YC4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL13 | C12 | sing | 1.74Å | 1.74Å | |
O15 | C14 | doub | 1.22Å | 1.13Å | |
C14 | C12 | sing | 1.40Å | 1.47Å | |
C14 | N02 | sing | 1.35Å | 1.48Å | |
C12 | C05 | doub | 1.38Å | 1.43Å | |
N02 | C01 | sing | 1.46Å | 1.46Å | |
N02 | N03 | sing | 1.40Å | 1.41Å | |
C05 | N06 | sing | 1.38Å | 1.42Å | |
C05 | C04 | sing | 1.41Å | 1.45Å | |
N06 | C07 | sing | 1.47Å | 1.53Å | |
C08 | C07 | sing | 1.55Å | 1.56Å | |
C08 | C09 | sing | 1.55Å | 1.56Å | |
N03 | C04 | doub | 1.30Å | 1.49Å | |
C07 | C11 | sing | 1.54Å | 1.34Å | |
C09 | N10 | sing | 1.49Å | 1.34Å | |
C11 | N10 | sing | 1.48Å | 1.64Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
N06 | H14 | sing | 0.97Å | 1.00Å | |
N10 | H15 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL13 | C12 | C14 | 120.2° | 120.5° |
CL13 | C12 | C05 | 118.2° | 120.5° |
O15 | C14 | C12 | 122.1° | 120.2° |
O15 | C14 | N02 | 121.6° | 120.2° |
C12 | C14 | N02 | 116.3° | 119.6° |
C14 | C12 | C05 | 121.5° | 119.0° |
C14 | N02 | C01 | 119.4° | 119.7° |
C14 | N02 | N03 | 123.0° | 120.5° |
C12 | C05 | N06 | 120.4° | 120.3° |
C12 | C05 | C04 | 121.1° | 119.4° |
C01 | N02 | N03 | 117.6° | 119.7° |
N02 | C01 | H1 | 109.5° | 109.4° |
N02 | C01 | H2 | 109.5° | 109.5° |
N02 | C01 | H3 | 109.5° | 109.4° |
N02 | N03 | C04 | 119.7° | 121.0° |
N06 | C05 | C04 | 118.5° | 120.3° |
C05 | N06 | C07 | 117.7° | 120.0° |
C05 | N06 | H14 | 107.4° | 120.0° |
C05 | C04 | N03 | 118.4° | 120.4° |
C05 | C04 | H4 | 120.8° | 119.8° |
N06 | C07 | C08 | 107.5° | 110.4° |
N06 | C07 | C11 | 108.8° | 110.3° |
N06 | C07 | H5 | 110.3° | 110.3° |
C07 | N06 | H14 | 107.4° | 120.0° |
C07 | C08 | C09 | 101.4° | 103.0° |
C08 | C07 | C11 | 106.7° | 105.1° |
C08 | C07 | H5 | 110.0° | 110.3° |
C07 | C08 | H6 | 111.5° | 110.8° |
C07 | C08 | H7 | 111.5° | 110.7° |
C08 | C09 | N10 | 106.7° | 103.2° |
C09 | C08 | H6 | 111.5° | 110.7° |
C09 | C08 | H7 | 111.5° | 110.7° |
C08 | C09 | H8 | 110.2° | 110.7° |
C08 | C09 | H9 | 110.2° | 110.7° |
N03 | C04 | H4 | 120.8° | 119.7° |
C07 | C11 | N10 | 105.3° | 107.1° |
C11 | C07 | H5 | 113.3° | 110.3° |
C07 | C11 | H10 | 110.5° | 109.9° |
C07 | C11 | H11 | 110.5° | 109.9° |
C09 | N10 | C11 | 108.0° | 105.9° |
N10 | C09 | H8 | 110.2° | 110.7° |
N10 | C09 | H9 | 110.1° | 110.7° |
C09 | N10 | H15 | 109.8° | 111.0° |
N10 | C11 | H10 | 110.5° | 109.9° |
N10 | C11 | H11 | 110.5° | 109.9° |
C11 | N10 | H15 | 109.8° | 111.0° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H6 | C08 | H7 | 109.5° | 110.8° |
H8 | C09 | H9 | 109.5° | 110.8° |
H10 | C11 | H11 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL13 | C12 | C14 | O15 | 1.7° | 0.0° |
CL13 | C12 | C14 | C05 | 179.5° | 180.0° |
CL13 | C12 | C14 | N02 | 179.6° | 179.9° |
CL13 | C12 | C05 | N06 | 0.8° | 0.0° |
CL13 | C12 | C05 | C04 | 179.3° | 180.0° |
O15 | C14 | C12 | N02 | 178.8° | 179.9° |
O15 | C14 | C12 | C05 | 178.8° | 180.0° |
O15 | C14 | N02 | C01 | 0.8° | 0.0° |
O15 | C14 | N02 | N03 | 178.9° | 179.7° |
C12 | C14 | N02 | C01 | 179.6° | 180.0° |
C12 | C14 | N02 | N03 | 0.1° | 0.3° |
C14 | C12 | C05 | N06 | 179.7° | 180.0° |
C14 | C12 | C05 | C04 | 0.3° | 0.0° |
N02 | C14 | C12 | C05 | 0.0° | 0.1° |
C14 | N02 | C01 | N03 | 179.7° | 179.7° |
C14 | N02 | N03 | C04 | 0.1° | 0.6° |
C14 | N02 | C01 | H1 | 179.7° | 90.0° |
C14 | N02 | C01 | H2 | 60.3° | 150.1° |
C14 | N02 | C01 | H3 | 59.7° | 30.0° |
C12 | C05 | N06 | C04 | 180.0° | 180.0° |
C12 | C05 | N06 | C07 | 169.1° | 180.0° |
C12 | C05 | C04 | N03 | 0.5° | 0.3° |
C12 | C05 | C04 | H4 | 179.5° | 180.0° |
C12 | C05 | N06 | H14 | 48.0° | 0.0° |
C01 | N02 | N03 | C04 | 179.8° | 179.7° |
N02 | C01 | H1 | H2 | 120.0° | 120.0° |
N02 | C01 | H1 | H3 | 120.0° | 120.0° |
N02 | C01 | H2 | H3 | 120.0° | 120.0° |
N02 | N03 | C04 | C05 | 0.4° | 0.6° |
N03 | N02 | C01 | H1 | 0.0° | 89.8° |
N03 | N02 | C01 | H2 | 120.0° | 30.2° |
N03 | N02 | C01 | H3 | 120.0° | 150.3° |
N02 | N03 | C04 | H4 | 179.6° | 179.7° |
C05 | N06 | C07 | H14 | 121.2° | 180.0° |
C05 | N06 | C07 | C08 | 139.4° | 157.8° |
N06 | C05 | C04 | N03 | 179.5° | 179.7° |
C05 | N06 | C07 | C11 | 105.4° | 86.4° |
N06 | C05 | C04 | H4 | 0.5° | 0.0° |
C05 | N06 | C07 | H5 | 19.5° | 35.6° |
C04 | C05 | N06 | C07 | 10.8° | 0.0° |
C05 | C04 | N03 | H4 | 180.0° | 179.7° |
C04 | C05 | N06 | H14 | 132.0° | 180.0° |
N06 | C07 | C08 | C11 | 116.6° | 119.0° |
N06 | C07 | C08 | H5 | 120.1° | 122.2° |
N06 | C07 | C08 | C09 | 151.7° | 97.0° |
N06 | C07 | C11 | H5 | 123.1° | 122.1° |
N06 | C07 | C11 | N10 | 142.2° | 120.2° |
N06 | C07 | C08 | H6 | 89.7° | 144.6° |
N06 | C07 | C08 | H7 | 33.0° | 21.4° |
N06 | C07 | C11 | H10 | 22.9° | 0.9° |
N06 | C07 | C11 | H11 | 98.4° | 120.4° |
C07 | C08 | C09 | H6 | 118.7° | 118.4° |
C07 | C08 | C09 | H7 | 118.7° | 118.3° |
C08 | C07 | C11 | H5 | 121.2° | 118.9° |
C07 | C08 | C09 | N10 | 29.5° | 37.4° |
C08 | C07 | C11 | N10 | 26.5° | 1.2° |
C07 | C08 | H6 | H7 | 123.8° | 123.2° |
C07 | C08 | C09 | H8 | 90.1° | 155.8° |
C07 | C08 | C09 | H9 | 149.0° | 81.0° |
C08 | C07 | C11 | H10 | 92.8° | 118.1° |
C08 | C07 | C11 | H11 | 145.8° | 120.6° |
C08 | C07 | N06 | H14 | 18.2° | 22.2° |
C09 | C08 | C07 | C11 | 35.1° | 22.0° |
C08 | C09 | N10 | H8 | 119.6° | 118.4° |
C08 | C09 | N10 | H9 | 119.6° | 118.4° |
C08 | C09 | N10 | C11 | 14.8° | 39.2° |
C09 | C08 | C07 | H5 | 88.2° | 140.9° |
C09 | C08 | H6 | H7 | 123.8° | 123.2° |
C08 | C09 | H8 | H9 | 121.3° | 123.1° |
C08 | C09 | N10 | H15 | 134.6° | 81.3° |
C07 | C11 | N10 | C09 | 7.7° | 25.3° |
C07 | C11 | N10 | H10 | 119.4° | 119.3° |
C07 | C11 | N10 | H11 | 119.4° | 119.4° |
C11 | C07 | C08 | H6 | 153.8° | 96.4° |
C11 | C07 | C08 | H7 | 83.6° | 140.3° |
C07 | C11 | H10 | H11 | 122.0° | 121.2° |
C11 | C07 | N06 | H14 | 133.4° | 93.5° |
C07 | C11 | N10 | H15 | 112.1° | 95.2° |
C09 | N10 | C11 | H15 | 119.8° | 120.5° |
N10 | C09 | C08 | H6 | 148.2° | 81.0° |
N10 | C09 | C08 | H7 | 89.2° | 155.7° |
N10 | C09 | H8 | H9 | 121.3° | 123.1° |
C09 | N10 | C11 | H10 | 111.7° | 94.0° |
C09 | N10 | C11 | H11 | 127.1° | 144.7° |
N10 | C11 | C07 | H5 | 94.7° | 117.7° |
C11 | N10 | C09 | H8 | 104.8° | 157.6° |
C11 | N10 | C09 | H9 | 134.3° | 79.2° |
N10 | C11 | H10 | H11 | 121.9° | 121.2° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H5 | C07 | C08 | H6 | 30.5° | 22.4° |
H5 | C07 | C08 | H7 | 153.1° | 100.8° |
H5 | C07 | C11 | H10 | 146.0° | 123.0° |
H5 | C07 | C11 | H11 | 24.7° | 1.7° |
H5 | C07 | N06 | H14 | 101.7° | 144.4° |
H6 | C08 | C09 | H8 | 28.6° | 37.4° |
H6 | C08 | C09 | H9 | 92.3° | 160.6° |
H7 | C08 | C09 | H8 | 151.2° | 85.8° |
H7 | C08 | C09 | H9 | 30.3° | 37.3° |
H8 | C09 | N10 | H15 | 15.0° | 37.1° |
H9 | C09 | N10 | H15 | 105.9° | 160.2° |
H10 | C11 | N10 | H15 | 128.6° | 145.5° |
H11 | C11 | N10 | H15 | 7.3° | 24.1° |