H0I
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 | 1.33Å | 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 | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.39Å | |
| C12 | O11 | sing | 1.43Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| O16 | C15 | sing | 1.43Å | 1.44Å | |
| C17 | O16 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.51Å | 1.58Å | |
| O26 | C25 | doub | 1.21Å | 1.26Å | |
| O27 | C25 | sing | 1.34Å | 1.26Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C28 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| 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 | |
| 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 | |
| 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 | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | 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 | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| O27 | H1 | sing | 0.97Å | 0.95Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.3° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.5° | 109.5° |
| C02 | C03 | N04 | 115.3° | 120.4° |
| C02 | C03 | C10 | 123.5° | 120.4° |
| C03 | C02 | H021 | 109.5° | 109.5° |
| C03 | C02 | H022 | 109.5° | 109.5° |
| C03 | N04 | C05 | 118.7° | 121.0° |
| N04 | C03 | C10 | 121.2° | 119.2° |
| N04 | C05 | N06 | 117.7° | 119.1° |
| N04 | C05 | N07 | 123.9° | 121.8° |
| N06 | C05 | N07 | 118.4° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.0° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 118.3° | 120.7° |
| N07 | C08 | N09 | 118.7° | 120.5° |
| N07 | C08 | C10 | 121.3° | 118.9° |
| N09 | C08 | C10 | 120.0° | 120.5° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.4° | 120.0° |
| C08 | C10 | O11 | 120.0° | 120.7° |
| C08 | C10 | C03 | 116.6° | 118.4° |
| C10 | O11 | C12 | 113.4° | 117.0° |
| O11 | C10 | C03 | 123.4° | 120.8° |
| O11 | C12 | C13 | 109.2° | 109.5° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O11 | C12 | H122 | 109.5° | 109.4° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C12 | C13 | H132 | 108.4° | 109.5° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C13 | C14 | C15 | 113.9° | 109.5° |
| C14 | C13 | H132 | 108.5° | 109.5° |
| C14 | C13 | H131 | 108.5° | 109.5° |
| C13 | C14 | H142 | 108.4° | 109.4° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C14 | C15 | O16 | 107.8° | 109.5° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C15 | C14 | H141 | 108.3° | 109.5° |
| C14 | C15 | H152 | 109.9° | 109.5° |
| C14 | C15 | H151 | 109.9° | 109.5° |
| C15 | O16 | C17 | 119.0° | 117.0° |
| O16 | C15 | H152 | 109.9° | 109.5° |
| O16 | C15 | H151 | 109.9° | 109.5° |
| O16 | C17 | C18 | 124.0° | 120.1° |
| O16 | C17 | C28 | 115.5° | 120.0° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C18 | C17 | C28 | 120.5° | 119.9° |
| C17 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | C20 | 121.0° | 120.1° |
| C19 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | H191 | 119.5° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C20 | C19 | H191 | 119.5° | 119.9° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | C28 | 118.9° | 120.0° |
| C21 | C20 | H201 | 119.9° | 119.9° |
| C22 | C23 | C24 | 113.3° | 109.5° |
| C23 | C22 | C21 | 109.5° | 109.5° |
| C23 | C22 | H221 | 109.4° | 109.5° |
| C23 | C22 | H222 | 109.4° | 109.5° |
| C22 | C23 | H231 | 108.5° | 109.5° |
| C22 | C23 | H232 | 108.5° | 109.5° |
| C23 | C24 | C25 | 110.7° | 109.5° |
| C24 | C23 | H231 | 108.5° | 109.4° |
| C24 | C23 | H232 | 108.5° | 109.4° |
| C23 | C24 | H242 | 109.2° | 109.4° |
| C23 | C24 | H241 | 109.2° | 109.5° |
| C24 | C25 | O26 | 114.1° | 120.0° |
| C24 | C25 | O27 | 115.6° | 120.0° |
| C25 | C24 | H242 | 109.2° | 109.5° |
| C25 | C24 | H241 | 109.2° | 109.5° |
| O26 | C25 | O27 | 130.3° | 120.0° |
| C25 | O27 | H1 | 109.5° | 117.0° |
| C22 | C21 | C28 | 120.5° | 120.0° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C28 | C17 | 120.4° | 120.0° |
| C21 | C28 | H281 | 119.8° | 120.0° |
| C17 | C28 | H281 | 119.8° | 120.0° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.4° | 109.4° |
| H062 | N06 | H061 | 109.4° | 120.0° |
| H092 | N09 | H091 | 109.5° | 119.9° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.0° | 120.0° |
| C01 | C02 | C03 | H022 | 120.0° | 120.0° |
| C01 | C02 | C03 | N04 | 66.7° | 89.7° |
| C01 | C02 | C03 | C10 | 113.4° | 90.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.1° | 120.0° |
| C02 | C03 | N04 | C10 | 179.9° | 179.7° |
| C02 | C03 | N04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C10 | C08 | 179.9° | 179.8° |
| C02 | C03 | C10 | O11 | 0.5° | 0.0° |
| C03 | C02 | C01 | H012 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C03 | C02 | H021 | H022 | 120.1° | 120.0° |
| C03 | N04 | C05 | N06 | 179.4° | 180.0° |
| C03 | N04 | C05 | N07 | 0.6° | 0.0° |
| N04 | C03 | C10 | C08 | 0.0° | 0.5° |
| N04 | C03 | C10 | O11 | 179.4° | 179.7° |
| N04 | C03 | C02 | H021 | 53.3° | 150.2° |
| N04 | C03 | C02 | H022 | 173.3° | 30.3° |
| N04 | C05 | N06 | N07 | 178.8° | 180.0° |
| N04 | C05 | N07 | C08 | 1.0° | 0.0° |
| C05 | N04 | C03 | C10 | 0.1° | 0.2° |
| N04 | C05 | N06 | H062 | 0.0° | 0.1° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.7° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 179.9° |
| C05 | N07 | C08 | N09 | 178.6° | 180.0° |
| C05 | N07 | C08 | C10 | 0.8° | 0.3° |
| N07 | C05 | N06 | H062 | 178.9° | 179.9° |
| N07 | C05 | N06 | H061 | 61.1° | 0.0° |
| N07 | C08 | N09 | C10 | 179.5° | 179.7° |
| N07 | C08 | C10 | O11 | 179.8° | 179.7° |
| N07 | C08 | C10 | C03 | 0.4° | 0.5° |
| N07 | C08 | N09 | H092 | 0.0° | 0.0° |
| N07 | C08 | N09 | H091 | 120.0° | 180.0° |
| N09 | C08 | C10 | O11 | 0.3° | 0.0° |
| N09 | C08 | C10 | C03 | 179.1° | 179.8° |
| C08 | N09 | H092 | H091 | 120.0° | 179.9° |
| C08 | C10 | O11 | C03 | 179.4° | 179.8° |
| C08 | C10 | O11 | C12 | 91.1° | 89.8° |
| C10 | C08 | N09 | H092 | 179.5° | 179.7° |
| C10 | C08 | N09 | H091 | 59.4° | 0.3° |
| C10 | O11 | C12 | C13 | 164.7° | 180.0° |
| C10 | O11 | C12 | H121 | 75.3° | 59.9° |
| C10 | O11 | C12 | H122 | 44.8° | 60.0° |
| O11 | C12 | C13 | H121 | 119.9° | 120.1° |
| O11 | C12 | C13 | H122 | 119.9° | 120.0° |
| O11 | C12 | C13 | C14 | 59.0° | 180.0° |
| C12 | O11 | C10 | C03 | 89.5° | 89.9° |
| O11 | C12 | H121 | H122 | 120.1° | 119.9° |
| O11 | C12 | C13 | H132 | 179.6° | 59.9° |
| O11 | C12 | C13 | H131 | 61.6° | 60.0° |
| C12 | C13 | C14 | H132 | 120.6° | 120.1° |
| C12 | C13 | C14 | H131 | 120.6° | 120.0° |
| C12 | C13 | C14 | C15 | 46.0° | 180.0° |
| C13 | C12 | H121 | H122 | 120.1° | 120.0° |
| C12 | C13 | H132 | H131 | 118.1° | 120.0° |
| C12 | C13 | C14 | H142 | 166.7° | 60.0° |
| C12 | C13 | C14 | H141 | 74.6° | 60.0° |
| C13 | C14 | C15 | H142 | 120.6° | 120.0° |
| C13 | C14 | C15 | H141 | 120.7° | 120.0° |
| C13 | C14 | C15 | O16 | 48.6° | 180.0° |
| C14 | C13 | C12 | H121 | 61.0° | 60.0° |
| C14 | C13 | C12 | H122 | 178.9° | 60.0° |
| C14 | C13 | H132 | H131 | 118.2° | 120.0° |
| C13 | C14 | H142 | H141 | 118.0° | 120.0° |
| C13 | C14 | C15 | H152 | 168.4° | 60.0° |
| C13 | C14 | C15 | H151 | 71.2° | 60.0° |
| C14 | C15 | O16 | H152 | 119.8° | 120.0° |
| C14 | C15 | O16 | H151 | 119.7° | 120.0° |
| C14 | C15 | O16 | C17 | 161.8° | 180.0° |
| C15 | C14 | C13 | H132 | 74.6° | 60.0° |
| C15 | C14 | C13 | H131 | 166.6° | 60.0° |
| C15 | C14 | H142 | H141 | 118.0° | 120.0° |
| C14 | C15 | H152 | H151 | 120.7° | 120.0° |
| C15 | O16 | C17 | C18 | 21.8° | 0.3° |
| C15 | O16 | C17 | C28 | 157.0° | 180.0° |
| O16 | C15 | C14 | H142 | 72.0° | 60.0° |
| O16 | C15 | C14 | H141 | 169.3° | 60.0° |
| O16 | C15 | H152 | H151 | 120.8° | 120.0° |
| O16 | C17 | C18 | C28 | 178.8° | 179.7° |
| O16 | C17 | C18 | C19 | 179.5° | 180.0° |
| O16 | C17 | C28 | C21 | 179.8° | 179.8° |
| C17 | O16 | C15 | H152 | 78.4° | 60.0° |
| C17 | O16 | C15 | H151 | 42.1° | 60.0° |
| O16 | C17 | C18 | H181 | 0.5° | 0.0° |
| O16 | C17 | C28 | H281 | 0.2° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C28 | C21 | 1.3° | 0.5° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C17 | C28 | H281 | 178.7° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C17 | C28 | 0.7° | 0.2° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 179.3° | 180.0° |
| C19 | C20 | C21 | C28 | 0.5° | 0.3° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 78.3° | 90.0° |
| C20 | C21 | C22 | C28 | 178.7° | 179.7° |
| C20 | C21 | C28 | C17 | 1.2° | 0.6° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 41.7° | 150.0° |
| C20 | C21 | C22 | H222 | 161.7° | 30.0° |
| C20 | C21 | C28 | H281 | 178.8° | 179.7° |
| C22 | C23 | C24 | H231 | 120.5° | 120.0° |
| C22 | C23 | C24 | H232 | 120.6° | 120.0° |
| C22 | C23 | C24 | C25 | 76.6° | 180.0° |
| C23 | C22 | C21 | H221 | 120.0° | 120.0° |
| C23 | C22 | C21 | H222 | 120.0° | 120.0° |
| C23 | C22 | C21 | C28 | 100.4° | 89.7° |
| C23 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 118.3° | 120.0° |
| C22 | C23 | C24 | H242 | 43.6° | 60.0° |
| C22 | C23 | C24 | H241 | 163.2° | 60.0° |
| C23 | C24 | C25 | H242 | 120.2° | 120.0° |
| C23 | C24 | C25 | H241 | 120.2° | 120.1° |
| C23 | C24 | C25 | O26 | 136.9° | 0.0° |
| C23 | C24 | C25 | O27 | 43.2° | 180.0° |
| C24 | C23 | C22 | C21 | 176.7° | 180.0° |
| C24 | C23 | C22 | H221 | 56.7° | 60.0° |
| C24 | C23 | C22 | H222 | 63.3° | 60.0° |
| C24 | C23 | H231 | H232 | 118.3° | 119.9° |
| C23 | C24 | H242 | H241 | 119.4° | 120.0° |
| C24 | C25 | O26 | O27 | 179.9° | 180.0° |
| C25 | C24 | C23 | H231 | 162.9° | 60.0° |
| C25 | C24 | C23 | H232 | 44.0° | 60.0° |
| C25 | C24 | H242 | H241 | 119.4° | 120.0° |
| C24 | C25 | O27 | H1 | 179.9° | 179.9° |
| O26 | C25 | C24 | H242 | 16.7° | 120.0° |
| O26 | C25 | C24 | H241 | 102.9° | 120.0° |
| O26 | C25 | O27 | H1 | 0.0° | 0.1° |
| O27 | C25 | C24 | H242 | 163.4° | 60.0° |
| O27 | C25 | C24 | H241 | 77.0° | 60.0° |
| C22 | C21 | C28 | C17 | 179.9° | 179.7° |
| C22 | C21 | C20 | H201 | 0.8° | 0.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | C23 | H231 | 56.1° | 60.0° |
| C21 | C22 | C23 | H232 | 62.8° | 60.0° |
| C22 | C21 | C28 | H281 | 0.1° | 0.1° |
| C21 | C28 | C17 | H281 | 180.0° | 179.8° |
| C28 | C21 | C20 | H201 | 179.5° | 179.7° |
| C28 | C21 | C22 | H221 | 139.6° | 30.3° |
| C28 | C21 | C22 | H222 | 19.6° | 150.2° |
| C10 | C03 | C02 | H021 | 126.6° | 30.0° |
| C10 | C03 | C02 | H022 | 6.6° | 150.0° |
| C28 | C17 | C18 | H181 | 179.3° | 179.8° |
| H012 | C01 | H011 | H013 | 119.9° | 120.0° |
| H012 | C01 | C02 | H021 | 60.1° | 59.9° |
| H012 | C01 | C02 | H022 | 60.0° | 60.0° |
| H011 | C01 | C02 | H021 | 60.0° | 60.1° |
| H011 | C01 | C02 | H022 | 180.0° | 180.0° |
| H013 | C01 | C02 | H021 | 180.0° | 180.0° |
| H013 | C01 | C02 | H022 | 60.0° | 60.1° |
| H121 | C12 | C13 | H132 | 59.7° | 180.0° |
| H121 | C12 | C13 | H131 | 178.4° | 60.0° |
| H122 | C12 | C13 | H132 | 60.5° | 60.0° |
| H122 | C12 | C13 | H131 | 58.3° | NaN° |
| H132 | C13 | C14 | H142 | 46.1° | 180.0° |
| H132 | C13 | C14 | H141 | 164.8° | 60.0° |
| H131 | C13 | C14 | H142 | 72.8° | 60.0° |
| H131 | C13 | C14 | H141 | 45.9° | 180.0° |
| H142 | C14 | C15 | H152 | 47.7° | 180.0° |
| H142 | C14 | C15 | H151 | 168.2° | 60.0° |
| H141 | C14 | C15 | H152 | 71.0° | 60.0° |
| H141 | C14 | C15 | H151 | 49.5° | 180.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
| H191 | C19 | C20 | H201 | 0.0° | 0.0° |
| H221 | C22 | C23 | H231 | 63.9° | NaN° |
| H221 | C22 | C23 | H232 | 177.2° | 60.0° |
| H222 | C22 | C23 | H231 | 176.1° | 60.0° |
| H222 | C22 | C23 | H232 | 57.3° | 179.9° |
| H231 | C23 | C24 | H242 | 76.9° | 180.0° |
| H231 | C23 | C24 | H241 | 42.7° | 60.1° |
| H232 | C23 | C24 | H242 | 164.2° | 60.0° |
| H232 | C23 | C24 | H241 | 76.2° | 180.0° |
