LB1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O02 | C13 | doub | 1.21Å | 1.24Å | |
O04 | C14 | doub | 1.21Å | 1.23Å | |
O01 | C08 | sing | 1.47Å | 1.45Å | |
O01 | C09 | sing | 1.47Å | 1.45Å | |
C13 | C07 | sing | 1.51Å | 1.51Å | |
C14 | C10 | sing | 1.51Å | 1.51Å | |
C08 | C07 | sing | 1.56Å | 1.55Å | |
C08 | C11 | sing | 1.56Å | 1.53Å | |
C09 | C10 | sing | 1.56Å | 1.53Å | |
C09 | C12 | sing | 1.56Å | 1.53Å | |
C07 | C10 | sing | 1.55Å | 1.54Å | |
C11 | C12 | sing | 1.55Å | 1.54Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C08 | H4 | sing | 1.09Å | 1.10Å | |
C09 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C14 | O1 | sing | 1.34Å | 12.02Å | |
C13 | N1 | sing | 1.35Å | 11.53Å | |
N1 | C2 | sing | 1.47Å | 0.00Å | |
C2 | C3 | sing | 1.53Å | 0.00Å | |
C3 | N2 | sing | 1.47Å | 0.00Å | |
N2 | C5 | sing | 1.47Å | 0.00Å | |
C5 | C6 | sing | 1.53Å | 0.00Å | |
C6 | N1 | sing | 1.47Å | 0.00Å | |
N2 | C1 | sing | 1.47Å | 0.00Å | |
O1 | H2 | sing | 0.97Å | 0.00Å | |
C2 | H10 | sing | 1.09Å | 0.00Å | |
C2 | H11 | sing | 1.09Å | 0.00Å | |
C3 | H12 | sing | 1.09Å | 0.00Å | |
C3 | H13 | sing | 1.09Å | 0.00Å | |
C5 | H14 | sing | 1.09Å | 0.00Å | |
C5 | H15 | sing | 1.09Å | 0.00Å | |
C6 | H16 | sing | 1.09Å | 0.00Å | |
C6 | H17 | sing | 1.09Å | 0.00Å | |
C1 | H18 | sing | 1.09Å | 0.00Å | |
C1 | H19 | sing | 1.09Å | 0.00Å | |
C1 | H20 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O02 | C13 | C07 | 115.5° | 120.0° |
O02 | C13 | N1 | 162.3° | 120.0° |
O04 | C14 | C10 | 119.1° | 120.0° |
O04 | C14 | O1 | 165.8° | 120.0° |
C08 | O01 | C09 | 96.1° | 99.6° |
O01 | C08 | C07 | 102.3° | 101.3° |
O01 | C08 | C11 | 100.4° | 101.3° |
O01 | C08 | H4 | 114.9° | 116.2° |
O01 | C09 | C10 | 102.2° | 101.3° |
O01 | C09 | C12 | 101.8° | 101.2° |
O01 | C09 | H5 | 114.6° | 116.3° |
C13 | C07 | C08 | 109.8° | 110.8° |
C13 | C07 | C10 | 114.2° | 110.8° |
C13 | C07 | H3 | 110.5° | 110.6° |
C07 | C13 | N1 | 59.5° | 120.0° |
C14 | C10 | C09 | 109.2° | 110.9° |
C14 | C10 | C07 | 116.9° | 110.7° |
C14 | C10 | H1 | 109.9° | 110.7° |
C10 | C14 | O1 | 49.9° | 120.0° |
C07 | C08 | C11 | 111.5° | 105.4° |
C08 | C07 | C10 | 102.0° | 102.8° |
C08 | C07 | H3 | 110.0° | 110.9° |
C07 | C08 | H4 | 113.2° | 115.4° |
C08 | C11 | C12 | 101.4° | 102.8° |
C11 | C08 | H4 | 113.5° | 115.4° |
C08 | C11 | H6 | 111.4° | 110.8° |
C08 | C11 | H7 | 111.4° | 110.7° |
C10 | C09 | C12 | 111.0° | 105.3° |
C09 | C10 | C07 | 101.2° | 102.8° |
C09 | C10 | H1 | 109.6° | 110.8° |
C10 | C09 | H5 | 113.1° | 115.4° |
C09 | C12 | C11 | 101.8° | 102.8° |
C12 | C09 | H5 | 113.1° | 115.4° |
C09 | C12 | H8 | 111.4° | 110.7° |
C09 | C12 | H9 | 111.4° | 110.7° |
C07 | C10 | H1 | 109.6° | 110.7° |
C10 | C07 | H3 | 110.1° | 110.7° |
C12 | C11 | H6 | 111.5° | 110.7° |
C12 | C11 | H7 | 111.4° | 110.8° |
C11 | C12 | H8 | 111.3° | 110.7° |
C11 | C12 | H9 | 111.4° | 110.7° |
H6 | C11 | H7 | 109.5° | 110.8° |
H8 | C12 | H9 | 109.5° | 110.8° |
C14 | O1 | H2 | 90.0° | 117.0° |
C13 | N1 | C2 | 90.0° | 120.9° |
C13 | N1 | C6 | 90.0° | 120.9° |
N1 | C2 | C3 | 90.0° | 108.5° |
C2 | N1 | C6 | 90.0° | 118.2° |
N1 | C2 | H10 | 90.0° | 109.6° |
N1 | C2 | H11 | 90.0° | 109.7° |
C2 | C3 | N2 | 90.0° | 109.3° |
C3 | C2 | H10 | 90.0° | 109.6° |
C3 | C2 | H11 | 90.0° | 109.6° |
C2 | C3 | H12 | 90.0° | 109.5° |
C2 | C3 | H13 | 90.0° | 109.5° |
C3 | N2 | C5 | 90.0° | 111.3° |
C3 | N2 | C1 | 90.0° | 111.0° |
N2 | C3 | H12 | 90.0° | 109.5° |
N2 | C3 | H13 | 90.0° | 109.5° |
N2 | C5 | C6 | 90.0° | 109.4° |
C5 | N2 | C1 | 90.0° | 111.0° |
N2 | C5 | H14 | 90.0° | 109.5° |
N2 | C5 | H15 | 90.0° | 109.5° |
C5 | C6 | N1 | 90.0° | 108.8° |
C6 | C5 | H14 | 90.0° | 109.6° |
C6 | C5 | H15 | 90.0° | 109.3° |
C5 | C6 | H16 | 90.0° | 109.6° |
C5 | C6 | H17 | 90.0° | 109.6° |
N1 | C6 | H16 | 90.0° | 109.7° |
N1 | C6 | H17 | 90.0° | 109.3° |
N2 | C1 | H18 | 90.0° | 109.5° |
N2 | C1 | H19 | 90.0° | 109.5° |
N2 | C1 | H20 | 90.0° | 109.5° |
H10 | C2 | H11 | 90.0° | 109.7° |
H12 | C3 | H13 | 90.0° | 109.5° |
H14 | C5 | H15 | 90.0° | 109.5° |
H16 | C6 | H17 | 90.0° | 109.8° |
H18 | C1 | H19 | 90.0° | 109.5° |
H18 | C1 | H20 | 90.0° | 109.5° |
H19 | C1 | H20 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O02 | C13 | C07 | N1 | 160.8° | 180.0° |
O02 | C13 | C07 | C08 | 61.3° | 28.8° |
O02 | C13 | C07 | C10 | 52.5° | 84.6° |
O02 | C13 | C07 | H3 | 177.2° | 152.2° |
O02 | C13 | N1 | C2 | 90.0° | 0.0° |
O02 | C13 | N1 | C6 | 90.0° | 179.7° |
O04 | C14 | C10 | O1 | 169.0° | 179.9° |
O04 | C14 | C10 | C09 | 14.6° | 27.7° |
O04 | C14 | C10 | C07 | 99.5° | 85.8° |
O04 | C14 | C10 | H1 | 134.8° | 151.1° |
O04 | C14 | O1 | H2 | 90.0° | 0.0° |
O01 | C08 | C07 | C13 | 89.1° | 85.9° |
O01 | C08 | C07 | C11 | 106.5° | 105.1° |
O01 | C08 | C07 | H4 | 124.1° | 126.4° |
O01 | C08 | C11 | H4 | 123.1° | 126.4° |
C08 | O01 | C09 | C10 | 57.8° | 54.2° |
C08 | O01 | C09 | C12 | 57.1° | 54.2° |
O01 | C08 | C07 | C10 | 32.4° | 32.4° |
O01 | C08 | C11 | C12 | 38.6° | 32.5° |
O01 | C08 | C07 | H3 | 149.1° | 150.9° |
C08 | O01 | C09 | H5 | 179.6° | 180.0° |
O01 | C08 | C11 | H6 | 80.1° | 85.9° |
O01 | C08 | C11 | H7 | 157.2° | 150.8° |
O01 | C09 | C10 | C14 | 86.7° | 85.9° |
C09 | O01 | C08 | C07 | 55.5° | 54.2° |
C09 | O01 | C08 | C11 | 59.3° | 54.2° |
O01 | C09 | C10 | C12 | 107.9° | 105.1° |
O01 | C09 | C10 | H5 | 123.7° | 126.5° |
O01 | C09 | C12 | H5 | 123.5° | 126.4° |
O01 | C09 | C10 | C07 | 37.1° | 32.4° |
O01 | C09 | C12 | C11 | 32.4° | 32.4° |
O01 | C09 | C10 | H1 | 152.8° | 150.7° |
C09 | O01 | C08 | H4 | 178.6° | 180.0° |
O01 | C09 | C12 | H8 | 151.1° | 150.7° |
O01 | C09 | C12 | H9 | 86.4° | 85.9° |
C13 | C07 | C10 | C14 | 2.6° | 0.2° |
C13 | C07 | C08 | C10 | 121.5° | 118.3° |
C13 | C07 | C08 | H3 | 121.8° | 123.2° |
C13 | C07 | C08 | C11 | 164.4° | 169.0° |
C13 | C07 | C10 | C09 | 121.0° | 118.3° |
C13 | C07 | C10 | H3 | 124.9° | 123.1° |
C13 | C07 | C10 | H1 | 123.3° | 123.3° |
C13 | C07 | C08 | H4 | 35.1° | 40.5° |
C07 | C13 | N1 | C2 | 90.0° | 180.0° |
C07 | C13 | N1 | C6 | 90.0° | 0.3° |
C14 | C10 | C07 | C08 | 115.8° | 118.5° |
C14 | C10 | C09 | C07 | 123.9° | 118.4° |
C14 | C10 | C09 | H1 | 120.4° | 123.3° |
C14 | C10 | C09 | C12 | 165.3° | 168.9° |
C14 | C10 | C07 | H1 | 125.9° | 123.1° |
C14 | C10 | C07 | H3 | 127.5° | 122.9° |
C14 | C10 | C09 | H5 | 37.0° | 40.5° |
C10 | C14 | O1 | H2 | 90.0° | 180.0° |
C07 | C08 | C11 | H4 | 129.2° | 128.5° |
C08 | C07 | C10 | C09 | 2.6° | 0.0° |
C08 | C07 | C10 | H3 | 116.7° | 118.6° |
C07 | C08 | C11 | C12 | 69.1° | 72.7° |
C08 | C07 | C10 | H1 | 118.3° | 118.3° |
C07 | C08 | C11 | H6 | 172.2° | 169.0° |
C07 | C08 | C11 | H7 | 49.5° | 45.6° |
C08 | C07 | C13 | N1 | 137.9° | 151.3° |
C08 | C11 | C12 | C09 | 3.8° | 0.0° |
C11 | C08 | C07 | C10 | 74.1° | 72.7° |
C08 | C11 | C12 | H6 | 118.7° | 118.4° |
C08 | C11 | C12 | H7 | 118.7° | 118.3° |
C11 | C08 | C07 | H3 | 42.7° | 45.7° |
C08 | C11 | H6 | H7 | 123.7° | 123.3° |
C08 | C11 | C12 | H8 | 115.0° | 118.3° |
C08 | C11 | C12 | H9 | 122.5° | 118.3° |
C10 | C09 | C12 | H5 | 128.3° | 128.4° |
C09 | C10 | C07 | H1 | 115.7° | 118.4° |
C10 | C09 | C12 | C11 | 75.8° | 72.7° |
C09 | C10 | C07 | H3 | 114.1° | 118.6° |
C10 | C09 | C12 | H8 | 42.9° | 45.6° |
C10 | C09 | C12 | H9 | 165.4° | 169.0° |
C09 | C10 | C14 | O1 | 154.5° | 152.3° |
C12 | C09 | C10 | C07 | 70.8° | 72.7° |
C09 | C12 | C11 | H8 | 118.7° | 118.3° |
C09 | C12 | C11 | H9 | 118.8° | 118.3° |
C12 | C09 | C10 | H1 | 44.9° | 45.6° |
C09 | C12 | C11 | H6 | 114.9° | 118.3° |
C09 | C12 | C11 | H7 | 122.4° | 118.3° |
C09 | C12 | H8 | H9 | 123.6° | 123.3° |
C10 | C07 | C08 | H4 | 156.5° | 158.8° |
C07 | C10 | C09 | H5 | 160.8° | 158.9° |
C07 | C10 | C14 | O1 | 91.5° | 94.3° |
C10 | C07 | C13 | N1 | 108.3° | 95.3° |
C12 | C11 | C08 | H4 | 161.6° | 158.8° |
C11 | C12 | C09 | H5 | 155.8° | 158.9° |
C12 | C11 | H6 | H7 | 123.8° | 123.3° |
C11 | C12 | H8 | H9 | 123.6° | 123.3° |
H1 | C10 | C07 | H3 | 1.6° | 0.2° |
H1 | C10 | C09 | H5 | 83.5° | 82.8° |
H1 | C10 | C14 | O1 | 34.2° | 28.9° |
H3 | C07 | C08 | H4 | 86.7° | 82.8° |
H3 | C07 | C13 | N1 | 16.4° | 27.8° |
H4 | C08 | C11 | H6 | 42.9° | 40.5° |
H4 | C08 | C11 | H7 | 79.7° | 82.9° |
H5 | C09 | C12 | H8 | 85.5° | 82.8° |
H5 | C09 | C12 | H9 | 37.1° | 40.5° |
H6 | C11 | C12 | H8 | 126.3° | 123.3° |
H6 | C11 | C12 | H9 | 3.8° | 0.0° |
H7 | C11 | C12 | H8 | 3.7° | 0.0° |
H7 | C11 | C12 | H9 | 118.8° | 123.4° |
C13 | N1 | C2 | C6 | 90.0° | 179.7° |
C13 | N1 | C2 | C3 | 90.0° | 128.8° |
C13 | N1 | C6 | C5 | 90.0° | 128.9° |
C13 | N1 | C2 | H10 | 90.0° | 111.5° |
C13 | N1 | C2 | H11 | 90.0° | 9.1° |
C13 | N1 | C6 | H16 | 90.0° | 9.0° |
C13 | N1 | C6 | H17 | 90.0° | 111.5° |
N1 | C2 | C3 | H10 | 90.0° | 119.7° |
N1 | C2 | C3 | H11 | 90.0° | 119.8° |
N1 | C2 | C3 | N2 | 90.0° | 53.8° |
C2 | N1 | C6 | C5 | 90.0° | 50.8° |
N1 | C2 | H10 | H11 | 90.0° | 120.5° |
N1 | C2 | C3 | H12 | 90.0° | 173.8° |
N1 | C2 | C3 | H13 | 90.0° | 66.2° |
C2 | N1 | C6 | H16 | 90.0° | 170.7° |
C2 | N1 | C6 | H17 | 90.0° | 68.8° |
C2 | C3 | N2 | H12 | 90.0° | 120.0° |
C2 | C3 | N2 | H13 | 90.0° | 120.0° |
C2 | C3 | N2 | C5 | 90.0° | 63.1° |
C3 | C2 | N1 | C6 | 90.0° | 50.9° |
C2 | C3 | N2 | C1 | 90.0° | 172.8° |
C3 | C2 | H10 | H11 | 90.0° | 120.5° |
C2 | C3 | H12 | H13 | 90.0° | 120.0° |
C3 | N2 | C5 | C1 | 90.0° | 124.1° |
C3 | N2 | C5 | C6 | 90.0° | 63.0° |
N2 | C3 | C2 | H10 | 90.0° | 65.9° |
N2 | C3 | C2 | H11 | 90.0° | 173.6° |
N2 | C3 | H12 | H13 | 90.0° | 120.1° |
C3 | N2 | C5 | H14 | 90.0° | 176.9° |
C3 | N2 | C5 | H15 | 90.0° | 56.8° |
C3 | N2 | C1 | H18 | 90.0° | 60.0° |
C3 | N2 | C1 | H19 | 90.0° | 180.0° |
C3 | N2 | C1 | H20 | 90.0° | 60.0° |
N2 | C5 | C6 | H14 | 90.0° | 120.1° |
N2 | C5 | C6 | H15 | 90.0° | 119.9° |
N2 | C5 | C6 | N1 | 90.0° | 53.6° |
C5 | N2 | C3 | H12 | 90.0° | 176.9° |
C5 | N2 | C3 | H13 | 90.0° | 56.9° |
N2 | C5 | H14 | H15 | 90.0° | 120.1° |
N2 | C5 | C6 | H16 | 90.0° | 173.6° |
N2 | C5 | C6 | H17 | 90.0° | 65.9° |
C5 | N2 | C1 | H18 | 90.0° | 64.3° |
C5 | N2 | C1 | H19 | 90.0° | 55.7° |
C5 | N2 | C1 | H20 | 90.0° | 175.7° |
C5 | C6 | N1 | H16 | 90.0° | 119.9° |
C5 | C6 | N1 | H17 | 90.0° | 119.6° |
C6 | C5 | N2 | C1 | 90.0° | 172.9° |
C6 | C5 | H14 | H15 | 90.0° | 119.9° |
C5 | C6 | H16 | H17 | 90.0° | 120.4° |
C6 | N1 | C2 | H10 | 90.0° | 68.8° |
C6 | N1 | C2 | H11 | 90.0° | 170.6° |
N1 | C6 | C5 | H14 | 90.0° | 173.6° |
N1 | C6 | C5 | H15 | 90.0° | 66.3° |
N1 | C6 | H16 | H17 | 90.0° | 120.2° |
C1 | N2 | C3 | H12 | 90.0° | 52.8° |
C1 | N2 | C3 | H13 | 90.0° | 67.3° |
C1 | N2 | C5 | H14 | 90.0° | 52.8° |
C1 | N2 | C5 | H15 | 90.0° | 67.3° |
N2 | C1 | H18 | H19 | 90.0° | 120.0° |
N2 | C1 | H18 | H20 | 90.0° | 120.0° |
N2 | C1 | H19 | H20 | 90.0° | 120.0° |
H10 | C2 | C3 | H12 | 90.0° | 54.1° |
H10 | C2 | C3 | H13 | 90.0° | 174.1° |
H11 | C2 | C3 | H12 | 90.0° | 66.4° |
H11 | C2 | C3 | H13 | 90.0° | 53.6° |
H14 | C5 | C6 | H16 | 90.0° | 66.4° |
H14 | C5 | C6 | H17 | 90.0° | 54.2° |
H15 | C5 | C6 | H16 | 90.0° | 53.6° |
H15 | C5 | C6 | H17 | 90.0° | 174.2° |
H18 | C1 | H19 | H20 | 90.0° | 120.0° |