DYW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C07 | sing | 1.55Å | 1.62Å | |
C06 | C05 | sing | 1.55Å | 1.35Å | |
O51 | C50 | doub | 1.21Å | 1.26Å | |
C07 | N03 | sing | 1.48Å | 1.35Å | |
C50 | O52 | sing | 1.34Å | 1.27Å | |
C50 | C49 | sing | 1.51Å | 1.49Å | |
C49 | C48 | sing | 1.53Å | 1.49Å | |
C05 | C04 | sing | 1.54Å | 1.57Å | |
N03 | C04 | sing | 1.47Å | 1.53Å | |
N03 | C02 | sing | 1.35Å | 1.46Å | |
C04 | C08 | sing | 1.51Å | 1.44Å | |
N53 | C48 | sing | 1.47Å | 1.47Å | |
C48 | C02 | sing | 1.51Å | 1.55Å | |
C02 | O01 | doub | 1.21Å | 1.18Å | |
C08 | O47 | doub | 1.21Å | 1.20Å | |
C49 | H1 | sing | 1.09Å | 1.10Å | |
C49 | H2 | sing | 1.09Å | 1.10Å | |
C04 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C48 | H11 | sing | 1.09Å | 1.10Å | |
N53 | H12 | sing | 1.01Å | 1.00Å | |
N53 | H13 | sing | 1.01Å | 1.00Å | |
O52 | H15 | sing | 0.97Å | 0.95Å | |
C08 | O1 | sing | 1.34Å | 1.47Å | |
O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C06 | C05 | 107.1° | 101.6° |
C06 | C07 | N03 | 104.8° | 104.8° |
C07 | C06 | H6 | 110.1° | 111.0° |
C07 | C06 | H7 | 110.1° | 111.0° |
C06 | C07 | H8 | 110.7° | 110.4° |
C06 | C07 | H9 | 110.6° | 110.4° |
C06 | C05 | C04 | 105.2° | 103.0° |
C06 | C05 | H4 | 110.6° | 110.8° |
C06 | C05 | H5 | 110.5° | 110.9° |
C05 | C06 | H6 | 110.0° | 111.0° |
C05 | C06 | H7 | 110.1° | 111.1° |
O51 | C50 | O52 | 122.9° | 119.9° |
O51 | C50 | C49 | 117.6° | 120.0° |
C07 | N03 | C04 | 109.6° | 108.5° |
C07 | N03 | C02 | 130.0° | 125.7° |
N03 | C07 | H8 | 110.6° | 110.5° |
N03 | C07 | H9 | 110.6° | 110.3° |
O52 | C50 | C49 | 119.4° | 120.0° |
C50 | O52 | H15 | 109.5° | 117.0° |
C50 | C49 | C48 | 114.2° | 109.5° |
C50 | C49 | H1 | 108.3° | 109.5° |
C50 | C49 | H2 | 108.3° | 109.4° |
C49 | C48 | N53 | 108.9° | 109.5° |
C49 | C48 | C02 | 112.4° | 109.5° |
C48 | C49 | H1 | 108.3° | 109.5° |
C48 | C49 | H2 | 108.3° | 109.5° |
C49 | C48 | H11 | 104.8° | 109.5° |
C05 | C04 | N03 | 104.4° | 107.4° |
C05 | C04 | C08 | 108.6° | 109.9° |
C05 | C04 | H3 | 109.9° | 109.9° |
C04 | C05 | H4 | 110.5° | 110.7° |
C04 | C05 | H5 | 110.5° | 110.7° |
C04 | N03 | C02 | 120.3° | 125.8° |
N03 | C04 | C08 | 111.6° | 109.9° |
N03 | C04 | H3 | 110.3° | 109.8° |
N03 | C02 | C48 | 130.7° | 120.0° |
N03 | C02 | O01 | 113.5° | 120.0° |
C04 | C08 | O47 | 123.3° | 120.1° |
C08 | C04 | H3 | 111.7° | 109.9° |
C04 | C08 | O1 | 120.6° | 120.0° |
N53 | C48 | C02 | 120.1° | 109.4° |
N53 | C48 | H11 | 105.0° | 109.5° |
C48 | N53 | H12 | 109.5° | 111.0° |
C48 | N53 | H13 | 109.5° | 111.0° |
C48 | C02 | O01 | 115.9° | 120.0° |
C02 | C48 | H11 | 104.3° | 109.4° |
O47 | C08 | O1 | 116.1° | 120.0° |
H1 | C49 | H2 | 109.4° | 109.4° |
H4 | C05 | H5 | 109.5° | 110.6° |
H6 | C06 | H7 | 109.5° | 110.9° |
H8 | C07 | H9 | 109.5° | 110.4° |
H12 | N53 | H13 | 109.5° | 111.0° |
C08 | O1 | H10 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C06 | C05 | H6 | 119.6° | 118.0° |
C07 | C06 | C05 | H7 | 119.6° | 118.1° |
C06 | C07 | N03 | H8 | 119.3° | 118.9° |
C06 | C07 | N03 | H9 | 119.2° | 118.8° |
C07 | C06 | C05 | C04 | 28.8° | 35.5° |
C06 | C07 | N03 | C04 | 15.9° | 24.3° |
C06 | C07 | N03 | C02 | 166.8° | 155.8° |
C07 | C06 | C05 | H4 | 148.1° | 82.9° |
C07 | C06 | C05 | H5 | 90.5° | 154.0° |
C07 | C06 | H6 | H7 | 121.1° | 123.9° |
C06 | C07 | H8 | H9 | 122.2° | 122.3° |
C05 | C06 | C07 | N03 | 29.8° | 37.1° |
C06 | C05 | C04 | H4 | 119.3° | 118.4° |
C06 | C05 | C04 | H5 | 119.3° | 118.6° |
C06 | C05 | C04 | N03 | 19.4° | 22.1° |
C06 | C05 | C04 | C08 | 138.6° | 141.6° |
C06 | C05 | C04 | H3 | 98.9° | 97.3° |
C06 | C05 | H4 | H5 | 122.0° | 123.3° |
C05 | C06 | H6 | H7 | 121.1° | 124.0° |
C05 | C06 | C07 | H8 | 89.5° | 81.8° |
C05 | C06 | C07 | H9 | 149.0° | 155.9° |
O51 | C50 | O52 | C49 | 176.4° | 180.0° |
O51 | C50 | C49 | C48 | 63.6° | 0.0° |
O51 | C50 | C49 | H1 | 57.1° | 120.0° |
O51 | C50 | C49 | H2 | 175.7° | 120.0° |
O51 | C50 | O52 | H15 | 0.0° | 0.0° |
C07 | N03 | C04 | C05 | 0.1° | 1.2° |
C07 | N03 | C04 | C02 | 177.6° | 179.9° |
C07 | N03 | C04 | C08 | 117.2° | 118.3° |
C07 | N03 | C02 | C48 | 2.5° | 0.0° |
C07 | N03 | C02 | O01 | 179.2° | 180.0° |
C07 | N03 | C04 | H3 | 117.9° | 120.7° |
N03 | C07 | C06 | H6 | 89.9° | 155.1° |
N03 | C07 | C06 | H7 | 149.4° | 81.1° |
N03 | C07 | H8 | H9 | 122.1° | 122.2° |
O52 | C50 | C49 | C48 | 119.8° | 180.0° |
O52 | C50 | C49 | H1 | 119.5° | 60.0° |
O52 | C50 | C49 | H2 | 0.9° | 60.0° |
C50 | C49 | C48 | H1 | 120.7° | 120.0° |
C50 | C49 | C48 | H2 | 120.7° | 120.0° |
C50 | C49 | C48 | N53 | 162.9° | 65.0° |
C50 | C49 | C48 | C02 | 27.4° | 175.0° |
C50 | C49 | H1 | H2 | 117.8° | 120.0° |
C50 | C49 | C48 | H11 | 85.2° | 55.0° |
C49 | C50 | O52 | H15 | 176.4° | 180.0° |
C49 | C48 | C02 | N03 | 81.5° | 80.0° |
C49 | C48 | N53 | C02 | 131.5° | 120.0° |
C49 | C48 | N53 | H11 | 111.8° | 120.0° |
C49 | C48 | C02 | H11 | 112.9° | 120.0° |
C49 | C48 | C02 | O01 | 96.8° | 100.0° |
C48 | C49 | H1 | H2 | 117.8° | 120.0° |
C49 | C48 | N53 | H12 | 180.0° | 176.0° |
C49 | C48 | N53 | H13 | 60.0° | 60.0° |
C05 | C04 | N03 | C08 | 117.1° | 119.5° |
C05 | C04 | N03 | H3 | 118.0° | 119.5° |
C05 | C04 | N03 | C02 | 177.5° | 178.9° |
C05 | C04 | C08 | H3 | 121.4° | 121.1° |
C05 | C04 | C08 | O47 | 96.7° | 118.2° |
C04 | C05 | H4 | H5 | 122.0° | 123.1° |
C04 | C05 | C06 | H6 | 90.9° | 153.5° |
C04 | C05 | C06 | H7 | 148.4° | 82.6° |
C05 | C04 | C08 | O1 | 83.6° | 61.7° |
N03 | C04 | C08 | H3 | 124.1° | 121.0° |
C04 | N03 | C02 | C48 | 179.5° | 179.8° |
C04 | N03 | C02 | O01 | 2.2° | 0.1° |
N03 | C04 | C08 | O47 | 148.8° | 0.3° |
N03 | C04 | C05 | H4 | 138.8° | 96.3° |
N03 | C04 | C05 | H5 | 99.9° | 140.7° |
C04 | N03 | C07 | H8 | 103.3° | 94.6° |
C04 | N03 | C07 | H9 | 135.2° | 143.1° |
N03 | C04 | C08 | O1 | 30.9° | 179.7° |
C02 | N03 | C04 | C08 | 60.4° | 61.5° |
N03 | C02 | C48 | N53 | 48.5° | 160.0° |
N03 | C02 | C48 | O01 | 178.3° | 179.9° |
C02 | N03 | C04 | H3 | 64.5° | 59.4° |
C02 | N03 | C07 | H8 | 73.9° | 85.2° |
C02 | N03 | C07 | H9 | 47.5° | 37.0° |
N03 | C02 | C48 | H11 | 165.6° | 40.0° |
C04 | C08 | O47 | O1 | 179.8° | 179.9° |
C08 | C04 | C05 | H4 | 102.1° | 23.2° |
C08 | C04 | C05 | H5 | 19.3° | 99.8° |
C04 | C08 | O1 | H10 | 179.8° | 180.0° |
N53 | C48 | C02 | H11 | 117.1° | 119.9° |
N53 | C48 | C02 | O01 | 133.2° | 20.1° |
N53 | C48 | C49 | H1 | 42.1° | 175.0° |
N53 | C48 | C49 | H2 | 76.4° | 55.0° |
C48 | N53 | H12 | H13 | 120.0° | 124.0° |
C02 | C48 | C49 | H1 | 93.3° | 55.0° |
C02 | C48 | C49 | H2 | 148.1° | 65.0° |
C02 | C48 | N53 | H12 | 48.5° | 64.0° |
C02 | C48 | N53 | H13 | 71.5° | 60.0° |
O01 | C02 | C48 | H11 | 16.1° | 140.0° |
O47 | C08 | C04 | H3 | 24.7° | 120.7° |
O47 | C08 | O1 | H10 | 0.0° | 0.0° |
H1 | C49 | C48 | H11 | 154.1° | 65.0° |
H2 | C49 | C48 | H11 | 35.5° | 175.0° |
H3 | C04 | C05 | H4 | 20.4° | 144.2° |
H3 | C04 | C05 | H5 | 141.8° | 21.2° |
H3 | C04 | C08 | O1 | 155.0° | 59.4° |
H4 | C05 | C06 | H6 | 28.4° | 35.1° |
H4 | C05 | C06 | H7 | 92.3° | 159.0° |
H5 | C05 | C06 | H6 | 149.8° | 88.0° |
H5 | C05 | C06 | H7 | 29.1° | 35.9° |
H6 | C06 | C07 | H8 | 150.9° | 36.1° |
H6 | C06 | C07 | H9 | 29.4° | 86.1° |
H7 | C06 | C07 | H8 | 30.2° | 159.9° |
H7 | C06 | C07 | H9 | 91.3° | 37.7° |
H11 | C48 | N53 | H12 | 68.2° | 56.0° |
H11 | C48 | N53 | H13 | 171.8° | 180.0° |