Y33
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O31 | C31 | doub | 1.22Å | 1.26Å | |
C31 | O32 | sing | 1.35Å | 1.24Å | |
C31 | C3 | sing | 1.41Å | 1.46Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C7 | C6 | sing | 1.51Å | 1.51Å | |
N4 | C3 | sing | 1.41Å | 1.27Å | |
N4 | C5 | sing | 1.47Å | 1.46Å | |
C3 | C2 | doub | 1.35Å | 1.50Å | |
C26 | C5 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | C1 | sing | 1.54Å | 1.53Å | |
C6 | C61 | sing | 1.53Å | 1.52Å | |
C62 | C61 | sing | 1.53Å | 1.53Å | |
C61 | O62 | sing | 1.43Å | 1.43Å | |
C2 | C1 | sing | 1.51Å | 1.53Å | |
C2 | S21 | sing | 1.76Å | 1.77Å | |
N3A | C2A | sing | 1.48Å | 1.47Å | |
N3A | C5A | sing | 1.47Å | 1.48Å | |
O6A | C6A | doub | 1.21Å | 1.23Å | |
C2A | C1A | sing | 1.55Å | 1.52Å | |
S21 | C1A | sing | 1.81Å | 1.76Å | |
C6A | C5A | sing | 1.51Å | 1.50Å | |
C6A | N7A | sing | 1.35Å | 1.34Å | |
C5A | C4A | sing | 1.54Å | 1.53Å | |
C1A | C4A | sing | 1.55Å | 1.51Å | |
C8A | N7A | sing | 1.47Å | 1.45Å | |
N7A | C9A | sing | 1.46Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
N4 | H5 | sing | 0.97Å | 1.00Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C61 | H12 | sing | 1.09Å | 1.10Å | |
C62 | H13 | sing | 1.09Å | 1.10Å | |
C62 | H14 | sing | 1.09Å | 1.10Å | |
C62 | H15 | sing | 1.09Å | 1.10Å | |
O32 | H16 | sing | 0.97Å | 0.95Å | |
O62 | H17 | sing | 0.97Å | 0.95Å | |
C1A | H18 | sing | 1.09Å | 1.10Å | |
C2A | H19 | sing | 1.09Å | 1.10Å | |
C2A | H20 | sing | 1.09Å | 1.10Å | |
C4A | H21 | sing | 1.09Å | 1.10Å | |
C4A | H22 | sing | 1.09Å | 1.10Å | |
C5A | H23 | sing | 1.09Å | 1.10Å | |
C8A | H24 | sing | 1.09Å | 1.10Å | |
C8A | H25 | sing | 1.09Å | 1.10Å | |
C8A | H26 | sing | 1.09Å | 1.10Å | |
C9A | H27 | sing | 1.09Å | 1.10Å | |
C9A | H28 | sing | 1.09Å | 1.10Å | |
C9A | H29 | sing | 1.09Å | 1.10Å | |
N3A | H30 | sing | 1.01Å | 1.00Å | |
C7 | O7A | sing | 1.34Å | 1.42Å | |
O7A | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O31 | C31 | O32 | 123.3° | 120.0° |
O31 | C31 | C3 | 117.0° | 120.0° |
O32 | C31 | C3 | 119.6° | 120.0° |
C31 | O32 | H16 | 109.5° | 114.0° |
C31 | C3 | N4 | 119.8° | 123.6° |
C31 | C3 | C2 | 129.0° | 123.7° |
O7 | C7 | C6 | 120.1° | 120.0° |
O7 | C7 | O7A | 121.4° | 120.0° |
C7 | C6 | C5 | 108.9° | 109.5° |
C7 | C6 | C61 | 110.2° | 109.5° |
C7 | C6 | H7 | 108.3° | 109.5° |
C6 | C7 | O7A | 117.9° | 120.0° |
C3 | N4 | C5 | 112.1° | 109.2° |
N4 | C3 | C2 | 110.7° | 112.7° |
C3 | N4 | H5 | 108.8° | 125.4° |
N4 | C5 | C26 | 110.9° | 110.4° |
N4 | C5 | C6 | 107.7° | 110.4° |
N4 | C5 | C1 | 104.8° | 104.6° |
C5 | N4 | H5 | 108.8° | 125.4° |
C3 | C2 | C1 | 103.4° | 108.9° |
C3 | C2 | S21 | 117.1° | 125.6° |
C26 | C5 | C6 | 112.3° | 110.3° |
C26 | C5 | C1 | 108.7° | 110.6° |
C5 | C26 | H9 | 109.5° | 109.4° |
C5 | C26 | H10 | 109.4° | 109.5° |
C5 | C26 | H11 | 109.5° | 109.5° |
C6 | C5 | C1 | 112.3° | 110.4° |
C5 | C6 | C61 | 113.1° | 109.4° |
C5 | C6 | H7 | 108.2° | 109.5° |
C5 | C1 | C2 | 100.0° | 104.6° |
C5 | C1 | H1 | 111.8° | 110.4° |
C5 | C1 | H2 | 111.8° | 110.5° |
C6 | C61 | C62 | 109.1° | 109.5° |
C6 | C61 | O62 | 107.8° | 109.4° |
C61 | C6 | H7 | 108.2° | 109.4° |
C6 | C61 | H12 | 109.0° | 109.4° |
C62 | C61 | O62 | 111.5° | 109.5° |
C62 | C61 | H12 | 109.0° | 109.5° |
C61 | C62 | H13 | 109.5° | 109.4° |
C61 | C62 | H14 | 109.5° | 109.5° |
C61 | C62 | H15 | 109.4° | 109.4° |
O62 | C61 | H12 | 110.3° | 109.5° |
C61 | O62 | H17 | 109.5° | 114.0° |
C1 | C2 | S21 | 116.1° | 125.5° |
C2 | C1 | H1 | 111.8° | 110.4° |
C2 | C1 | H2 | 111.8° | 110.4° |
C2 | S21 | C1A | 98.6° | 100.0° |
C2A | N3A | C5A | 104.5° | 108.6° |
N3A | C2A | C1A | 103.9° | 104.8° |
N3A | C2A | H19 | 110.9° | 110.4° |
N3A | C2A | H20 | 110.9° | 110.5° |
C2A | N3A | H30 | 110.7° | 111.0° |
N3A | C5A | C6A | 108.4° | 110.0° |
N3A | C5A | C4A | 106.4° | 107.2° |
N3A | C5A | H23 | 109.9° | 109.9° |
C5A | N3A | H30 | 110.7° | 111.0° |
O6A | C6A | C5A | 119.6° | 120.0° |
O6A | C6A | N7A | 120.5° | 120.0° |
C2A | C1A | S21 | 106.2° | 111.0° |
C2A | C1A | C4A | 103.5° | 101.6° |
C2A | C1A | H18 | 113.1° | 111.0° |
C1A | C2A | H19 | 110.9° | 110.3° |
C1A | C2A | H20 | 110.9° | 110.4° |
S21 | C1A | C4A | 110.9° | 111.0° |
S21 | C1A | H18 | 109.8° | 110.9° |
C5A | C6A | N7A | 119.9° | 120.0° |
C6A | C5A | C4A | 113.0° | 109.9° |
C6A | C5A | H23 | 109.7° | 109.9° |
C6A | N7A | C8A | 120.2° | 120.0° |
C6A | N7A | C9A | 126.2° | 120.0° |
C5A | C4A | C1A | 105.5° | 103.0° |
C5A | C4A | H21 | 110.5° | 110.7° |
C5A | C4A | H22 | 110.5° | 110.9° |
C4A | C5A | H23 | 109.3° | 109.9° |
C4A | C1A | H18 | 113.1° | 111.0° |
C1A | C4A | H21 | 110.5° | 110.7° |
C1A | C4A | H22 | 110.4° | 110.8° |
C8A | N7A | C9A | 113.6° | 120.0° |
N7A | C8A | H24 | 109.5° | 109.5° |
N7A | C8A | H25 | 109.5° | 109.4° |
N7A | C8A | H26 | 109.5° | 109.4° |
N7A | C9A | H27 | 109.5° | 109.5° |
N7A | C9A | H28 | 109.5° | 109.5° |
N7A | C9A | H29 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.4° | 110.4° |
H9 | C26 | H10 | 109.5° | 109.5° |
H9 | C26 | H11 | 109.5° | 109.5° |
H10 | C26 | H11 | 109.5° | 109.5° |
H13 | C62 | H14 | 109.5° | 109.5° |
H13 | C62 | H15 | 109.5° | 109.5° |
H14 | C62 | H15 | 109.5° | 109.5° |
H19 | C2A | H20 | 109.4° | 110.3° |
H21 | C4A | H22 | 109.5° | 110.6° |
H24 | C8A | H25 | 109.4° | 109.5° |
H24 | C8A | H26 | 109.4° | 109.5° |
H25 | C8A | H26 | 109.5° | 109.5° |
H27 | C9A | H28 | 109.5° | 109.5° |
H27 | C9A | H29 | 109.4° | 109.5° |
H28 | C9A | H29 | 109.5° | 109.4° |
C7 | O7A | H8 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O31 | C31 | O32 | C3 | 178.4° | 179.9° |
O31 | C31 | C3 | N4 | 31.0° | 174.6° |
O31 | C31 | C3 | C2 | 139.5° | 5.4° |
O31 | C31 | O32 | H16 | 0.0° | 0.1° |
O32 | C31 | C3 | N4 | 150.5° | 5.5° |
O32 | C31 | C3 | C2 | 39.0° | 174.5° |
C31 | C3 | N4 | C2 | 172.1° | 180.0° |
C31 | C3 | N4 | C5 | 174.1° | 179.9° |
C31 | C3 | C2 | C1 | 168.4° | 180.0° |
C31 | C3 | C2 | S21 | 39.4° | 0.0° |
C31 | C3 | N4 | H5 | 53.7° | 0.1° |
C3 | C31 | O32 | H16 | 178.4° | 180.0° |
O7 | C7 | C6 | O7A | 171.6° | 180.0° |
O7 | C7 | C6 | C5 | 106.1° | 34.2° |
O7 | C7 | C6 | C61 | 129.3° | 85.8° |
O7 | C7 | C6 | H7 | 11.2° | 154.2° |
O7 | C7 | O7A | H8 | 0.0° | 0.1° |
C7 | C6 | C5 | N4 | 26.8° | 174.3° |
C7 | C6 | C5 | C26 | 95.6° | 52.0° |
C7 | C6 | C5 | C61 | 122.8° | 120.0° |
C7 | C6 | C5 | H7 | 117.4° | 120.1° |
C7 | C6 | C5 | C1 | 141.6° | 70.5° |
C7 | C6 | C61 | H7 | 118.2° | 120.0° |
C7 | C6 | C61 | C62 | 49.1° | 53.2° |
C7 | C6 | C61 | O62 | 170.4° | 173.1° |
C7 | C6 | C61 | H12 | 69.9° | 66.9° |
C6 | C7 | O7A | H8 | 171.5° | 179.9° |
C3 | N4 | C5 | H5 | 120.4° | 179.9° |
C3 | N4 | C5 | C26 | 99.8° | 118.9° |
C3 | N4 | C5 | C6 | 137.0° | 118.9° |
C3 | N4 | C5 | C1 | 17.3° | 0.1° |
N4 | C3 | C2 | C1 | 20.3° | 0.1° |
N4 | C3 | C2 | S21 | 149.4° | 180.0° |
C5 | N4 | C3 | C2 | 2.0° | 0.1° |
N4 | C5 | C26 | C6 | 120.5° | 122.3° |
N4 | C5 | C26 | C1 | 114.7° | 115.3° |
N4 | C5 | C6 | C1 | 114.8° | 115.1° |
N4 | C5 | C6 | C61 | 149.6° | 65.7° |
N4 | C5 | C1 | C2 | 27.6° | 0.1° |
N4 | C5 | C1 | H1 | 146.0° | 118.7° |
N4 | C5 | C1 | H2 | 90.9° | 118.9° |
N4 | C5 | C6 | H7 | 90.7° | 54.3° |
N4 | C5 | C26 | H9 | 180.0° | 60.0° |
N4 | C5 | C26 | H10 | 60.0° | 179.9° |
N4 | C5 | C26 | H11 | 60.0° | 60.0° |
C3 | C2 | C1 | C5 | 28.2° | 0.0° |
C3 | C2 | C1 | S21 | 129.7° | 179.9° |
C3 | C2 | S21 | C1A | 149.2° | 116.3° |
C3 | C2 | C1 | H1 | 146.6° | 118.8° |
C3 | C2 | C1 | H2 | 90.3° | 118.9° |
C2 | C3 | N4 | H5 | 118.4° | 180.0° |
C26 | C5 | C6 | C1 | 122.8° | 122.6° |
C26 | C5 | C6 | C61 | 27.2° | 172.0° |
C26 | C5 | C1 | C2 | 91.0° | 118.8° |
C26 | C5 | C1 | H1 | 27.4° | 122.5° |
C26 | C5 | C1 | H2 | 150.5° | 0.0° |
C26 | C5 | N4 | H5 | 20.6° | 61.0° |
C26 | C5 | C6 | H7 | 146.9° | 68.1° |
C5 | C26 | H9 | H10 | 120.0° | 120.0° |
C5 | C26 | H9 | H11 | 120.0° | 120.0° |
C5 | C26 | H10 | H11 | 120.0° | 120.0° |
C5 | C6 | C61 | H7 | 119.7° | 120.0° |
C5 | C6 | C61 | C62 | 171.2° | 173.2° |
C5 | C6 | C61 | O62 | 67.5° | 66.8° |
C6 | C5 | C1 | C2 | 144.2° | 118.8° |
C6 | C5 | C1 | H1 | 97.4° | 0.1° |
C6 | C5 | C1 | H2 | 25.7° | 122.3° |
C6 | C5 | N4 | H5 | 102.6° | 61.3° |
C6 | C5 | C26 | H9 | 59.5° | 62.4° |
C6 | C5 | C26 | H10 | 179.5° | 57.6° |
C6 | C5 | C26 | H11 | 60.5° | 177.7° |
C5 | C6 | C61 | H12 | 52.2° | 53.2° |
C5 | C6 | C7 | O7A | 65.5° | 145.9° |
C1 | C5 | C6 | C61 | 95.6° | 49.5° |
C5 | C1 | C2 | H1 | 118.5° | 118.8° |
C5 | C1 | C2 | H2 | 118.5° | 118.8° |
C5 | C1 | C2 | S21 | 157.8° | 179.9° |
C5 | C1 | H1 | H2 | 124.4° | 122.4° |
C1 | C5 | N4 | H5 | 137.7° | 180.0° |
C1 | C5 | C6 | H7 | 24.2° | 169.4° |
C1 | C5 | C26 | H9 | 65.3° | 175.2° |
C1 | C5 | C26 | H10 | 54.7° | 64.8° |
C1 | C5 | C26 | H11 | 174.7° | 55.2° |
C6 | C61 | C62 | O62 | 119.0° | 120.0° |
C6 | C61 | C62 | H12 | 119.0° | 120.0° |
C6 | C61 | O62 | H12 | 119.0° | 120.0° |
C6 | C61 | C62 | H13 | 180.0° | 60.0° |
C6 | C61 | C62 | H14 | 60.0° | 180.0° |
C6 | C61 | C62 | H15 | 60.0° | 60.0° |
C6 | C61 | O62 | H17 | 180.0° | 69.2° |
C61 | C6 | C7 | O7A | 59.0° | 94.2° |
C62 | C61 | O62 | H12 | 121.3° | 120.0° |
C62 | C61 | C6 | H7 | 69.0° | 66.9° |
C61 | C62 | H13 | H14 | 120.0° | 120.0° |
C61 | C62 | H13 | H15 | 120.0° | 120.0° |
C61 | C62 | H14 | H15 | 120.0° | 120.0° |
C62 | C61 | O62 | H17 | 60.3° | 170.8° |
O62 | C61 | C6 | H7 | 52.2° | 53.1° |
O62 | C61 | C62 | H13 | 61.0° | 60.0° |
O62 | C61 | C62 | H14 | 178.9° | 60.0° |
O62 | C61 | C62 | H15 | 59.0° | 180.0° |
C1 | C2 | S21 | C1A | 88.1° | 63.7° |
C2 | C1 | H1 | H2 | 124.4° | 122.4° |
C2 | S21 | C1A | C2A | 54.3° | 75.3° |
C2 | S21 | C1A | C4A | 166.0° | 172.4° |
S21 | C2 | C1 | H1 | 83.7° | 61.3° |
S21 | C2 | C1 | H2 | 39.4° | 61.1° |
C2 | S21 | C1A | H18 | 68.3° | 48.6° |
C2A | N3A | C5A | H30 | 119.2° | 122.3° |
N3A | C2A | C1A | H19 | 119.1° | 118.8° |
N3A | C2A | C1A | H20 | 119.1° | 119.0° |
N3A | C2A | C1A | S21 | 78.8° | 155.2° |
C2A | N3A | C5A | C6A | 148.0° | 118.5° |
C2A | N3A | C5A | C4A | 26.2° | 0.9° |
N3A | C2A | C1A | C4A | 38.0° | 37.0° |
N3A | C2A | C1A | H18 | 160.7° | 81.0° |
N3A | C2A | H19 | H20 | 122.6° | 122.4° |
C2A | N3A | C5A | H23 | 92.1° | 120.4° |
N3A | C5A | C6A | O6A | 6.9° | 17.9° |
C5A | N3A | C2A | C1A | 39.9° | 24.0° |
N3A | C5A | C6A | C4A | 117.7° | 117.8° |
N3A | C5A | C6A | H23 | 120.0° | 121.1° |
N3A | C5A | C6A | N7A | 172.6° | 162.2° |
N3A | C5A | C4A | H23 | 118.7° | 119.5° |
N3A | C5A | C4A | C1A | 2.4° | 22.3° |
C5A | N3A | C2A | H19 | 79.2° | 94.8° |
C5A | N3A | C2A | H20 | 159.0° | 143.0° |
N3A | C5A | C4A | H21 | 117.0° | 140.7° |
N3A | C5A | C4A | H22 | 121.7° | 96.2° |
O6A | C6A | C5A | N7A | 179.4° | 179.9° |
O6A | C6A | C5A | C4A | 110.8° | 99.9° |
O6A | C6A | N7A | C8A | 7.2° | 0.1° |
O6A | C6A | N7A | C9A | 172.2° | 180.0° |
O6A | C6A | C5A | H23 | 126.9° | 139.0° |
C2A | C1A | S21 | C4A | 111.7° | 112.3° |
C2A | C1A | S21 | H18 | 122.6° | 123.9° |
C2A | C1A | C4A | C5A | 21.4° | 35.7° |
C2A | C1A | C4A | H18 | 122.7° | 118.1° |
C1A | C2A | H19 | H20 | 122.6° | 122.2° |
C2A | C1A | C4A | H21 | 140.8° | 154.0° |
C2A | C1A | C4A | H22 | 97.9° | 82.9° |
C1A | C2A | N3A | H30 | 79.3° | 146.4° |
S21 | C1A | C4A | C5A | 92.0° | 153.8° |
S21 | C1A | C4A | H18 | 123.9° | 123.8° |
S21 | C1A | C2A | H19 | 162.1° | 36.4° |
S21 | C1A | C2A | H20 | 40.3° | 85.9° |
S21 | C1A | C4A | H21 | 27.4° | 87.9° |
S21 | C1A | C4A | H22 | 148.7° | 35.2° |
C6A | C5A | C4A | H23 | 122.5° | 121.0° |
C6A | C5A | C4A | C1A | 121.2° | 141.8° |
C5A | C6A | N7A | C8A | 173.4° | 180.0° |
C5A | C6A | N7A | C9A | 7.2° | 0.1° |
C6A | C5A | C4A | H21 | 1.8° | 99.8° |
C6A | C5A | C4A | H22 | 119.4° | 23.3° |
C6A | C5A | N3A | H30 | 28.8° | 3.8° |
N7A | C6A | C5A | C4A | 69.7° | 80.0° |
C6A | N7A | C8A | C9A | 179.5° | 179.9° |
N7A | C6A | C5A | H23 | 52.5° | 41.1° |
C6A | N7A | C8A | H24 | 180.0° | 90.0° |
C6A | N7A | C8A | H25 | 60.0° | 150.0° |
C6A | N7A | C8A | H26 | 60.0° | 30.0° |
C6A | N7A | C9A | H27 | 180.0° | 60.0° |
C6A | N7A | C9A | H28 | 60.0° | 179.9° |
C6A | N7A | C9A | H29 | 60.0° | 60.0° |
C5A | C4A | C1A | H21 | 119.4° | 118.3° |
C5A | C4A | C1A | H22 | 119.4° | 118.6° |
C5A | C4A | C1A | H18 | 144.2° | 82.4° |
C5A | C4A | H21 | H22 | 121.9° | 123.2° |
C4A | C5A | N3A | H30 | 93.0° | 123.3° |
C4A | C1A | C2A | H19 | 81.1° | 81.8° |
C4A | C1A | C2A | H20 | 157.1° | 156.0° |
C1A | C4A | H21 | H22 | 121.8° | 123.2° |
C1A | C4A | C5A | H23 | 116.3° | 97.1° |
N7A | C8A | H24 | H25 | 120.0° | 120.0° |
N7A | C8A | H24 | H26 | 120.0° | 120.0° |
N7A | C8A | H25 | H26 | 120.0° | 120.0° |
C8A | N7A | C9A | H27 | 0.5° | 120.0° |
C8A | N7A | C9A | H28 | 119.5° | 0.0° |
C8A | N7A | C9A | H29 | 120.5° | 120.0° |
C9A | N7A | C8A | H24 | 0.5° | 89.9° |
C9A | N7A | C8A | H25 | 120.5° | 30.0° |
C9A | N7A | C8A | H26 | 119.5° | 150.0° |
N7A | C9A | H27 | H28 | 120.0° | 120.0° |
N7A | C9A | H27 | H29 | 120.0° | 120.0° |
N7A | C9A | H28 | H29 | 120.0° | 120.0° |
H7 | C6 | C61 | H12 | 172.0° | 173.1° |
H7 | C6 | C7 | O7A | 177.2° | 25.8° |
H9 | C26 | H10 | H11 | 120.0° | 120.0° |
H12 | C61 | C62 | H13 | 61.0° | 180.0° |
H12 | C61 | C62 | H14 | 59.0° | 60.0° |
H12 | C61 | C62 | H15 | 179.0° | 60.0° |
H12 | C61 | O62 | H17 | 61.0° | 50.8° |
H13 | C62 | H14 | H15 | 120.0° | 120.1° |
H18 | C1A | C2A | H19 | 41.6° | 160.2° |
H18 | C1A | C2A | H20 | 80.1° | 38.0° |
H18 | C1A | C4A | H21 | 96.5° | 35.9° |
H18 | C1A | C4A | H22 | 24.8° | 159.0° |
H19 | C2A | N3A | H30 | 161.6° | 27.6° |
H20 | C2A | N3A | H30 | 39.8° | 94.7° |
H21 | C4A | C5A | H23 | 124.3° | 21.3° |
H22 | C4A | C5A | H23 | 3.1° | 144.3° |
H23 | C5A | N3A | H30 | 148.7° | 117.3° |
H24 | C8A | H25 | H26 | 119.9° | 120.1° |
H27 | C9A | H28 | H29 | 120.0° | 119.9° |