KG0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C05 | sing | 1.53Å | 1.53Å | |
C13 | C01 | sing | 1.53Å | 1.53Å | |
C05 | C01 | sing | 1.53Å | 1.53Å | |
C01 | C06 | sing | 1.53Å | 1.54Å | |
C06 | O05 | sing | 1.43Å | 1.41Å | |
O05 | C04 | sing | 1.35Å | 1.41Å | |
C04 | C07 | sing | 1.41Å | 1.47Å | |
C04 | C03 | doub | 1.38Å | 1.48Å | |
C07 | C08 | doub | 1.35Å | 1.53Å | |
C03 | C02 | sing | 1.40Å | 1.53Å | |
C08 | C09 | sing | 1.51Å | 1.52Å | |
C08 | O26 | sing | 1.34Å | 1.46Å | |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C10 | C11 | sing | 1.53Å | 1.55Å | |
C09 | N13 | sing | 1.47Å | 1.45Å | |
C02 | O26 | sing | 1.34Å | 1.45Å | |
C02 | O01 | doub | 1.22Å | 1.19Å | |
C12 | C11 | sing | 1.53Å | 1.55Å | |
O25 | C14 | doub | 1.21Å | 1.19Å | |
N13 | C14 | sing | 1.35Å | 1.47Å | |
C14 | C15 | sing | 1.51Å | 1.55Å | |
C15 | C17 | sing | 1.54Å | 1.57Å | |
C15 | C16 | sing | 1.53Å | 1.37Å | |
C15 | N24 | sing | 1.45Å | 1.65Å | |
C17 | S18 | sing | 1.82Å | 1.64Å | |
N24 | C19 | doub | 1.28Å | 1.53Å | |
S18 | C19 | sing | 1.77Å | 1.58Å | |
C19 | C20 | sing | 1.48Å | 1.54Å | |
C21 | C20 | sing | 1.51Å | 1.54Å | |
C20 | N22 | doub | 1.29Å | 1.25Å | |
N22 | O23 | sing | 1.42Å | 1.41Å | |
O23 | H231 | sing | 0.97Å | 0.95Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C09 | H093 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
N13 | H133 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C05 | C13 | C01 | 59.9° | 60.0° |
C13 | C05 | C01 | 60.0° | 60.0° |
C13 | C05 | H052 | 120.0° | 117.5° |
C13 | C05 | H051 | 120.0° | 117.5° |
C05 | C13 | H132 | 120.0° | 117.5° |
C05 | C13 | H131 | 120.0° | 117.5° |
C13 | C01 | C05 | 60.1° | 60.0° |
C13 | C01 | C06 | 115.7° | 117.5° |
C13 | C01 | H011 | 117.9° | 117.5° |
C01 | C13 | H132 | 120.0° | 117.5° |
C01 | C13 | H131 | 120.0° | 117.5° |
C05 | C01 | C06 | 115.2° | 117.5° |
C05 | C01 | H011 | 117.8° | 117.5° |
C01 | C05 | H052 | 120.0° | 117.5° |
C01 | C05 | H051 | 120.0° | 117.5° |
C01 | C06 | O05 | 107.4° | 109.4° |
C06 | C01 | H011 | 117.6° | 115.6° |
C01 | C06 | H061 | 110.0° | 109.5° |
C01 | C06 | H062 | 110.0° | 109.5° |
C06 | O05 | C04 | 115.4° | 117.0° |
O05 | C06 | H061 | 110.0° | 109.4° |
O05 | C06 | H062 | 110.0° | 109.5° |
O05 | C04 | C07 | 117.1° | 120.7° |
O05 | C04 | C03 | 119.5° | 120.6° |
C07 | C04 | C03 | 118.7° | 118.7° |
C04 | C07 | C08 | 119.3° | 119.8° |
C04 | C07 | H071 | 120.4° | 120.1° |
C04 | C03 | C02 | 120.5° | 118.8° |
C04 | C03 | H031 | 119.7° | 120.6° |
C07 | C08 | C09 | 120.6° | 119.4° |
C07 | C08 | O26 | 121.0° | 121.2° |
C08 | C07 | H071 | 120.3° | 120.1° |
C03 | C02 | O26 | 119.6° | 120.2° |
C03 | C02 | O01 | 121.3° | 119.9° |
C02 | C03 | H031 | 119.8° | 120.6° |
C09 | C08 | O26 | 117.9° | 119.4° |
C08 | C09 | C10 | 109.3° | 109.5° |
C08 | C09 | N13 | 106.6° | 109.5° |
C08 | C09 | H093 | 109.8° | 109.5° |
C08 | O26 | C02 | 119.6° | 121.4° |
C09 | C10 | C11 | 112.9° | 109.5° |
C10 | C09 | N13 | 110.6° | 109.4° |
C10 | C09 | H093 | 109.7° | 109.5° |
C09 | C10 | H101 | 108.6° | 109.5° |
C09 | C10 | H102 | 108.6° | 109.5° |
C10 | C11 | C12 | 111.7° | 109.5° |
C11 | C10 | H101 | 108.6° | 109.5° |
C11 | C10 | H102 | 108.6° | 109.4° |
C10 | C11 | H112 | 108.9° | 109.5° |
C10 | C11 | H111 | 108.9° | 109.4° |
C09 | N13 | C14 | 120.1° | 120.0° |
N13 | C09 | H093 | 110.8° | 109.5° |
C09 | N13 | H133 | 120.0° | 119.9° |
O26 | C02 | O01 | 119.1° | 119.9° |
C12 | C11 | H112 | 108.9° | 109.5° |
C12 | C11 | H111 | 108.9° | 109.5° |
C11 | C12 | H123 | 109.5° | 109.5° |
C11 | C12 | H122 | 109.5° | 109.4° |
C11 | C12 | H121 | 109.5° | 109.4° |
O25 | C14 | N13 | 120.1° | 120.0° |
O25 | C14 | C15 | 120.7° | 120.0° |
N13 | C14 | C15 | 119.2° | 120.0° |
C14 | N13 | H133 | 120.0° | 120.0° |
C14 | C15 | C17 | 110.3° | 109.2° |
C14 | C15 | C16 | 110.4° | 109.1° |
C14 | C15 | N24 | 109.3° | 109.2° |
C17 | C15 | C16 | 111.0° | 109.1° |
C17 | C15 | N24 | 106.1° | 111.2° |
C15 | C17 | S18 | 106.3° | 103.3° |
C15 | C17 | H172 | 110.3° | 110.7° |
C15 | C17 | H171 | 110.3° | 110.7° |
C16 | C15 | N24 | 109.7° | 109.0° |
C15 | C16 | H161 | 109.5° | 109.5° |
C15 | C16 | H162 | 109.5° | 109.5° |
C15 | C16 | H163 | 109.5° | 109.5° |
C15 | N24 | C19 | 108.7° | 119.8° |
C17 | S18 | C19 | 106.4° | 95.7° |
S18 | C17 | H172 | 110.3° | 110.7° |
S18 | C17 | H171 | 110.3° | 110.6° |
N24 | C19 | S18 | 108.0° | 110.0° |
N24 | C19 | C20 | 124.8° | 125.0° |
S18 | C19 | C20 | 125.6° | 125.0° |
C19 | C20 | C21 | 120.4° | 120.0° |
C19 | C20 | N22 | 119.5° | 120.0° |
C21 | C20 | N22 | 120.2° | 120.0° |
C20 | C21 | H211 | 109.5° | 109.4° |
C20 | C21 | H212 | 109.5° | 109.4° |
C20 | C21 | H213 | 109.5° | 109.5° |
C20 | N22 | O23 | 120.1° | 120.0° |
N22 | O23 | H231 | 109.5° | 114.0° |
H052 | C05 | H051 | 109.5° | 115.6° |
H061 | C06 | H062 | 109.5° | 109.5° |
H101 | C10 | H102 | 109.5° | 109.5° |
H112 | C11 | H111 | 109.5° | 109.5° |
H123 | C12 | H122 | 109.5° | 109.5° |
H123 | C12 | H121 | 109.4° | 109.5° |
H122 | C12 | H121 | 109.5° | 109.5° |
H132 | C13 | H131 | 109.5° | 115.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
H161 | C16 | H163 | 109.5° | 109.4° |
H162 | C16 | H163 | 109.4° | 109.4° |
H172 | C17 | H171 | 109.4° | 110.7° |
H211 | C21 | H212 | 109.4° | 109.5° |
H211 | C21 | H213 | 109.5° | 109.5° |
H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C13 | C01 | H132 | 109.5° | 107.5° |
C05 | C13 | C01 | H131 | 109.5° | 107.5° |
C13 | C05 | C01 | H052 | 109.5° | 107.4° |
C13 | C05 | C01 | H051 | 109.4° | 107.5° |
C05 | C13 | C01 | C06 | 105.6° | 107.5° |
C05 | C13 | C01 | H011 | 107.8° | 107.5° |
C13 | C05 | H052 | H051 | 144.7° | 145.7° |
C05 | C13 | H132 | H131 | 144.8° | 145.7° |
C13 | C01 | C06 | H011 | 146.7° | 145.7° |
C13 | C01 | C06 | O05 | 115.5° | 116.3° |
C13 | C01 | C06 | H061 | 124.8° | 3.7° |
C13 | C01 | C06 | H062 | 4.1° | 123.7° |
C01 | C13 | H132 | H131 | 144.7° | 145.7° |
C05 | C01 | C06 | H011 | 145.9° | 145.6° |
C05 | C01 | C06 | O05 | 48.2° | 175.1° |
C01 | C05 | H052 | H051 | 144.8° | 145.7° |
C05 | C01 | C06 | H061 | 167.9° | 65.0° |
C05 | C01 | C06 | H062 | 71.5° | 55.0° |
C01 | C06 | O05 | H061 | 119.7° | 120.0° |
C01 | C06 | O05 | H062 | 119.7° | 120.0° |
C01 | C06 | O05 | C04 | 159.6° | 180.0° |
C06 | C01 | C05 | H052 | 3.1° | 145.0° |
C06 | C01 | C05 | H051 | 144.2° | 0.0° |
C01 | C06 | H061 | H062 | 120.9° | 120.0° |
C06 | C01 | C13 | H132 | 144.9° | 0.0° |
C06 | C01 | C13 | H131 | 3.9° | 145.0° |
C06 | O05 | C04 | C07 | 142.7° | 179.9° |
C06 | O05 | C04 | C03 | 62.0° | 0.1° |
O05 | C06 | C01 | H011 | 97.7° | 29.5° |
O05 | C06 | H061 | H062 | 120.9° | 120.0° |
O05 | C04 | C07 | C03 | 155.5° | 179.9° |
O05 | C04 | C07 | C08 | 146.0° | 180.0° |
O05 | C04 | C03 | C02 | 150.0° | 179.9° |
O05 | C04 | C03 | H031 | 30.0° | 0.0° |
C04 | O05 | C06 | H061 | 39.9° | 60.0° |
C04 | O05 | C06 | H062 | 80.7° | 60.0° |
O05 | C04 | C07 | H071 | 34.0° | 0.1° |
C04 | C07 | C08 | H071 | 180.0° | 179.9° |
C07 | C04 | C03 | C02 | 4.9° | 0.0° |
C04 | C07 | C08 | C09 | 167.8° | 179.9° |
C04 | C07 | C08 | O26 | 3.5° | 0.1° |
C07 | C04 | C03 | H031 | 175.1° | 179.9° |
C03 | C04 | C07 | C08 | 9.5° | 0.1° |
C04 | C03 | C02 | H031 | 180.0° | 179.9° |
C04 | C03 | C02 | O26 | 6.1° | 0.0° |
C04 | C03 | C02 | O01 | 173.8° | 180.0° |
C03 | C04 | C07 | H071 | 170.5° | 180.0° |
C07 | C08 | C09 | O26 | 171.6° | 180.0° |
C07 | C08 | C09 | C10 | 102.0° | 115.0° |
C07 | C08 | C09 | N13 | 138.4° | 125.0° |
C07 | C08 | O26 | C02 | 7.5° | 0.0° |
C07 | C08 | C09 | H093 | 18.3° | 5.0° |
C03 | C02 | O26 | C08 | 12.2° | 0.0° |
C03 | C02 | O26 | O01 | 179.9° | 180.0° |
C08 | C09 | C10 | N13 | 117.1° | 120.0° |
C08 | C09 | C10 | H093 | 120.4° | 120.1° |
C08 | C09 | C10 | C11 | 168.6° | 175.0° |
C08 | C09 | N13 | H093 | 119.4° | 120.1° |
C09 | C08 | O26 | C02 | 179.1° | 180.0° |
C08 | C09 | N13 | C14 | 130.1° | 155.0° |
C09 | C08 | C07 | H071 | 12.2° | 0.0° |
C08 | C09 | C10 | H101 | 70.9° | 55.0° |
C08 | C09 | C10 | H102 | 48.1° | 65.0° |
C08 | C09 | N13 | H133 | 49.9° | 25.0° |
O26 | C08 | C09 | C10 | 69.6° | 65.0° |
O26 | C08 | C09 | N13 | 50.0° | 55.0° |
C08 | O26 | C02 | O01 | 167.7° | 180.0° |
O26 | C08 | C07 | H071 | 176.5° | 180.0° |
O26 | C08 | C09 | H093 | 170.1° | 175.0° |
C09 | C10 | C11 | H101 | 120.5° | 120.0° |
C09 | C10 | C11 | H102 | 120.5° | 120.0° |
C10 | C09 | N13 | H093 | 121.9° | 120.0° |
C09 | C10 | C11 | C12 | 175.7° | NaN° |
C10 | C09 | N13 | C14 | 111.2° | 85.0° |
C09 | C10 | H101 | H102 | 118.5° | 120.0° |
C09 | C10 | C11 | H112 | 64.0° | 60.0° |
C09 | C10 | C11 | H111 | 55.4° | 60.0° |
C10 | C09 | N13 | H133 | 68.9° | 95.0° |
C11 | C10 | C09 | N13 | 51.5° | 65.0° |
C10 | C11 | C12 | H112 | 120.3° | 120.0° |
C10 | C11 | C12 | H111 | 120.3° | 120.0° |
C11 | C10 | C09 | H093 | 71.0° | 55.0° |
C11 | C10 | H101 | H102 | 118.4° | 120.0° |
C10 | C11 | H112 | H111 | 119.0° | 120.0° |
C10 | C11 | C12 | H123 | 180.0° | 180.0° |
C10 | C11 | C12 | H122 | 60.0° | 60.0° |
C10 | C11 | C12 | H121 | 60.0° | 60.0° |
C09 | N13 | C14 | O25 | 0.4° | 0.0° |
C09 | N13 | C14 | H133 | 180.0° | 180.0° |
C09 | N13 | C14 | C15 | 180.0° | 179.9° |
N13 | C09 | C10 | H101 | 172.0° | 175.0° |
N13 | C09 | C10 | H102 | 69.0° | 55.0° |
O26 | C02 | C03 | H031 | 173.9° | 179.9° |
O01 | C02 | C03 | H031 | 6.2° | 0.1° |
C12 | C11 | C10 | H101 | 55.2° | 60.0° |
C12 | C11 | C10 | H102 | 63.8° | 60.0° |
C12 | C11 | H112 | H111 | 119.0° | 120.0° |
C11 | C12 | H123 | H122 | 120.0° | 120.0° |
C11 | C12 | H123 | H121 | 120.0° | 119.9° |
C11 | C12 | H122 | H121 | 120.0° | 120.0° |
O25 | C14 | N13 | C15 | 179.6° | 180.0° |
O25 | C14 | C15 | C17 | 56.0° | 25.0° |
O25 | C14 | C15 | C16 | 67.0° | 94.2° |
O25 | C14 | C15 | N24 | 172.3° | 146.8° |
O25 | C14 | N13 | H133 | 179.6° | 180.0° |
N13 | C14 | C15 | C17 | 124.4° | 155.0° |
N13 | C14 | C15 | C16 | 112.6° | 85.8° |
N13 | C14 | C15 | N24 | 8.1° | 33.2° |
C14 | N13 | C09 | H093 | 10.7° | 34.9° |
C14 | C15 | C17 | C16 | 122.7° | 119.2° |
C14 | C15 | C17 | N24 | 118.3° | 120.5° |
C14 | C15 | C16 | N24 | 120.5° | 119.1° |
C14 | C15 | C17 | S18 | 131.6° | 120.5° |
C14 | C15 | N24 | C19 | 120.0° | 120.5° |
C14 | C15 | C16 | H161 | 180.0° | 59.2° |
C14 | C15 | C16 | H162 | 60.0° | 179.3° |
C14 | C15 | C16 | H163 | 60.0° | 60.7° |
C14 | C15 | C17 | H172 | 12.1° | 2.0° |
C14 | C15 | C17 | H171 | 108.8° | 121.1° |
C15 | C14 | N13 | H133 | 0.0° | 0.0° |
C17 | C15 | C16 | N24 | 116.9° | 121.6° |
C15 | C17 | S18 | H172 | 119.5° | 118.5° |
C15 | C17 | S18 | H171 | 119.5° | 118.5° |
C17 | C15 | N24 | C19 | 1.1° | 0.1° |
C15 | C17 | S18 | C19 | 20.9° | 0.0° |
C17 | C15 | C16 | H161 | 57.4° | 178.4° |
C17 | C15 | C16 | H162 | 62.6° | 61.4° |
C17 | C15 | C16 | H163 | 177.4° | 58.5° |
C15 | C17 | H172 | H171 | 121.4° | 123.1° |
C16 | C15 | C17 | S18 | 105.7° | 120.3° |
C16 | C15 | N24 | C19 | 118.8° | 120.4° |
C15 | C16 | H161 | H162 | 120.0° | 120.1° |
C15 | C16 | H161 | H163 | 120.0° | 120.0° |
C15 | C16 | H162 | H163 | 120.0° | 120.0° |
C16 | C15 | C17 | H172 | 134.8° | 121.2° |
C16 | C15 | C17 | H171 | 13.8° | 1.9° |
N24 | C15 | C17 | S18 | 13.4° | 0.0° |
C15 | N24 | C19 | S18 | 12.2° | 0.1° |
C15 | N24 | C19 | C20 | 178.2° | 180.0° |
N24 | C15 | C16 | H161 | 59.5° | 59.9° |
N24 | C15 | C16 | H162 | 179.6° | 60.2° |
N24 | C15 | C16 | H163 | 60.5° | 179.9° |
N24 | C15 | C17 | H172 | 106.2° | 118.5° |
N24 | C15 | C17 | H171 | 132.9° | 118.4° |
C17 | S18 | C19 | N24 | 20.4° | 0.0° |
C17 | S18 | C19 | C20 | 173.7° | 180.0° |
S18 | C17 | H172 | H171 | 121.5° | 123.0° |
N24 | C19 | S18 | C20 | 165.9° | 180.0° |
N24 | C19 | C20 | C21 | 33.8° | 0.1° |
N24 | C19 | C20 | N22 | 146.3° | 180.0° |
S18 | C19 | C20 | C21 | 162.6° | 180.0° |
S18 | C19 | C20 | N22 | 17.3° | 0.0° |
C19 | S18 | C17 | H172 | 98.6° | 118.5° |
C19 | S18 | C17 | H171 | 140.4° | 118.5° |
C19 | C20 | C21 | N22 | 179.9° | 180.0° |
C19 | C20 | N22 | O23 | 180.0° | 180.0° |
C19 | C20 | C21 | H211 | 180.0° | 90.0° |
C19 | C20 | C21 | H212 | 60.0° | 150.1° |
C19 | C20 | C21 | H213 | 60.0° | 30.1° |
C21 | C20 | N22 | O23 | 0.1° | 0.0° |
C20 | C21 | H211 | H212 | 120.0° | 119.9° |
C20 | C21 | H211 | H213 | 120.0° | 120.0° |
C20 | C21 | H212 | H213 | 120.0° | 120.0° |
C20 | N22 | O23 | H231 | 180.0° | 179.9° |
N22 | C20 | C21 | H211 | 0.1° | 89.9° |
N22 | C20 | C21 | H212 | 120.1° | 30.0° |
N22 | C20 | C21 | H213 | 119.9° | 150.0° |
H011 | C01 | C05 | H052 | 142.7° | 0.1° |
H011 | C01 | C05 | H051 | 1.6° | 145.0° |
H011 | C01 | C06 | H061 | 21.9° | 149.4° |
H011 | C01 | C06 | H062 | 142.6° | 90.6° |
H011 | C01 | C13 | H132 | 1.7° | 145.0° |
H011 | C01 | C13 | H131 | 142.7° | 0.1° |
H052 | C05 | C13 | H132 | 141.1° | 145.0° |
H052 | C05 | C13 | H131 | 0.1° | 0.0° |
H051 | C05 | C13 | H132 | 0.0° | 0.0° |
H051 | C05 | C13 | H131 | 141.1° | 145.0° |
H093 | C09 | C10 | H101 | 49.5° | 65.0° |
H093 | C09 | C10 | H102 | 168.5° | 175.0° |
H093 | C09 | N13 | H133 | 169.3° | 145.0° |
H101 | C10 | C11 | H112 | 175.5° | 180.0° |
H101 | C10 | C11 | H111 | 65.2° | 60.0° |
H102 | C10 | C11 | H112 | 56.5° | 60.0° |
H102 | C10 | C11 | H111 | 175.9° | 180.0° |
H112 | C11 | C12 | H123 | 59.6° | 60.0° |
H112 | C11 | C12 | H122 | 179.7° | 180.0° |
H112 | C11 | C12 | H121 | 60.3° | 60.0° |
H111 | C11 | C12 | H123 | 59.7° | 60.0° |
H111 | C11 | C12 | H122 | 60.4° | 60.0° |
H111 | C11 | C12 | H121 | 179.6° | 180.0° |
H123 | C12 | H122 | H121 | 120.0° | 120.1° |
H161 | C16 | H162 | H163 | 120.0° | 120.0° |
H211 | C21 | H212 | H213 | 120.0° | 120.1° |