L7L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C03 | sing | 1.53Å | 1.54Å | |
C02 | S01 | sing | 1.81Å | 1.82Å | |
C03 | N04 | sing | 1.47Å | 1.46Å | |
N04 | C05 | sing | 1.35Å | 1.45Å | |
C05 | O23 | doub | 1.21Å | 1.20Å | |
C05 | C06 | sing | 1.51Å | 1.59Å | |
C07 | C06 | sing | 1.53Å | 1.49Å | |
C07 | C08 | sing | 1.53Å | 1.46Å | |
C06 | C22 | sing | 1.53Å | 1.55Å | |
C22 | N10 | sing | 1.47Å | 1.54Å | |
C08 | C09 | sing | 1.53Å | 1.51Å | |
C09 | N10 | sing | 1.47Å | 1.49Å | |
N10 | C11 | sing | 1.35Å | 1.47Å | |
CL19 | C18 | sing | 1.74Å | 1.77Å | |
C11 | O21 | doub | 1.22Å | 1.20Å | |
C11 | C12 | sing | 1.48Å | 1.53Å | |
C20 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
C18 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C16 | O17 | sing | 1.36Å | 1.39Å | |
C16 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | CL15 | sing | 1.74Å | 1.77Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
N04 | H041 | sing | 0.97Å | 1.00Å | |
O17 | H171 | sing | 0.97Å | 0.95Å | |
S01 | S1 | sing | 2.05Å | 32.72Å | |
S1 | C2 | sing | 1.81Å | 0.00Å | |
C2 | C3 | sing | 1.53Å | 0.00Å | |
C3 | N1 | sing | 1.47Å | 0.00Å | |
N1 | C4 | sing | 1.47Å | 0.00Å | |
N1 | C5 | sing | 1.47Å | 0.00Å | |
C2 | H1 | sing | 1.09Å | 0.00Å | |
C2 | H2 | sing | 1.09Å | 0.00Å | |
C3 | H3 | sing | 1.09Å | 0.00Å | |
C3 | H4 | sing | 1.09Å | 0.00Å | |
C4 | H5 | sing | 1.09Å | 0.00Å | |
C4 | H6 | sing | 1.09Å | 0.00Å | |
C4 | H7 | sing | 1.09Å | 0.00Å | |
C5 | H8 | sing | 1.09Å | 0.00Å | |
C5 | H9 | sing | 1.09Å | 0.00Å | |
C5 | H10 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C02 | S01 | 110.5° | 109.5° |
C02 | C03 | N04 | 111.9° | 109.5° |
C03 | C02 | H021 | 109.2° | 109.5° |
C03 | C02 | H022 | 109.2° | 109.5° |
C02 | C03 | H032 | 108.9° | 109.4° |
C02 | C03 | H031 | 108.9° | 109.5° |
S01 | C02 | H021 | 109.2° | 109.5° |
S01 | C02 | H022 | 109.2° | 109.4° |
C02 | S01 | S1 | 85.3° | 103.0° |
C03 | N04 | C05 | 119.3° | 120.0° |
N04 | C03 | H032 | 108.9° | 109.5° |
N04 | C03 | H031 | 108.9° | 109.5° |
C03 | N04 | H041 | 120.3° | 120.0° |
N04 | C05 | O23 | 118.2° | 120.0° |
N04 | C05 | C06 | 124.4° | 120.0° |
C05 | N04 | H041 | 120.4° | 120.0° |
O23 | C05 | C06 | 116.9° | 120.0° |
C05 | C06 | C07 | 90.4° | 109.5° |
C05 | C06 | C22 | 133.6° | 109.5° |
C05 | C06 | H061 | 105.0° | 109.5° |
C06 | C07 | C08 | 120.0° | 109.5° |
C07 | C06 | C22 | 113.8° | 109.3° |
C07 | C06 | H061 | 105.9° | 109.5° |
C06 | C07 | H071 | 106.8° | 109.5° |
C06 | C07 | H072 | 106.8° | 109.4° |
C07 | C08 | C09 | 108.5° | 109.3° |
C08 | C07 | H071 | 106.8° | 109.4° |
C08 | C07 | H072 | 106.8° | 109.4° |
C07 | C08 | H081 | 109.7° | 109.5° |
C07 | C08 | H082 | 109.7° | 109.5° |
C06 | C22 | N10 | 107.8° | 108.8° |
C06 | C22 | H221 | 109.9° | 109.6° |
C06 | C22 | H222 | 109.9° | 109.7° |
C22 | C06 | H061 | 105.3° | 109.5° |
C22 | N10 | C09 | 107.9° | 118.7° |
C22 | N10 | C11 | 136.4° | 120.7° |
N10 | C22 | H221 | 109.9° | 109.6° |
N10 | C22 | H222 | 109.9° | 109.6° |
C08 | C09 | N10 | 111.6° | 108.8° |
C09 | C08 | H081 | 109.7° | 109.5° |
C09 | C08 | H082 | 109.7° | 109.5° |
C08 | C09 | H091 | 108.9° | 109.5° |
C08 | C09 | H092 | 108.9° | 109.6° |
C09 | N10 | C11 | 115.7° | 120.6° |
N10 | C09 | H091 | 109.0° | 109.6° |
N10 | C09 | H092 | 109.0° | 109.6° |
N10 | C11 | O21 | 118.9° | 120.0° |
N10 | C11 | C12 | 126.5° | 120.0° |
CL19 | C18 | C20 | 120.5° | 120.0° |
CL19 | C18 | C16 | 118.4° | 120.0° |
O21 | C11 | C12 | 114.5° | 120.0° |
C11 | C12 | C20 | 118.4° | 120.1° |
C11 | C12 | C13 | 121.1° | 120.1° |
C18 | C20 | C12 | 119.9° | 119.9° |
C20 | C18 | C16 | 121.1° | 120.1° |
C18 | C20 | H201 | 120.0° | 120.1° |
C20 | C12 | C13 | 120.3° | 119.8° |
C12 | C20 | H201 | 120.1° | 120.0° |
C18 | C16 | O17 | 119.7° | 119.9° |
C18 | C16 | C14 | 118.3° | 120.2° |
C12 | C13 | C14 | 118.5° | 120.0° |
C12 | C13 | H131 | 120.8° | 120.0° |
O17 | C16 | C14 | 122.0° | 119.9° |
C16 | O17 | H171 | 109.5° | 114.0° |
C16 | C14 | C13 | 121.9° | 120.1° |
C16 | C14 | CL15 | 121.1° | 119.9° |
C13 | C14 | CL15 | 117.0° | 120.0° |
C14 | C13 | H131 | 120.8° | 120.0° |
H221 | C22 | H222 | 109.5° | 109.6° |
H021 | C02 | H022 | 109.5° | 109.5° |
H032 | C03 | H031 | 109.4° | 109.5° |
H071 | C07 | H072 | 109.5° | 109.5° |
H081 | C08 | H082 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.8° |
S01 | S1 | C2 | 90.0° | 103.0° |
S1 | C2 | C3 | 90.0° | 109.5° |
S1 | C2 | H1 | 90.0° | 109.5° |
S1 | C2 | H2 | 90.0° | 109.5° |
C2 | C3 | N1 | 90.0° | 109.5° |
C3 | C2 | H1 | 90.0° | 109.5° |
C3 | C2 | H2 | 90.0° | 109.4° |
C2 | C3 | H3 | 90.0° | 109.5° |
C2 | C3 | H4 | 90.0° | 109.4° |
C3 | N1 | C4 | 90.0° | 111.0° |
C3 | N1 | C5 | 90.0° | 111.0° |
N1 | C3 | H3 | 90.0° | 109.5° |
N1 | C3 | H4 | 90.0° | 109.5° |
C4 | N1 | C5 | 90.0° | 111.0° |
N1 | C4 | H5 | 90.0° | 109.5° |
N1 | C4 | H6 | 90.0° | 109.5° |
N1 | C4 | H7 | 90.0° | 109.4° |
N1 | C5 | H8 | 90.0° | 109.5° |
N1 | C5 | H9 | 90.0° | 109.5° |
N1 | C5 | H10 | 90.0° | 109.4° |
H1 | C2 | H2 | 90.0° | 109.5° |
H3 | C3 | H4 | 90.0° | 109.5° |
H5 | C4 | H6 | 90.0° | 109.5° |
H5 | C4 | H7 | 90.0° | 109.5° |
H6 | C4 | H7 | 90.0° | 109.5° |
H8 | C5 | H9 | 90.0° | 109.5° |
H8 | C5 | H10 | 90.0° | 109.5° |
H9 | C5 | H10 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C02 | S01 | H021 | 120.1° | 120.0° |
C03 | C02 | S01 | H022 | 120.2° | 120.0° |
C02 | C03 | N04 | H032 | 120.4° | 120.0° |
C02 | C03 | N04 | H031 | 120.4° | 120.0° |
C02 | C03 | N04 | C05 | 102.6° | 180.0° |
C03 | C02 | H021 | H022 | 119.6° | 120.0° |
C02 | C03 | H032 | H031 | 118.9° | 120.0° |
C02 | C03 | N04 | H041 | 77.4° | 0.0° |
C03 | C02 | S01 | S1 | 65.7° | 70.0° |
S01 | C02 | C03 | N04 | 45.1° | 180.0° |
S01 | C02 | H021 | H022 | 119.5° | 120.0° |
S01 | C02 | C03 | H032 | 75.3° | 60.0° |
S01 | C02 | C03 | H031 | 165.5° | 60.0° |
C02 | S01 | S1 | C2 | 90.0° | 85.0° |
C03 | N04 | C05 | H041 | 180.0° | 180.0° |
C03 | N04 | C05 | O23 | 5.8° | 0.1° |
C03 | N04 | C05 | C06 | 178.4° | 180.0° |
N04 | C03 | C02 | H021 | 75.1° | 60.0° |
N04 | C03 | C02 | H022 | 165.2° | 60.0° |
N04 | C03 | H032 | H031 | 118.9° | 120.0° |
N04 | C05 | O23 | C06 | 173.1° | 179.9° |
N04 | C05 | C06 | C07 | 79.7° | 179.9° |
N04 | C05 | C06 | C22 | 44.5° | 60.0° |
C05 | N04 | C03 | H032 | 17.8° | 60.0° |
C05 | N04 | C03 | H031 | 137.0° | 60.1° |
N04 | C05 | C06 | H061 | 173.7° | 60.1° |
O23 | C05 | C06 | C07 | 93.0° | 0.1° |
O23 | C05 | C06 | C22 | 142.8° | 119.9° |
O23 | C05 | C06 | H061 | 13.6° | 120.0° |
O23 | C05 | N04 | H041 | 174.2° | 180.0° |
C05 | C06 | C07 | C22 | 139.1° | 120.0° |
C05 | C06 | C07 | H061 | 105.7° | 120.0° |
C05 | C06 | C07 | C08 | 178.9° | 178.7° |
C05 | C06 | C22 | H061 | 129.1° | 120.1° |
C05 | C06 | C22 | N10 | 161.4° | 174.6° |
C05 | C06 | C22 | H221 | 41.6° | 54.8° |
C05 | C06 | C22 | H222 | 78.9° | 65.6° |
C05 | C06 | C07 | H071 | 59.6° | 58.6° |
C05 | C06 | C07 | H072 | 57.5° | 61.4° |
C06 | C05 | N04 | H041 | 1.6° | 0.0° |
C06 | C07 | C08 | H071 | 121.5° | 120.1° |
C06 | C07 | C08 | H072 | 121.5° | 120.0° |
C07 | C06 | C22 | H061 | 115.6° | 120.0° |
C07 | C06 | C22 | N10 | 46.0° | 54.7° |
C06 | C07 | C08 | C09 | 42.8° | 61.3° |
C07 | C06 | C22 | H221 | 73.8° | 65.1° |
C07 | C06 | C22 | H222 | 165.7° | 174.5° |
C06 | C07 | H071 | H072 | 115.3° | 120.0° |
C06 | C07 | C08 | H081 | 77.0° | 58.6° |
C06 | C07 | C08 | H082 | 162.7° | 178.7° |
C08 | C07 | C06 | C22 | 39.8° | 61.4° |
C07 | C08 | C09 | H081 | 119.8° | 119.9° |
C07 | C08 | C09 | H082 | 119.9° | 120.0° |
C07 | C08 | C09 | N10 | 57.0° | 54.6° |
C08 | C07 | C06 | H061 | 75.4° | 58.6° |
C08 | C07 | H071 | H072 | 115.2° | 119.9° |
C07 | C08 | H081 | H082 | 120.4° | 120.1° |
C07 | C08 | C09 | H091 | 177.3° | 174.4° |
C07 | C08 | C09 | H092 | 63.3° | 65.2° |
C06 | C22 | N10 | H221 | 119.7° | 119.8° |
C06 | C22 | N10 | H222 | 119.7° | 119.9° |
C06 | C22 | N10 | C09 | 60.4° | 53.7° |
C06 | C22 | N10 | C11 | 121.0° | 126.3° |
C06 | C22 | H221 | H222 | 120.8° | 120.4° |
C22 | C06 | C07 | H071 | 161.3° | 178.6° |
C22 | C06 | C07 | H072 | 81.7° | 58.6° |
C22 | N10 | C09 | C08 | 68.8° | 53.7° |
C22 | N10 | C09 | C11 | 178.9° | 180.0° |
C22 | N10 | C11 | O21 | 177.5° | 5.8° |
C22 | N10 | C11 | C12 | 1.5° | 174.1° |
N10 | C22 | H221 | H222 | 120.8° | 120.3° |
N10 | C22 | C06 | H061 | 69.6° | 65.3° |
C22 | N10 | C09 | H091 | 170.9° | 173.4° |
C22 | N10 | C09 | H092 | 51.5° | 66.1° |
C08 | C09 | N10 | H091 | 120.3° | 119.7° |
C08 | C09 | N10 | H092 | 120.3° | 119.8° |
C08 | C09 | N10 | C11 | 112.3° | 126.3° |
C09 | C08 | C07 | H071 | 164.3° | 178.6° |
C09 | C08 | C07 | H072 | 78.7° | 58.6° |
C09 | C08 | H081 | H082 | 120.5° | 120.1° |
C08 | C09 | H091 | H092 | 119.0° | 120.3° |
C09 | N10 | C11 | O21 | 1.0° | 174.2° |
C09 | N10 | C11 | C12 | 177.0° | 5.9° |
C09 | N10 | C22 | H221 | 59.3° | 66.2° |
C09 | N10 | C22 | H222 | 179.8° | 173.5° |
N10 | C09 | C08 | H081 | 62.9° | 65.3° |
N10 | C09 | C08 | H082 | 176.8° | 174.6° |
N10 | C09 | H091 | H092 | 119.1° | 120.4° |
N10 | C11 | O21 | C12 | 176.5° | 180.0° |
N10 | C11 | C12 | C20 | 52.0° | 138.4° |
N10 | C11 | C12 | C13 | 132.2° | 41.6° |
C11 | N10 | C22 | H221 | 119.3° | 113.8° |
C11 | N10 | C22 | H222 | 1.2° | 6.5° |
C11 | N10 | C09 | H091 | 8.0° | 6.6° |
C11 | N10 | C09 | H092 | 127.4° | 113.9° |
CL19 | C18 | C20 | C16 | 179.5° | 179.3° |
CL19 | C18 | C20 | C12 | 179.9° | 180.0° |
CL19 | C18 | C16 | O17 | 0.1° | 0.1° |
CL19 | C18 | C16 | C14 | 178.3° | 179.8° |
CL19 | C18 | C20 | H201 | 0.1° | 0.7° |
O21 | C11 | C12 | C20 | 124.2° | 41.6° |
O21 | C11 | C12 | C13 | 51.7° | 138.3° |
C11 | C12 | C20 | C18 | 177.4° | 179.5° |
C11 | C12 | C20 | C13 | 175.9° | 179.9° |
C11 | C12 | C13 | C14 | 177.7° | 180.0° |
C11 | C12 | C13 | H131 | 2.3° | 0.4° |
C11 | C12 | C20 | H201 | 2.6° | 0.2° |
C18 | C20 | C12 | H201 | 180.0° | 179.2° |
C18 | C20 | C12 | C13 | 1.5° | 0.5° |
C20 | C18 | C16 | O17 | 179.6° | 179.5° |
C20 | C18 | C16 | C14 | 2.2° | 0.5° |
C12 | C20 | C18 | C16 | 0.6° | 0.7° |
C20 | C12 | C13 | C14 | 1.9° | 0.0° |
C20 | C12 | C13 | H131 | 178.1° | 179.7° |
C18 | C16 | O17 | C14 | 178.1° | 179.9° |
C18 | C16 | C14 | C13 | 1.8° | 0.0° |
C18 | C16 | C14 | CL15 | 179.5° | 179.9° |
C16 | C18 | C20 | H201 | 179.5° | 179.9° |
C18 | C16 | O17 | H171 | 180.0° | 90.1° |
C12 | C13 | C14 | C16 | 0.3° | 0.3° |
C12 | C13 | C14 | H131 | 180.0° | 179.6° |
C12 | C13 | C14 | CL15 | 177.6° | 179.7° |
C13 | C12 | C20 | H201 | 178.5° | 179.7° |
O17 | C16 | C14 | C13 | 179.9° | 180.0° |
O17 | C16 | C14 | CL15 | 2.3° | 0.0° |
C16 | C14 | C13 | CL15 | 177.9° | 180.0° |
C16 | C14 | C13 | H131 | 179.7° | 179.9° |
C14 | C16 | O17 | H171 | 1.9° | 90.0° |
CL15 | C14 | C13 | H131 | 2.4° | 0.0° |
H221 | C22 | C06 | H061 | 170.7° | 174.9° |
H222 | C22 | C06 | H061 | 50.2° | 54.5° |
H021 | C02 | C03 | H032 | 164.6° | 60.1° |
H021 | C02 | C03 | H031 | 45.3° | 179.9° |
H021 | C02 | S01 | S1 | 54.4° | 50.1° |
H022 | C02 | C03 | H032 | 44.9° | 180.0° |
H022 | C02 | C03 | H031 | 74.4° | 60.0° |
H022 | C02 | S01 | S1 | 174.1° | 170.0° |
H032 | C03 | N04 | H041 | 162.2° | 120.0° |
H031 | C03 | N04 | H041 | 43.0° | 120.0° |
H061 | C06 | C07 | H071 | 46.1° | 61.4° |
H061 | C06 | C07 | H072 | 163.1° | 178.6° |
H071 | C07 | C08 | H081 | 44.4° | 61.5° |
H071 | C07 | C08 | H082 | 75.8° | 58.7° |
H072 | C07 | C08 | H081 | 161.5° | 178.6° |
H072 | C07 | C08 | H082 | 41.2° | 61.3° |
H081 | C08 | C09 | H091 | 57.5° | 54.4° |
H081 | C08 | C09 | H092 | 176.8° | 174.9° |
H082 | C08 | C09 | H091 | 62.8° | 65.6° |
H082 | C08 | C09 | H092 | 56.5° | 54.8° |
S01 | S1 | C2 | C3 | 90.0° | 70.0° |
S01 | S1 | C2 | H1 | 90.0° | 170.0° |
S01 | S1 | C2 | H2 | 90.0° | 50.0° |
S1 | C2 | C3 | H1 | 90.0° | 120.0° |
S1 | C2 | C3 | H2 | 90.0° | 120.0° |
S1 | C2 | C3 | N1 | 90.0° | 180.0° |
S1 | C2 | H1 | H2 | 90.0° | 120.0° |
S1 | C2 | C3 | H3 | 90.0° | 60.0° |
S1 | C2 | C3 | H4 | 90.0° | 60.0° |
C2 | C3 | N1 | H3 | 90.0° | 120.0° |
C2 | C3 | N1 | H4 | 90.0° | 120.0° |
C2 | C3 | N1 | C4 | 90.0° | 66.0° |
C2 | C3 | N1 | C5 | 90.0° | 170.0° |
C3 | C2 | H1 | H2 | 90.0° | 120.0° |
C2 | C3 | H3 | H4 | 90.0° | 120.0° |
C3 | N1 | C4 | C5 | 90.0° | 124.0° |
N1 | C3 | C2 | H1 | 90.0° | 60.0° |
N1 | C3 | C2 | H2 | 90.0° | 60.0° |
N1 | C3 | H3 | H4 | 90.0° | 120.0° |
C3 | N1 | C4 | H5 | 90.0° | 60.0° |
C3 | N1 | C4 | H6 | 90.0° | 180.0° |
C3 | N1 | C4 | H7 | 90.0° | 60.0° |
C3 | N1 | C5 | H8 | 90.0° | 60.0° |
C3 | N1 | C5 | H9 | 90.0° | 180.0° |
C3 | N1 | C5 | H10 | 90.0° | 60.0° |
C4 | N1 | C3 | H3 | 90.0° | 54.0° |
C4 | N1 | C3 | H4 | 90.0° | 174.0° |
N1 | C4 | H5 | H6 | 90.0° | 120.0° |
N1 | C4 | H5 | H7 | 90.0° | 120.0° |
N1 | C4 | H6 | H7 | 90.0° | 120.0° |
C4 | N1 | C5 | H8 | 90.0° | 176.0° |
C4 | N1 | C5 | H9 | 90.0° | 56.0° |
C4 | N1 | C5 | H10 | 90.0° | 64.0° |
C5 | N1 | C3 | H3 | 90.0° | 70.0° |
C5 | N1 | C3 | H4 | 90.0° | 50.0° |
C5 | N1 | C4 | H5 | 90.0° | 64.0° |
C5 | N1 | C4 | H6 | 90.0° | 56.0° |
C5 | N1 | C4 | H7 | 90.0° | 176.0° |
N1 | C5 | H8 | H9 | 90.0° | 120.0° |
N1 | C5 | H8 | H10 | 90.0° | 120.0° |
N1 | C5 | H9 | H10 | 90.0° | 120.0° |
H1 | C2 | C3 | H3 | 90.0° | 180.0° |
H1 | C2 | C3 | H4 | 90.0° | 60.0° |
H2 | C2 | C3 | H3 | 90.0° | 60.0° |
H2 | C2 | C3 | H4 | 90.0° | 180.0° |
H5 | C4 | H6 | H7 | 90.0° | 120.0° |
H8 | C5 | H9 | H10 | 90.0° | 120.0° |