UCK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | sing | 1.43Å | 1.38Å | |
C02 | C03 | sing | 1.55Å | 1.51Å | |
C02 | C26 | sing | 1.55Å | 1.47Å | |
C03 | C04 | sing | 1.54Å | 1.50Å | |
C04 | C05 | sing | 1.51Å | 1.58Å | |
C04 | N16 | sing | 1.47Å | 1.47Å | |
C05 | N06 | sing | 1.35Å | 1.48Å | |
C05 | O15 | doub | 1.21Å | 1.23Å | |
N06 | C07 | sing | 1.47Å | 1.45Å | |
C07 | C08 | sing | 1.51Å | 1.50Å | |
C08 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
C08 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C11 | CL1 | sing | 1.74Å | 1.75Å | |
C11 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
N16 | C17 | sing | 1.35Å | 1.51Å | |
N16 | C26 | sing | 1.47Å | 1.44Å | |
C17 | C18 | sing | 1.48Å | 1.51Å | |
C17 | O25 | doub | 1.22Å | 1.24Å | |
C18 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
C18 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
C19 | CL2 | sing | 1.74Å | 1.71Å | |
C19 | C21 | doub | 1.38Å | 1.35Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
O01 | H01 | sing | 0.97Å | 0.95Å | |
C02 | H02 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C04 | H04 | sing | 1.09Å | 1.10Å | |
N06 | H06 | sing | 0.97Å | 1.00Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 112.8° | 111.0° |
O01 | C02 | C26 | 107.3° | 111.0° |
C02 | O01 | H01 | 109.5° | 114.0° |
O01 | C02 | H02 | 112.1° | 110.9° |
C03 | C02 | C26 | 103.5° | 101.6° |
C02 | C03 | C04 | 101.8° | 103.0° |
C03 | C02 | H02 | 110.1° | 111.0° |
C02 | C03 | H031 | 111.3° | 110.7° |
C02 | C03 | H032 | 111.4° | 110.8° |
C02 | C26 | N16 | 103.8° | 104.8° |
C26 | C02 | H02 | 110.7° | 111.0° |
C02 | C26 | H261 | 110.8° | 110.4° |
C02 | C26 | H262 | 110.9° | 110.3° |
C03 | C04 | C05 | 111.4° | 109.9° |
C03 | C04 | N16 | 105.6° | 107.3° |
C04 | C03 | H031 | 111.4° | 110.7° |
C04 | C03 | H032 | 111.3° | 110.7° |
C03 | C04 | H04 | 107.2° | 109.9° |
C05 | C04 | N16 | 118.3° | 109.9° |
C04 | C05 | N06 | 118.4° | 119.9° |
C04 | C05 | O15 | 120.9° | 120.0° |
C05 | C04 | H04 | 106.3° | 109.9° |
C04 | N16 | C17 | 124.6° | 125.7° |
C04 | N16 | C26 | 108.8° | 108.7° |
N16 | C04 | H04 | 107.6° | 110.0° |
N06 | C05 | O15 | 120.7° | 120.0° |
C05 | N06 | C07 | 123.7° | 120.0° |
C05 | N06 | H06 | 118.2° | 120.1° |
N06 | C07 | C08 | 111.2° | 109.5° |
C07 | N06 | H06 | 118.1° | 119.9° |
N06 | C07 | H071 | 109.0° | 109.5° |
N06 | C07 | H072 | 109.0° | 109.5° |
C07 | C08 | C09 | 122.1° | 120.0° |
C07 | C08 | C14 | 118.2° | 120.0° |
C08 | C07 | H071 | 109.0° | 109.5° |
C08 | C07 | H072 | 109.0° | 109.5° |
C09 | C08 | C14 | 119.8° | 120.0° |
C08 | C09 | C10 | 119.7° | 120.0° |
C08 | C09 | H09 | 120.1° | 120.0° |
C08 | C14 | C13 | 120.6° | 120.0° |
C08 | C14 | H14 | 119.7° | 120.0° |
C09 | C10 | C11 | 119.8° | 120.0° |
C10 | C09 | H09 | 120.2° | 120.0° |
C09 | C10 | H10 | 120.1° | 120.0° |
C10 | C11 | CL1 | 122.3° | 120.0° |
C10 | C11 | C13 | 120.1° | 120.0° |
C11 | C10 | H10 | 120.1° | 120.0° |
CL1 | C11 | C13 | 117.5° | 120.0° |
C11 | C13 | C14 | 119.9° | 120.0° |
C11 | C13 | H13 | 120.0° | 120.0° |
C13 | C14 | H14 | 119.7° | 120.0° |
C14 | C13 | H13 | 120.0° | 120.0° |
C17 | N16 | C26 | 126.6° | 125.6° |
N16 | C17 | C18 | 120.6° | 120.0° |
N16 | C17 | O25 | 120.3° | 120.0° |
N16 | C26 | H261 | 110.9° | 110.4° |
N16 | C26 | H262 | 110.9° | 110.4° |
C18 | C17 | O25 | 119.0° | 119.9° |
C17 | C18 | C19 | 118.8° | 120.1° |
C17 | C18 | C24 | 120.2° | 120.1° |
C19 | C18 | C24 | 120.9° | 119.7° |
C18 | C19 | CL2 | 120.5° | 120.1° |
C18 | C19 | C21 | 120.3° | 119.8° |
C18 | C24 | C23 | 118.4° | 119.9° |
C18 | C24 | H24 | 120.8° | 120.1° |
CL2 | C19 | C21 | 119.2° | 120.1° |
C19 | C21 | C22 | 119.0° | 120.1° |
C19 | C21 | H21 | 120.5° | 120.0° |
C21 | C22 | C23 | 120.7° | 120.3° |
C22 | C21 | H21 | 120.5° | 119.9° |
C21 | C22 | H22 | 119.7° | 119.8° |
C22 | C23 | C24 | 120.6° | 120.2° |
C23 | C22 | H22 | 119.7° | 119.9° |
C22 | C23 | H23 | 119.7° | 119.9° |
C23 | C24 | H24 | 120.7° | 120.0° |
C24 | C23 | H23 | 119.7° | 119.9° |
H031 | C03 | H032 | 109.5° | 110.8° |
H261 | C26 | H262 | 109.5° | 110.4° |
H071 | C07 | H072 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C26 | 115.6° | 118.1° |
O01 | C02 | C03 | H02 | 126.0° | 123.8° |
O01 | C02 | C26 | H02 | 122.5° | 123.8° |
O01 | C02 | C03 | C04 | 76.5° | 82.5° |
O01 | C02 | C26 | N16 | 80.8° | 81.1° |
O01 | C02 | C03 | H031 | 42.2° | 35.8° |
O01 | C02 | C03 | H032 | 164.7° | 159.1° |
O01 | C02 | C26 | H261 | 160.1° | 160.1° |
O01 | C02 | C26 | H262 | 38.3° | 37.8° |
C03 | C02 | C26 | H02 | 118.0° | 118.1° |
C02 | C03 | C04 | H031 | 118.7° | 118.3° |
C02 | C03 | C04 | H032 | 118.8° | 118.4° |
C02 | C03 | C04 | C05 | 154.4° | 141.6° |
C02 | C03 | C04 | N16 | 24.8° | 22.2° |
C03 | C02 | C26 | N16 | 38.7° | 37.0° |
C03 | C02 | O01 | H01 | 180.0° | 180.0° |
C02 | C03 | H031 | H032 | 123.6° | 123.3° |
C03 | C02 | C26 | H261 | 80.4° | 81.9° |
C03 | C02 | C26 | H262 | 157.7° | 155.8° |
C02 | C03 | C04 | H04 | 89.7° | 97.3° |
C26 | C02 | C03 | C04 | 39.1° | 35.5° |
C02 | C26 | N16 | C04 | 23.1° | 24.2° |
C02 | C26 | N16 | C17 | 154.3° | 155.9° |
C02 | C26 | N16 | H261 | 119.1° | 118.9° |
C02 | C26 | N16 | H262 | 119.1° | 118.8° |
C26 | C02 | O01 | H01 | 66.7° | 67.8° |
C26 | C02 | C03 | H031 | 157.8° | 153.9° |
C26 | C02 | C03 | H032 | 79.7° | 82.8° |
C02 | C26 | H261 | H262 | 122.6° | 122.2° |
C03 | C04 | C05 | N16 | 122.6° | 117.8° |
C03 | C04 | C05 | H04 | 116.5° | 121.0° |
C03 | C04 | N16 | H04 | 114.3° | 119.5° |
C03 | C04 | C05 | N06 | 71.3° | 80.0° |
C03 | C04 | C05 | O15 | 109.4° | 100.0° |
C03 | C04 | N16 | C17 | 179.1° | 179.0° |
C03 | C04 | N16 | C26 | 1.6° | 1.1° |
C04 | C03 | C02 | H02 | 157.4° | 153.6° |
C04 | C03 | H031 | H032 | 123.6° | 123.2° |
C05 | C04 | N16 | H04 | 120.3° | 121.1° |
C04 | C05 | N06 | O15 | 179.3° | 180.0° |
C04 | C05 | N06 | C07 | 174.8° | 180.0° |
C05 | C04 | N16 | C17 | 55.5° | 61.6° |
C05 | C04 | N16 | C26 | 127.1° | 118.4° |
C05 | C04 | C03 | H031 | 86.8° | 100.1° |
C05 | C04 | C03 | H032 | 35.7° | 23.2° |
C04 | C05 | N06 | H06 | 5.2° | 0.0° |
N16 | C04 | C05 | N06 | 166.1° | 162.2° |
N16 | C04 | C05 | O15 | 13.2° | 17.8° |
C04 | N16 | C17 | C26 | 177.0° | 180.0° |
C04 | N16 | C17 | C18 | 179.4° | 174.7° |
C04 | N16 | C17 | O25 | 2.9° | 5.3° |
N16 | C04 | C03 | H031 | 143.5° | 140.5° |
N16 | C04 | C03 | H032 | 93.9° | 96.2° |
C04 | N16 | C26 | H261 | 95.9° | 94.7° |
C04 | N16 | C26 | H262 | 142.2° | 142.9° |
C05 | N06 | C07 | H06 | 180.0° | 180.0° |
C05 | N06 | C07 | C08 | 108.0° | 180.0° |
N06 | C05 | C04 | H04 | 45.2° | 41.0° |
C05 | N06 | C07 | H071 | 12.2° | 60.0° |
C05 | N06 | C07 | H072 | 131.7° | 60.0° |
O15 | C05 | N06 | C07 | 5.9° | 0.0° |
O15 | C05 | C04 | H04 | 134.1° | 139.0° |
O15 | C05 | N06 | H06 | 174.1° | 180.0° |
N06 | C07 | C08 | H071 | 120.3° | 120.0° |
N06 | C07 | C08 | H072 | 120.3° | 120.0° |
N06 | C07 | C08 | C09 | 169.0° | 90.0° |
N06 | C07 | C08 | C14 | 9.0° | 90.3° |
N06 | C07 | H071 | H072 | 119.2° | 120.0° |
C07 | C08 | C09 | C14 | 178.0° | 179.7° |
C07 | C08 | C09 | C10 | 178.1° | 180.0° |
C07 | C08 | C14 | C13 | 176.1° | 179.8° |
C08 | C07 | N06 | H06 | 72.0° | 0.0° |
C08 | C07 | H071 | H072 | 119.2° | 120.0° |
C07 | C08 | C09 | H09 | 1.9° | 0.0° |
C07 | C08 | C14 | H14 | 3.9° | 0.0° |
C08 | C09 | C10 | H09 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.9° | 0.0° |
C09 | C08 | C14 | C13 | 1.9° | 0.5° |
C09 | C08 | C07 | H071 | 48.7° | 30.0° |
C09 | C08 | C07 | H072 | 70.7° | 150.0° |
C09 | C08 | C14 | H14 | 178.1° | 179.7° |
C08 | C09 | C10 | H10 | 179.1° | 179.9° |
C14 | C08 | C09 | C10 | 0.1° | 0.3° |
C08 | C14 | C13 | C11 | 3.2° | 0.5° |
C08 | C14 | C13 | H14 | 180.0° | 179.7° |
C14 | C08 | C07 | H071 | 129.3° | 149.7° |
C14 | C08 | C07 | H072 | 111.3° | 29.7° |
C14 | C08 | C09 | H09 | 179.9° | 179.7° |
C08 | C14 | C13 | H13 | 176.8° | 179.7° |
C09 | C10 | C11 | H10 | 180.0° | 179.9° |
C09 | C10 | C11 | CL1 | 177.7° | 180.0° |
C09 | C10 | C11 | C13 | 0.3° | 0.1° |
C10 | C11 | CL1 | C13 | 177.4° | 179.9° |
C10 | C11 | C13 | C14 | 2.4° | 0.2° |
C11 | C10 | C09 | H09 | 179.1° | 180.0° |
C10 | C11 | C13 | H13 | 177.6° | 180.0° |
CL1 | C11 | C13 | C14 | 179.9° | 179.7° |
CL1 | C11 | C10 | H10 | 2.3° | 0.1° |
CL1 | C11 | C13 | H13 | 0.1° | 0.1° |
C11 | C13 | C14 | H13 | 180.0° | 179.8° |
C11 | C13 | C14 | H14 | 176.8° | 179.8° |
C13 | C11 | C10 | H10 | 179.7° | 180.0° |
N16 | C17 | C18 | O25 | 176.5° | 179.9° |
N16 | C17 | C18 | C19 | 81.3° | 142.4° |
N16 | C17 | C18 | C24 | 97.0° | 37.8° |
C17 | N16 | C26 | H261 | 86.7° | 85.3° |
C17 | N16 | C26 | H262 | 35.2° | 37.1° |
C17 | N16 | C04 | H04 | 64.8° | 59.5° |
C26 | N16 | C17 | C18 | 3.6° | 5.3° |
C26 | N16 | C17 | O25 | 180.0° | 174.8° |
N16 | C26 | C02 | H02 | 156.7° | 155.1° |
N16 | C26 | H261 | H262 | 122.6° | 122.3° |
C26 | N16 | C04 | H04 | 112.7° | 120.5° |
C17 | C18 | C19 | C24 | 178.3° | 179.8° |
C17 | C18 | C19 | CL2 | 0.9° | 0.1° |
C17 | C18 | C19 | C21 | 178.5° | 180.0° |
C17 | C18 | C24 | C23 | 178.7° | 179.7° |
C17 | C18 | C24 | H24 | 1.3° | 0.1° |
O25 | C17 | C18 | C19 | 95.2° | 37.7° |
O25 | C17 | C18 | C24 | 86.5° | 142.1° |
C18 | C19 | CL2 | C21 | 177.6° | 179.9° |
C18 | C19 | C21 | C22 | 3.0° | 0.1° |
C19 | C18 | C24 | C23 | 0.4° | 0.6° |
C19 | C18 | C24 | H24 | 179.6° | 179.7° |
C18 | C19 | C21 | H21 | 177.0° | 180.0° |
C24 | C18 | C19 | CL2 | 179.2° | 179.7° |
C24 | C18 | C19 | C21 | 3.2° | 0.2° |
C18 | C24 | C23 | C22 | 2.4° | 0.6° |
C18 | C24 | C23 | H24 | 180.0° | 179.7° |
C18 | C24 | C23 | H23 | 177.6° | 179.7° |
CL2 | C19 | C21 | C22 | 179.4° | 180.0° |
CL2 | C19 | C21 | H21 | 0.6° | 0.1° |
C19 | C21 | C22 | H21 | 180.0° | 179.9° |
C19 | C21 | C22 | C23 | 0.2° | 0.1° |
C19 | C21 | C22 | H22 | 179.9° | 179.9° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 2.6° | 0.3° |
C21 | C22 | C23 | H23 | 177.4° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.7° |
C22 | C23 | C24 | H24 | 177.6° | 179.7° |
C23 | C22 | C21 | H21 | 179.8° | 180.0° |
C24 | C23 | C22 | H22 | 177.3° | 179.7° |
H01 | O01 | C02 | H02 | 55.0° | 56.1° |
H02 | C02 | C03 | H031 | 83.8° | 88.0° |
H02 | C02 | C03 | H032 | 38.7° | 35.3° |
H02 | C02 | C26 | H261 | 37.6° | 36.2° |
H02 | C02 | C26 | H262 | 84.3° | 86.1° |
H031 | C03 | C04 | H04 | 29.0° | 21.0° |
H032 | C03 | C04 | H04 | 151.6° | 144.3° |
H06 | N06 | C07 | H071 | 167.8° | 120.0° |
H06 | N06 | C07 | H072 | 48.3° | 120.0° |
H09 | C09 | C10 | H10 | 0.9° | 0.1° |
H14 | C14 | C13 | H13 | 3.1° | 0.0° |
H24 | C24 | C23 | H23 | 2.4° | 0.0° |
H21 | C21 | C22 | H22 | 0.1° | 0.0° |
H22 | C22 | C23 | H23 | 2.6° | 0.0° |