OHF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
C23 | N24 | sing | 1.32Å | 1.27Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.32Å | Aromatic |
N24 | C25 | doub | 1.32Å | 1.26Å | Aromatic |
C21 | C20 | doub | 1.40Å | 1.35Å | Aromatic |
C25 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.51Å | 1.59Å | |
C20 | C02 | sing | 1.48Å | 1.55Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
O28 | C27 | sing | 1.43Å | 1.39Å | |
C02 | O01 | doub | 1.22Å | 1.14Å | |
C02 | N03 | sing | 1.35Å | 1.44Å | |
C14 | O15 | doub | 1.21Å | 1.10Å | |
C14 | C13 | sing | 1.46Å | 1.54Å | |
C13 | C07 | doub | 1.41Å | 1.40Å | Aromatic |
C13 | C11 | sing | 1.41Å | 1.32Å | Aromatic |
O12 | C11 | sing | 1.36Å | 1.37Å | |
O06 | C07 | sing | 1.36Å | 1.40Å | |
O06 | C05 | sing | 1.43Å | 1.39Å | |
C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.53Å | 1.58Å | |
N03 | C04 | sing | 1.47Å | 1.42Å | |
N03 | C19 | sing | 1.47Å | 1.41Å | |
C04 | C16 | sing | 1.53Å | 1.48Å | |
C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
C08 | C09 | doub | 1.38Å | 1.29Å | Aromatic |
C19 | C18 | sing | 1.53Å | 1.49Å | |
C16 | O17 | sing | 1.43Å | 1.38Å | |
O17 | C18 | sing | 1.43Å | 1.39Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
O12 | H121 | sing | 0.97Å | 0.95Å | |
O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C23 | N24 | 120.6° | 121.1° |
C23 | C22 | C21 | 120.0° | 119.3° |
C23 | C22 | H221 | 120.0° | 120.4° |
C22 | C23 | H231 | 119.7° | 119.4° |
C23 | N24 | C25 | 121.5° | 121.9° |
N24 | C23 | H231 | 119.7° | 119.5° |
C22 | C21 | C20 | 118.5° | 118.3° |
C21 | C22 | H221 | 120.0° | 120.3° |
C22 | C21 | H211 | 120.7° | 120.9° |
N24 | C25 | C20 | 121.3° | 120.6° |
N24 | C25 | C26 | 119.2° | 119.7° |
C21 | C20 | C25 | 117.9° | 118.9° |
C21 | C20 | C02 | 122.0° | 120.5° |
C20 | C21 | H211 | 120.7° | 120.9° |
C20 | C25 | C26 | 119.4° | 119.7° |
C25 | C20 | C02 | 120.0° | 120.6° |
C25 | C26 | C27 | 111.6° | 109.4° |
C25 | C26 | H262 | 108.9° | 109.5° |
C25 | C26 | H261 | 108.9° | 109.4° |
C20 | C02 | O01 | 122.1° | 120.0° |
C20 | C02 | N03 | 122.1° | 120.0° |
C26 | C27 | O28 | 110.3° | 109.5° |
C27 | C26 | H262 | 108.9° | 109.5° |
C27 | C26 | H261 | 109.0° | 109.5° |
C26 | C27 | H271 | 109.2° | 109.5° |
C26 | C27 | H272 | 109.3° | 109.5° |
O28 | C27 | H271 | 109.3° | 109.5° |
O28 | C27 | H272 | 109.3° | 109.4° |
C27 | O28 | H281 | 109.5° | 114.0° |
O01 | C02 | N03 | 115.8° | 120.1° |
C02 | N03 | C04 | 124.1° | 121.0° |
C02 | N03 | C19 | 122.3° | 121.0° |
O15 | C14 | C13 | 123.6° | 120.0° |
O15 | C14 | H141 | 118.2° | 120.0° |
C14 | C13 | C07 | 128.2° | 120.3° |
C14 | C13 | C11 | 113.2° | 120.3° |
C13 | C14 | H141 | 118.2° | 120.0° |
C07 | C13 | C11 | 118.5° | 119.4° |
C13 | C07 | O06 | 122.0° | 120.1° |
C13 | C07 | C08 | 118.1° | 119.8° |
C13 | C11 | O12 | 120.3° | 120.1° |
C13 | C11 | C10 | 122.0° | 119.8° |
O12 | C11 | C10 | 117.7° | 120.1° |
C11 | O12 | H121 | 109.5° | 114.0° |
C07 | O06 | C05 | 114.9° | 117.0° |
O06 | C07 | C08 | 119.9° | 120.1° |
O06 | C05 | C04 | 117.8° | 109.5° |
O06 | C05 | H051 | 107.4° | 109.5° |
O06 | C05 | H052 | 107.4° | 109.5° |
C07 | C08 | C09 | 121.8° | 120.2° |
C07 | C08 | H081 | 119.1° | 119.9° |
C11 | C10 | C09 | 120.1° | 120.2° |
C11 | C10 | H101 | 120.0° | 119.9° |
C05 | C04 | N03 | 105.6° | 109.6° |
C05 | C04 | C16 | 108.5° | 109.7° |
C05 | C04 | H041 | 108.9° | 109.7° |
C04 | C05 | H051 | 107.3° | 109.5° |
C04 | C05 | H052 | 107.3° | 109.4° |
C04 | N03 | C19 | 113.5° | 118.0° |
N03 | C04 | C16 | 112.4° | 108.4° |
N03 | C04 | H041 | 111.0° | 109.7° |
N03 | C19 | C18 | 107.5° | 108.4° |
N03 | C19 | H191 | 110.0° | 109.7° |
N03 | C19 | H192 | 110.0° | 109.6° |
C04 | C16 | O17 | 111.9° | 109.2° |
C16 | C04 | H041 | 110.2° | 109.7° |
C04 | C16 | H162 | 108.9° | 109.5° |
C04 | C16 | H161 | 108.8° | 109.5° |
C10 | C09 | C08 | 119.5° | 120.6° |
C10 | C09 | H091 | 120.2° | 119.7° |
C09 | C10 | H101 | 119.9° | 119.8° |
C08 | C09 | H091 | 120.3° | 119.7° |
C09 | C08 | H081 | 119.1° | 119.9° |
C19 | C18 | O17 | 114.1° | 109.2° |
C19 | C18 | H181 | 108.3° | 109.5° |
C19 | C18 | H182 | 108.3° | 109.5° |
C18 | C19 | H191 | 110.0° | 109.7° |
C18 | C19 | H192 | 109.9° | 109.7° |
C16 | O17 | C18 | 115.7° | 114.3° |
O17 | C16 | H162 | 108.8° | 109.5° |
O17 | C16 | H161 | 108.9° | 109.5° |
O17 | C18 | H181 | 108.3° | 109.6° |
O17 | C18 | H182 | 108.3° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.7° |
H262 | C26 | H261 | 109.5° | 109.5° |
H271 | C27 | H272 | 109.5° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.4° |
H162 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C23 | N24 | H231 | 180.0° | 179.8° |
C23 | C22 | C21 | H221 | 180.0° | 180.0° |
C22 | C23 | N24 | C25 | 2.1° | 0.2° |
C23 | C22 | C21 | C20 | 0.2° | 0.0° |
C23 | C22 | C21 | H211 | 179.8° | 180.0° |
N24 | C23 | C22 | C21 | 1.1° | 0.2° |
C23 | N24 | C25 | C20 | 2.1° | 0.0° |
C23 | N24 | C25 | C26 | 179.0° | 180.0° |
N24 | C23 | C22 | H221 | 178.8° | 179.7° |
C22 | C21 | C20 | H211 | 180.0° | 180.0° |
C22 | C21 | C20 | C25 | 0.1° | 0.3° |
C22 | C21 | C20 | C02 | 177.7° | 180.0° |
C21 | C22 | C23 | H231 | 178.9° | 180.0° |
N24 | C25 | C20 | C21 | 1.1° | 0.3° |
N24 | C25 | C20 | C26 | 178.9° | 180.0° |
N24 | C25 | C20 | C02 | 178.7° | 180.0° |
N24 | C25 | C26 | C27 | 68.5° | 93.2° |
C25 | N24 | C23 | H231 | 177.9° | 180.0° |
N24 | C25 | C26 | H262 | 51.8° | 146.8° |
N24 | C25 | C26 | H261 | 171.2° | 26.8° |
C21 | C20 | C25 | C02 | 177.6° | 179.8° |
C21 | C20 | C25 | C26 | 180.0° | 179.7° |
C21 | C20 | C02 | O01 | 92.8° | 125.5° |
C21 | C20 | C02 | N03 | 89.6° | 54.7° |
C20 | C21 | C22 | H221 | 179.8° | 180.0° |
C20 | C25 | C26 | C27 | 110.5° | 86.9° |
C25 | C20 | C02 | O01 | 84.7° | 54.7° |
C25 | C20 | C02 | N03 | 92.9° | 125.0° |
C20 | C25 | C26 | H262 | 129.2° | 33.2° |
C20 | C25 | C26 | H261 | 9.9° | 153.2° |
C25 | C20 | C21 | H211 | 179.9° | 179.8° |
C26 | C25 | C20 | C02 | 2.4° | 0.1° |
C25 | C26 | C27 | H262 | 120.3° | 120.0° |
C25 | C26 | C27 | H261 | 120.3° | 119.9° |
C25 | C26 | C27 | O28 | 10.6° | 180.0° |
C25 | C26 | H262 | H261 | 119.0° | 120.0° |
C25 | C26 | C27 | H271 | 109.5° | 60.0° |
C25 | C26 | C27 | H272 | 130.8° | 60.0° |
C20 | C02 | O01 | N03 | 177.8° | 179.7° |
C20 | C02 | N03 | C04 | 3.6° | 174.6° |
C20 | C02 | N03 | C19 | 179.6° | 5.7° |
C02 | C20 | C21 | H211 | 2.3° | 0.0° |
C26 | C27 | O28 | H271 | 120.1° | 120.0° |
C26 | C27 | O28 | H272 | 120.1° | 120.0° |
C27 | C26 | H262 | H261 | 119.0° | 120.0° |
C26 | C27 | H271 | H272 | 119.6° | 120.0° |
C26 | C27 | O28 | H281 | 180.0° | 180.0° |
O28 | C27 | C26 | H262 | 131.0° | 60.0° |
O28 | C27 | C26 | H261 | 109.7° | 60.0° |
O28 | C27 | H271 | H272 | 119.6° | 120.0° |
O01 | C02 | N03 | C04 | 178.7° | 5.6° |
O01 | C02 | N03 | C19 | 1.9° | 174.0° |
C02 | N03 | C04 | C05 | 86.1° | 9.8° |
C02 | N03 | C04 | C19 | 177.1° | 179.7° |
C02 | N03 | C04 | C16 | 155.7° | 129.5° |
C02 | N03 | C19 | C18 | 120.5° | 129.5° |
C02 | N03 | C04 | H041 | 31.8° | 110.8° |
C02 | N03 | C19 | H191 | 0.8° | 110.8° |
C02 | N03 | C19 | H192 | 119.9° | 9.8° |
O15 | C14 | C13 | H141 | 180.0° | 179.9° |
O15 | C14 | C13 | C07 | 16.4° | 180.0° |
O15 | C14 | C13 | C11 | 164.9° | 0.0° |
C14 | C13 | C07 | C11 | 178.6° | 180.0° |
C14 | C13 | C11 | O12 | 1.1° | 0.1° |
C14 | C13 | C07 | O06 | 2.4° | 0.3° |
C14 | C13 | C07 | C08 | 179.3° | 180.0° |
C14 | C13 | C11 | C10 | 179.5° | 180.0° |
C07 | C13 | C11 | O12 | 179.9° | 180.0° |
C13 | C07 | O06 | C08 | 178.4° | 179.8° |
C13 | C07 | O06 | C05 | 171.9° | 179.7° |
C07 | C13 | C11 | C10 | 0.7° | 0.0° |
C13 | C07 | C08 | C09 | 0.2° | 0.1° |
C07 | C13 | C14 | H141 | 163.6° | 0.1° |
C13 | C07 | C08 | H081 | 179.9° | 180.0° |
C13 | C11 | O12 | C10 | 179.4° | 179.9° |
C11 | C13 | C07 | O06 | 179.0° | 179.7° |
C11 | C13 | C07 | C08 | 0.7° | 0.1° |
C13 | C11 | C10 | C09 | 0.0° | 0.0° |
C13 | C11 | C10 | H101 | 180.0° | 180.0° |
C11 | C13 | C14 | H141 | 15.1° | 180.0° |
C13 | C11 | O12 | H121 | 180.0° | 89.9° |
O12 | C11 | C10 | C09 | 179.4° | 179.9° |
O12 | C11 | C10 | H101 | 0.6° | 0.1° |
C07 | O06 | C05 | C04 | 164.7° | 180.0° |
O06 | C07 | C08 | C09 | 178.3° | 179.7° |
C07 | O06 | C05 | H051 | 43.5° | 60.0° |
C07 | O06 | C05 | H052 | 74.2° | 60.0° |
O06 | C07 | C08 | H081 | 1.7° | 0.2° |
C05 | O06 | C07 | C08 | 6.5° | 0.0° |
O06 | C05 | C04 | H051 | 121.2° | 120.0° |
O06 | C05 | C04 | H052 | 121.2° | 120.0° |
O06 | C05 | C04 | N03 | 11.0° | 62.0° |
O06 | C05 | C04 | C16 | 131.8° | 56.8° |
O06 | C05 | C04 | H041 | 108.3° | 177.4° |
O06 | C05 | H051 | H052 | 116.3° | 120.0° |
C07 | C08 | C09 | C10 | 0.9° | 0.0° |
C07 | C08 | C09 | H081 | 180.0° | 180.0° |
C07 | C08 | C09 | H091 | 179.1° | 180.0° |
C11 | C10 | C09 | H101 | 180.0° | 180.0° |
C11 | C10 | C09 | C08 | 0.9° | 0.0° |
C11 | C10 | C09 | H091 | 179.1° | 180.0° |
C10 | C11 | O12 | H121 | 0.5° | 90.0° |
C05 | C04 | N03 | C16 | 118.2° | 119.7° |
C05 | C04 | N03 | H041 | 117.9° | 120.5° |
C05 | C04 | N03 | C19 | 91.0° | 170.5° |
C05 | C04 | C16 | H041 | 119.1° | 120.6° |
C05 | C04 | C16 | O17 | 147.7° | 172.0° |
C04 | C05 | H051 | H052 | 116.2° | 120.0° |
C05 | C04 | C16 | H162 | 27.4° | 52.1° |
C05 | C04 | C16 | H161 | 91.9° | 68.0° |
N03 | C04 | C16 | H041 | 124.4° | 119.7° |
C04 | N03 | C19 | C18 | 62.4° | 50.8° |
N03 | C04 | C16 | O17 | 31.3° | 52.3° |
C04 | N03 | C19 | H191 | 177.9° | 68.9° |
C04 | N03 | C19 | H192 | 57.2° | 170.5° |
N03 | C04 | C05 | H051 | 110.2° | 58.0° |
N03 | C04 | C05 | H052 | 132.2° | 178.0° |
N03 | C04 | C16 | H162 | 89.1° | 67.6° |
N03 | C04 | C16 | H161 | 151.6° | 172.3° |
C19 | N03 | C04 | C16 | 27.2° | 50.8° |
N03 | C19 | C18 | H191 | 119.7° | 119.7° |
N03 | C19 | C18 | H192 | 119.7° | 119.7° |
N03 | C19 | C18 | O17 | 39.5° | 52.2° |
C19 | N03 | C04 | H041 | 151.2° | 68.9° |
N03 | C19 | C18 | H181 | 81.1° | 172.2° |
N03 | C19 | C18 | H182 | 160.2° | 67.7° |
N03 | C19 | H191 | H192 | 120.9° | 120.5° |
C04 | C16 | O17 | H162 | 120.4° | 119.9° |
C04 | C16 | O17 | H161 | 120.3° | 119.9° |
C04 | C16 | O17 | C18 | 54.8° | 62.4° |
C16 | C04 | C05 | H051 | 10.6° | 176.9° |
C16 | C04 | C05 | H052 | 107.0° | 63.1° |
C04 | C16 | H162 | H161 | 118.9° | 120.1° |
C10 | C09 | C08 | H091 | 180.0° | 180.0° |
C10 | C09 | C08 | H081 | 179.1° | 180.0° |
C08 | C09 | C10 | H101 | 179.1° | 180.0° |
C19 | C18 | O17 | C16 | 18.0° | 62.3° |
C19 | C18 | O17 | H181 | 120.7° | 119.9° |
C19 | C18 | O17 | H182 | 120.7° | 119.9° |
C19 | C18 | H181 | H182 | 117.9° | 120.1° |
C18 | C19 | H191 | H192 | 120.9° | 120.6° |
O17 | C16 | C04 | H041 | 93.2° | 67.4° |
C16 | O17 | C18 | H181 | 138.7° | 177.8° |
C16 | O17 | C18 | H182 | 102.7° | 57.5° |
O17 | C16 | H162 | H161 | 118.9° | 120.1° |
O17 | C18 | H181 | H182 | 117.9° | 120.2° |
O17 | C18 | C19 | H191 | 159.3° | 67.5° |
O17 | C18 | C19 | H192 | 80.1° | 171.9° |
C18 | O17 | C16 | H162 | 65.6° | 57.6° |
C18 | O17 | C16 | H161 | 175.1° | 177.7° |
H041 | C04 | C05 | H051 | 130.5° | 62.5° |
H041 | C04 | C05 | H052 | 12.9° | 57.5° |
H041 | C04 | C16 | H162 | 146.5° | 172.7° |
H041 | C04 | C16 | H161 | 27.2° | 52.6° |
H091 | C09 | C10 | H101 | 0.9° | 0.0° |
H091 | C09 | C08 | H081 | 0.9° | 0.0° |
H181 | C18 | C19 | H191 | 38.6° | 52.5° |
H181 | C18 | C19 | H192 | 159.2° | 68.1° |
H182 | C18 | C19 | H191 | 80.1° | 172.6° |
H182 | C18 | C19 | H192 | 40.5° | 52.0° |
H221 | C22 | C23 | H231 | 1.2° | 0.0° |
H221 | C22 | C21 | H211 | 0.2° | 0.0° |
H262 | C26 | C27 | H271 | 10.8° | 60.0° |
H262 | C26 | C27 | H272 | 108.9° | 180.0° |
H261 | C26 | C27 | H271 | 130.2° | 179.9° |
H261 | C26 | C27 | H272 | 10.4° | 59.9° |
H271 | C27 | O28 | H281 | 59.9° | 59.9° |
H272 | C27 | O28 | H281 | 59.8° | 60.0° |