L70
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C02 | S01 | sing | 1.81Å | 1.82Å | |
C03 | N04 | sing | 1.46Å | 1.46Å | |
N04 | C05 | sing | 1.35Å | 1.45Å | |
O23 | C05 | doub | 1.21Å | 1.19Å | |
C05 | C06 | sing | 1.51Å | 1.58Å | |
C08 | C07 | sing | 1.53Å | 1.48Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C07 | C06 | sing | 1.53Å | 1.49Å | |
C06 | C22 | sing | 1.53Å | 1.55Å | |
C22 | N10 | sing | 1.47Å | 1.53Å | |
C09 | N10 | sing | 1.47Å | 1.50Å | |
N10 | C11 | sing | 1.35Å | 1.47Å | |
N14 | C13 | sing | 1.39Å | 1.45Å | |
C11 | O21 | doub | 1.22Å | 1.20Å | |
C11 | C12 | sing | 1.47Å | 1.53Å | |
C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
CL16 | C15 | sing | 1.74Å | 1.78Å | |
C12 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | CL19 | sing | 1.74Å | 1.79Å | |
C17 | H171 | 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 | H022 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | 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 | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
N14 | H142 | sing | 0.97Å | 1.00Å | |
S01 | S1 | sing | 2.05Å | 32.35Å | |
S1 | C2 | sing | 1.81Å | 0.00Å | |
C2 | C3 | sing | 1.53Å | 0.00Å | |
C3 | N1 | sing | 1.47Å | 0.00Å | |
N1 | C5 | sing | 1.47Å | 0.00Å | |
N1 | C6 | 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 | |
C5 | H5 | sing | 1.09Å | 0.00Å | |
C5 | H6 | sing | 1.09Å | 0.00Å | |
C5 | H7 | sing | 1.09Å | 0.00Å | |
C6 | H8 | sing | 1.09Å | 0.00Å | |
C6 | H9 | sing | 1.09Å | 0.00Å | |
C6 | H10 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C02 | S01 | 110.4° | 109.5° |
C02 | C03 | N04 | 114.4° | 109.5° |
C03 | C02 | H022 | 109.2° | 109.5° |
C03 | C02 | H021 | 109.2° | 109.5° |
C02 | C03 | H031 | 108.3° | 109.4° |
C02 | C03 | H032 | 108.2° | 109.4° |
S01 | C02 | H022 | 109.2° | 109.5° |
S01 | C02 | H021 | 109.2° | 109.4° |
C02 | S01 | S1 | 100.5° | 103.0° |
C03 | N04 | C05 | 121.9° | 120.0° |
N04 | C03 | H031 | 108.2° | 109.5° |
N04 | C03 | H032 | 108.2° | 109.5° |
C03 | N04 | H041 | 119.0° | 120.0° |
N04 | C05 | O23 | 120.3° | 120.0° |
N04 | C05 | C06 | 120.8° | 120.0° |
C05 | N04 | H041 | 119.0° | 120.0° |
O23 | C05 | C06 | 118.8° | 120.0° |
C05 | C06 | C07 | 98.5° | 109.5° |
C05 | C06 | C22 | 123.7° | 109.5° |
C05 | C06 | H061 | 107.1° | 109.5° |
C07 | C08 | C09 | 104.7° | 109.3° |
C08 | C07 | C06 | 110.1° | 109.6° |
C08 | C07 | H071 | 109.3° | 109.4° |
C08 | C07 | H072 | 109.3° | 109.5° |
C07 | C08 | H081 | 110.7° | 109.5° |
C07 | C08 | H082 | 110.7° | 109.5° |
C08 | C09 | N10 | 111.3° | 108.7° |
C09 | C08 | H081 | 110.7° | 109.5° |
C09 | C08 | H082 | 110.7° | 109.4° |
C08 | C09 | H091 | 109.0° | 109.5° |
C08 | C09 | H092 | 109.0° | 109.6° |
C07 | C06 | C22 | 111.1° | 109.3° |
C07 | C06 | H061 | 108.1° | 109.5° |
C06 | C07 | H071 | 109.3° | 109.5° |
C06 | C07 | H072 | 109.3° | 109.5° |
C06 | C22 | N10 | 110.8° | 108.8° |
C06 | C22 | H221 | 109.1° | 109.6° |
C06 | C22 | H222 | 109.1° | 109.8° |
C22 | C06 | H061 | 107.4° | 109.5° |
C22 | N10 | C09 | 111.3° | 118.8° |
C22 | N10 | C11 | 135.5° | 120.6° |
N10 | C22 | H221 | 109.1° | 109.6° |
N10 | C22 | H222 | 109.1° | 109.6° |
C09 | N10 | C11 | 113.1° | 120.6° |
N10 | C09 | H091 | 109.0° | 109.6° |
N10 | C09 | H092 | 109.0° | 109.6° |
N10 | C11 | O21 | 116.5° | 120.0° |
N10 | C11 | C12 | 129.8° | 120.0° |
N14 | C13 | C12 | 118.2° | 120.1° |
N14 | C13 | C15 | 122.0° | 120.2° |
C13 | N14 | H141 | 109.5° | 120.0° |
C13 | N14 | H142 | 109.5° | 120.0° |
O21 | C11 | C12 | 113.6° | 120.0° |
C11 | C12 | C13 | 119.4° | 120.2° |
C11 | C12 | C20 | 119.9° | 120.2° |
C12 | C13 | C15 | 119.8° | 119.7° |
C13 | C12 | C20 | 120.5° | 119.6° |
C13 | C15 | CL16 | 119.3° | 119.9° |
C13 | C15 | C17 | 119.7° | 120.1° |
CL16 | C15 | C17 | 121.0° | 120.0° |
C12 | C20 | C18 | 119.7° | 119.9° |
C12 | C20 | H201 | 120.1° | 120.0° |
C15 | C17 | C18 | 120.2° | 120.4° |
C15 | C17 | H171 | 119.9° | 119.8° |
C20 | C18 | C17 | 120.1° | 120.3° |
C20 | C18 | CL19 | 117.6° | 119.8° |
C18 | C20 | H201 | 120.1° | 120.0° |
C17 | C18 | CL19 | 122.3° | 119.9° |
C18 | C17 | H171 | 119.9° | 119.8° |
H221 | C22 | H222 | 109.5° | 109.6° |
H022 | C02 | H021 | 109.5° | 109.4° |
H031 | C03 | H032 | 109.4° | 109.5° |
H071 | C07 | H072 | 109.5° | 109.4° |
H081 | C08 | H082 | 109.4° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.8° |
H141 | N14 | H142 | 109.5° | 120.0° |
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° | 109.5° |
C2 | C3 | H3 | 90.0° | 109.5° |
C2 | C3 | H4 | 90.0° | 109.5° |
C3 | N1 | C5 | 90.0° | 111.0° |
C3 | N1 | C6 | 90.0° | 111.0° |
N1 | C3 | H3 | 90.0° | 109.5° |
N1 | C3 | H4 | 90.0° | 109.5° |
C5 | N1 | C6 | 90.0° | 111.0° |
N1 | C5 | H5 | 90.0° | 109.4° |
N1 | C5 | H6 | 90.0° | 109.4° |
N1 | C5 | H7 | 90.0° | 109.5° |
N1 | C6 | H8 | 90.0° | 109.5° |
N1 | C6 | H9 | 90.0° | 109.5° |
N1 | C6 | H10 | 90.0° | 109.4° |
H1 | C2 | H2 | 90.0° | 109.4° |
H3 | C3 | H4 | 90.0° | 109.4° |
H5 | C5 | H6 | 90.0° | 109.5° |
H5 | C5 | H7 | 90.0° | 109.5° |
H6 | C5 | H7 | 90.0° | 109.5° |
H8 | C6 | H9 | 90.0° | 109.5° |
H8 | C6 | H10 | 90.0° | 109.5° |
H9 | C6 | H10 | 90.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C02 | S01 | H022 | 120.2° | 120.0° |
C03 | C02 | S01 | H021 | 120.1° | 120.0° |
C02 | C03 | N04 | H031 | 120.7° | 120.0° |
C02 | C03 | N04 | H032 | 120.7° | 120.0° |
C02 | C03 | N04 | C05 | 48.1° | 180.0° |
C03 | C02 | H022 | H021 | 119.5° | 120.0° |
C02 | C03 | H031 | H032 | 117.8° | 119.9° |
C02 | C03 | N04 | H041 | 131.9° | 0.0° |
C03 | C02 | S01 | S1 | 4.0° | 70.0° |
S01 | C02 | C03 | N04 | 49.5° | 180.0° |
S01 | C02 | H022 | H021 | 119.6° | 119.9° |
S01 | C02 | C03 | H031 | 170.2° | 60.0° |
S01 | C02 | C03 | H032 | 71.2° | 60.0° |
C02 | S01 | S1 | C2 | 90.0° | 85.0° |
C03 | N04 | C05 | H041 | 180.0° | 180.0° |
C03 | N04 | C05 | O23 | 2.7° | 0.1° |
C03 | N04 | C05 | C06 | 179.0° | 180.0° |
N04 | C03 | C02 | H022 | 169.7° | 60.0° |
N04 | C03 | C02 | H021 | 70.6° | 60.0° |
N04 | C03 | H031 | H032 | 117.7° | 120.0° |
N04 | C05 | O23 | C06 | 176.5° | 179.9° |
N04 | C05 | C06 | C07 | 74.7° | 179.9° |
N04 | C05 | C06 | C22 | 47.8° | 60.0° |
C05 | N04 | C03 | H031 | 72.6° | 60.0° |
C05 | N04 | C03 | H032 | 168.8° | 60.0° |
N04 | C05 | C06 | H061 | 173.3° | 60.1° |
O23 | C05 | C06 | C07 | 101.8° | 0.2° |
O23 | C05 | C06 | C22 | 135.8° | 120.1° |
O23 | C05 | C06 | H061 | 10.3° | 119.9° |
O23 | C05 | N04 | H041 | 177.3° | 179.9° |
C05 | C06 | C07 | C08 | 110.8° | 178.7° |
C05 | C06 | C07 | C22 | 131.2° | 120.0° |
C05 | C06 | C07 | H061 | 111.2° | 120.0° |
C05 | C06 | C22 | H061 | 125.4° | 120.1° |
C05 | C06 | C22 | N10 | 158.1° | 174.6° |
C05 | C06 | C22 | H221 | 37.9° | 54.8° |
C05 | C06 | C22 | H222 | 81.7° | 65.5° |
C05 | C06 | C07 | H071 | 9.3° | 58.7° |
C05 | C06 | C07 | H072 | 129.1° | 61.3° |
C06 | C05 | N04 | H041 | 0.9° | 0.0° |
C07 | C08 | C09 | H081 | 119.3° | 120.0° |
C07 | C08 | C09 | H082 | 119.3° | 120.0° |
C08 | C07 | C06 | H071 | 120.1° | 120.0° |
C08 | C07 | C06 | H072 | 120.1° | 120.0° |
C08 | C07 | C06 | C22 | 20.4° | 61.4° |
C07 | C08 | C09 | N10 | 59.9° | 54.7° |
C08 | C07 | C06 | H061 | 138.0° | 58.6° |
C08 | C07 | H071 | H072 | 119.7° | 120.0° |
C07 | C08 | H081 | H082 | 122.2° | 120.2° |
C07 | C08 | C09 | H091 | 60.4° | 174.4° |
C07 | C08 | C09 | H092 | 179.9° | 65.1° |
C09 | C08 | C07 | C06 | 72.3° | 61.4° |
C08 | C09 | N10 | C22 | 1.7° | 53.6° |
C08 | C09 | N10 | H091 | 120.3° | 119.7° |
C08 | C09 | N10 | H092 | 120.3° | 119.8° |
C08 | C09 | N10 | C11 | 179.9° | 126.4° |
C09 | C08 | C07 | H071 | 167.6° | 178.6° |
C09 | C08 | C07 | H072 | 47.8° | 58.7° |
C09 | C08 | H081 | H082 | 122.2° | 120.0° |
C08 | C09 | H091 | H092 | 119.1° | 120.4° |
C07 | C06 | C22 | H061 | 118.0° | 120.0° |
C07 | C06 | C22 | N10 | 41.4° | 54.6° |
C07 | C06 | C22 | H221 | 78.7° | 65.2° |
C07 | C06 | C22 | H222 | 161.6° | 174.5° |
C06 | C07 | H071 | H072 | 119.7° | 120.0° |
C06 | C07 | C08 | H081 | 168.4° | 58.6° |
C06 | C07 | C08 | H082 | 46.9° | 178.7° |
C06 | C22 | N10 | H221 | 120.2° | 119.7° |
C06 | C22 | N10 | H222 | 120.2° | 120.0° |
C06 | C22 | N10 | C09 | 52.9° | 53.6° |
C06 | C22 | N10 | C11 | 129.2° | 126.4° |
C06 | C22 | H221 | H222 | 119.4° | 120.5° |
C22 | C06 | C07 | H071 | 140.5° | 178.6° |
C22 | C06 | C07 | H072 | 99.7° | 58.7° |
C22 | N10 | C09 | C11 | 178.4° | 180.0° |
C22 | N10 | C11 | O21 | 177.0° | 5.7° |
C22 | N10 | C11 | C12 | 0.6° | 174.3° |
N10 | C22 | H221 | H222 | 119.4° | 120.3° |
N10 | C22 | C06 | H061 | 76.6° | 65.4° |
C22 | N10 | C09 | H091 | 122.0° | 173.3° |
C22 | N10 | C09 | H092 | 118.5° | 66.2° |
C09 | N10 | C11 | O21 | 0.9° | 174.3° |
C09 | N10 | C11 | C12 | 177.2° | 5.7° |
C09 | N10 | C22 | H221 | 67.3° | 66.1° |
C09 | N10 | C22 | H222 | 173.1° | 173.6° |
N10 | C09 | C08 | H081 | 179.1° | 65.3° |
N10 | C09 | C08 | H082 | 59.4° | 174.6° |
N10 | C09 | H091 | H092 | 119.2° | 120.4° |
N10 | C11 | O21 | C12 | 177.0° | 179.9° |
N10 | C11 | C12 | C13 | 55.6° | 125.7° |
N10 | C11 | C12 | C20 | 127.7° | 54.1° |
C11 | N10 | C22 | H221 | 110.6° | 113.8° |
C11 | N10 | C22 | H222 | 9.0° | 6.4° |
C11 | N10 | C09 | H091 | 59.6° | 6.7° |
C11 | N10 | C09 | H092 | 59.9° | 113.8° |
N14 | C13 | C12 | C11 | 2.9° | 0.2° |
N14 | C13 | C12 | C15 | 179.2° | 180.0° |
N14 | C13 | C15 | CL16 | 0.2° | 0.0° |
N14 | C13 | C12 | C20 | 179.6° | 180.0° |
N14 | C13 | C15 | C17 | 179.9° | 180.0° |
C13 | N14 | H141 | H142 | 120.0° | 180.0° |
O21 | C11 | C12 | C13 | 120.8° | 54.3° |
O21 | C11 | C12 | C20 | 55.9° | 125.9° |
C11 | C12 | C13 | C20 | 176.7° | 179.8° |
C11 | C12 | C13 | C15 | 177.8° | 179.7° |
C11 | C12 | C20 | C18 | 177.2° | 179.8° |
C11 | C12 | C20 | H201 | 2.8° | 0.2° |
C12 | C13 | C15 | CL16 | 179.5° | 180.0° |
C12 | C13 | C15 | C17 | 0.7° | 0.0° |
C13 | C12 | C20 | C18 | 0.5° | 0.0° |
C13 | C12 | C20 | H201 | 179.5° | 180.0° |
C12 | C13 | N14 | H141 | 180.0° | 5.0° |
C12 | C13 | N14 | H142 | 60.0° | 175.0° |
C13 | C15 | CL16 | C17 | 179.8° | 180.0° |
C15 | C13 | C12 | C20 | 1.2° | 0.0° |
C13 | C15 | C17 | C18 | 0.3° | 0.0° |
C13 | C15 | C17 | H171 | 179.7° | 180.0° |
C15 | C13 | N14 | H141 | 0.8° | 174.9° |
C15 | C13 | N14 | H142 | 120.8° | 5.1° |
CL16 | C15 | C17 | C18 | 179.5° | 180.0° |
CL16 | C15 | C17 | H171 | 0.5° | 0.0° |
C12 | C20 | C18 | H201 | 180.0° | 180.0° |
C12 | C20 | C18 | C17 | 0.6° | 0.0° |
C12 | C20 | C18 | CL19 | 180.0° | 179.9° |
C15 | C17 | C18 | C20 | 1.0° | 0.0° |
C15 | C17 | C18 | H171 | 180.0° | 180.0° |
C15 | C17 | C18 | CL19 | 179.6° | 179.9° |
C20 | C18 | C17 | CL19 | 179.4° | 180.0° |
C20 | C18 | C17 | H171 | 179.0° | 180.0° |
C17 | C18 | C20 | H201 | 179.4° | 180.0° |
CL19 | C18 | C17 | H171 | 0.4° | 0.0° |
CL19 | C18 | C20 | H201 | 0.0° | 0.1° |
H221 | C22 | C06 | H061 | 163.2° | 174.9° |
H222 | C22 | C06 | H061 | 43.6° | 54.5° |
H022 | C02 | C03 | H031 | 69.6° | 60.1° |
H022 | C02 | C03 | H032 | 48.9° | 180.0° |
H022 | C02 | S01 | S1 | 116.2° | 50.0° |
H021 | C02 | C03 | H031 | 50.1° | 179.9° |
H021 | C02 | C03 | H032 | 168.6° | 60.0° |
H021 | C02 | S01 | S1 | 124.1° | 170.0° |
H031 | C03 | N04 | H041 | 107.3° | 120.0° |
H032 | C03 | N04 | H041 | 11.2° | 120.0° |
H061 | C06 | C07 | H071 | 101.9° | 61.4° |
H061 | C06 | C07 | H072 | 17.9° | 178.7° |
H071 | C07 | C08 | H081 | 48.3° | 61.4° |
H071 | C07 | C08 | H082 | 73.2° | 58.7° |
H072 | C07 | C08 | H081 | 71.5° | 178.6° |
H072 | C07 | C08 | H082 | 167.0° | 61.2° |
H081 | C08 | C09 | H091 | 58.9° | 54.4° |
H081 | C08 | C09 | H092 | 60.6° | 174.9° |
H082 | C08 | C09 | H091 | 179.7° | 65.7° |
H082 | C08 | C09 | H092 | 60.9° | 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 | C5 | 90.0° | 66.0° |
C2 | C3 | N1 | C6 | 90.0° | 170.0° |
C3 | C2 | H1 | H2 | 90.0° | 120.0° |
C2 | C3 | H3 | H4 | 90.0° | 120.0° |
C3 | N1 | C5 | C6 | 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 | C5 | H5 | 90.0° | 60.0° |
C3 | N1 | C5 | H6 | 90.0° | 180.0° |
C3 | N1 | C5 | H7 | 90.0° | 60.0° |
C3 | N1 | C6 | H8 | 90.0° | 60.0° |
C3 | N1 | C6 | H9 | 90.0° | 180.0° |
C3 | N1 | C6 | H10 | 90.0° | 60.0° |
C5 | N1 | C3 | H3 | 90.0° | 54.0° |
C5 | N1 | C3 | H4 | 90.0° | 174.0° |
N1 | C5 | H5 | H6 | 90.0° | 119.9° |
N1 | C5 | H5 | H7 | 90.0° | 120.0° |
N1 | C5 | H6 | H7 | 90.0° | 120.0° |
C5 | N1 | C6 | H8 | 90.0° | 176.0° |
C5 | N1 | C6 | H9 | 90.0° | 56.0° |
C5 | N1 | C6 | H10 | 90.0° | 64.0° |
C6 | N1 | C3 | H3 | 90.0° | 70.0° |
C6 | N1 | C3 | H4 | 90.0° | 50.0° |
C6 | N1 | C5 | H5 | 90.0° | 64.0° |
C6 | N1 | C5 | H6 | 90.0° | 56.0° |
C6 | N1 | C5 | H7 | 90.0° | 176.0° |
N1 | C6 | H8 | H9 | 90.0° | 120.1° |
N1 | C6 | H8 | H10 | 90.0° | 120.0° |
N1 | C6 | 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 | C5 | H6 | H7 | 90.0° | 120.1° |
H8 | C6 | H9 | H10 | 90.0° | 120.0° |