 | C13 | C14 | 55.8° | 180.0° |
| C12 | O11 | C10 | C03 | 90.2° | 95.0° |
| O11 | C12 | H121 | H122 | 121.8° | 120.0° |
| O11 | C12 | C13 | H132 | 176.0° | 60.0° |
| O11 | C12 | C13 | H131 | 64.3° | 60.1° |
| C12 | C13 | C14 | H132 | 120.2° | 120.1° |
| C12 | C13 | C14 | H131 | 120.2° | 120.0° |
| C12 | C13 | C14 | O15 | 65.8° | 180.0° |
| C13 | C12 | H121 | H122 | 121.8° | 120.0° |
| C12 | C13 | H132 | H131 | 119.5° | 120.0° |
| C12 | C13 | C14 | H142 | 174.7° | 60.0° |
| C12 | C13 | C14 | H141 | 53.6° | 60.0° |
| C13 | C14 | O15 | H142 | 119.5° | 120.0° |
| C13 | C14 | O15 | H141 | 119.5° | 120.0° |
| C13 | C14 | O15 | C16 | 175.0° | 180.0° |
| C14 | C13 | C12 | H121 | 63.5° | 60.0° |
| C14 | C13 | C12 | H122 | 175.2° | 60.0° |
| C14 | C13 | H132 | H131 | 119.5° | 120.0° |
| C13 | C14 | H142 | H141 | 121.5° | 120.1° |
| C14 | O15 | C16 | N17 | 16.9° | 0.3° |
| C14 | O15 | C16 | C21 | 162.7° | 180.0° |
| O15 | C14 | C13 | H132 | 54.3° | 60.0° |
| O15 | C14 | C13 | H131 | 174.0° | 60.0° |
| O15 | C14 | H142 | H141 | 121.5° | 120.0° |
| O15 | C16 | N17 | C21 | 179.6° | 179.7° |
| O15 | C16 | N17 | C18 | 179.4° | 180.0° |
| O15 | C16 | C21 | C20 | 179.5° | 180.0° |
| O15 | C16 | C21 | C22 | 0.7° | 0.1° |
| C16 | O15 | C14 | H142 | 65.5° | 60.0° |
| C16 | O15 | C14 | H141 | 55.5° | 60.0° |
| C16 | N17 | C18 | C19 | 0.3° | 0.0° |
| N17 | C16 | C21 | C20 | 0.1° | 0.3° |
| N17 | C16 | C21 | C22 | 179.7° | 179.8° |
| C16 | N17 | C18 | H181 | 179.7° | 180.0° |
| N17 | C18 | C19 | H181 | 180.0° | 179.9° |
| N17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | N17 | C16 | C21 | 0.2° | 0.2° |
| N17 | C18 | C19 | H191 | 179.7° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.7° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C20 | C19 | C18 | H181 | 179.7° | 179.8° |
| C20 | C21 | C22 | C16 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 120.3° | 0.0° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C20 | C21 | C22 | H221 | 59.7° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 178.9° | 180.0° |
| C22 | C21 | C20 | H201 | 0.3° | 0.2° |
| C21 | C22 | C23 | H231 | 1.1° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | O25 | 17.6° | 135.0° |
| C23 | C22 | C21 | C16 | 59.6° | 180.0° |
| C22 | C23 | C24 | H241 | 102.3° | 105.0° |
| C22 | C23 | C24 | H242 | 137.6° | 15.0° |
| C23 | C24 | O25 | H241 | 120.0° | 120.0° |
| C23 | C24 | O25 | H242 | 120.0° | 120.0° |
| C24 | C23 | C22 | H221 | 1.1° | 0.0° |
| C23 | C24 | H241 | H242 | 120.1° | 120.0° |
| C23 | C24 | O25 | H251 | 180.0° | 180.0° |
| O25 | C24 | C23 | H231 | 162.4° | 45.0° |
| O25 | C24 | H241 | H242 | 120.1° | 120.0° |
| C10 | C03 | C02 | H021 | 125.3° | 33.5° |
| C10 | C03 | C02 | H022 | 5.4° | 153.5° |
| C16 | C21 | C20 | H201 | 179.9° | 179.7° |
| C16 | C21 | C22 | H221 | 120.4° | 0.0° |
| H121 | C12 | C13 | H132 | 56.6° | 60.0° |
| H121 | C12 | C13 | H131 | 176.3° | 180.0° |
| H122 | C12 | C13 | H132 | 64.6° | NaN° |
| H122 | C12 | C13 | H131 | 55.0° | 60.0° |
| H132 | C13 | C14 | H142 | 65.1° | 179.9° |
| H132 | C13 | C14 | H141 | 173.8° | 60.0° |
| H131 | C13 | C14 | H142 | 54.5° | 59.9° |
| H131 | C13 | C14 | H141 | 66.6° | 180.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 60.0° | 64.6° |
| H012 | C01 | C02 | H022 | 59.9° | 175.4° |
| H011 | C01 | C02 | H021 | 60.0° | 175.4° |
| H011 | C01 | C02 | H022 | 180.0° | 55.4° |
| H013 | C01 | C02 | H021 | 180.0° | 55.4° |
| H013 | C01 | C02 | H022 | 60.0° | 64.6° |
| H181 | C18 | C19 | H191 | 0.3° | 0.1° |
| H191 | C19 | C20 | H201 | 0.3° | 0.3° |
| H221 | C22 | C23 | H231 | 178.9° | 180.0° |
| H231 | C23 | C24 | H241 | 77.7° | 75.0° |
| H231 | C23 | C24 | H242 | 42.4° | 165.0° |
| H241 | C24 | O25 | H251 | 60.1° | 60.0° |
| H242 | C24 | O25 | H251 | 60.0° | 60.0° |
