H9I
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 | 1.50Å | |
| N04 | C03 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.35Å | |
| N07 | C05 | doub | 1.33Å | 1.34Å | 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 | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C16 | O15 | sing | 1.36Å | 1.40Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | 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 | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.51Å | 1.57Å | |
| O25 | C24 | doub | 1.21Å | 1.25Å | |
| O26 | C24 | sing | 1.34Å | 1.24Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C27 | C13 | sing | 1.54Å | 1.55Å | |
| O28 | C27 | sing | 1.44Å | 1.47Å | |
| C29 | O28 | sing | 1.44Å | 1.47Å | |
| C03 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C29 | sing | 1.54Å | 1.55Å | |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | 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 | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | 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 | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.2° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.3° | 109.5° |
| C01 | C02 | H022 | 109.3° | 109.5° |
| C02 | C03 | N04 | 116.3° | 120.4° |
| C02 | C03 | C10 | 123.1° | 120.4° |
| C03 | C02 | H021 | 109.3° | 109.5° |
| C03 | C02 | H022 | 109.3° | 109.4° |
| C03 | N04 | C05 | 118.1° | 121.0° |
| N04 | C03 | C10 | 120.6° | 119.2° |
| N04 | C05 | N06 | 116.3° | 119.1° |
| N04 | C05 | N07 | 124.7° | 121.8° |
| N06 | C05 | N07 | 119.0° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.0° |
| C05 | N06 | H061 | 109.4° | 120.0° |
| C05 | N07 | C08 | 118.1° | 120.7° |
| N07 | C08 | N09 | 117.8° | 120.5° |
| N07 | C08 | C10 | 119.8° | 119.0° |
| N09 | C08 | C10 | 122.4° | 120.5° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.5° | 120.0° |
| C08 | C10 | O11 | 120.0° | 120.8° |
| C08 | C10 | C03 | 118.6° | 118.5° |
| C10 | O11 | C12 | 114.5° | 117.0° |
| O11 | C10 | C03 | 121.4° | 120.8° |
| O11 | C12 | C13 | 108.1° | 109.5° |
| O11 | C12 | H122 | 109.8° | 109.5° |
| O11 | C12 | H121 | 109.8° | 109.4° |
| C12 | C13 | C14 | 112.7° | 113.0° |
| C12 | C13 | C27 | 113.8° | 113.8° |
| C12 | C13 | C29 | 114.4° | 113.8° |
| C13 | C12 | H122 | 109.8° | 109.5° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C14 | O15 | C16 | 121.0° | 117.0° |
| O15 | C14 | C13 | 104.9° | 109.5° |
| O15 | C14 | H141 | 110.6° | 109.4° |
| O15 | C14 | H142 | 110.6° | 109.5° |
| O15 | C16 | C17 | 119.8° | 120.0° |
| O15 | C16 | C21 | 118.0° | 120.1° |
| C16 | C17 | C18 | 119.1° | 119.9° |
| C17 | C16 | C21 | 122.2° | 119.9° |
| C16 | C17 | H171 | 120.4° | 120.1° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C18 | C17 | H171 | 120.5° | 120.0° |
| C17 | C18 | H181 | 120.4° | 120.0° |
| C18 | C19 | C20 | 121.4° | 120.1° |
| C19 | C18 | H181 | 120.4° | 120.0° |
| C18 | C19 | H191 | 119.3° | 119.9° |
| C19 | C20 | C21 | 120.5° | 120.1° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C19 | H191 | 119.3° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C20 | C21 | C16 | 117.4° | 120.0° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C21 | C22 | C23 | 113.3° | 109.5° |
| C22 | C21 | C16 | 121.6° | 120.0° |
| C21 | C22 | H221 | 108.5° | 109.4° |
| C21 | C22 | H222 | 108.5° | 109.5° |
| C22 | C23 | C24 | 112.6° | 109.5° |
| C23 | C22 | H221 | 108.5° | 109.5° |
| C23 | C22 | H222 | 108.5° | 109.5° |
| C22 | C23 | H232 | 108.7° | 109.5° |
| C22 | C23 | H231 | 108.7° | 109.5° |
| C23 | C24 | O25 | 115.4° | 120.0° |
| C23 | C24 | O26 | 117.3° | 120.0° |
| C24 | C23 | H232 | 108.7° | 109.4° |
| C24 | C23 | H231 | 108.7° | 109.4° |
| O25 | C24 | O26 | 127.2° | 120.0° |
| C24 | O26 | H1 | 109.5° | 117.0° |
| C14 | C13 | C27 | 113.0° | 113.9° |
| C14 | C13 | C29 | 113.9° | 113.8° |
| C13 | C14 | H141 | 110.6° | 109.5° |
| C13 | C14 | H142 | 110.6° | 109.5° |
| C13 | C27 | O28 | 90.1° | 85.5° |
| C27 | C13 | C29 | 86.7° | 85.8° |
| C13 | C27 | H272 | 114.1° | 113.8° |
| C13 | C27 | H271 | 114.1° | 113.9° |
| C27 | O28 | C29 | 92.5° | 93.3° |
| O28 | C27 | H272 | 114.1° | 113.8° |
| O28 | C27 | H271 | 114.0° | 114.0° |
| O28 | C29 | C13 | 90.2° | 85.5° |
| O28 | C29 | H291 | 114.1° | 113.9° |
| O28 | C29 | H292 | 114.1° | 113.9° |
| C13 | C29 | H291 | 114.1° | 113.9° |
| C13 | C29 | H292 | 114.1° | 113.8° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 113.0° |
| H291 | C29 | H292 | 109.4° | 113.1° |
| H062 | N06 | H061 | 109.5° | 120.0° |
| H092 | N09 | H091 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.1° | 120.0° |
| C01 | C02 | C03 | H022 | 120.1° | 119.9° |
| C01 | C02 | C03 | N04 | 68.8° | 84.6° |
| C01 | C02 | C03 | C10 | 111.0° | 95.4° |
| 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 | 119.7° | 120.0° |
| C02 | C03 | N04 | C10 | 179.7° | 180.0° |
| C02 | C03 | N04 | C05 | 179.0° | 180.0° |
| C02 | C03 | C10 | C08 | 179.7° | 180.0° |
| C02 | C03 | C10 | O11 | 0.6° | 0.3° |
| C03 | C02 | C01 | H012 | 180.0° | 65.8° |
| C03 | C02 | C01 | H011 | 60.0° | 54.1° |
| C03 | C02 | C01 | H013 | 60.0° | 174.2° |
| C03 | C02 | H021 | H022 | 119.7° | 120.0° |
| C03 | N04 | C05 | N06 | 179.0° | 180.0° |
| C03 | N04 | C05 | N07 | 1.8° | 0.0° |
| N04 | C03 | C10 | C08 | 0.6° | 0.0° |
| N04 | C03 | C10 | O11 | 179.7° | 179.7° |
| N04 | C03 | C02 | H021 | 51.3° | 155.4° |
| N04 | C03 | C02 | H022 | 171.1° | 35.3° |
| N04 | C05 | N06 | N07 | 179.3° | 179.9° |
| N04 | C05 | N07 | C08 | 1.3° | 0.1° |
| C05 | N04 | C03 | C10 | 0.7° | 0.0° |
| N04 | C05 | N06 | H062 | 0.0° | 0.0° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.5° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 180.0° |
| C05 | N07 | C08 | N09 | 178.8° | 179.9° |
| C05 | N07 | C08 | C10 | 0.2° | 0.1° |
| N07 | C05 | N06 | H062 | 179.3° | 180.0° |
| N07 | C05 | N06 | H061 | 59.3° | 0.1° |
| N07 | C08 | N09 | C10 | 178.5° | 180.0° |
| N07 | C08 | C10 | O11 | 179.8° | 179.8° |
| N07 | C08 | C10 | C03 | 1.1° | 0.0° |
| N07 | C08 | N09 | H092 | 0.0° | 180.0° |
| N07 | C08 | N09 | H091 | 120.0° | 0.0° |
| N09 | C08 | C10 | O11 | 1.3° | 0.2° |
| N09 | C08 | C10 | C03 | 179.7° | 180.0° |
| C08 | N09 | H092 | H091 | 120.0° | 179.9° |
| C08 | C10 | O11 | C03 | 179.0° | 179.7° |
| C08 | C10 | O11 | C12 | 85.2° | 95.0° |
| C10 | C08 | N09 | H092 | 178.6° | 0.0° |
| C10 | C08 | N09 | H091 | 61.5° | 180.0° |
| C10 | O11 | C12 | C13 | 162.6° | 174.5° |
| C10 | O11 | C12 | H122 | 42.8° | 54.5° |
| C10 | O11 | C12 | H121 | 77.6° | 65.5° |
| O11 | C12 | C13 | H122 | 119.8° | 120.0° |
| O11 | C12 | C13 | H121 | 119.8° | 120.0° |
| O11 | C12 | C13 | C14 | 65.8° | 48.2° |
| O11 | C12 | C13 | C27 | 163.9° | 83.8° |
| C12 | O11 | C10 | C03 | 95.8° | 85.3° |
| O11 | C12 | C13 | C29 | 66.4° | 180.0° |
| O11 | C12 | H122 | H121 | 120.6° | 119.9° |
| C12 | C13 | C14 | O15 | 64.7° | 50.4° |
| C12 | C13 | C14 | C27 | 130.7° | 131.9° |
| C12 | C13 | C14 | C29 | 132.5° | 131.8° |
| C12 | C13 | C27 | C29 | 115.3° | 114.2° |
| C12 | C13 | C27 | O28 | 120.8° | 91.7° |
| C12 | C13 | C29 | O28 | 120.1° | 91.6° |
| C13 | C12 | H122 | H121 | 120.6° | 120.0° |
| C12 | C13 | C14 | H141 | 54.6° | 170.3° |
| C12 | C13 | C14 | H142 | 176.0° | 69.7° |
| C12 | C13 | C27 | H272 | 122.6° | 154.2° |
| C12 | C13 | C27 | H271 | 4.2° | 22.7° |
| C12 | C13 | C29 | H291 | 123.3° | 22.5° |
| C12 | C13 | C29 | H292 | 3.5° | 154.2° |
| C14 | O15 | C16 | C17 | 7.7° | 0.1° |
| O15 | C14 | C13 | H141 | 119.3° | 119.9° |
| O15 | C14 | C13 | H142 | 119.3° | 120.0° |
| O15 | C14 | C13 | C27 | 65.9° | 81.6° |
| O15 | C14 | C13 | C29 | 162.8° | 177.8° |
| C14 | O15 | C16 | C21 | 173.6° | 180.0° |
| O15 | C14 | H141 | H142 | 122.1° | 120.0° |
| O15 | C16 | C17 | C21 | 178.6° | 179.9° |
| O15 | C16 | C17 | C18 | 179.2° | 180.0° |
| O15 | C16 | C21 | C20 | 179.2° | 180.0° |
| O15 | C16 | C21 | C22 | 0.9° | 0.1° |
| C16 | O15 | C14 | C13 | 179.8° | 180.0° |
| C16 | O15 | C14 | H141 | 60.9° | 60.0° |
| C16 | O15 | C14 | H142 | 60.5° | 60.0° |
| O15 | C16 | C17 | H171 | 0.8° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C21 | C20 | 0.6° | 0.0° |
| C17 | C16 | C21 | C22 | 179.5° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C16 | C21 | 0.6° | 0.0° |
| C17 | C18 | C19 | H191 | 179.4° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C18 | C19 | C20 | H201 | 179.4° | 179.7° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C20 | C19 | C18 | H181 | 179.4° | 180.0° |
| C20 | C21 | C22 | C16 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 80.7° | 95.0° |
| C20 | C21 | C22 | H221 | 39.8° | 25.0° |
| C20 | C21 | C22 | H222 | 158.7° | 145.0° |
| C21 | C20 | C19 | H191 | 179.3° | 179.7° |
| C21 | C22 | C23 | H221 | 120.6° | 119.9° |
| C21 | C22 | C23 | H222 | 120.6° | 120.0° |
| C21 | C22 | C23 | C24 | 177.5° | 180.0° |
| C22 | C21 | C20 | H201 | 0.1° | 0.3° |
| C21 | C22 | H221 | H222 | 118.3° | 120.0° |
| C21 | C22 | C23 | H232 | 57.1° | 60.0° |
| C21 | C22 | C23 | H231 | 62.0° | 60.0° |
| C22 | C23 | C24 | H232 | 120.4° | 120.0° |
| C22 | C23 | C24 | H231 | 120.5° | 120.0° |
| C22 | C23 | C24 | O25 | 153.7° | 0.0° |
| C22 | C23 | C24 | O26 | 27.2° | 180.0° |
| C23 | C22 | C21 | C16 | 99.2° | 85.1° |
| C23 | C22 | H221 | H222 | 118.2° | 120.1° |
| C22 | C23 | H232 | H231 | 118.6° | 120.1° |
| C23 | C24 | O25 | O26 | 179.0° | 180.0° |
| C24 | C23 | C22 | H221 | 61.9° | 60.1° |
| C24 | C23 | C22 | H222 | 57.0° | 60.0° |
| C24 | C23 | H232 | H231 | 118.6° | 119.9° |
| C23 | C24 | O26 | H1 | 179.0° | 180.0° |
| O25 | C24 | C23 | H232 | 85.8° | 120.0° |
| O25 | C24 | C23 | H231 | 33.3° | 120.0° |
| O25 | C24 | O26 | H1 | 0.0° | 0.0° |
| O26 | C24 | C23 | H232 | 93.3° | 60.0° |
| O26 | C24 | C23 | H231 | 147.7° | 60.0° |
| C14 | C13 | C27 | C29 | 114.6° | 114.2° |
| C14 | C13 | C27 | O28 | 109.1° | 136.8° |
| C14 | C13 | C29 | O28 | 108.2° | 136.9° |
| C14 | C13 | C12 | H122 | 54.0° | 71.8° |
| C14 | C13 | C12 | H121 | 174.4° | 168.2° |
| C13 | C14 | H141 | H142 | 122.1° | 120.0° |
| C14 | C13 | C27 | H272 | 7.5° | 22.7° |
| C14 | C13 | C27 | H271 | 134.3° | 108.8° |
| C14 | C13 | C29 | H291 | 8.4° | 108.9° |
| C14 | C13 | C29 | H292 | 135.1° | 22.8° |
| C13 | C27 | O28 | H272 | 116.6° | 114.1° |
| C13 | C27 | O28 | H271 | 116.6° | 114.2° |
| C13 | C27 | O28 | C29 | 5.8° | 24.2° |
| C27 | C13 | C12 | H122 | 76.3° | 156.2° |
| C27 | C13 | C12 | H121 | 44.1° | 36.2° |
| C27 | C13 | C14 | H141 | 174.8° | 38.4° |
| C27 | C13 | C14 | H142 | 53.3° | 158.4° |
| C13 | C27 | H272 | H271 | 129.2° | 132.0° |
| C27 | C13 | C29 | H291 | 122.1° | 136.7° |
| C27 | C13 | C29 | H292 | 111.1° | 91.6° |
| O28 | C27 | H272 | H271 | 129.1° | 132.2° |
| C27 | O28 | C29 | H291 | 122.4° | 138.3° |
| C27 | O28 | C29 | H292 | 110.9° | 90.0° |
| O28 | C29 | C13 | H291 | 116.6° | 114.2° |
| O28 | C29 | C13 | H292 | 116.6° | 114.2° |
| C29 | O28 | C27 | H272 | 122.4° | 89.9° |
| C29 | O28 | C27 | H271 | 110.8° | 138.4° |
| O28 | C29 | H291 | H292 | 129.1° | 132.1° |
| C10 | C03 | C02 | H021 | 128.9° | 24.6° |
| C10 | C03 | C02 | H022 | 9.2° | 144.7° |
| C29 | C13 | C12 | H122 | 173.8° | 60.0° |
| C29 | C13 | C12 | H121 | 53.4° | 60.0° |
| C29 | C13 | C14 | H141 | 77.9° | 57.9° |
| C29 | C13 | C14 | H142 | 43.5° | 62.2° |
| C29 | C13 | C27 | H272 | 122.1° | 91.5° |
| C29 | C13 | C27 | H271 | 111.1° | 136.9° |
| C13 | C29 | H291 | H292 | 129.1° | 132.0° |
| C16 | C21 | C20 | H201 | 180.0° | 179.7° |
| C16 | C21 | C22 | H221 | 140.3° | 155.0° |
| C16 | C21 | C22 | H222 | 21.4° | 35.0° |
| C21 | C16 | C17 | H171 | 179.4° | 180.0° |
| H201 | C20 | C19 | H191 | 0.6° | 0.0° |
| H221 | C22 | C23 | H232 | 177.7° | 180.0° |
| H221 | C22 | C23 | H231 | 58.6° | 59.9° |
| H222 | C22 | C23 | H232 | 63.5° | 60.0° |
| H222 | C22 | C23 | H231 | 177.4° | 180.0° |
| H012 | C01 | H011 | H013 | 119.9° | 120.0° |
| H012 | C01 | C02 | H021 | 59.9° | 54.2° |
| H012 | C01 | C02 | H022 | 59.9° | 174.3° |
| H011 | C01 | C02 | H021 | 60.1° | 174.2° |
| H011 | C01 | C02 | H022 | 179.9° | 65.8° |
| H013 | C01 | C02 | H021 | 179.9° | 65.8° |
| H013 | C01 | C02 | H022 | 60.1° | 54.2° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 0.6° | 0.3° |
