KUX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | N25 | doub | 1.32Å | 1.33Å | Aromatic |
C24 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
N25 | C26 | sing | 1.33Å | 1.31Å | Aromatic |
N23 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
C26 | N27 | sing | 1.38Å | 1.44Å | |
C26 | C28 | doub | 1.40Å | 1.43Å | Aromatic |
C22 | C28 | sing | 1.41Å | 1.37Å | Aromatic |
C22 | N21 | sing | 1.37Å | 1.36Å | Aromatic |
C28 | N29 | sing | 1.35Å | 1.36Å | Aromatic |
O19 | C18 | sing | 1.43Å | 1.47Å | |
N21 | C20 | sing | 1.46Å | 1.44Å | |
N21 | C30 | sing | 1.36Å | 1.35Å | Aromatic |
C18 | C20 | sing | 1.54Å | 1.62Å | |
C18 | C16 | sing | 1.55Å | 1.26Å | |
N29 | C30 | doub | 1.30Å | 1.35Å | Aromatic |
C20 | O31 | sing | 1.45Å | 1.30Å | |
C16 | O17 | sing | 1.43Å | 1.49Å | |
C16 | C15 | sing | 1.54Å | 1.56Å | |
O31 | C15 | sing | 1.44Å | 1.51Å | |
C15 | C14 | sing | 1.53Å | 1.43Å | |
C14 | O13 | sing | 1.43Å | 1.41Å | |
O34 | C10 | doub | 1.22Å | 1.18Å | |
C08 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
C08 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
C07 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
O13 | S12 | sing | 1.52Å | 1.65Å | |
C10 | C09 | sing | 1.48Å | 1.51Å | |
C10 | N11 | sing | 1.35Å | 1.43Å | |
C09 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
C04 | C05 | sing | 1.43Å | 1.51Å | |
C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | N06 | trip | 1.14Å | 1.10Å | |
S12 | N11 | sing | 1.66Å | 1.67Å | |
S12 | O32 | doub | 1.42Å | 1.49Å | |
S12 | O33 | doub | 1.42Å | 1.48Å | |
C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
C02 | O01 | sing | 1.36Å | 1.39Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
N27 | H272 | sing | 0.97Å | 1.00Å | |
N27 | H271 | sing | 0.97Å | 1.00Å | |
O01 | H011 | sing | 0.97Å | 0.95Å | |
O17 | H171 | sing | 0.97Å | 0.95Å | |
O19 | H191 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N25 | C24 | N23 | 123.5° | 122.4° |
C24 | N25 | C26 | 121.4° | 121.2° |
N25 | C24 | H241 | 118.2° | 118.8° |
C24 | N23 | C22 | 117.2° | 120.6° |
N23 | C24 | H241 | 118.3° | 118.8° |
N25 | C26 | N27 | 121.1° | 120.7° |
N25 | C26 | C28 | 118.2° | 118.5° |
N23 | C22 | C28 | 121.3° | 119.1° |
N23 | C22 | N21 | 131.8° | 134.9° |
N27 | C26 | C28 | 120.7° | 120.8° |
C26 | N27 | H272 | 109.5° | 119.9° |
C26 | N27 | H271 | 109.4° | 120.0° |
C26 | C28 | C22 | 118.4° | 118.1° |
C26 | C28 | N29 | 133.6° | 134.7° |
C28 | C22 | N21 | 106.9° | 106.0° |
C22 | C28 | N29 | 108.0° | 107.2° |
C22 | N21 | C20 | 124.5° | 126.3° |
C22 | N21 | C30 | 109.1° | 107.4° |
C28 | N29 | C30 | 108.2° | 109.4° |
O19 | C18 | C20 | 102.6° | 110.5° |
O19 | C18 | C16 | 117.2° | 110.6° |
O19 | C18 | H181 | 110.9° | 110.6° |
C18 | O19 | H191 | 109.5° | 114.0° |
C20 | N21 | C30 | 125.9° | 126.3° |
N21 | C20 | C18 | 115.0° | 110.6° |
N21 | C20 | O31 | 108.7° | 110.4° |
N21 | C20 | H201 | 108.1° | 110.3° |
N21 | C30 | N29 | 107.7° | 110.0° |
N21 | C30 | H301 | 126.2° | 125.0° |
C20 | C18 | C16 | 100.9° | 104.0° |
C18 | C20 | O31 | 108.6° | 104.9° |
C18 | C20 | H201 | 106.0° | 110.2° |
C20 | C18 | H181 | 109.0° | 110.5° |
C18 | C16 | O17 | 111.6° | 110.5° |
C18 | C16 | C15 | 106.1° | 104.1° |
C18 | C16 | H161 | 113.5° | 110.6° |
C16 | C18 | H181 | 114.6° | 110.5° |
N29 | C30 | H301 | 126.1° | 125.0° |
C20 | O31 | C15 | 107.1° | 105.2° |
O31 | C20 | H201 | 110.2° | 110.4° |
O17 | C16 | C15 | 106.9° | 110.5° |
O17 | C16 | H161 | 109.7° | 110.4° |
C16 | O17 | H171 | 109.5° | 114.0° |
C16 | C15 | O31 | 100.4° | 105.0° |
C16 | C15 | C14 | 113.4° | 110.4° |
C16 | C15 | H151 | 109.6° | 110.4° |
C15 | C16 | H161 | 108.9° | 110.6° |
O31 | C15 | C14 | 111.4° | 110.3° |
O31 | C15 | H151 | 110.2° | 110.4° |
C15 | C14 | O13 | 107.4° | 109.5° |
C14 | C15 | H151 | 111.4° | 110.3° |
C15 | C14 | H142 | 110.0° | 109.4° |
C15 | C14 | H141 | 110.0° | 109.5° |
C14 | O13 | S12 | 118.7° | 114.0° |
O13 | C14 | H142 | 110.0° | 109.5° |
O13 | C14 | H141 | 110.0° | 109.5° |
O34 | C10 | C09 | 124.1° | 120.0° |
O34 | C10 | N11 | 124.2° | 120.0° |
C07 | C08 | C09 | 117.8° | 120.0° |
C08 | C07 | C04 | 120.2° | 120.2° |
C08 | C07 | H071 | 119.9° | 119.9° |
C07 | C08 | H081 | 121.1° | 120.0° |
C08 | C09 | C10 | 118.0° | 120.0° |
C08 | C09 | C02 | 122.0° | 119.9° |
C09 | C08 | H081 | 121.1° | 120.0° |
C07 | C04 | C05 | 117.8° | 120.0° |
C07 | C04 | C03 | 122.2° | 120.1° |
C04 | C07 | H071 | 119.9° | 119.9° |
O13 | S12 | N11 | 109.2° | 107.2° |
O13 | S12 | O32 | 105.4° | 106.4° |
O13 | S12 | O33 | 111.7° | 106.4° |
C09 | C10 | N11 | 111.6° | 120.0° |
C10 | C09 | C02 | 120.1° | 120.0° |
C10 | N11 | S12 | 119.3° | 120.0° |
C10 | N11 | H111 | 120.3° | 120.0° |
C09 | C02 | C03 | 119.2° | 119.8° |
C09 | C02 | O01 | 123.1° | 120.1° |
C05 | C04 | C03 | 120.0° | 119.9° |
C04 | C05 | N06 | 178.0° | 180.0° |
C04 | C03 | C02 | 118.6° | 119.9° |
C04 | C03 | H031 | 120.7° | 120.1° |
N11 | S12 | O32 | 109.9° | 106.4° |
N11 | S12 | O33 | 108.5° | 106.4° |
S12 | N11 | H111 | 120.3° | 120.0° |
O32 | S12 | O33 | 112.2° | 123.2° |
C03 | C02 | O01 | 117.7° | 120.1° |
C02 | C03 | H031 | 120.7° | 120.0° |
C02 | O01 | H011 | 109.5° | 114.0° |
H142 | C14 | H141 | 109.5° | 109.4° |
H272 | N27 | H271 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N25 | C24 | N23 | H241 | 180.0° | 179.8° |
N25 | C24 | N23 | C22 | 0.2° | 0.0° |
C24 | N25 | C26 | N27 | 179.2° | 180.0° |
C24 | N25 | C26 | C28 | 0.6° | 0.4° |
N23 | C24 | N25 | C26 | 0.1° | 0.2° |
C24 | N23 | C22 | C28 | 0.9° | 0.1° |
C24 | N23 | C22 | N21 | 180.0° | 179.7° |
N25 | C26 | N27 | C28 | 178.6° | 179.6° |
N25 | C26 | C28 | C22 | 1.2° | 0.4° |
N25 | C26 | C28 | N29 | 179.9° | 179.6° |
C26 | N25 | C24 | H241 | 179.8° | 180.0° |
N25 | C26 | N27 | H272 | 0.0° | 179.6° |
N25 | C26 | N27 | H271 | 120.0° | 0.4° |
N23 | C22 | C28 | C26 | 1.4° | 0.2° |
N23 | C22 | C28 | N21 | 179.3° | 179.7° |
N23 | C22 | C28 | N29 | 179.6° | 179.7° |
N23 | C22 | N21 | C20 | 5.4° | 0.3° |
N23 | C22 | N21 | C30 | 178.2° | 179.6° |
C22 | N23 | C24 | H241 | 179.7° | 179.9° |
N27 | C26 | C28 | C22 | 179.8° | 180.0° |
N27 | C26 | C28 | N29 | 1.4° | 0.1° |
C26 | N27 | H272 | H271 | 120.0° | 179.9° |
C26 | C28 | C22 | N29 | 179.0° | 180.0° |
C26 | C28 | C22 | N21 | 179.3° | 180.0° |
C26 | C28 | N29 | C30 | 179.7° | 179.9° |
C28 | C26 | N27 | H272 | 178.5° | 0.1° |
C28 | C26 | N27 | H271 | 58.6° | 180.0° |
C28 | C22 | N21 | C20 | 173.8° | 179.9° |
C28 | C22 | N21 | C30 | 1.1° | 0.0° |
C22 | C28 | N29 | C30 | 1.5° | 0.0° |
N21 | C22 | C28 | N29 | 0.3° | 0.0° |
C22 | N21 | C20 | C30 | 171.5° | 179.9° |
C22 | N21 | C20 | C18 | 84.2° | 88.0° |
C22 | N21 | C30 | N29 | 2.0° | 0.1° |
C22 | N21 | C20 | O31 | 153.7° | 156.4° |
C22 | N21 | C20 | H201 | 34.0° | 34.2° |
C22 | N21 | C30 | H301 | 178.0° | 180.0° |
C28 | N29 | C30 | N21 | 2.2° | 0.1° |
C28 | N29 | C30 | H301 | 177.9° | 180.0° |
O19 | C18 | C20 | N21 | 145.1° | 98.4° |
O19 | C18 | C20 | C16 | 121.4° | 118.7° |
O19 | C18 | C20 | H181 | 117.6° | 122.7° |
O19 | C18 | C16 | H181 | 132.7° | 122.8° |
O19 | C18 | C20 | O31 | 92.8° | 142.6° |
O19 | C18 | C16 | O17 | 45.2° | 0.0° |
O19 | C18 | C16 | C15 | 70.8° | 118.6° |
O19 | C18 | C20 | H201 | 25.7° | 23.8° |
O19 | C18 | C16 | H161 | 169.7° | 122.6° |
N21 | C20 | C18 | O31 | 122.1° | 119.0° |
N21 | C20 | C18 | H201 | 119.4° | 122.2° |
N21 | C20 | C18 | C16 | 93.5° | 142.9° |
C20 | N21 | C30 | N29 | 174.6° | 180.0° |
N21 | C20 | O31 | H201 | 118.3° | 122.2° |
N21 | C20 | O31 | C15 | 123.3° | 159.5° |
N21 | C20 | C18 | H181 | 27.5° | 24.3° |
C20 | N21 | C30 | H301 | 5.4° | 0.1° |
C30 | N21 | C20 | C18 | 104.3° | 92.1° |
N21 | C30 | N29 | H301 | 180.0° | 179.9° |
C30 | N21 | C20 | O31 | 17.8° | 23.5° |
C30 | N21 | C20 | H201 | 137.5° | 145.7° |
C20 | C18 | C16 | H181 | 116.9° | 118.6° |
C18 | C20 | O31 | H201 | 115.8° | 118.7° |
C20 | C18 | C16 | O17 | 155.6° | 118.7° |
C20 | C18 | C16 | C15 | 39.5° | 0.0° |
C18 | C20 | O31 | C15 | 2.5° | 40.3° |
C20 | C18 | C16 | H161 | 79.9° | 118.7° |
C20 | C18 | O19 | H191 | 180.0° | 180.0° |
C16 | C18 | C20 | O31 | 28.6° | 23.9° |
C18 | C16 | O17 | C15 | 115.5° | 114.7° |
C18 | C16 | O17 | H161 | 126.6° | 122.7° |
C18 | C16 | C15 | H161 | 122.5° | 118.8° |
C18 | C16 | C15 | O31 | 39.8° | 23.9° |
C18 | C16 | C15 | C14 | 158.7° | 142.8° |
C18 | C16 | C15 | H151 | 76.2° | 95.0° |
C16 | C18 | C20 | H201 | 147.0° | 94.9° |
C18 | C16 | O17 | H171 | 180.0° | 65.3° |
C16 | C18 | O19 | H191 | 70.6° | 65.4° |
C20 | O31 | C15 | C16 | 19.0° | 40.4° |
C20 | O31 | C15 | C14 | 139.4° | 159.3° |
C20 | O31 | C15 | H151 | 96.4° | 78.6° |
O31 | C20 | C18 | H181 | 149.6° | 94.7° |
O17 | C16 | C15 | H161 | 118.4° | 122.6° |
O17 | C16 | C15 | O31 | 159.0° | 142.6° |
O17 | C16 | C15 | C14 | 82.2° | 98.6° |
O17 | C16 | C15 | H151 | 43.0° | 23.6° |
O17 | C16 | C18 | H181 | 87.5° | 122.7° |
C16 | C15 | O31 | C14 | 120.3° | 118.9° |
C16 | C15 | O31 | H151 | 115.5° | 119.0° |
C16 | C15 | C14 | H151 | 124.2° | 122.3° |
C16 | C15 | C14 | O13 | 174.9° | 176.5° |
C16 | C15 | C14 | H142 | 65.4° | 56.5° |
C16 | C15 | C14 | H141 | 55.2° | 63.4° |
C15 | C16 | C18 | H181 | 156.5° | 118.6° |
C15 | C16 | O17 | H171 | 64.5° | 180.0° |
O31 | C15 | C14 | H151 | 123.5° | 122.2° |
O31 | C15 | C14 | O13 | 62.6° | 67.9° |
C15 | O31 | C20 | H201 | 118.3° | 78.4° |
O31 | C15 | C14 | H142 | 177.7° | 172.1° |
O31 | C15 | C14 | H141 | 57.1° | 52.1° |
O31 | C15 | C16 | H161 | 82.7° | 94.8° |
C15 | C14 | O13 | H142 | 119.7° | 120.0° |
C15 | C14 | O13 | H141 | 119.7° | 120.1° |
C15 | C14 | O13 | S12 | 175.8° | 180.0° |
C15 | C14 | H142 | H141 | 120.9° | 120.0° |
C14 | C15 | C16 | H161 | 36.2° | 24.0° |
C14 | O13 | S12 | N11 | 56.2° | 75.0° |
C14 | O13 | S12 | O32 | 174.1° | 38.5° |
C14 | O13 | S12 | O33 | 63.8° | 171.5° |
O13 | C14 | C15 | H151 | 60.9° | 54.3° |
O13 | C14 | H142 | H141 | 121.0° | 120.0° |
O34 | C10 | C09 | C08 | 6.8° | 179.7° |
O34 | C10 | C09 | N11 | 178.5° | 179.7° |
O34 | C10 | C09 | C02 | 174.1° | 0.9° |
O34 | C10 | N11 | S12 | 1.3° | 0.3° |
O34 | C10 | N11 | H111 | 178.7° | 179.7° |
C07 | C08 | C09 | H081 | 180.0° | 179.9° |
C08 | C07 | C04 | H071 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 179.3° | 179.9° |
C07 | C08 | C09 | C02 | 0.2° | 0.5° |
C08 | C07 | C04 | C05 | 179.2° | 180.0° |
C08 | C07 | C04 | C03 | 0.1° | 0.0° |
C09 | C08 | C07 | C04 | 0.2° | 0.2° |
C08 | C09 | C10 | C02 | 179.1° | 179.5° |
C08 | C09 | C10 | N11 | 171.7° | 0.0° |
C08 | C09 | C02 | C03 | 0.0° | 0.5° |
C08 | C09 | C02 | O01 | 179.5° | 179.7° |
C09 | C08 | C07 | H071 | 179.8° | 179.8° |
C07 | C04 | C05 | C03 | 179.3° | 180.0° |
C07 | C04 | C05 | N06 | 19.6° | 49.9° |
C07 | C04 | C03 | C02 | 0.0° | 0.0° |
C07 | C04 | C03 | H031 | 180.0° | 179.9° |
C04 | C07 | C08 | H081 | 179.9° | 179.9° |
O13 | S12 | N11 | C10 | 48.9° | 65.0° |
O13 | S12 | N11 | O32 | 115.1° | 113.5° |
O13 | S12 | N11 | O33 | 121.9° | 113.5° |
O13 | S12 | O32 | O33 | 121.8° | 122.9° |
S12 | O13 | C14 | H142 | 64.5° | 60.0° |
S12 | O13 | C14 | H141 | 56.2° | 60.0° |
O13 | S12 | N11 | H111 | 131.1° | 115.0° |
C09 | C10 | N11 | S12 | 179.8° | 180.0° |
C10 | C09 | C02 | C03 | 179.1° | 180.0° |
C10 | C09 | C02 | O01 | 0.4° | 0.3° |
C10 | C09 | C08 | H081 | 0.8° | 0.2° |
C09 | C10 | N11 | H111 | 0.2° | 0.1° |
N11 | C10 | C09 | C02 | 7.4° | 179.5° |
C10 | N11 | S12 | H111 | 180.0° | 180.0° |
C10 | N11 | S12 | O32 | 66.2° | 178.5° |
C10 | N11 | S12 | O33 | 170.8° | 48.5° |
C09 | C02 | C03 | C04 | 0.1° | 0.2° |
C09 | C02 | C03 | O01 | 179.6° | 179.8° |
C09 | C02 | C03 | H031 | 179.9° | 179.8° |
C02 | C09 | C08 | H081 | 179.9° | 179.7° |
C09 | C02 | O01 | H011 | 180.0° | 90.3° |
C05 | C04 | C03 | C02 | 179.3° | 180.0° |
C05 | C04 | C03 | H031 | 0.7° | 0.1° |
C05 | C04 | C07 | H071 | 0.8° | 0.0° |
C03 | C04 | C05 | N06 | 161.0° | 130.1° |
C04 | C03 | C02 | H031 | 180.0° | 180.0° |
C04 | C03 | C02 | O01 | 179.6° | 180.0° |
C03 | C04 | C07 | H071 | 179.9° | 180.0° |
N11 | S12 | O32 | O33 | 120.8° | 123.0° |
O32 | S12 | N11 | H111 | 113.8° | 1.5° |
O33 | S12 | N11 | H111 | 9.2° | 131.5° |
C03 | C02 | O01 | H011 | 0.4° | 90.0° |
O01 | C02 | C03 | H031 | 0.4° | 0.0° |
H151 | C15 | C14 | H142 | 58.8° | 65.8° |
H151 | C15 | C14 | H141 | 179.4° | 174.3° |
H151 | C15 | C16 | H161 | 161.4° | 146.2° |
H201 | C20 | C18 | H181 | 92.0° | 146.5° |
H071 | C07 | C08 | H081 | 0.1° | 0.1° |
H161 | C16 | C18 | H181 | 37.0° | 0.2° |
H161 | C16 | O17 | H171 | 53.4° | 57.3° |
H181 | C18 | O19 | H191 | 63.8° | 57.3° |