1UV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O16 | C17 | sing | 1.40Å | 1.37Å | |
O16 | C15 | sing | 1.39Å | 1.38Å | |
C17 | C18 | sing | 1.51Å | 1.49Å | |
C02 | C03 | sing | 1.53Å | 1.50Å | |
C02 | N01 | sing | 1.46Å | 1.45Å | |
C02 | C04 | sing | 1.53Å | 1.51Å | |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C03 | C04 | sing | 1.53Å | 1.47Å | |
O09 | C07 | doub | 1.22Å | 1.28Å | |
C20 | N19 | sing | 1.48Å | 1.44Å | |
C20 | C21 | sing | 1.55Å | 1.49Å | |
N01 | C05 | sing | 1.34Å | 1.36Å | |
N01 | C13 | sing | 1.37Å | 1.40Å | |
C05 | C06 | doub | 1.38Å | 1.37Å | |
C14 | C13 | doub | 1.40Å | 1.46Å | Aromatic |
C14 | C24 | sing | 1.37Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
N19 | C24 | sing | 1.36Å | 1.46Å | |
N19 | C18 | sing | 1.45Å | 1.51Å | |
C24 | C25 | doub | 1.42Å | 1.38Å | Aromatic |
C06 | C07 | sing | 1.47Å | 1.55Å | |
C06 | C10 | sing | 1.47Å | 1.37Å | |
C18 | C22 | sing | 1.55Å | 1.50Å | |
C07 | O08 | sing | 1.35Å | 1.27Å | |
C21 | C22 | sing | 1.54Å | 1.49Å | |
C12 | C10 | sing | 1.47Å | 1.42Å | |
C12 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | O11 | doub | 1.22Å | 1.23Å | |
N23 | C22 | sing | 1.47Å | 1.46Å | |
C25 | C27 | sing | 1.35Å | 1.38Å | Aromatic |
C25 | F26 | sing | 1.35Å | 1.33Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
O08 | H1 | sing | 0.97Å | 0.95Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.10Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
N23 | H231 | sing | 1.01Å | 1.00Å | |
N23 | H232 | sing | 1.01Å | 1.00Å | |
C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | O16 | C15 | 112.5° | 121.4° |
O16 | C17 | C18 | 108.7° | 111.2° |
O16 | C17 | H171 | 109.7° | 109.1° |
O16 | C17 | H172 | 109.6° | 107.8° |
O16 | C15 | C14 | 116.5° | 113.9° |
O16 | C15 | H152 | 107.7° | 108.1° |
O16 | C15 | H151 | 107.7° | 107.5° |
C17 | C18 | N19 | 108.1° | 111.9° |
C17 | C18 | C22 | 117.2° | 110.0° |
C18 | C17 | H171 | 109.6° | 109.5° |
C18 | C17 | H172 | 109.7° | 109.6° |
C17 | C18 | H181 | 108.9° | 109.7° |
C03 | C02 | N01 | 137.8° | 117.5° |
C03 | C02 | C04 | 58.4° | 60.0° |
C02 | C03 | C04 | 61.2° | 60.0° |
C03 | C02 | H021 | 110.0° | 117.5° |
C02 | C03 | H032 | 119.8° | 117.5° |
C02 | C03 | H031 | 119.8° | 117.5° |
N01 | C02 | C04 | 115.8° | 117.5° |
C02 | N01 | C05 | 114.3° | 116.0° |
C02 | N01 | C13 | 124.1° | 121.3° |
N01 | C02 | H021 | 110.7° | 115.6° |
C02 | C04 | C03 | 60.4° | 60.0° |
C04 | C02 | H021 | 109.8° | 117.5° |
C02 | C04 | H042 | 119.9° | 117.5° |
C02 | C04 | H041 | 119.9° | 117.5° |
C15 | C14 | C13 | 125.9° | 116.1° |
C15 | C14 | C24 | 113.6° | 123.6° |
C14 | C15 | H152 | 107.7° | 109.1° |
C14 | C15 | H151 | 107.7° | 108.8° |
C04 | C03 | H032 | 119.8° | 117.5° |
C04 | C03 | H031 | 119.8° | 117.5° |
C03 | C04 | H042 | 119.9° | 117.5° |
C03 | C04 | H041 | 119.9° | 117.5° |
O09 | C07 | C06 | 116.6° | 120.0° |
O09 | C07 | O08 | 122.9° | 120.0° |
N19 | C20 | C21 | 106.3° | 104.2° |
C20 | N19 | C24 | 140.1° | 114.5° |
C20 | N19 | C18 | 101.6° | 107.0° |
N19 | C20 | H202 | 110.3° | 110.4° |
N19 | C20 | H201 | 110.3° | 110.5° |
C20 | C21 | C22 | 106.6° | 105.0° |
C21 | C20 | H202 | 110.2° | 110.5° |
C21 | C20 | H201 | 110.3° | 110.6° |
C20 | C21 | H211 | 110.2° | 110.4° |
C20 | C21 | H212 | 110.2° | 110.4° |
C05 | N01 | C13 | 121.5° | 122.4° |
N01 | C05 | C06 | 122.5° | 121.3° |
N01 | C05 | H051 | 118.8° | 119.1° |
N01 | C13 | C14 | 126.8° | 124.2° |
N01 | C13 | C12 | 115.7° | 117.4° |
C05 | C06 | C07 | 116.6° | 121.1° |
C05 | C06 | C10 | 120.1° | 117.9° |
C06 | C05 | H051 | 118.7° | 119.6° |
C13 | C14 | C24 | 120.6° | 120.2° |
C14 | C13 | C12 | 117.4° | 118.2° |
C14 | C24 | N19 | 123.9° | 130.0° |
C14 | C24 | C25 | 120.0° | 118.1° |
C13 | C12 | C10 | 121.9° | 119.1° |
C13 | C12 | C27 | 119.4° | 119.5° |
C24 | N19 | C18 | 117.9° | 126.4° |
N19 | C24 | C25 | 116.0° | 111.9° |
N19 | C18 | C22 | 105.2° | 105.3° |
N19 | C18 | H181 | 108.6° | 109.9° |
C24 | C25 | C27 | 120.6° | 122.0° |
C24 | C25 | F26 | 119.4° | 118.9° |
C07 | C06 | C10 | 123.2° | 120.9° |
C06 | C07 | O08 | 120.5° | 120.0° |
C06 | C10 | C12 | 118.3° | 116.8° |
C06 | C10 | O11 | 116.1° | 121.5° |
C18 | C22 | C21 | 104.2° | 105.2° |
C18 | C22 | N23 | 114.7° | 111.8° |
C22 | C18 | H181 | 108.7° | 110.0° |
C18 | C22 | H221 | 108.4° | 110.0° |
C07 | O08 | H1 | 109.5° | 117.0° |
C21 | C22 | N23 | 111.7° | 110.2° |
C22 | C21 | H211 | 110.2° | 110.3° |
C22 | C21 | H212 | 110.2° | 110.3° |
C21 | C22 | H221 | 108.6° | 109.8° |
C10 | C12 | C27 | 118.7° | 121.3° |
C12 | C10 | O11 | 125.7° | 121.6° |
C12 | C27 | C25 | 121.9° | 119.3° |
C12 | C27 | H271 | 119.1° | 120.4° |
N23 | C22 | H221 | 109.0° | 109.7° |
C22 | N23 | H231 | 109.5° | 111.0° |
C22 | N23 | H232 | 109.4° | 111.0° |
C27 | C25 | F26 | 120.0° | 119.2° |
C25 | C27 | H271 | 119.0° | 120.3° |
H032 | C03 | H031 | 109.4° | 115.6° |
H042 | C04 | H041 | 109.5° | 115.5° |
H152 | C15 | H151 | 109.5° | 109.4° |
H171 | C17 | H172 | 109.5° | 109.6° |
H202 | C20 | H201 | 109.4° | 110.4° |
H211 | C21 | H212 | 109.5° | 110.3° |
H231 | N23 | H232 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C17 | C18 | H171 | 119.9° | 120.7° |
O16 | C17 | C18 | H172 | 119.9° | 119.0° |
C17 | O16 | C15 | C14 | 102.7° | 72.7° |
O16 | C17 | C18 | N19 | 38.7° | 64.3° |
O16 | C17 | C18 | C22 | 157.2° | 179.1° |
C17 | O16 | C15 | H152 | 18.3° | 48.6° |
C17 | O16 | C15 | H151 | 136.2° | 166.7° |
O16 | C17 | H171 | H172 | 120.3° | 117.8° |
O16 | C17 | C18 | H181 | 79.1° | 58.0° |
C15 | O16 | C17 | C18 | 53.4° | 86.4° |
O16 | C15 | C14 | H152 | 121.0° | 120.8° |
O16 | C15 | C14 | H151 | 121.0° | 119.9° |
O16 | C15 | C14 | C13 | 140.6° | 147.7° |
O16 | C15 | C14 | C24 | 38.6° | 28.2° |
O16 | C15 | H152 | H151 | 116.8° | 116.8° |
C15 | O16 | C17 | H171 | 173.3° | 34.5° |
C15 | O16 | C17 | H172 | 66.5° | 153.4° |
C17 | C18 | N19 | C20 | 87.4° | 83.9° |
C17 | C18 | N19 | C24 | 86.5° | 55.8° |
C17 | C18 | N19 | C22 | 125.9° | 119.4° |
C17 | C18 | N19 | H181 | 117.9° | 122.2° |
C17 | C18 | C22 | H181 | 123.9° | 121.0° |
C17 | C18 | C22 | C21 | 96.7° | 100.7° |
C17 | C18 | C22 | N23 | 25.7° | 18.9° |
C18 | C17 | H171 | H172 | 120.3° | 120.3° |
C17 | C18 | C22 | H221 | 147.8° | 141.1° |
C03 | C02 | N01 | C04 | 70.6° | 68.6° |
C03 | C02 | N01 | H021 | 163.6° | 145.6° |
C03 | C02 | C04 | H021 | 101.8° | 107.4° |
C02 | C03 | C04 | H032 | 109.8° | 107.5° |
C02 | C03 | C04 | H031 | 109.8° | 107.5° |
C03 | C02 | N01 | C05 | 50.9° | 65.8° |
C03 | C02 | N01 | C13 | 125.3° | 108.6° |
C02 | C03 | H032 | H031 | 144.1° | 145.7° |
C03 | C02 | C04 | H042 | 109.6° | 107.6° |
C03 | C02 | C04 | H041 | 109.6° | 107.5° |
N01 | C02 | C04 | H021 | 126.3° | 145.1° |
C02 | N01 | C05 | C13 | 176.3° | 174.4° |
C02 | N01 | C05 | C06 | 177.5° | 153.5° |
C02 | N01 | C13 | C14 | 3.8° | 36.7° |
C02 | N01 | C13 | C12 | 177.4° | 148.2° |
N01 | C02 | C03 | H032 | 155.4° | 145.0° |
N01 | C02 | C03 | H031 | 15.0° | 0.1° |
N01 | C02 | C04 | H042 | 22.4° | 0.1° |
N01 | C02 | C04 | H041 | 118.5° | 145.0° |
C02 | N01 | C05 | H051 | 2.5° | 26.5° |
C04 | C02 | N01 | C05 | 121.5° | 2.8° |
C04 | C02 | N01 | C13 | 54.7° | 177.2° |
C02 | C04 | H042 | H041 | 144.5° | 145.6° |
C15 | C14 | C13 | N01 | 0.2° | 18.8° |
C15 | C14 | C13 | C24 | 179.1° | 176.1° |
C15 | C14 | C13 | C12 | 178.6° | 156.3° |
C15 | C14 | C24 | N19 | 0.4° | 13.4° |
C15 | C14 | C24 | C25 | 178.9° | 165.2° |
C14 | C15 | H152 | H151 | 116.8° | 118.9° |
C04 | C03 | H032 | H031 | 144.1° | 145.7° |
C03 | C04 | H042 | H041 | 144.5° | 145.8° |
O09 | C07 | C06 | C05 | 30.3° | 0.1° |
O09 | C07 | C06 | O08 | 178.6° | 179.9° |
O09 | C07 | C06 | C10 | 148.3° | 179.7° |
O09 | C07 | O08 | H1 | 0.0° | 0.1° |
N19 | C20 | C21 | H202 | 119.5° | 118.6° |
N19 | C20 | C21 | H201 | 119.5° | 118.8° |
C20 | N19 | C24 | C14 | 133.4° | 91.6° |
C20 | N19 | C24 | C18 | 170.6° | 137.2° |
C20 | N19 | C24 | C25 | 46.0° | 89.8° |
C20 | N19 | C18 | C22 | 38.5° | 35.5° |
N19 | C20 | C21 | C22 | 24.9° | 22.6° |
C20 | N19 | C18 | H181 | 154.7° | 153.9° |
N19 | C20 | H202 | H201 | 121.5° | 122.5° |
N19 | C20 | C21 | H211 | 94.6° | 96.3° |
N19 | C20 | C21 | H212 | 144.4° | 141.4° |
C21 | C20 | N19 | C24 | 149.9° | 178.3° |
C21 | C20 | N19 | C18 | 38.6° | 36.6° |
C20 | C21 | C22 | C18 | 0.1° | 1.9° |
C20 | C21 | C22 | H211 | 119.6° | 119.0° |
C20 | C21 | C22 | H212 | 119.6° | 118.9° |
C20 | C21 | C22 | N23 | 124.3° | 118.8° |
C21 | C20 | H202 | H201 | 121.4° | 122.7° |
C20 | C21 | H211 | H212 | 121.4° | 122.3° |
C20 | C21 | C22 | H221 | 115.5° | 120.2° |
N01 | C05 | C06 | H051 | 180.0° | 180.0° |
C05 | N01 | C13 | C14 | 179.7° | 149.2° |
C05 | N01 | C13 | C12 | 1.5° | 25.9° |
N01 | C05 | C06 | C07 | 178.6° | 179.4° |
N01 | C05 | C06 | C10 | 0.0° | 1.0° |
C05 | N01 | C02 | H021 | 112.7° | 148.5° |
C13 | N01 | C05 | C06 | 1.2° | 20.9° |
N01 | C13 | C14 | C12 | 178.7° | 175.1° |
N01 | C13 | C14 | C24 | 179.3° | 165.1° |
N01 | C13 | C12 | C10 | 0.8° | 11.5° |
N01 | C13 | C12 | C27 | 179.3° | 166.9° |
C13 | N01 | C02 | H021 | 71.1° | 37.0° |
C13 | N01 | C05 | H051 | 178.8° | 159.1° |
C05 | C06 | C07 | C10 | 178.6° | 179.6° |
C05 | C06 | C07 | O08 | 151.1° | 180.0° |
C05 | C06 | C10 | C12 | 0.7° | 11.7° |
C05 | C06 | C10 | O11 | 179.9° | 169.3° |
C13 | C14 | C24 | N19 | 179.7° | 170.8° |
C13 | C14 | C24 | C25 | 0.3° | 10.6° |
C14 | C13 | C12 | C10 | 179.7° | 164.0° |
C14 | C13 | C12 | C27 | 0.4° | 17.6° |
C13 | C14 | C15 | H152 | 98.4° | 91.5° |
C13 | C14 | C15 | H151 | 19.6° | 27.8° |
C24 | C14 | C13 | C12 | 0.5° | 19.8° |
C14 | C24 | N19 | C25 | 179.4° | 178.6° |
C14 | C24 | N19 | C18 | 37.2° | 45.6° |
C14 | C24 | C25 | C27 | 0.1° | 0.9° |
C14 | C24 | C25 | F26 | 180.0° | 179.1° |
C24 | C14 | C15 | H152 | 82.4° | 92.6° |
C24 | C14 | C15 | H151 | 159.6° | 148.1° |
C13 | C12 | C10 | C06 | 0.2° | 6.3° |
C13 | C12 | C10 | C27 | 179.9° | 178.4° |
C13 | C12 | C10 | O11 | 179.3° | 174.7° |
C13 | C12 | C27 | C25 | 0.1° | 6.5° |
C13 | C12 | C27 | H271 | 179.9° | 173.6° |
C24 | N19 | C18 | C22 | 147.7° | 175.2° |
N19 | C24 | C25 | C27 | 179.3° | 178.0° |
N19 | C24 | C25 | F26 | 0.6° | 2.1° |
C24 | N19 | C18 | H181 | 31.5° | 66.4° |
C24 | N19 | C20 | H202 | 30.4° | 59.6° |
C24 | N19 | C20 | H201 | 90.6° | 62.8° |
C18 | N19 | C24 | C25 | 143.4° | 133.1° |
N19 | C18 | C22 | H181 | 116.1° | 118.3° |
N19 | C18 | C22 | C21 | 23.3° | 20.0° |
N19 | C18 | C22 | N23 | 145.8° | 139.6° |
N19 | C18 | C17 | H171 | 81.2° | 56.4° |
N19 | C18 | C17 | H172 | 158.5° | 176.7° |
C18 | N19 | C20 | H202 | 158.1° | 155.3° |
C18 | N19 | C20 | H201 | 80.9° | 82.3° |
N19 | C18 | C22 | H221 | 92.2° | 98.2° |
C24 | C25 | C27 | C12 | 0.2° | 2.9° |
C24 | C25 | C27 | F26 | 179.9° | 179.9° |
C24 | C25 | C27 | H271 | 179.8° | 177.1° |
C07 | C06 | C10 | C12 | 179.2° | 167.9° |
C07 | C06 | C10 | O11 | 1.6° | 11.1° |
C07 | C06 | C05 | H051 | 1.4° | 0.6° |
C06 | C07 | O08 | H1 | 178.5° | 180.0° |
C10 | C06 | C07 | O08 | 30.3° | 0.4° |
C06 | C10 | C12 | O11 | 179.1° | 178.9° |
C06 | C10 | C12 | C27 | 179.6° | 175.3° |
C10 | C06 | C05 | H051 | 180.0° | 178.9° |
C18 | C22 | C21 | N23 | 124.4° | 120.7° |
C18 | C22 | C21 | H221 | 115.4° | 118.3° |
C18 | C22 | N23 | H221 | 121.7° | 122.4° |
C22 | C18 | C17 | H171 | 37.3° | 60.2° |
C22 | C18 | C17 | H172 | 83.0° | 60.1° |
C18 | C22 | C21 | H211 | 119.5° | 117.1° |
C18 | C22 | C21 | H212 | 119.6° | 120.8° |
C18 | C22 | N23 | H231 | 180.0° | 180.0° |
C18 | C22 | N23 | H232 | 60.0° | 56.0° |
C21 | C22 | N23 | H221 | 119.9° | 121.0° |
C21 | C22 | C18 | H181 | 139.4° | 138.3° |
C22 | C21 | C20 | H202 | 144.4° | 141.2° |
C22 | C21 | C20 | H201 | 94.6° | 96.2° |
C22 | C21 | H211 | H212 | 121.3° | 122.1° |
C21 | C22 | N23 | H231 | 61.7° | 63.4° |
C21 | C22 | N23 | H232 | 58.3° | 60.6° |
C10 | C12 | C27 | C25 | 179.9° | 175.1° |
C10 | C12 | C27 | H271 | 0.0° | 4.8° |
C27 | C12 | C10 | O11 | 0.5° | 3.7° |
C12 | C27 | C25 | H271 | 180.0° | 180.0° |
C12 | C27 | C25 | F26 | 179.9° | 177.1° |
N23 | C22 | C18 | H181 | 98.1° | 102.0° |
N23 | C22 | C21 | H211 | 116.1° | 122.2° |
N23 | C22 | C21 | H212 | 4.8° | 0.1° |
C22 | N23 | H231 | H232 | 120.0° | 124.0° |
F26 | C25 | C27 | H271 | 0.1° | 3.0° |
H021 | C02 | C03 | H032 | 8.3° | 0.0° |
H021 | C02 | C03 | H031 | 148.7° | 145.0° |
H021 | C02 | C04 | H042 | 148.6° | 145.0° |
H021 | C02 | C04 | H041 | 7.8° | 0.1° |
H032 | C03 | C04 | H042 | 140.6° | 145.1° |
H032 | C03 | C04 | H041 | 0.2° | 0.0° |
H031 | C03 | C04 | H042 | 0.2° | 0.0° |
H031 | C03 | C04 | H041 | 140.6° | 145.0° |
H171 | C17 | C18 | H181 | 161.0° | 178.7° |
H172 | C17 | C18 | H181 | 40.8° | 61.1° |
H181 | C18 | C22 | H221 | 23.9° | 20.2° |
H202 | C20 | C21 | H211 | 24.9° | 22.3° |
H202 | C20 | C21 | H212 | 96.0° | 99.9° |
H201 | C20 | C21 | H211 | 145.8° | 144.9° |
H201 | C20 | C21 | H212 | 24.9° | 22.7° |
H211 | C21 | C22 | H221 | 4.1° | 1.2° |
H212 | C21 | C22 | H221 | 124.9° | 120.9° |
H221 | C22 | N23 | H231 | 58.2° | 57.6° |
H221 | C22 | N23 | H232 | 178.3° | 178.4° |