WLA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C07 | sing | 1.53Å | 1.53Å | |
C06 | O05 | sing | 1.43Å | 1.47Å | |
C07 | C02 | sing | 1.53Å | 1.46Å | |
O05 | C04 | sing | 1.43Å | 1.47Å | |
C10 | C09 | sing | 1.53Å | 1.54Å | |
C10 | N11 | sing | 1.47Å | 1.41Å | |
C09 | N08 | sing | 1.47Å | 1.40Å | |
C02 | C01 | sing | 1.53Å | 1.56Å | |
C02 | C03 | sing | 1.53Å | 1.48Å | |
C04 | C03 | sing | 1.53Å | 1.54Å | |
N11 | C12 | sing | 1.47Å | 1.42Å | |
C01 | N08 | sing | 1.47Å | 1.27Å | |
N08 | C13 | sing | 1.47Å | 1.41Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
C09 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
N11 | H21 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C06 | O05 | 110.1° | 109.4° |
C06 | C07 | C02 | 109.8° | 109.2° |
C07 | C06 | H12 | 109.3° | 109.5° |
C07 | C06 | H13 | 109.3° | 109.5° |
C06 | C07 | H14 | 109.4° | 109.5° |
C06 | C07 | H15 | 109.4° | 109.5° |
C06 | O05 | C04 | 113.3° | 114.1° |
O05 | C06 | H12 | 109.3° | 109.5° |
O05 | C06 | H13 | 109.3° | 109.5° |
C07 | C02 | C01 | 112.3° | 109.6° |
C07 | C02 | C03 | 107.5° | 109.1° |
C07 | C02 | H7 | 109.5° | 109.6° |
C02 | C07 | H14 | 109.4° | 109.5° |
C02 | C07 | H15 | 109.4° | 109.6° |
O05 | C04 | C03 | 115.8° | 109.4° |
O05 | C04 | H10 | 107.9° | 109.5° |
O05 | C04 | H11 | 107.9° | 109.5° |
C09 | C10 | N11 | 116.1° | 109.4° |
C10 | C09 | N08 | 111.3° | 109.4° |
C09 | C10 | H1 | 107.8° | 109.5° |
C09 | C10 | H2 | 107.8° | 109.4° |
C10 | C09 | H16 | 109.0° | 109.5° |
C10 | C09 | H17 | 109.0° | 109.5° |
C10 | N11 | C12 | 117.4° | 110.9° |
N11 | C10 | H1 | 107.8° | 109.5° |
N11 | C10 | H2 | 107.8° | 109.5° |
C10 | N11 | H21 | 107.5° | 111.0° |
C09 | N08 | C01 | 122.7° | 111.0° |
C09 | N08 | C13 | 106.0° | 110.9° |
N08 | C09 | H16 | 109.0° | 109.5° |
N08 | C09 | H17 | 109.0° | 109.4° |
C01 | C02 | C03 | 110.2° | 109.6° |
C02 | C01 | N08 | 119.8° | 109.5° |
C02 | C01 | H5 | 106.8° | 109.4° |
C02 | C01 | H6 | 106.8° | 109.5° |
C01 | C02 | H7 | 108.2° | 109.5° |
C02 | C03 | C04 | 113.1° | 109.2° |
C03 | C02 | H7 | 109.2° | 109.5° |
C02 | C03 | H8 | 108.6° | 109.6° |
C02 | C03 | H9 | 108.6° | 109.5° |
C04 | C03 | H8 | 108.5° | 109.5° |
C04 | C03 | H9 | 108.5° | 109.6° |
C03 | C04 | H10 | 107.9° | 109.5° |
C03 | C04 | H11 | 107.8° | 109.4° |
N11 | C12 | C13 | 114.7° | 109.3° |
N11 | C12 | H18 | 108.1° | 109.5° |
N11 | C12 | H19 | 108.1° | 109.5° |
C12 | N11 | H21 | 107.4° | 111.0° |
C01 | N08 | C13 | 115.6° | 111.0° |
N08 | C01 | H5 | 106.8° | 109.5° |
N08 | C01 | H6 | 106.9° | 109.5° |
N08 | C13 | C12 | 111.4° | 109.4° |
N08 | C13 | H3 | 109.0° | 109.5° |
N08 | C13 | H4 | 109.0° | 109.5° |
C12 | C13 | H3 | 109.0° | 109.5° |
C12 | C13 | H4 | 109.0° | 109.5° |
C13 | C12 | H18 | 108.2° | 109.5° |
C13 | C12 | H19 | 108.2° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.5° | 109.4° |
H8 | C03 | H9 | 109.5° | 109.5° |
H10 | C04 | H11 | 109.5° | 109.5° |
H12 | C06 | H13 | 109.5° | 109.5° |
H14 | C07 | H15 | 109.5° | 109.6° |
H16 | C09 | H17 | 109.5° | 109.5° |
H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C06 | O05 | H12 | 120.1° | 120.0° |
C07 | C06 | O05 | H13 | 120.1° | 120.0° |
C06 | C07 | C02 | H14 | 120.0° | 119.9° |
C06 | C07 | C02 | H15 | 120.1° | 119.9° |
C07 | C06 | O05 | C04 | 49.7° | 61.2° |
C06 | C07 | C02 | C01 | 173.2° | 176.9° |
C06 | C07 | C02 | C03 | 65.4° | 57.0° |
C06 | C07 | C02 | H7 | 53.1° | 62.9° |
C07 | C06 | H12 | H13 | 119.7° | 120.0° |
C06 | C07 | H14 | H15 | 119.9° | 120.2° |
O05 | C06 | C07 | C02 | 64.3° | 57.6° |
C06 | O05 | C04 | C03 | 40.0° | 61.2° |
C06 | O05 | C04 | H10 | 160.9° | 58.8° |
C06 | O05 | C04 | H11 | 80.9° | 178.9° |
O05 | C06 | H12 | H13 | 119.7° | 120.0° |
O05 | C06 | C07 | H14 | 175.6° | 62.3° |
O05 | C06 | C07 | H15 | 55.7° | 177.5° |
C07 | C02 | C01 | C03 | 119.8° | 119.6° |
C07 | C02 | C01 | H7 | 120.9° | 120.3° |
C07 | C02 | C03 | H7 | 118.7° | 119.9° |
C07 | C02 | C03 | C04 | 54.0° | 57.0° |
C07 | C02 | C01 | N08 | 91.2° | 65.4° |
C07 | C02 | C01 | H5 | 30.3° | 54.6° |
C07 | C02 | C01 | H6 | 147.4° | 174.6° |
C07 | C02 | C03 | H8 | 174.6° | 176.8° |
C07 | C02 | C03 | H9 | 66.5° | 63.0° |
C02 | C07 | C06 | H12 | 175.6° | 177.6° |
C02 | C07 | C06 | H13 | 55.8° | 62.4° |
C02 | C07 | H14 | H15 | 119.9° | 120.2° |
O05 | C04 | C03 | C02 | 42.4° | 57.6° |
O05 | C04 | C03 | H10 | 120.9° | 120.0° |
O05 | C04 | C03 | H11 | 120.9° | 120.0° |
O05 | C04 | C03 | H8 | 163.0° | 177.5° |
O05 | C04 | C03 | H9 | 78.1° | 62.3° |
O05 | C04 | H10 | H11 | 117.1° | 120.1° |
C04 | O05 | C06 | H12 | 169.8° | 178.8° |
C04 | O05 | C06 | H13 | 70.3° | 58.8° |
C09 | C10 | N11 | H1 | 121.0° | 119.9° |
C09 | C10 | N11 | H2 | 120.9° | 119.9° |
C10 | C09 | N08 | H16 | 120.3° | 120.0° |
C10 | C09 | N08 | H17 | 120.3° | 120.0° |
C09 | C10 | N11 | C12 | 28.2° | 59.4° |
C10 | C09 | N08 | C01 | 162.5° | 176.8° |
C10 | C09 | N08 | C13 | 61.6° | 59.3° |
C09 | C10 | H1 | H2 | 117.0° | 120.0° |
C10 | C09 | H16 | H17 | 119.2° | 120.1° |
C09 | C10 | N11 | H21 | 149.3° | 64.6° |
N11 | C10 | C09 | N08 | 14.4° | 58.4° |
C10 | N11 | C12 | H21 | 121.1° | 123.9° |
C10 | N11 | C12 | C13 | 22.0° | 59.4° |
N11 | C10 | H1 | H2 | 117.0° | 120.1° |
N11 | C10 | C09 | H16 | 134.7° | 178.4° |
N11 | C10 | C09 | H17 | 105.8° | 61.5° |
C10 | N11 | C12 | H18 | 98.8° | 60.6° |
C10 | N11 | C12 | H19 | 142.8° | 179.3° |
C09 | N08 | C01 | C02 | 8.3° | 75.7° |
C09 | N08 | C01 | C13 | 132.1° | 123.8° |
C09 | N08 | C13 | C12 | 68.7° | 59.3° |
N08 | C09 | C10 | H1 | 135.4° | 178.4° |
N08 | C09 | C10 | H2 | 106.5° | 61.6° |
C09 | N08 | C13 | H3 | 171.0° | 60.7° |
C09 | N08 | C13 | H4 | 51.6° | 179.3° |
C09 | N08 | C01 | H5 | 113.2° | 164.3° |
C09 | N08 | C01 | H6 | 129.8° | 44.3° |
N08 | C09 | H16 | H17 | 119.1° | 120.0° |
C01 | C02 | C03 | H7 | 118.7° | 120.2° |
C01 | C02 | C03 | C04 | 176.7° | 176.9° |
C02 | C01 | N08 | H5 | 121.5° | 120.0° |
C02 | C01 | N08 | H6 | 121.5° | 120.1° |
C02 | C01 | N08 | C13 | 123.8° | 160.4° |
C02 | C01 | H5 | H6 | 115.3° | 120.0° |
C01 | C02 | C03 | H8 | 62.8° | 63.2° |
C01 | C02 | C03 | H9 | 56.1° | 56.9° |
C01 | C02 | C07 | H14 | 53.2° | 57.0° |
C01 | C02 | C07 | H15 | 66.7° | 63.2° |
C02 | C03 | C04 | H8 | 120.6° | 119.9° |
C02 | C03 | C04 | H9 | 120.5° | 120.0° |
C03 | C02 | C01 | N08 | 149.1° | 175.0° |
C03 | C02 | C01 | H5 | 89.5° | 65.0° |
C03 | C02 | C01 | H6 | 27.6° | 55.0° |
C02 | C03 | H8 | H9 | 118.3° | 120.1° |
C02 | C03 | C04 | H10 | 163.4° | 62.4° |
C02 | C03 | C04 | H11 | 78.5° | 177.6° |
C03 | C02 | C07 | H14 | 174.6° | 62.9° |
C03 | C02 | C07 | H15 | 54.6° | 176.9° |
C04 | C03 | C02 | H7 | 64.6° | 63.0° |
C04 | C03 | H8 | H9 | 118.3° | 120.2° |
C03 | C04 | H10 | H11 | 117.1° | 120.0° |
N11 | C12 | C13 | N08 | 26.4° | 58.4° |
N11 | C12 | C13 | H18 | 120.8° | 120.0° |
N11 | C12 | C13 | H19 | 120.8° | 120.0° |
C12 | N11 | C10 | H1 | 92.8° | 179.3° |
C12 | N11 | C10 | H2 | 149.1° | 60.6° |
N11 | C12 | C13 | H3 | 146.7° | 61.6° |
N11 | C12 | C13 | H4 | 93.9° | 178.4° |
N11 | C12 | H18 | H19 | 117.6° | 120.1° |
C01 | N08 | C13 | C12 | 151.8° | 176.8° |
C01 | N08 | C13 | H3 | 31.5° | 63.2° |
C01 | N08 | C13 | H4 | 88.0° | 56.8° |
N08 | C01 | H5 | H6 | 115.3° | 120.0° |
N08 | C01 | C02 | H7 | 29.7° | 54.9° |
C01 | N08 | C09 | H16 | 42.2° | 56.8° |
C01 | N08 | C09 | H17 | 77.2° | 63.2° |
N08 | C13 | C12 | H3 | 120.3° | 120.0° |
N08 | C13 | C12 | H4 | 120.3° | 119.9° |
N08 | C13 | H3 | H4 | 119.1° | 120.0° |
C13 | N08 | C01 | H5 | 114.7° | 40.5° |
C13 | N08 | C01 | H6 | 2.4° | 79.5° |
C13 | N08 | C09 | H16 | 178.1° | 179.3° |
C13 | N08 | C09 | H17 | 58.7° | 60.7° |
N08 | C13 | C12 | H18 | 147.2° | 61.5° |
N08 | C13 | C12 | H19 | 94.4° | 178.4° |
C12 | C13 | H3 | H4 | 119.1° | 120.1° |
C13 | C12 | H18 | H19 | 117.6° | 120.1° |
C13 | C12 | N11 | H21 | 143.1° | 64.6° |
H1 | C10 | C09 | H16 | 104.3° | 61.7° |
H1 | C10 | C09 | H17 | 15.1° | 58.4° |
H1 | C10 | N11 | H21 | 28.3° | 55.4° |
H2 | C10 | C09 | H16 | 13.8° | 58.4° |
H2 | C10 | C09 | H17 | 133.2° | 178.5° |
H2 | C10 | N11 | H21 | 89.8° | 175.5° |
H3 | C13 | C12 | H18 | 92.5° | 178.5° |
H3 | C13 | C12 | H19 | 25.9° | 58.4° |
H4 | C13 | C12 | H18 | 26.9° | 58.4° |
H4 | C13 | C12 | H19 | 145.3° | 61.7° |
H5 | C01 | C02 | H7 | 151.2° | 174.9° |
H6 | C01 | C02 | H7 | 91.7° | 65.2° |
H7 | C02 | C03 | H8 | 56.0° | 56.9° |
H7 | C02 | C03 | H9 | 174.9° | 177.0° |
H7 | C02 | C07 | H14 | 66.9° | 177.2° |
H7 | C02 | C07 | H15 | 173.1° | 57.0° |
H8 | C03 | C04 | H10 | 76.1° | 57.6° |
H8 | C03 | C04 | H11 | 42.1° | 62.5° |
H9 | C03 | C04 | H10 | 42.8° | 177.7° |
H9 | C03 | C04 | H11 | 161.0° | 57.6° |
H12 | C06 | C07 | H14 | 55.5° | 57.7° |
H12 | C06 | C07 | H15 | 64.4° | 62.5° |
H13 | C06 | C07 | H14 | 64.3° | 177.7° |
H13 | C06 | C07 | H15 | 175.8° | 57.5° |
H18 | C12 | N11 | H21 | 22.4° | 175.5° |
H19 | C12 | N11 | H21 | 96.1° | 55.4° |