GHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.39Å | 1.38Å | |
| N04 | C02 | sing | 1.32Å | 1.36Å | Aromatic |
| C05 | N04 | doub | 1.33Å | 1.35Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.36Å | |
| C07 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| O09 | C06 | sing | 1.36Å | 1.38Å | |
| C10 | O09 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| C14 | O13 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C18 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| O23 | C22 | doub | 1.21Å | 1.23Å | |
| O24 | C22 | sing | 1.34Å | 1.35Å | |
| C25 | O24 | sing | 1.45Å | 1.43Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C05 | sing | 1.51Å | 1.49Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| N01 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| N03 | H032 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 116.0° | 119.1° |
| N01 | C02 | N04 | 126.0° | 121.8° |
| C02 | N01 | C07 | 115.8° | 120.7° |
| N03 | C02 | N04 | 117.9° | 119.1° |
| C02 | N03 | H032 | 109.5° | 120.0° |
| C02 | N03 | H031 | 109.4° | 120.0° |
| C02 | N04 | C05 | 116.8° | 120.9° |
| N04 | C05 | C06 | 122.7° | 119.3° |
| N04 | C05 | C27 | 116.0° | 120.4° |
| N08 | C07 | C06 | 122.8° | 120.5° |
| N08 | C07 | N01 | 115.7° | 120.6° |
| C07 | N08 | H081 | 109.5° | 120.0° |
| C07 | N08 | H082 | 109.5° | 120.1° |
| C07 | C06 | O09 | 118.9° | 120.8° |
| C07 | C06 | C05 | 117.2° | 118.4° |
| C06 | C07 | N01 | 121.5° | 119.0° |
| C06 | O09 | C10 | 117.5° | 117.1° |
| O09 | C06 | C05 | 123.8° | 120.8° |
| O09 | C10 | C11 | 108.7° | 109.5° |
| O09 | C10 | H102 | 109.7° | 109.5° |
| O09 | C10 | H101 | 109.7° | 109.4° |
| C10 | C11 | C12 | 111.3° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.5° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C11 | C12 | O13 | 108.9° | 109.5° |
| C12 | C11 | H112 | 109.0° | 109.5° |
| C12 | C11 | H111 | 109.0° | 109.4° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| C12 | O13 | C14 | 119.9° | 117.0° |
| O13 | C12 | H122 | 109.6° | 109.4° |
| O13 | C12 | H121 | 109.6° | 109.4° |
| O13 | C14 | C15 | 120.6° | 120.0° |
| O13 | C14 | C18 | 119.2° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.4° | 119.9° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C16 | C17 | C19 | 119.5° | 120.1° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | H171 | 120.2° | 119.9° |
| C15 | C14 | C18 | 120.2° | 119.9° |
| C14 | C15 | H151 | 119.8° | 120.0° |
| C14 | C18 | C19 | 118.8° | 119.9° |
| C14 | C18 | C20 | 123.1° | 120.0° |
| C19 | C18 | C20 | 118.1° | 120.1° |
| C18 | C19 | C17 | 121.4° | 120.1° |
| C18 | C19 | H191 | 119.3° | 119.9° |
| C18 | C20 | C21 | 111.2° | 109.5° |
| C18 | C20 | H202 | 109.1° | 109.4° |
| C18 | C20 | H201 | 109.1° | 109.5° |
| C20 | C21 | C22 | 108.4° | 109.5° |
| C21 | C20 | H202 | 109.0° | 109.5° |
| C21 | C20 | H201 | 109.0° | 109.5° |
| C20 | C21 | H212 | 109.8° | 109.5° |
| C20 | C21 | H211 | 109.7° | 109.5° |
| C21 | C22 | O23 | 126.6° | 120.0° |
| C21 | C22 | O24 | 113.5° | 120.0° |
| C22 | C21 | H212 | 109.7° | 109.5° |
| C22 | C21 | H211 | 109.7° | 109.5° |
| O23 | C22 | O24 | 119.8° | 120.0° |
| C22 | O24 | C25 | 117.4° | 117.0° |
| O24 | C25 | C26 | 108.2° | 109.5° |
| O24 | C25 | H252 | 109.8° | 109.5° |
| O24 | C25 | H251 | 109.8° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C26 | C25 | H252 | 109.8° | 109.5° |
| C26 | C25 | H251 | 109.8° | 109.5° |
| C06 | C05 | C27 | 121.3° | 120.3° |
| C05 | C27 | C28 | 112.6° | 109.5° |
| C05 | C27 | H272 | 108.7° | 109.5° |
| C05 | C27 | H271 | 108.7° | 109.5° |
| C28 | C27 | H272 | 108.7° | 109.5° |
| C28 | C27 | H271 | 108.7° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.4° |
| C27 | C28 | H281 | 109.5° | 109.4° |
| C19 | C17 | H171 | 120.2° | 120.0° |
| C17 | C19 | H191 | 119.3° | 120.0° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H272 | C27 | H271 | 109.5° | 109.4° |
| H283 | C28 | H282 | 109.4° | 109.5° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H032 | N03 | H031 | 109.5° | 120.0° |
| H081 | N08 | H082 | 109.5° | 119.9° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N04 | 179.2° | 179.9° |
| N01 | C02 | N04 | C05 | 0.7° | 0.0° |
| C02 | N01 | C07 | N08 | 179.4° | 180.0° |
| C02 | N01 | C07 | C06 | 0.4° | 0.0° |
| N01 | C02 | N03 | H032 | 0.0° | 0.0° |
| N01 | C02 | N03 | H031 | 120.0° | 180.0° |
| N03 | C02 | N04 | C05 | 179.8° | 180.0° |
| N03 | C02 | N01 | C07 | 179.8° | 180.0° |
| C02 | N03 | H032 | H031 | 120.0° | 180.0° |
| C02 | N04 | C05 | C06 | 0.4° | 0.0° |
| C02 | N04 | C05 | C27 | 179.2° | 180.0° |
| N04 | C02 | N01 | C07 | 0.7° | 0.1° |
| N04 | C02 | N03 | H032 | 179.2° | 180.0° |
| N04 | C02 | N03 | H031 | 60.8° | 0.0° |
| N04 | C05 | C06 | C07 | 1.4° | 0.0° |
| N04 | C05 | C06 | O09 | 177.9° | 180.0° |
| N04 | C05 | C06 | C27 | 178.7° | 180.0° |
| N04 | C05 | C27 | C28 | 57.1° | 86.6° |
| N04 | C05 | C27 | H272 | 177.6° | 153.4° |
| N04 | C05 | C27 | H271 | 63.4° | 33.4° |
| N08 | C07 | C06 | N01 | 178.9° | 180.0° |
| N08 | C07 | C06 | O09 | 3.1° | 0.0° |
| N08 | C07 | C06 | C05 | 179.7° | 180.0° |
| C07 | N08 | H081 | H082 | 120.0° | 180.0° |
| C07 | C06 | O09 | C05 | 176.4° | 180.0° |
| C07 | C06 | O09 | C10 | 86.2° | 85.0° |
| C07 | C06 | C05 | C27 | 179.9° | 180.0° |
| C06 | C07 | N08 | H081 | 179.0° | 180.0° |
| C06 | C07 | N08 | H082 | 61.0° | 0.0° |
| C06 | O09 | C10 | C11 | 174.0° | 177.4° |
| O09 | C06 | C05 | C27 | 3.4° | 0.0° |
| O09 | C06 | C07 | N01 | 178.0° | 180.0° |
| C06 | O09 | C10 | H102 | 54.2° | 57.3° |
| C06 | O09 | C10 | H101 | 66.1° | 62.6° |
| O09 | C10 | C11 | H102 | 119.9° | 120.0° |
| O09 | C10 | C11 | H101 | 119.9° | 120.0° |
| O09 | C10 | C11 | C12 | 61.9° | 180.0° |
| C10 | O09 | C06 | C05 | 97.4° | 95.0° |
| O09 | C10 | C11 | H112 | 177.8° | 60.0° |
| O09 | C10 | C11 | H111 | 58.4° | 60.0° |
| O09 | C10 | H102 | H101 | 120.3° | 119.9° |
| C10 | C11 | C12 | H112 | 120.3° | 120.1° |
| C10 | C11 | C12 | H111 | 120.3° | 120.0° |
| C10 | C11 | C12 | O13 | 64.1° | 180.0° |
| C10 | C11 | H112 | H111 | 119.1° | 120.0° |
| C11 | C10 | H102 | H101 | 120.4° | 120.0° |
| C10 | C11 | C12 | H122 | 176.0° | 60.0° |
| C10 | C11 | C12 | H121 | 55.8° | 60.0° |
| C11 | C12 | O13 | H122 | 119.9° | 120.0° |
| C11 | C12 | O13 | H121 | 119.9° | 120.0° |
| C11 | C12 | O13 | C14 | 158.2° | 180.0° |
| C12 | C11 | H112 | H111 | 119.1° | 120.0° |
| C12 | C11 | C10 | H102 | 58.0° | 60.0° |
| C12 | C11 | C10 | H101 | 178.2° | 60.0° |
| C11 | C12 | H122 | H121 | 120.2° | 120.1° |
| C12 | O13 | C14 | C15 | 14.7° | 0.0° |
| C12 | O13 | C14 | C18 | 165.9° | 179.8° |
| O13 | C12 | C11 | H112 | 56.2° | 60.0° |
| O13 | C12 | C11 | H111 | 175.6° | 60.0° |
| O13 | C12 | H122 | H121 | 120.2° | 119.9° |
| O13 | C14 | C15 | C16 | 179.7° | 180.0° |
| O13 | C14 | C15 | C18 | 179.4° | 179.7° |
| O13 | C14 | C18 | C19 | 179.4° | 179.7° |
| O13 | C14 | C18 | C20 | 0.0° | 0.0° |
| O13 | C14 | C15 | H151 | 0.3° | 0.0° |
| C14 | O13 | C12 | H122 | 81.9° | 60.0° |
| C14 | O13 | C12 | H121 | 38.3° | 60.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C16 | C15 | C14 | C18 | 0.3° | 0.3° |
| C15 | C16 | C17 | C19 | 0.1° | 0.1° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C17 | C19 | C18 | 0.2° | 0.4° |
| C16 | C17 | C19 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 179.6° | 180.0° |
| C16 | C17 | C19 | H191 | 179.8° | 180.0° |
| C15 | C14 | C18 | C19 | 0.0° | 0.5° |
| C15 | C14 | C18 | C20 | 179.4° | 179.7° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C14 | C18 | C19 | C20 | 179.4° | 179.8° |
| C14 | C18 | C20 | C21 | 77.5° | 85.0° |
| C14 | C18 | C19 | C17 | 0.3° | 0.6° |
| C18 | C14 | C15 | H151 | 179.7° | 179.8° |
| C14 | C18 | C19 | H191 | 179.7° | 179.8° |
| C14 | C18 | C20 | H202 | 162.2° | 155.0° |
| C14 | C18 | C20 | H201 | 42.7° | 35.1° |
| C19 | C18 | C20 | C21 | 101.9° | 95.2° |
| C18 | C19 | C17 | H191 | 180.0° | 179.6° |
| C18 | C19 | C17 | H171 | 179.8° | 179.7° |
| C19 | C18 | C20 | H202 | 18.4° | 24.7° |
| C19 | C18 | C20 | H201 | 137.9° | 144.7° |
| C18 | C20 | C21 | H202 | 120.3° | 120.0° |
| C18 | C20 | C21 | H201 | 120.3° | 120.0° |
| C18 | C20 | C21 | C22 | 64.7° | 180.0° |
| C20 | C18 | C19 | C17 | 179.7° | 179.7° |
| C20 | C18 | C19 | H191 | 0.3° | 0.1° |
| C18 | C20 | H202 | H201 | 119.2° | 120.0° |
| C18 | C20 | C21 | H212 | 175.5° | 60.0° |
| C18 | C20 | C21 | H211 | 55.2° | 59.9° |
| C20 | C21 | C22 | H212 | 119.8° | 120.0° |
| C20 | C21 | C22 | H211 | 119.8° | 120.1° |
| C20 | C21 | C22 | O23 | 114.3° | 0.0° |
| C20 | C21 | C22 | O24 | 62.6° | 180.0° |
| C21 | C20 | H202 | H201 | 119.2° | 120.1° |
| C20 | C21 | H212 | H211 | 120.5° | 120.0° |
| C21 | C22 | O23 | O24 | 176.7° | 180.0° |
| C21 | C22 | O24 | C25 | 146.6° | 180.0° |
| C22 | C21 | C20 | H202 | 55.6° | 60.0° |
| C22 | C21 | C20 | H201 | 175.1° | 60.0° |
| C22 | C21 | H212 | H211 | 120.5° | 120.0° |
| O23 | C22 | O24 | C25 | 30.5° | 0.0° |
| O23 | C22 | C21 | H212 | 125.8° | 120.0° |
| O23 | C22 | C21 | H211 | 5.5° | 120.0° |
| C22 | O24 | C25 | C26 | 177.4° | 180.0° |
| O24 | C22 | C21 | H212 | 57.2° | 60.0° |
| O24 | C22 | C21 | H211 | 177.6° | 60.0° |
| C22 | O24 | C25 | H252 | 62.8° | 60.0° |
| C22 | O24 | C25 | H251 | 57.6° | 60.0° |
| O24 | C25 | C26 | H252 | 119.8° | 120.0° |
| O24 | C25 | C26 | H251 | 119.8° | 120.0° |
| O24 | C25 | C26 | H262 | 180.0° | 60.0° |
| O24 | C25 | C26 | H261 | 60.0° | 60.1° |
| O24 | C25 | C26 | H263 | 60.0° | 180.0° |
| O24 | C25 | H252 | H251 | 120.6° | 120.0° |
| C25 | C26 | H262 | H261 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 119.9° |
| C26 | C25 | H252 | H251 | 120.6° | 120.1° |
| C06 | C05 | C27 | C28 | 121.7° | 93.4° |
| C05 | C06 | C07 | N01 | 1.4° | 0.0° |
| C06 | C05 | C27 | H272 | 1.2° | 26.6° |
| C06 | C05 | C27 | H271 | 117.9° | 146.6° |
| C05 | C27 | C28 | H272 | 120.5° | 120.0° |
| C05 | C27 | C28 | H271 | 120.4° | 120.0° |
| C05 | C27 | H272 | H271 | 118.6° | 120.0° |
| C05 | C27 | C28 | H283 | 180.0° | 177.4° |
| C05 | C27 | C28 | H282 | 60.0° | 57.4° |
| C05 | C27 | C28 | H281 | 60.0° | 62.5° |
| C28 | C27 | H272 | H271 | 118.6° | 120.0° |
| C27 | C28 | H283 | H282 | 120.0° | 120.0° |
| C27 | C28 | H283 | H281 | 120.0° | 120.0° |
| C27 | C28 | H282 | H281 | 120.0° | 119.9° |
| N01 | C07 | N08 | H081 | 0.0° | 0.0° |
| N01 | C07 | N08 | H082 | 120.0° | 180.0° |
| C19 | C17 | C16 | H161 | 179.9° | 180.0° |
| H112 | C11 | C10 | H102 | 62.3° | 60.1° |
| H112 | C11 | C10 | H101 | 57.9° | 180.0° |
| H112 | C11 | C12 | H122 | 63.7° | 179.9° |
| H112 | C11 | C12 | H121 | 176.1° | 60.0° |
| H111 | C11 | C10 | H102 | 178.3° | 180.0° |
| H111 | C11 | C10 | H101 | 61.5° | 60.0° |
| H111 | C11 | C12 | H122 | 55.7° | 59.9° |
| H111 | C11 | C12 | H121 | 64.5° | 180.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.1° |
| H161 | C16 | C17 | H171 | 0.1° | 0.1° |
| H171 | C17 | C19 | H191 | 0.2° | 0.1° |
| H262 | C26 | H261 | H263 | 120.0° | 120.0° |
| H262 | C26 | C25 | H252 | 60.2° | 60.0° |
| H262 | C26 | C25 | H251 | 60.2° | 180.0° |
| H261 | C26 | C25 | H252 | 179.8° | 180.0° |
| H261 | C26 | C25 | H251 | 59.8° | 59.9° |
| H263 | C26 | C25 | H252 | 59.8° | 60.1° |
| H263 | C26 | C25 | H251 | 179.8° | 60.0° |
| H272 | C27 | C28 | H283 | 59.5° | 57.4° |
| H272 | C27 | C28 | H282 | 179.5° | 62.6° |
| H272 | C27 | C28 | H281 | 60.5° | 177.4° |
| H271 | C27 | C28 | H283 | 59.6° | 62.6° |
| H271 | C27 | C28 | H282 | 60.4° | 177.4° |
| H271 | C27 | C28 | H281 | 179.6° | 57.5° |
| H283 | C28 | H282 | H281 | 120.0° | 120.1° |
| H202 | C20 | C21 | H212 | 64.2° | NaN° |
| H202 | C20 | C21 | H211 | 175.5° | 60.0° |
| H201 | C20 | C21 | H212 | 55.2° | 60.0° |
| H201 | C20 | C21 | H211 | 65.1° | 179.9° |
