KT0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | N23 | doub | 1.32Å | 1.32Å | Aromatic |
C22 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
N23 | C24 | sing | 1.33Å | 1.33Å | Aromatic |
N21 | C20 | doub | 1.33Å | 1.36Å | Aromatic |
C24 | N25 | sing | 1.38Å | 1.45Å | |
C24 | C26 | doub | 1.41Å | 1.42Å | Aromatic |
C20 | C26 | sing | 1.41Å | 1.36Å | Aromatic |
C20 | N19 | sing | 1.37Å | 1.37Å | Aromatic |
C26 | N27 | sing | 1.35Å | 1.36Å | Aromatic |
O17 | C16 | sing | 1.43Å | 1.38Å | |
N19 | C18 | sing | 1.47Å | 1.48Å | |
N19 | C28 | sing | 1.36Å | 1.34Å | Aromatic |
C16 | C18 | sing | 1.54Å | 1.56Å | |
C16 | C14 | sing | 1.55Å | 1.53Å | |
N27 | C28 | doub | 1.30Å | 1.34Å | Aromatic |
C18 | O29 | sing | 1.45Å | 1.30Å | |
O29 | C13 | sing | 1.44Å | 1.63Å | |
C14 | O15 | sing | 1.43Å | 1.48Å | |
C14 | C13 | sing | 1.54Å | 1.32Å | |
C13 | C12 | sing | 1.53Å | 1.51Å | |
C12 | O11 | sing | 1.43Å | 1.40Å | |
O32 | C08 | doub | 1.22Å | 1.20Å | |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
O11 | S10 | sing | 1.52Å | 1.63Å | |
C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
C08 | C07 | sing | 1.48Å | 1.53Å | |
C08 | N09 | sing | 1.35Å | 1.42Å | |
C07 | C02 | doub | 1.40Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
S10 | N09 | sing | 1.66Å | 1.71Å | |
S10 | O30 | doub | 1.42Å | 1.48Å | |
S10 | O31 | doub | 1.42Å | 1.50Å | |
C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C02 | O01 | sing | 1.36Å | 1.40Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | 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 | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
N25 | H252 | sing | 0.97Å | 1.00Å | |
N25 | H251 | sing | 0.97Å | 1.00Å | |
O01 | H011 | sing | 0.97Å | 0.95Å | |
O15 | H151 | sing | 0.97Å | 0.95Å | |
O17 | H171 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N23 | C22 | N21 | 120.9° | 122.5° |
C22 | N23 | C24 | 122.4° | 121.2° |
N23 | C22 | H221 | 119.6° | 118.8° |
C22 | N21 | C20 | 120.3° | 120.7° |
N21 | C22 | H221 | 119.5° | 118.8° |
N23 | C24 | N25 | 120.8° | 120.8° |
N23 | C24 | C26 | 118.5° | 118.4° |
N21 | C20 | C26 | 120.3° | 119.1° |
N21 | C20 | N19 | 132.4° | 134.9° |
N25 | C24 | C26 | 120.7° | 120.8° |
C24 | N25 | H252 | 109.5° | 120.0° |
C24 | N25 | H251 | 109.5° | 120.0° |
C24 | C26 | C20 | 117.5° | 118.2° |
C24 | C26 | N27 | 135.0° | 134.7° |
C26 | C20 | N19 | 107.2° | 106.0° |
C20 | C26 | N27 | 107.4° | 107.1° |
C20 | N19 | C18 | 123.4° | 126.3° |
C20 | N19 | C28 | 108.5° | 107.5° |
C26 | N27 | C28 | 108.7° | 109.4° |
O17 | C16 | C18 | 107.7° | 110.5° |
O17 | C16 | C14 | 111.2° | 110.6° |
O17 | C16 | H161 | 113.3° | 110.5° |
C16 | O17 | H171 | 109.5° | 114.0° |
C18 | N19 | C28 | 127.9° | 126.3° |
N19 | C18 | C16 | 118.7° | 110.4° |
N19 | C18 | O29 | 110.5° | 110.4° |
N19 | C18 | H181 | 107.8° | 110.5° |
N19 | C28 | N27 | 108.2° | 110.0° |
N19 | C28 | H281 | 125.9° | 125.0° |
C18 | C16 | C14 | 102.9° | 104.1° |
C16 | C18 | O29 | 102.5° | 104.9° |
C18 | C16 | H161 | 110.3° | 110.5° |
C16 | C18 | H181 | 106.8° | 110.4° |
C16 | C14 | O15 | 106.6° | 110.5° |
C16 | C14 | C13 | 102.4° | 104.1° |
C16 | C14 | H141 | 109.0° | 110.6° |
C14 | C16 | H161 | 110.8° | 110.4° |
N27 | C28 | H281 | 125.9° | 125.0° |
C18 | O29 | C13 | 110.4° | 105.2° |
O29 | C18 | H181 | 110.3° | 110.2° |
O29 | C13 | C14 | 103.4° | 104.9° |
O29 | C13 | C12 | 112.2° | 110.3° |
O29 | C13 | H131 | 108.1° | 110.3° |
O15 | C14 | C13 | 116.2° | 110.5° |
O15 | C14 | H141 | 109.8° | 110.5° |
C14 | O15 | H151 | 109.5° | 114.0° |
C14 | C13 | C12 | 110.8° | 110.4° |
C14 | C13 | H131 | 112.6° | 110.4° |
C13 | C14 | H141 | 112.3° | 110.5° |
C13 | C12 | O11 | 107.9° | 109.5° |
C12 | C13 | H131 | 109.6° | 110.3° |
C13 | C12 | H121 | 109.9° | 109.5° |
C13 | C12 | H122 | 109.9° | 109.5° |
C12 | O11 | S10 | 120.3° | 114.0° |
O11 | C12 | H121 | 109.9° | 109.4° |
O11 | C12 | H122 | 109.9° | 109.4° |
O32 | C08 | C07 | 124.0° | 120.0° |
O32 | C08 | N09 | 120.6° | 119.9° |
C05 | C06 | C07 | 119.2° | 119.9° |
C06 | C05 | C04 | 119.8° | 120.3° |
C06 | C05 | H051 | 120.1° | 119.9° |
C05 | C06 | H061 | 120.4° | 120.1° |
C06 | C07 | C08 | 118.0° | 120.2° |
C06 | C07 | C02 | 120.6° | 119.6° |
C07 | C06 | H061 | 120.4° | 120.1° |
O11 | S10 | N09 | 108.1° | 107.2° |
O11 | S10 | O30 | 112.3° | 106.4° |
O11 | S10 | O31 | 119.2° | 106.4° |
C05 | C04 | C03 | 121.8° | 120.4° |
C05 | C04 | H041 | 119.1° | 119.8° |
C04 | C05 | H051 | 120.1° | 119.8° |
C07 | C08 | N09 | 115.2° | 120.0° |
C08 | C07 | C02 | 121.3° | 120.2° |
C08 | N09 | S10 | 123.3° | 120.1° |
C08 | N09 | H091 | 118.3° | 119.9° |
C07 | C02 | C03 | 120.1° | 119.7° |
C07 | C02 | O01 | 120.2° | 120.1° |
C04 | C03 | C02 | 118.4° | 120.1° |
C04 | C03 | H031 | 120.8° | 119.9° |
C03 | C04 | H041 | 119.1° | 119.8° |
N09 | S10 | O30 | 105.7° | 106.4° |
N09 | S10 | O31 | 106.7° | 106.4° |
S10 | N09 | H091 | 118.4° | 120.0° |
O30 | S10 | O31 | 104.0° | 123.1° |
C03 | C02 | O01 | 119.6° | 120.2° |
C02 | C03 | H031 | 120.8° | 119.9° |
C02 | O01 | H011 | 109.5° | 114.0° |
H121 | C12 | H122 | 109.4° | 109.4° |
H252 | N25 | H251 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N23 | C22 | N21 | H221 | 180.0° | 179.8° |
N23 | C22 | N21 | C20 | 0.4° | 0.0° |
C22 | N23 | C24 | N25 | 179.9° | 179.9° |
C22 | N23 | C24 | C26 | 1.9° | 0.4° |
N21 | C22 | N23 | C24 | 1.5° | 0.2° |
C22 | N21 | C20 | C26 | 0.2° | 0.0° |
C22 | N21 | C20 | N19 | 179.1° | 179.7° |
N23 | C24 | N25 | C26 | 178.0° | 179.5° |
N23 | C24 | C26 | C20 | 1.2° | 0.4° |
N23 | C24 | C26 | N27 | 179.7° | 179.5° |
C24 | N23 | C22 | H221 | 178.5° | 180.0° |
N23 | C24 | N25 | H252 | 0.0° | 179.5° |
N23 | C24 | N25 | H251 | 120.0° | 0.5° |
N21 | C20 | C26 | C24 | 0.2° | 0.2° |
N21 | C20 | C26 | N19 | 179.5° | 179.8° |
N21 | C20 | C26 | N27 | 179.1° | 179.8° |
N21 | C20 | N19 | C18 | 3.5° | 0.2° |
N21 | C20 | N19 | C28 | 177.9° | 179.7° |
C20 | N21 | C22 | H221 | 179.6° | 179.8° |
N25 | C24 | C26 | C20 | 179.2° | 179.9° |
N25 | C24 | C26 | N27 | 2.3° | 0.0° |
C24 | N25 | H252 | H251 | 120.0° | 180.0° |
C24 | C26 | C20 | N27 | 178.9° | 180.0° |
C24 | C26 | C20 | N19 | 179.7° | 180.0° |
C24 | C26 | N27 | C28 | 178.3° | 180.0° |
C26 | C24 | N25 | H252 | 177.9° | 0.0° |
C26 | C24 | N25 | H251 | 62.0° | 180.0° |
C26 | C20 | N19 | C18 | 177.0° | 180.0° |
C26 | C20 | N19 | C28 | 2.6° | 0.1° |
C20 | C26 | N27 | C28 | 0.3° | 0.0° |
N19 | C20 | C26 | N27 | 1.4° | 0.1° |
C20 | N19 | C18 | C28 | 173.2° | 179.9° |
C20 | N19 | C18 | C16 | 86.4° | 85.0° |
C20 | N19 | C28 | N27 | 2.8° | 0.1° |
C20 | N19 | C18 | O29 | 155.6° | 159.4° |
C20 | N19 | C28 | H281 | 177.1° | 180.0° |
C20 | N19 | C18 | H181 | 35.0° | 37.3° |
C26 | N27 | C28 | N19 | 2.0° | 0.0° |
C26 | N27 | C28 | H281 | 178.0° | 180.0° |
O17 | C16 | C18 | N19 | 151.7° | 98.5° |
O17 | C16 | C18 | C14 | 117.6° | 118.7° |
O17 | C16 | C18 | H161 | 124.1° | 122.7° |
O17 | C16 | C14 | H161 | 126.9° | 122.7° |
O17 | C16 | C18 | O29 | 86.3° | 142.6° |
O17 | C16 | C14 | O15 | 51.0° | 0.0° |
O17 | C16 | C14 | C13 | 71.4° | 118.6° |
O17 | C16 | C14 | H141 | 169.5° | 122.6° |
O17 | C16 | C18 | H181 | 29.7° | 23.9° |
N19 | C18 | C16 | O29 | 122.0° | 118.9° |
N19 | C18 | C16 | H181 | 122.0° | 122.4° |
N19 | C18 | C16 | C14 | 90.7° | 142.8° |
C18 | N19 | C28 | N27 | 176.9° | 180.0° |
N19 | C18 | O29 | H181 | 119.1° | 122.3° |
N19 | C18 | O29 | C13 | 117.4° | 159.2° |
C18 | N19 | C28 | H281 | 3.1° | 0.1° |
N19 | C18 | C16 | H161 | 27.6° | 24.2° |
C28 | N19 | C18 | C16 | 100.3° | 95.1° |
N19 | C28 | N27 | H281 | 180.0° | 179.9° |
C28 | N19 | C18 | O29 | 17.6° | 20.4° |
C28 | N19 | C18 | H181 | 138.2° | 142.6° |
C18 | C16 | C14 | H161 | 118.0° | 118.6° |
C16 | C18 | O29 | H181 | 113.4° | 118.8° |
C16 | C18 | O29 | C13 | 10.1° | 40.3° |
C18 | C16 | C14 | O15 | 166.1° | 118.7° |
C18 | C16 | C14 | C13 | 43.7° | 0.0° |
C18 | C16 | C14 | H141 | 75.4° | 118.7° |
C18 | C16 | O17 | H171 | 180.0° | 179.9° |
C14 | C16 | C18 | O29 | 31.3° | 23.9° |
C16 | C14 | C13 | O29 | 36.1° | 24.0° |
C16 | C14 | O15 | C13 | 113.3° | 114.6° |
C16 | C14 | O15 | H141 | 118.0° | 122.7° |
C16 | C14 | C13 | H141 | 116.8° | 118.8° |
C16 | C14 | C13 | C12 | 156.5° | 142.8° |
C16 | C14 | C13 | H131 | 80.3° | 94.9° |
C14 | C16 | C18 | H181 | 147.3° | 94.8° |
C16 | C14 | O15 | H151 | 180.0° | 65.4° |
C14 | C16 | O17 | H171 | 67.9° | 65.4° |
C18 | O29 | C13 | C14 | 17.7° | 40.4° |
C18 | O29 | C13 | C12 | 137.2° | 159.3° |
C18 | O29 | C13 | H131 | 101.9° | 78.6° |
O29 | C18 | C16 | H161 | 149.6° | 94.7° |
O29 | C13 | C14 | O15 | 151.8° | 142.6° |
O29 | C13 | C14 | C12 | 120.4° | 118.9° |
O29 | C13 | C14 | H131 | 116.5° | 118.9° |
O29 | C13 | C12 | H131 | 120.1° | 122.2° |
O29 | C13 | C12 | O11 | 52.3° | 67.9° |
O29 | C13 | C12 | H121 | 172.1° | 172.1° |
O29 | C13 | C12 | H122 | 67.4° | 52.1° |
O29 | C13 | C14 | H141 | 80.7° | 94.8° |
C13 | O29 | C18 | H181 | 123.5° | 78.5° |
O15 | C14 | C13 | H141 | 127.5° | 122.6° |
O15 | C14 | C13 | C12 | 87.8° | 98.6° |
O15 | C14 | C13 | H131 | 35.3° | 23.7° |
O15 | C14 | C16 | H161 | 75.9° | 122.7° |
C14 | C13 | C12 | H131 | 124.9° | 122.3° |
C14 | C13 | C12 | O11 | 167.4° | 176.6° |
C14 | C13 | C12 | H121 | 72.9° | 56.5° |
C14 | C13 | C12 | H122 | 47.6° | 63.4° |
C13 | C14 | C16 | H161 | 161.7° | 118.7° |
C13 | C14 | O15 | H151 | 66.7° | 180.0° |
C13 | C12 | O11 | H121 | 119.8° | 120.0° |
C13 | C12 | O11 | H122 | 119.8° | 120.0° |
C13 | C12 | O11 | S10 | 178.1° | 180.0° |
C13 | C12 | H121 | H122 | 120.7° | 120.0° |
C12 | C13 | C14 | H141 | 39.7° | 24.1° |
C12 | O11 | S10 | N09 | 66.5° | 75.0° |
C12 | O11 | S10 | O30 | 177.3° | 38.5° |
C12 | O11 | S10 | O31 | 55.4° | 171.5° |
O11 | C12 | C13 | H131 | 67.7° | 54.3° |
O11 | C12 | H121 | H122 | 120.7° | 119.9° |
O32 | C08 | C07 | C06 | 5.4° | 180.0° |
O32 | C08 | C07 | N09 | 174.9° | 179.9° |
O32 | C08 | C07 | C02 | 177.0° | 0.4° |
O32 | C08 | N09 | S10 | 6.5° | 0.1° |
O32 | C08 | N09 | H091 | 173.4° | 180.0° |
C05 | C06 | C07 | H061 | 180.0° | 179.8° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C05 | C06 | C07 | C08 | 178.6° | 180.0° |
C05 | C06 | C07 | C02 | 3.7° | 0.5° |
C06 | C05 | C04 | C03 | 0.3° | 0.1° |
C06 | C05 | C04 | H041 | 179.7° | 180.0° |
C07 | C06 | C05 | C04 | 1.8° | 0.2° |
C06 | C07 | C08 | C02 | 177.6° | 179.5° |
C06 | C07 | C08 | N09 | 179.7° | 0.0° |
C06 | C07 | C02 | C03 | 3.6° | 0.5° |
C06 | C07 | C02 | O01 | 178.9° | 179.7° |
C07 | C06 | C05 | H051 | 178.2° | 179.8° |
O11 | S10 | N09 | C08 | 39.5° | 65.0° |
O11 | S10 | N09 | O30 | 120.4° | 113.5° |
O11 | S10 | N09 | O31 | 129.3° | 113.6° |
O11 | S10 | O30 | O31 | 130.2° | 123.0° |
S10 | O11 | C12 | H121 | 58.3° | 60.0° |
S10 | O11 | C12 | H122 | 62.2° | 59.9° |
O11 | S10 | N09 | H091 | 140.6° | 115.0° |
C05 | C04 | C03 | H041 | 180.0° | 179.9° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C05 | C04 | C03 | H031 | 179.5° | 179.9° |
C04 | C05 | C06 | H061 | 178.2° | 180.0° |
C07 | C08 | N09 | S10 | 178.4° | 180.0° |
C08 | C07 | C02 | C03 | 178.9° | 180.0° |
C08 | C07 | C02 | O01 | 1.3° | 0.2° |
C08 | C07 | C06 | H061 | 1.4° | 0.2° |
C07 | C08 | N09 | H091 | 1.6° | 0.1° |
N09 | C08 | C07 | C02 | 2.1° | 179.5° |
C08 | N09 | S10 | H091 | 180.0° | 179.9° |
C08 | N09 | S10 | O30 | 81.0° | 178.6° |
C08 | N09 | S10 | O31 | 168.7° | 48.5° |
C07 | C02 | C03 | C04 | 1.4° | 0.2° |
C07 | C02 | C03 | O01 | 177.6° | 179.8° |
C07 | C02 | C03 | H031 | 178.6° | 179.8° |
C02 | C07 | C06 | H061 | 176.3° | 179.7° |
C07 | C02 | O01 | H011 | 180.0° | 90.3° |
C04 | C03 | C02 | H031 | 180.0° | 180.0° |
C04 | C03 | C02 | O01 | 179.0° | 180.0° |
C03 | C04 | C05 | H051 | 179.6° | 179.9° |
N09 | S10 | O30 | O31 | 112.2° | 122.9° |
O30 | S10 | N09 | H091 | 99.0° | 1.5° |
O31 | S10 | N09 | H091 | 11.3° | 131.4° |
C02 | C03 | C04 | H041 | 179.5° | 180.0° |
C03 | C02 | O01 | H011 | 2.5° | 89.9° |
O01 | C02 | C03 | H031 | 1.0° | 0.0° |
H131 | C13 | C12 | H121 | 52.0° | 65.8° |
H131 | C13 | C12 | H122 | 172.5° | 174.3° |
H131 | C13 | C14 | H141 | 162.8° | 146.3° |
H031 | C03 | C04 | H041 | 0.5° | 0.0° |
H041 | C04 | C05 | H051 | 0.4° | 0.0° |
H051 | C05 | C06 | H061 | 1.8° | 0.0° |
H141 | C14 | C16 | H161 | 42.5° | 0.1° |
H141 | C14 | O15 | H151 | 62.1° | 57.3° |
H161 | C16 | C18 | H181 | 94.4° | 146.6° |
H161 | C16 | O17 | H171 | 57.7° | 57.3° |