LMP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O62 | C61 | sing | 1.43Å | 1.43Å | |
C62 | C61 | sing | 1.53Å | 1.53Å | |
C11 | C1 | sing | 1.53Å | 1.54Å | |
C61 | C6 | sing | 1.53Å | 1.55Å | |
O71 | C7 | doub | 1.21Å | 1.22Å | |
C7 | C6 | sing | 1.51Å | 1.50Å | |
C7 | O72 | sing | 1.34Å | 1.31Å | |
C1 | C2 | sing | 1.55Å | 1.54Å | |
C1 | C5 | sing | 1.55Å | 1.56Å | |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C2 | S21 | sing | 1.81Å | 1.81Å | |
C6 | C5 | sing | 1.53Å | 1.54Å | |
C3 | C31 | sing | 1.48Å | 1.47Å | |
C3 | N4 | doub | 1.27Å | 1.27Å | |
O31 | C31 | doub | 1.21Å | 1.26Å | |
C5 | N4 | sing | 1.47Å | 1.45Å | |
C31 | O32 | sing | 1.35Å | 1.33Å | |
S21 | C1A | sing | 1.81Å | 1.76Å | |
C1A | C2A | sing | 1.55Å | 1.52Å | |
C1A | C4A | sing | 1.55Å | 1.53Å | |
C2A | C5A | sing | 1.55Å | 1.52Å | |
C4A | N3A | sing | 1.47Å | 1.48Å | |
O7A | C6A | doub | 1.21Å | 1.22Å | |
N3A | C5A | sing | 1.48Å | 1.48Å | |
C5A | C6A | sing | 1.51Å | 1.50Å | |
C6A | N7A | sing | 1.35Å | 1.33Å | |
C8A | N7A | sing | 1.47Å | 1.46Å | |
N7A | C9A | sing | 1.46Å | 1.46Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C9A | H3 | sing | 1.09Å | 1.10Å | |
C9A | H4 | sing | 1.09Å | 1.10Å | |
C9A | H5 | sing | 1.09Å | 1.10Å | |
C8A | H6 | sing | 1.09Å | 1.10Å | |
C8A | H7 | sing | 1.09Å | 1.10Å | |
C8A | H8 | sing | 1.09Å | 1.10Å | |
C5A | H9 | sing | 1.09Å | 1.10Å | |
C2A | H10 | sing | 1.09Å | 1.10Å | |
C2A | H11 | sing | 1.09Å | 1.10Å | |
N3A | H12 | sing | 1.01Å | 1.00Å | |
C4A | H14 | sing | 1.09Å | 1.10Å | |
C4A | H15 | sing | 1.09Å | 1.10Å | |
C1A | H16 | sing | 1.09Å | 1.10Å | |
O32 | H17 | sing | 0.97Å | 0.95Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.09Å | 1.10Å | |
C6 | H22 | sing | 1.09Å | 1.10Å | |
C61 | H23 | sing | 1.09Å | 1.10Å | |
O62 | H24 | sing | 0.97Å | 0.95Å | |
C62 | H25 | sing | 1.09Å | 1.10Å | |
C62 | H26 | sing | 1.09Å | 1.10Å | |
C62 | H27 | sing | 1.09Å | 1.10Å | |
O72 | H28 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O62 | C61 | C62 | 106.1° | 109.5° |
O62 | C61 | C6 | 116.6° | 109.5° |
O62 | C61 | H23 | 107.9° | 109.5° |
C61 | O62 | H24 | 109.5° | 114.0° |
C62 | C61 | C6 | 112.4° | 109.5° |
C62 | C61 | H23 | 106.7° | 109.5° |
C61 | C62 | H25 | 109.5° | 109.5° |
C61 | C62 | H26 | 109.5° | 109.5° |
C61 | C62 | H27 | 109.5° | 109.5° |
C11 | C1 | C2 | 110.4° | 111.1° |
C11 | C1 | C5 | 116.3° | 111.2° |
C11 | C1 | H1 | 108.1° | 111.0° |
C1 | C11 | H18 | 109.5° | 109.5° |
C1 | C11 | H19 | 109.4° | 109.4° |
C1 | C11 | H20 | 109.4° | 109.5° |
C61 | C6 | C7 | 108.9° | 109.5° |
C61 | C6 | C5 | 117.9° | 109.5° |
C61 | C6 | H22 | 107.3° | 109.5° |
C6 | C61 | H23 | 106.6° | 109.5° |
O71 | C7 | C6 | 122.1° | 119.9° |
O71 | C7 | O72 | 119.6° | 120.0° |
C6 | C7 | O72 | 118.0° | 120.0° |
C7 | C6 | C5 | 107.2° | 109.5° |
C7 | C6 | H22 | 107.8° | 109.5° |
C7 | O72 | H28 | 109.5° | 117.0° |
C2 | C1 | C5 | 105.7° | 100.8° |
C1 | C2 | C3 | 101.3° | 103.8° |
C1 | C2 | S21 | 116.2° | 110.6° |
C2 | C1 | H1 | 108.1° | 111.2° |
C1 | C2 | H2 | 109.4° | 110.6° |
C1 | C5 | C6 | 121.3° | 110.3° |
C1 | C5 | N4 | 104.5° | 105.1° |
C5 | C1 | H1 | 107.9° | 111.2° |
C1 | C5 | H21 | 107.2° | 110.3° |
C3 | C2 | S21 | 113.6° | 110.5° |
C2 | C3 | C31 | 120.6° | 124.4° |
C2 | C3 | N4 | 115.1° | 111.2° |
C3 | C2 | H2 | 109.8° | 110.5° |
C2 | S21 | C1A | 108.8° | 103.0° |
S21 | C2 | H2 | 106.4° | 110.6° |
C6 | C5 | N4 | 107.4° | 110.3° |
C6 | C5 | H21 | 107.4° | 110.4° |
C5 | C6 | H22 | 107.3° | 109.4° |
C31 | C3 | N4 | 124.2° | 124.3° |
C3 | C31 | O31 | 116.9° | 120.0° |
C3 | C31 | O32 | 121.1° | 120.1° |
C3 | N4 | C5 | 112.5° | 112.5° |
O31 | C31 | O32 | 121.9° | 120.0° |
N4 | C5 | H21 | 108.5° | 110.3° |
C31 | O32 | H17 | 109.5° | 117.0° |
S21 | C1A | C2A | 109.5° | 110.7° |
S21 | C1A | C4A | 111.0° | 110.8° |
S21 | C1A | H16 | 107.7° | 110.8° |
C2A | C1A | C4A | 107.6° | 103.0° |
C1A | C2A | C5A | 105.4° | 101.7° |
C1A | C2A | H10 | 110.5° | 111.0° |
C1A | C2A | H11 | 110.5° | 111.0° |
C2A | C1A | H16 | 110.6° | 110.7° |
C1A | C4A | N3A | 106.4° | 107.2° |
C1A | C4A | H14 | 110.2° | 109.9° |
C1A | C4A | H15 | 110.2° | 110.1° |
C4A | C1A | H16 | 110.4° | 110.6° |
C2A | C5A | N3A | 106.9° | 104.9° |
C2A | C5A | C6A | 110.8° | 110.3° |
C2A | C5A | H9 | 109.2° | 110.4° |
C5A | C2A | H10 | 110.5° | 111.0° |
C5A | C2A | H11 | 110.5° | 111.0° |
C4A | N3A | C5A | 107.9° | 108.6° |
C4A | N3A | H12 | 109.9° | 111.0° |
N3A | C4A | H14 | 110.3° | 109.9° |
N3A | C4A | H15 | 110.2° | 109.9° |
O7A | C6A | C5A | 120.1° | 120.0° |
O7A | C6A | N7A | 122.5° | 120.0° |
N3A | C5A | C6A | 110.9° | 110.4° |
N3A | C5A | H9 | 109.7° | 110.4° |
C5A | N3A | H12 | 109.9° | 111.1° |
C5A | C6A | N7A | 117.4° | 120.0° |
C6A | C5A | H9 | 109.4° | 110.3° |
C6A | N7A | C8A | 122.9° | 120.0° |
C6A | N7A | C9A | 123.9° | 120.0° |
C8A | N7A | C9A | 113.0° | 120.0° |
N7A | C8A | H6 | 109.5° | 109.4° |
N7A | C8A | H7 | 109.5° | 109.5° |
N7A | C8A | H8 | 109.4° | 109.4° |
N7A | C9A | H3 | 109.5° | 109.5° |
N7A | C9A | H4 | 109.5° | 109.5° |
N7A | C9A | H5 | 109.4° | 109.5° |
H3 | C9A | H4 | 109.4° | 109.4° |
H3 | C9A | H5 | 109.5° | 109.5° |
H4 | C9A | H5 | 109.5° | 109.5° |
H6 | C8A | H7 | 109.5° | 109.5° |
H6 | C8A | H8 | 109.5° | 109.5° |
H7 | C8A | H8 | 109.5° | 109.5° |
H10 | C2A | H11 | 109.5° | 110.9° |
H14 | C4A | H15 | 109.5° | 109.9° |
H18 | C11 | H19 | 109.5° | 109.5° |
H18 | C11 | H20 | 109.5° | 109.5° |
H19 | C11 | H20 | 109.5° | 109.4° |
H25 | C62 | H26 | 109.5° | 109.5° |
H25 | C62 | H27 | 109.5° | 109.4° |
H26 | C62 | H27 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O62 | C61 | C62 | C6 | 128.6° | 120.0° |
O62 | C61 | C62 | H23 | 114.9° | 120.0° |
O62 | C61 | C6 | H23 | 120.5° | 120.0° |
O62 | C61 | C6 | C7 | 150.2° | 171.7° |
O62 | C61 | C6 | C5 | 27.8° | 51.6° |
O62 | C61 | C6 | H22 | 93.4° | 68.3° |
O62 | C61 | C62 | H25 | 180.0° | 60.0° |
O62 | C61 | C62 | H26 | 60.0° | 60.0° |
O62 | C61 | C62 | H27 | 60.0° | 180.0° |
C62 | C61 | C6 | H23 | 116.6° | 120.0° |
C62 | C61 | C6 | C7 | 87.0° | 68.3° |
C62 | C61 | C6 | C5 | 150.7° | 171.6° |
C62 | C61 | C6 | H22 | 29.5° | 51.7° |
C62 | C61 | O62 | H24 | 180.0° | 60.0° |
C61 | C62 | H25 | H26 | 120.0° | 120.0° |
C61 | C62 | H25 | H27 | 120.0° | 120.0° |
C61 | C62 | H26 | H27 | 120.0° | 120.0° |
C11 | C1 | C2 | C5 | 126.6° | 117.9° |
C11 | C1 | C2 | H1 | 118.1° | 124.2° |
C11 | C1 | C5 | H1 | 121.6° | 124.2° |
C11 | C1 | C2 | C3 | 122.7° | 94.4° |
C11 | C1 | C2 | S21 | 113.8° | 147.1° |
C11 | C1 | C5 | C6 | 6.3° | 25.0° |
C11 | C1 | C5 | N4 | 115.0° | 93.9° |
C11 | C1 | C2 | H2 | 6.7° | 24.2° |
C1 | C11 | H18 | H19 | 120.0° | 120.0° |
C1 | C11 | H18 | H20 | 120.0° | 120.1° |
C1 | C11 | H19 | H20 | 119.9° | 120.0° |
C11 | C1 | C5 | H21 | 130.0° | 147.2° |
C61 | C6 | C7 | O71 | 26.6° | 133.1° |
C61 | C6 | C7 | C5 | 128.6° | 120.0° |
C61 | C6 | C7 | H22 | 116.1° | 120.0° |
C61 | C6 | C7 | O72 | 159.4° | 46.9° |
C61 | C6 | C5 | C1 | 58.5° | 72.8° |
C61 | C6 | C5 | H22 | 121.2° | 120.0° |
C61 | C6 | C5 | N4 | 61.4° | 42.8° |
C61 | C6 | C5 | H21 | 177.9° | 165.0° |
C6 | C61 | O62 | H24 | 54.0° | 60.0° |
C6 | C61 | C62 | H25 | 51.4° | 60.0° |
C6 | C61 | C62 | H26 | 68.6° | 180.0° |
C6 | C61 | C62 | H27 | 171.4° | 60.0° |
O71 | C7 | C6 | O72 | 174.0° | 180.0° |
O71 | C7 | C6 | C5 | 155.2° | 13.1° |
O71 | C7 | C6 | H22 | 89.5° | 106.9° |
O71 | C7 | O72 | H28 | 0.0° | 0.0° |
C7 | C6 | C5 | C1 | 64.6° | 47.2° |
C7 | C6 | C5 | H22 | 115.6° | 120.0° |
C7 | C6 | C5 | N4 | 175.5° | 162.8° |
C7 | C6 | C5 | H21 | 58.9° | 75.0° |
C7 | C6 | C61 | H23 | 29.6° | 51.7° |
C6 | C7 | O72 | H28 | 174.2° | 180.0° |
O72 | C7 | C6 | C5 | 30.8° | 166.9° |
O72 | C7 | C6 | H22 | 84.5° | 73.1° |
C2 | C1 | C5 | H1 | 115.5° | 117.9° |
C1 | C2 | C3 | S21 | 125.3° | 118.6° |
C1 | C2 | C3 | H2 | 115.7° | 118.6° |
C1 | C2 | S21 | H2 | 122.1° | 122.9° |
C2 | C1 | C5 | C6 | 129.2° | 142.9° |
C1 | C2 | C3 | C31 | 177.4° | 164.0° |
C1 | C2 | C3 | N4 | 2.0° | 15.9° |
C2 | C1 | C5 | N4 | 7.9° | 24.0° |
C1 | C2 | S21 | C1A | 79.3° | 175.0° |
C2 | C1 | C11 | H18 | 180.0° | 82.3° |
C2 | C1 | C11 | H19 | 60.0° | 157.7° |
C2 | C1 | C11 | H20 | 60.0° | 37.8° |
C2 | C1 | C5 | H21 | 107.1° | 94.9° |
C5 | C1 | C2 | C3 | 4.0° | 23.5° |
C5 | C1 | C2 | S21 | 119.6° | 95.0° |
C1 | C5 | C6 | N4 | 119.9° | 115.7° |
C1 | C5 | C6 | H21 | 123.6° | 122.2° |
C1 | C5 | N4 | C3 | 9.7° | 16.2° |
C1 | C5 | N4 | H21 | 114.1° | 118.9° |
C5 | C1 | C2 | H2 | 119.9° | 142.1° |
C5 | C1 | C11 | H18 | 59.6° | 166.3° |
C5 | C1 | C11 | H19 | 60.4° | 46.3° |
C5 | C1 | C11 | H20 | 179.6° | 73.6° |
C1 | C5 | C6 | H22 | 179.7° | 167.2° |
C3 | C2 | S21 | H2 | 120.9° | 122.8° |
C2 | C3 | C31 | N4 | 174.9° | 179.9° |
C2 | C3 | C31 | O31 | 14.3° | 0.0° |
C2 | C3 | N4 | C5 | 7.7° | 0.1° |
C2 | C3 | C31 | O32 | 168.9° | 180.0° |
C3 | C2 | S21 | C1A | 37.7° | 70.6° |
C3 | C2 | C1 | H1 | 119.3° | 141.5° |
S21 | C2 | C3 | C31 | 57.3° | 77.4° |
S21 | C2 | C3 | N4 | 127.3° | 102.7° |
C2 | S21 | C1A | C2A | 75.4° | 175.0° |
C2 | S21 | C1A | C4A | 166.0° | 71.3° |
S21 | C2 | C1 | H1 | 4.3° | 22.9° |
C2 | S21 | C1A | H16 | 45.0° | 51.8° |
C6 | C5 | N4 | C3 | 139.8° | 135.1° |
C6 | C5 | N4 | H21 | 115.8° | 122.2° |
C6 | C5 | C1 | H1 | 115.3° | 99.2° |
C5 | C6 | C61 | H23 | 92.7° | 68.4° |
C3 | C31 | O31 | O32 | 176.8° | 180.0° |
C31 | C3 | N4 | C5 | 177.1° | 179.9° |
C31 | C3 | C2 | H2 | 61.7° | 45.4° |
C3 | C31 | O32 | H17 | 176.7° | 180.0° |
N4 | C3 | C31 | O31 | 170.8° | 180.0° |
N4 | C3 | C31 | O32 | 6.1° | 0.1° |
N4 | C3 | C2 | H2 | 113.7° | 134.5° |
C3 | N4 | C5 | H21 | 104.4° | 102.7° |
O31 | C31 | O32 | H17 | 0.0° | 0.0° |
N4 | C5 | C1 | H1 | 123.4° | 141.9° |
N4 | C5 | C6 | H22 | 59.8° | 77.1° |
S21 | C1A | C2A | C4A | 120.8° | 118.5° |
S21 | C1A | C2A | H16 | 118.5° | 123.2° |
S21 | C1A | C4A | H16 | 119.4° | 123.2° |
S21 | C1A | C2A | C5A | 128.1° | 154.0° |
S21 | C1A | C4A | N3A | 112.0° | 140.7° |
C1A | S21 | C2 | H2 | 158.6° | 52.1° |
S21 | C1A | C2A | H10 | 112.6° | 35.9° |
S21 | C1A | C2A | H11 | 8.7° | 87.8° |
S21 | C1A | C4A | H14 | 7.5° | 99.9° |
S21 | C1A | C4A | H15 | 128.5° | 21.2° |
C2A | C1A | C4A | H16 | 120.8° | 118.3° |
C1A | C2A | C5A | H10 | 119.3° | 118.1° |
C1A | C2A | C5A | H11 | 119.3° | 118.1° |
C2A | C1A | C4A | N3A | 7.8° | 22.2° |
C1A | C2A | C5A | N3A | 19.9° | 37.0° |
C1A | C2A | C5A | C6A | 140.8° | 155.9° |
C1A | C2A | C5A | H9 | 98.7° | 81.9° |
C1A | C2A | H10 | H11 | 121.9° | 123.8° |
C2A | C1A | C4A | H14 | 127.3° | 141.6° |
C2A | C1A | C4A | H15 | 111.7° | 97.2° |
C4A | C1A | C2A | C5A | 7.3° | 35.6° |
C1A | C4A | N3A | H14 | 119.5° | 119.4° |
C1A | C4A | N3A | H15 | 119.5° | 119.6° |
C1A | C4A | N3A | C5A | 20.5° | 1.0° |
C4A | C1A | C2A | H10 | 126.7° | 82.6° |
C4A | C1A | C2A | H11 | 112.0° | 153.7° |
C1A | C4A | N3A | H12 | 99.3° | 121.4° |
C1A | C4A | H14 | H15 | 121.4° | 121.2° |
C2A | C5A | N3A | C4A | 25.4° | 24.1° |
C2A | C5A | C6A | O7A | 91.9° | 98.5° |
C2A | C5A | N3A | C6A | 120.9° | 118.8° |
C2A | C5A | N3A | H9 | 118.2° | 118.9° |
C2A | C5A | C6A | H9 | 120.4° | 122.3° |
C2A | C5A | C6A | N7A | 89.0° | 81.6° |
C5A | C2A | H10 | H11 | 121.9° | 123.9° |
C2A | C5A | N3A | H12 | 94.3° | 98.2° |
C5A | C2A | C1A | H16 | 113.4° | 82.7° |
C4A | N3A | C5A | H12 | 119.8° | 122.3° |
C4A | N3A | C5A | C6A | 146.3° | 142.9° |
C4A | N3A | C5A | H9 | 92.8° | 94.8° |
N3A | C4A | H14 | H15 | 121.4° | 121.1° |
N3A | C4A | C1A | H16 | 128.6° | 96.1° |
O7A | C6A | C5A | N3A | 26.6° | 17.0° |
O7A | C6A | C5A | N7A | 179.0° | 180.0° |
O7A | C6A | N7A | C8A | 10.2° | 180.0° |
O7A | C6A | N7A | C9A | 166.6° | 0.0° |
O7A | C6A | C5A | H9 | 147.7° | 139.3° |
N3A | C5A | C6A | H9 | 121.1° | 122.3° |
N3A | C5A | C6A | N7A | 152.4° | 163.0° |
N3A | C5A | C2A | H10 | 139.2° | 81.0° |
N3A | C5A | C2A | H11 | 99.5° | 155.1° |
C5A | N3A | C4A | H14 | 140.0° | 118.4° |
C5A | N3A | C4A | H15 | 99.0° | 120.6° |
C5A | C6A | N7A | C8A | 170.8° | 0.0° |
C5A | C6A | N7A | C9A | 12.4° | 180.0° |
C6A | C5A | C2A | H10 | 99.8° | 37.8° |
C6A | C5A | C2A | H11 | 21.5° | 86.0° |
C6A | C5A | N3A | H12 | 26.6° | 20.6° |
C6A | N7A | C8A | C9A | 177.2° | 180.0° |
C6A | N7A | C9A | H3 | 180.0° | 90.0° |
C6A | N7A | C9A | H4 | 60.0° | 150.0° |
C6A | N7A | C9A | H5 | 60.0° | 30.0° |
C6A | N7A | C8A | H6 | 180.0° | 90.0° |
C6A | N7A | C8A | H7 | 60.0° | 150.0° |
C6A | N7A | C8A | H8 | 60.0° | 30.0° |
N7A | C6A | C5A | H9 | 31.3° | 40.7° |
C8A | N7A | C9A | H3 | 2.9° | 90.0° |
C8A | N7A | C9A | H4 | 117.1° | 30.0° |
C8A | N7A | C9A | H5 | 122.9° | 150.0° |
N7A | C8A | H6 | H7 | 120.0° | 120.0° |
N7A | C8A | H6 | H8 | 120.0° | 119.9° |
N7A | C8A | H7 | H8 | 120.0° | 120.0° |
N7A | C9A | H3 | H4 | 120.0° | 120.0° |
N7A | C9A | H3 | H5 | 120.0° | 120.0° |
N7A | C9A | H4 | H5 | 120.0° | 120.0° |
C9A | N7A | C8A | H6 | 2.8° | 90.0° |
C9A | N7A | C8A | H7 | 122.8° | 30.0° |
C9A | N7A | C8A | H8 | 117.2° | 150.0° |
H1 | C1 | C2 | H2 | 124.8° | 100.0° |
H1 | C1 | C11 | H18 | 62.0° | 42.0° |
H1 | C1 | C11 | H19 | 178.0° | 78.0° |
H1 | C1 | C11 | H20 | 58.1° | 162.1° |
H1 | C1 | C5 | H21 | 8.3° | 23.0° |
H3 | C9A | H4 | H5 | 120.0° | 120.0° |
H6 | C8A | H7 | H8 | 120.0° | 120.0° |
H9 | C5A | C2A | H10 | 20.7° | 160.0° |
H9 | C5A | C2A | H11 | 142.0° | 36.2° |
H9 | C5A | N3A | H12 | 147.5° | 142.9° |
H10 | C2A | C1A | H16 | 6.0° | 159.2° |
H11 | C2A | C1A | H16 | 127.3° | 35.4° |
H12 | N3A | C4A | H14 | 20.2° | 119.3° |
H12 | N3A | C4A | H15 | 141.2° | 1.8° |
H14 | C4A | C1A | H16 | 111.9° | 23.3° |
H15 | C4A | C1A | H16 | 9.1° | 144.4° |
H18 | C11 | H19 | H20 | 120.1° | 120.0° |
H21 | C5 | C6 | H22 | 56.7° | 45.0° |
H22 | C6 | C61 | H23 | 146.0° | 171.7° |
H23 | C61 | O62 | H24 | 65.9° | 180.0° |
H23 | C61 | C62 | H25 | 65.1° | 180.0° |
H23 | C61 | C62 | H26 | 174.9° | 60.0° |
H23 | C61 | C62 | H27 | 54.9° | 60.0° |
H25 | C62 | H26 | H27 | 120.0° | 120.0° |