KE1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | C31 | doub | 1.22Å | 1.25Å | |
O7 | C7 | doub | 1.21Å | 1.42Å | |
C4A | C1A | sing | 1.55Å | 1.53Å | |
C4A | C5A | sing | 1.55Å | 1.53Å | |
O31 | C31 | sing | 1.35Å | 1.25Å | |
C1A | S21 | sing | 1.81Å | 1.77Å | |
C1A | C2A | sing | 1.54Å | 1.52Å | |
C31 | C3 | sing | 1.41Å | 1.46Å | |
S21 | C2 | sing | 1.76Å | 1.77Å | |
C7 | C6 | sing | 1.51Å | 1.53Å | |
C5A | N3A | sing | 1.49Å | 1.48Å | |
C5A | C6A | sing | 1.51Å | 1.52Å | |
C2A | N3A | sing | 1.48Å | 1.47Å | |
C3 | N4 | sing | 1.40Å | 1.27Å | |
C3 | C2 | doub | 1.35Å | 1.48Å | |
N4 | C5 | sing | 1.47Å | 1.47Å | |
C6 | C5 | sing | 1.53Å | 1.54Å | |
C6 | C61 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
O62 | C61 | sing | 1.43Å | 1.43Å | |
O6A | C6A | doub | 1.21Å | 1.22Å | |
C6A | N7A | sing | 1.35Å | 1.35Å | |
C5 | C1 | sing | 1.54Å | 1.55Å | |
C61 | C62 | sing | 1.53Å | 1.53Å | |
C1 | C11 | sing | 1.53Å | 1.53Å | |
N7A | C8A | sing | 1.46Å | 1.46Å | |
N7A | C9A | sing | 1.47Å | 1.46Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C1A | H10 | sing | 1.09Å | 1.10Å | |
C2A | H11 | sing | 1.09Å | 1.10Å | |
C2A | H12 | sing | 1.09Å | 1.10Å | |
C4A | H13 | sing | 1.09Å | 1.10Å | |
C4A | H14 | sing | 1.09Å | 1.10Å | |
C5A | H15 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å | |
C61 | H17 | sing | 1.09Å | 1.10Å | |
C62 | H18 | sing | 1.09Å | 1.10Å | |
C62 | H19 | sing | 1.09Å | 1.10Å | |
C62 | H20 | sing | 1.09Å | 1.10Å | |
C8A | H21 | sing | 1.09Å | 1.10Å | |
C8A | H22 | sing | 1.09Å | 1.10Å | |
C8A | H23 | sing | 1.09Å | 1.10Å | |
C9A | H24 | sing | 1.09Å | 1.10Å | |
C9A | H25 | sing | 1.09Å | 1.10Å | |
C9A | H26 | sing | 1.09Å | 1.10Å | |
N3A | H27 | sing | 1.01Å | 1.00Å | |
N4 | H29 | sing | 0.97Å | 1.00Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
O62 | H32 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | C31 | O31 | 121.6° | 120.0° |
O32 | C31 | C3 | 119.5° | 120.0° |
O7 | C7 | C6 | 115.5° | 120.0° |
O7 | C7 | H5 | 122.3° | 120.0° |
C1A | C4A | C5A | 107.1° | 102.9° |
C4A | C1A | S21 | 111.2° | 110.3° |
C4A | C1A | C2A | 105.9° | 105.1° |
C4A | C1A | H10 | 110.7° | 110.4° |
C1A | C4A | H13 | 110.0° | 110.7° |
C1A | C4A | H14 | 110.0° | 110.7° |
C4A | C5A | N3A | 105.8° | 103.2° |
C4A | C5A | C6A | 109.1° | 110.7° |
C5A | C4A | H13 | 110.1° | 110.8° |
C5A | C4A | H14 | 110.1° | 110.7° |
C4A | C5A | H15 | 108.0° | 110.7° |
O31 | C31 | C3 | 118.8° | 120.0° |
C31 | O31 | H31 | 109.5° | 114.0° |
S21 | C1A | C2A | 110.6° | 110.3° |
C1A | S21 | C2 | 111.3° | 100.0° |
S21 | C1A | H10 | 107.7° | 110.3° |
C1A | C2A | N3A | 106.6° | 107.1° |
C2A | C1A | H10 | 110.8° | 110.3° |
C1A | C2A | H11 | 110.2° | 109.9° |
C1A | C2A | H12 | 110.2° | 109.9° |
C31 | C3 | N4 | 124.0° | 123.7° |
C31 | C3 | C2 | 123.0° | 123.6° |
S21 | C2 | C3 | 108.8° | 125.6° |
S21 | C2 | C1 | 110.8° | 125.6° |
C7 | C6 | C5 | 108.3° | 109.5° |
C7 | C6 | C61 | 108.1° | 109.5° |
C6 | C7 | H5 | 122.3° | 120.0° |
C7 | C6 | H16 | 108.5° | 109.5° |
N3A | C5A | C6A | 116.8° | 110.7° |
C5A | N3A | C2A | 108.2° | 105.8° |
N3A | C5A | H15 | 108.6° | 110.7° |
C5A | N3A | H27 | 109.8° | 111.0° |
C5A | C6A | O6A | 116.5° | 120.0° |
C5A | C6A | N7A | 124.7° | 120.0° |
C6A | C5A | H15 | 108.2° | 110.8° |
N3A | C2A | H11 | 110.2° | 110.0° |
N3A | C2A | H12 | 110.2° | 109.9° |
C2A | N3A | H27 | 109.8° | 111.0° |
N4 | C3 | C2 | 113.0° | 112.7° |
C3 | N4 | C5 | 114.9° | 109.3° |
C3 | N4 | H29 | 108.1° | 125.3° |
C3 | C2 | C1 | 100.1° | 108.8° |
N4 | C5 | C6 | 105.0° | 110.5° |
N4 | C5 | C1 | 98.8° | 104.5° |
N4 | C5 | H4 | 112.3° | 110.6° |
C5 | N4 | H29 | 108.1° | 125.4° |
C5 | C6 | C61 | 115.0° | 109.5° |
C6 | C5 | C1 | 117.5° | 110.4° |
C6 | C5 | H4 | 111.3° | 110.3° |
C5 | C6 | H16 | 108.4° | 109.5° |
C6 | C61 | O62 | 110.2° | 109.5° |
C6 | C61 | C62 | 113.7° | 109.5° |
C61 | C6 | H16 | 108.3° | 109.5° |
C6 | C61 | H17 | 107.4° | 109.5° |
C2 | C1 | C5 | 107.2° | 104.7° |
C2 | C1 | C11 | 111.2° | 110.4° |
C2 | C1 | H1 | 106.9° | 110.4° |
O62 | C61 | C62 | 108.9° | 109.5° |
O62 | C61 | H17 | 108.8° | 109.5° |
C61 | O62 | H32 | 109.5° | 114.0° |
O6A | C6A | N7A | 118.7° | 120.0° |
C6A | N7A | C8A | 127.3° | 120.0° |
C6A | N7A | C9A | 119.9° | 120.0° |
C5 | C1 | C11 | 117.6° | 110.4° |
C5 | C1 | H1 | 106.6° | 110.4° |
C1 | C5 | H4 | 111.2° | 110.4° |
C62 | C61 | H17 | 107.6° | 109.4° |
C61 | C62 | H18 | 109.5° | 109.5° |
C61 | C62 | H19 | 109.5° | 109.5° |
C61 | C62 | H20 | 109.4° | 109.5° |
C11 | C1 | H1 | 106.8° | 110.4° |
C1 | C11 | H7 | 109.5° | 109.5° |
C1 | C11 | H8 | 109.5° | 109.5° |
C1 | C11 | H9 | 109.5° | 109.5° |
C8A | N7A | C9A | 112.7° | 120.0° |
N7A | C8A | H21 | 109.5° | 109.5° |
N7A | C8A | H22 | 109.4° | 109.5° |
N7A | C8A | H23 | 109.4° | 109.5° |
N7A | C9A | H24 | 109.5° | 109.4° |
N7A | C9A | H25 | 109.4° | 109.5° |
N7A | C9A | H26 | 109.5° | 109.5° |
H7 | C11 | H8 | 109.4° | 109.4° |
H7 | C11 | H9 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.5° | 109.5° |
H11 | C2A | H12 | 109.5° | 110.1° |
H13 | C4A | H14 | 109.5° | 110.8° |
H18 | C62 | H19 | 109.5° | 109.4° |
H18 | C62 | H20 | 109.5° | 109.4° |
H19 | C62 | H20 | 109.5° | 109.5° |
H21 | C8A | H22 | 109.5° | 109.5° |
H21 | C8A | H23 | 109.5° | 109.4° |
H22 | C8A | H23 | 109.5° | 109.4° |
H24 | C9A | H25 | 109.5° | 109.4° |
H24 | C9A | H26 | 109.5° | 109.5° |
H25 | C9A | H26 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | C31 | O31 | C3 | 179.6° | 180.0° |
O32 | C31 | C3 | N4 | 21.5° | 174.6° |
O32 | C31 | C3 | C2 | 156.9° | 5.3° |
O32 | C31 | O31 | H31 | 0.0° | 0.0° |
O7 | C7 | C6 | H5 | 180.0° | 179.9° |
O7 | C7 | C6 | C5 | 112.4° | 127.5° |
O7 | C7 | C6 | C61 | 122.4° | 112.5° |
O7 | C7 | C6 | H16 | 5.1° | 7.5° |
C1A | C4A | C5A | H13 | 119.6° | 118.4° |
C1A | C4A | C5A | H14 | 119.6° | 118.3° |
C4A | C1A | S21 | C2A | 117.3° | 115.7° |
C4A | C1A | S21 | H10 | 121.5° | 122.2° |
C4A | C1A | C2A | H10 | 120.1° | 119.0° |
C4A | C1A | S21 | C2 | 136.8° | 173.5° |
C1A | C4A | C5A | N3A | 12.6° | 37.4° |
C1A | C4A | C5A | C6A | 113.8° | 155.8° |
C4A | C1A | C2A | N3A | 17.2° | 1.2° |
C4A | C1A | C2A | H11 | 136.7° | 118.2° |
C4A | C1A | C2A | H12 | 102.4° | 120.6° |
C1A | C4A | H13 | H14 | 121.0° | 123.2° |
C1A | C4A | C5A | H15 | 128.8° | 81.0° |
C5A | C4A | C1A | S21 | 122.8° | 140.9° |
C5A | C4A | C1A | C2A | 2.7° | 22.0° |
C4A | C5A | N3A | C6A | 121.6° | 118.4° |
C4A | C5A | N3A | H15 | 115.8° | 118.4° |
C4A | C5A | C6A | H15 | 117.3° | 123.1° |
C4A | C5A | N3A | C2A | 23.9° | 39.2° |
C4A | C5A | C6A | O6A | 70.6° | 100.0° |
C4A | C5A | C6A | N7A | 107.8° | 80.1° |
C5A | C4A | C1A | H10 | 117.5° | 96.9° |
C5A | C4A | H13 | H14 | 121.1° | 123.3° |
C4A | C5A | N3A | H27 | 143.7° | 81.3° |
O31 | C31 | C3 | N4 | 158.8° | 5.4° |
O31 | C31 | C3 | C2 | 22.7° | 174.7° |
S21 | C1A | C2A | H10 | 119.4° | 122.1° |
S21 | C1A | C2A | N3A | 137.7° | 117.7° |
C1A | S21 | C2 | C3 | 112.9° | 113.7° |
C1A | S21 | C2 | C1 | 138.0° | 66.3° |
S21 | C1A | C2A | H11 | 102.7° | 122.9° |
S21 | C1A | C2A | H12 | 18.2° | 1.6° |
S21 | C1A | C4A | H13 | 3.1° | 22.5° |
S21 | C1A | C4A | H14 | 117.6° | 100.8° |
C2A | C1A | S21 | C2 | 19.4° | 70.8° |
C1A | C2A | N3A | C5A | 25.9° | 25.3° |
C1A | C2A | N3A | H11 | 119.6° | 119.4° |
C1A | C2A | N3A | H12 | 119.5° | 119.3° |
C1A | C2A | H11 | H12 | 121.3° | 121.2° |
C2A | C1A | C4A | H13 | 117.0° | 96.5° |
C2A | C1A | C4A | H14 | 122.3° | 140.3° |
C1A | C2A | N3A | H27 | 145.7° | 95.2° |
C31 | C3 | C2 | S21 | 76.8° | 0.1° |
C31 | C3 | N4 | C2 | 178.6° | 179.9° |
C31 | C3 | N4 | C5 | 177.6° | 180.0° |
C31 | C3 | C2 | C1 | 167.1° | 179.9° |
C31 | C3 | N4 | H29 | 61.6° | 0.1° |
C3 | C31 | O31 | H31 | 179.6° | 180.0° |
S21 | C2 | C3 | N4 | 101.8° | 180.0° |
S21 | C2 | C3 | C1 | 116.1° | 180.0° |
S21 | C2 | C1 | C5 | 91.5° | 179.9° |
S21 | C2 | C1 | C11 | 38.3° | 61.2° |
S21 | C2 | C1 | H1 | 154.5° | 61.1° |
C2 | S21 | C1A | H10 | 101.8° | 51.2° |
C7 | C6 | C5 | N4 | 48.3° | 48.9° |
C7 | C6 | C5 | C61 | 121.0° | 120.0° |
C7 | C6 | C5 | H16 | 117.6° | 120.0° |
C7 | C6 | C61 | H16 | 117.4° | 120.0° |
C7 | C6 | C61 | O62 | 49.7° | 180.0° |
C7 | C6 | C5 | C1 | 156.8° | 66.2° |
C7 | C6 | C61 | C62 | 73.0° | 60.0° |
C7 | C6 | C5 | H4 | 73.4° | 171.6° |
C7 | C6 | C61 | H17 | 168.1° | 60.0° |
N3A | C5A | C6A | H15 | 122.9° | 123.1° |
C5A | N3A | C2A | H27 | 119.8° | 120.5° |
N3A | C5A | C6A | O6A | 169.6° | 13.8° |
N3A | C5A | C6A | N7A | 12.0° | 166.2° |
C5A | N3A | C2A | H11 | 145.4° | 94.0° |
C5A | N3A | C2A | H12 | 93.7° | 144.7° |
N3A | C5A | C4A | H13 | 132.3° | 81.0° |
N3A | C5A | C4A | H14 | 107.0° | 155.8° |
C6A | C5A | N3A | C2A | 97.7° | 157.6° |
C5A | C6A | O6A | N7A | 178.5° | 179.9° |
C5A | C6A | N7A | C8A | 42.3° | 180.0° |
C5A | C6A | N7A | C9A | 140.1° | 0.1° |
C6A | C5A | C4A | H13 | 5.8° | 37.4° |
C6A | C5A | C4A | H14 | 126.5° | 85.8° |
C6A | C5A | N3A | H27 | 22.2° | 37.1° |
N3A | C2A | C1A | H10 | 102.9° | 120.2° |
N3A | C2A | H11 | H12 | 121.3° | 121.2° |
C2A | N3A | C5A | H15 | 139.7° | 79.2° |
C3 | N4 | C5 | H29 | 120.8° | 179.9° |
C3 | N4 | C5 | C6 | 106.2° | 118.9° |
N4 | C3 | C2 | C1 | 14.3° | 0.0° |
C3 | N4 | C5 | C1 | 15.4° | 0.1° |
C3 | N4 | C5 | H4 | 132.7° | 118.6° |
C2 | C3 | N4 | C5 | 1.0° | 0.1° |
C3 | C2 | C1 | C5 | 23.1° | 0.1° |
C3 | C2 | C1 | C11 | 153.0° | 118.8° |
C3 | C2 | C1 | H1 | 90.8° | 118.9° |
C2 | C3 | N4 | H29 | 119.8° | 179.9° |
N4 | C5 | C6 | C1 | 108.5° | 115.1° |
N4 | C5 | C6 | H4 | 121.7° | 122.6° |
N4 | C5 | C6 | C61 | 169.3° | 71.0° |
N4 | C5 | C1 | C2 | 23.4° | 0.1° |
N4 | C5 | C1 | H4 | 118.1° | 118.9° |
N4 | C5 | C1 | C11 | 149.5° | 118.7° |
N4 | C5 | C1 | H1 | 90.7° | 119.0° |
N4 | C5 | C6 | H16 | 69.3° | 168.9° |
C5 | C6 | C61 | H16 | 121.4° | 120.0° |
C6 | C5 | C1 | C2 | 88.6° | 119.0° |
C5 | C6 | C61 | O62 | 170.8° | 60.0° |
C6 | C5 | C1 | H4 | 129.8° | 122.3° |
C5 | C6 | C61 | C62 | 48.2° | 180.0° |
C6 | C5 | C1 | C11 | 37.5° | 0.1° |
C6 | C5 | C1 | H1 | 157.2° | 122.2° |
C5 | C6 | C7 | H5 | 67.6° | 52.4° |
C5 | C6 | C61 | H17 | 70.7° | 60.0° |
C6 | C5 | N4 | H29 | 133.0° | 61.2° |
C6 | C61 | O62 | C62 | 125.4° | 120.0° |
C6 | C61 | O62 | H17 | 117.6° | 120.0° |
C61 | C6 | C5 | C1 | 82.2° | 173.9° |
C6 | C61 | C62 | H17 | 118.8° | 120.0° |
C61 | C6 | C5 | H4 | 47.6° | 51.6° |
C61 | C6 | C7 | H5 | 57.6° | 67.6° |
C6 | C61 | C62 | H18 | 180.0° | 60.0° |
C6 | C61 | C62 | H19 | 60.0° | 180.0° |
C6 | C61 | C62 | H20 | 60.0° | 60.0° |
C6 | C61 | O62 | H32 | 180.0° | 60.0° |
C2 | C1 | C5 | C11 | 126.1° | 118.8° |
C2 | C1 | C5 | H1 | 114.2° | 118.8° |
C2 | C1 | C11 | H1 | 116.3° | 122.3° |
C2 | C1 | C5 | H4 | 141.6° | 118.7° |
C2 | C1 | C11 | H7 | 180.0° | 73.8° |
C2 | C1 | C11 | H8 | 60.0° | 166.2° |
C2 | C1 | C11 | H9 | 60.0° | 46.2° |
O62 | C61 | C62 | H17 | 117.8° | 120.0° |
O62 | C61 | C6 | H16 | 67.8° | 60.0° |
O62 | C61 | C62 | H18 | 56.7° | 60.0° |
O62 | C61 | C62 | H19 | 176.7° | 60.0° |
O62 | C61 | C62 | H20 | 63.3° | 180.0° |
O6A | C6A | N7A | C8A | 139.3° | 0.0° |
O6A | C6A | N7A | C9A | 38.2° | 180.0° |
O6A | C6A | C5A | H15 | 46.7° | 136.9° |
C6A | N7A | C8A | C9A | 177.7° | 179.9° |
N7A | C6A | C5A | H15 | 134.9° | 43.1° |
C6A | N7A | C8A | H21 | 180.0° | 90.0° |
C6A | N7A | C8A | H22 | 60.0° | 150.0° |
C6A | N7A | C8A | H23 | 60.0° | 30.0° |
C6A | N7A | C9A | H24 | 180.0° | 90.1° |
C6A | N7A | C9A | H25 | 60.0° | 150.0° |
C6A | N7A | C9A | H26 | 60.0° | 30.0° |
C5 | C1 | C11 | H1 | 119.6° | 122.4° |
C5 | C1 | C11 | H7 | 55.9° | 170.9° |
C5 | C1 | C11 | H8 | 64.1° | 51.0° |
C5 | C1 | C11 | H9 | 175.9° | 69.1° |
C1 | C5 | C6 | H16 | 39.2° | 53.8° |
C1 | C5 | N4 | H29 | 105.4° | 180.0° |
C62 | C61 | C6 | H16 | 169.6° | 60.0° |
C61 | C62 | H18 | H19 | 120.0° | 120.0° |
C61 | C62 | H18 | H20 | 120.0° | 120.0° |
C61 | C62 | H19 | H20 | 120.0° | 120.1° |
C62 | C61 | O62 | H32 | 54.6° | 60.0° |
C11 | C1 | C5 | H4 | 92.3° | 122.4° |
C1 | C11 | H7 | H8 | 120.0° | 120.0° |
C1 | C11 | H7 | H9 | 120.0° | 120.0° |
C1 | C11 | H8 | H9 | 120.0° | 120.0° |
N7A | C8A | H21 | H22 | 120.0° | 120.1° |
N7A | C8A | H21 | H23 | 120.0° | 120.0° |
N7A | C8A | H22 | H23 | 120.0° | 120.0° |
C8A | N7A | C9A | H24 | 2.1° | 90.0° |
C8A | N7A | C9A | H25 | 122.1° | 29.9° |
C8A | N7A | C9A | H26 | 117.9° | 150.0° |
C9A | N7A | C8A | H21 | 2.3° | 90.0° |
C9A | N7A | C8A | H22 | 117.7° | 30.0° |
C9A | N7A | C8A | H23 | 122.3° | 150.0° |
N7A | C9A | H24 | H25 | 120.0° | 120.0° |
N7A | C9A | H24 | H26 | 120.0° | 120.0° |
N7A | C9A | H25 | H26 | 120.0° | 120.0° |
H1 | C1 | C5 | H4 | 27.4° | 0.1° |
H1 | C1 | C11 | H7 | 63.7° | 48.5° |
H1 | C1 | C11 | H8 | 176.3° | 71.4° |
H1 | C1 | C11 | H9 | 56.3° | 168.5° |
H4 | C5 | C6 | H16 | 169.0° | 68.4° |
H4 | C5 | N4 | H29 | 11.9° | 61.2° |
H5 | C7 | C6 | H16 | 174.9° | 172.4° |
H7 | C11 | H8 | H9 | 120.0° | 120.0° |
H10 | C1A | C2A | H11 | 16.6° | 0.8° |
H10 | C1A | C2A | H12 | 137.5° | 120.4° |
H10 | C1A | C4A | H13 | 122.9° | 144.6° |
H10 | C1A | C4A | H14 | 2.2° | 21.4° |
H11 | C2A | N3A | H27 | 94.7° | 145.5° |
H12 | C2A | N3A | H27 | 26.2° | 24.2° |
H13 | C4A | C5A | H15 | 111.6° | 160.6° |
H14 | C4A | C5A | H15 | 9.2° | 37.3° |
H15 | C5A | N3A | H27 | 100.5° | 160.3° |
H16 | C6 | C61 | H17 | 50.7° | 180.0° |
H17 | C61 | C62 | H18 | 61.2° | 180.0° |
H17 | C61 | C62 | H19 | 58.9° | 60.0° |
H17 | C61 | C62 | H20 | 178.8° | 60.0° |
H17 | C61 | O62 | H32 | 62.4° | 180.0° |
H18 | C62 | H19 | H20 | 120.0° | 120.0° |
H21 | C8A | H22 | H23 | 120.0° | 119.9° |
H24 | C9A | H25 | H26 | 120.0° | 120.0° |