LCB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O13 | S11 | doub | 1.42Å | 1.47Å | |
O14 | S11 | doub | 1.42Å | 1.46Å | |
S11 | N12 | sing | 1.66Å | 1.71Å | |
S11 | C10 | sing | 1.76Å | 1.81Å | |
C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | N06 | sing | 1.40Å | 1.46Å | |
N06 | C05 | sing | 1.39Å | 1.46Å | |
C05 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
C05 | N04 | sing | 1.33Å | 1.34Å | Aromatic |
N17 | C18 | sing | 1.33Å | 1.36Å | Aromatic |
N04 | C03 | doub | 1.32Å | 1.33Å | Aromatic |
C18 | N19 | sing | 1.35Å | 1.36Å | Aromatic |
C18 | C22 | doub | 1.41Å | 1.37Å | Aromatic |
C03 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
C03 | C02 | sing | 1.51Å | 1.53Å | |
N19 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
C22 | N21 | sing | 1.38Å | 1.36Å | Aromatic |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C20 | N21 | sing | 1.35Å | 1.33Å | Aromatic |
C20 | H1 | sing | 1.08Å | 1.08Å | |
C16 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C09 | H10 | sing | 1.08Å | 1.08Å | |
N06 | H11 | sing | 0.97Å | 1.00Å | |
N12 | H12 | sing | 0.97Å | 1.00Å | |
N12 | H13 | sing | 0.97Å | 1.00Å | |
N21 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | S11 | O14 | 101.0° | 123.1° |
O13 | S11 | N12 | 111.2° | 106.4° |
O13 | S11 | C10 | 111.2° | 106.4° |
O14 | S11 | N12 | 111.3° | 106.4° |
O14 | S11 | C10 | 111.3° | 106.4° |
N12 | S11 | C10 | 110.4° | 107.2° |
S11 | N12 | H12 | 109.5° | 120.0° |
S11 | N12 | H13 | 109.5° | 120.0° |
S11 | C10 | C09 | 119.6° | 119.9° |
S11 | C10 | C15 | 120.4° | 119.9° |
C10 | C09 | C08 | 120.0° | 120.1° |
C09 | C10 | C15 | 120.0° | 120.2° |
C10 | C09 | H10 | 120.0° | 119.9° |
C09 | C08 | C07 | 120.4° | 119.9° |
C09 | C08 | H9 | 119.8° | 120.1° |
C08 | C09 | H10 | 120.0° | 120.0° |
C10 | C15 | C16 | 119.8° | 120.0° |
C10 | C15 | H3 | 120.1° | 119.9° |
C08 | C07 | C16 | 119.4° | 119.8° |
C08 | C07 | N06 | 117.6° | 120.1° |
C07 | C08 | H9 | 119.8° | 120.0° |
C15 | C16 | C07 | 120.4° | 120.0° |
C15 | C16 | H2 | 119.8° | 120.0° |
C16 | C15 | H3 | 120.1° | 120.0° |
C16 | C07 | N06 | 123.0° | 120.1° |
C07 | C16 | H2 | 119.8° | 120.0° |
C07 | N06 | C05 | 127.5° | 120.0° |
C07 | N06 | H11 | 116.2° | 120.0° |
N06 | C05 | N17 | 115.9° | 118.9° |
N06 | C05 | N04 | 122.9° | 118.9° |
C05 | N06 | H11 | 116.3° | 120.0° |
N17 | C05 | N04 | 121.1° | 122.3° |
C05 | N17 | C18 | 121.4° | 120.3° |
C05 | N04 | C03 | 120.7° | 121.1° |
N17 | C18 | N19 | 134.0° | 134.5° |
N17 | C18 | C22 | 119.0° | 118.7° |
N04 | C03 | C22 | 119.2° | 118.8° |
N04 | C03 | C02 | 121.5° | 120.6° |
N19 | C18 | C22 | 107.1° | 106.8° |
C18 | N19 | C20 | 108.2° | 109.8° |
C18 | C22 | C03 | 118.6° | 118.8° |
C18 | C22 | N21 | 107.0° | 106.0° |
C22 | C03 | C02 | 119.3° | 120.6° |
C03 | C22 | N21 | 134.4° | 135.2° |
C03 | C02 | C01 | 113.3° | 109.5° |
C03 | C02 | H7 | 108.5° | 109.4° |
C03 | C02 | H8 | 108.5° | 109.5° |
N19 | C20 | N21 | 109.6° | 110.3° |
N19 | C20 | H1 | 125.2° | 124.9° |
C22 | N21 | C20 | 108.1° | 107.1° |
C22 | N21 | H15 | 126.0° | 126.4° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.5° |
C01 | C02 | H7 | 108.5° | 109.5° |
C01 | C02 | H8 | 108.5° | 109.4° |
N21 | C20 | H1 | 125.2° | 124.9° |
C20 | N21 | H15 | 126.0° | 126.5° |
H4 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H6 | 109.5° | 109.5° |
H7 | C02 | H8 | 109.5° | 109.5° |
H12 | N12 | H13 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | S11 | O14 | N12 | 118.2° | 123.0° |
O13 | S11 | O14 | C10 | 118.1° | 122.9° |
O13 | S11 | N12 | C10 | 123.9° | 113.5° |
O13 | S11 | C10 | C09 | 47.1° | 23.5° |
O13 | S11 | C10 | C15 | 132.6° | 156.5° |
O13 | S11 | N12 | H12 | 180.0° | 156.4° |
O13 | S11 | N12 | H13 | 60.0° | 23.5° |
O14 | S11 | N12 | C10 | 124.2° | 113.5° |
O14 | S11 | C10 | C09 | 64.7° | 156.4° |
O14 | S11 | C10 | C15 | 115.6° | 23.6° |
O14 | S11 | N12 | H12 | 68.1° | 23.5° |
O14 | S11 | N12 | H13 | 51.9° | 156.4° |
N12 | S11 | C10 | C09 | 171.0° | 90.0° |
N12 | S11 | C10 | C15 | 8.6° | 90.0° |
S11 | N12 | H12 | H13 | 120.0° | 179.9° |
S11 | C10 | C09 | C15 | 179.7° | 180.0° |
S11 | C10 | C09 | C08 | 179.9° | 179.8° |
S11 | C10 | C15 | C16 | 179.8° | 180.0° |
S11 | C10 | C15 | H3 | 0.2° | 0.0° |
S11 | C10 | C09 | H10 | 0.1° | 0.0° |
C10 | S11 | N12 | H12 | 56.1° | 90.1° |
C10 | S11 | N12 | H13 | 176.1° | 90.0° |
C10 | C09 | C08 | H10 | 180.0° | 179.8° |
C10 | C09 | C08 | C07 | 0.1° | 0.3° |
C09 | C10 | C15 | C16 | 0.1° | 0.0° |
C09 | C10 | C15 | H3 | 179.9° | 180.0° |
C10 | C09 | C08 | H9 | 180.0° | 179.7° |
C08 | C09 | C10 | C15 | 0.2° | 0.3° |
C09 | C08 | C07 | H9 | 180.0° | 180.0° |
C09 | C08 | C07 | C16 | 0.2° | 0.0° |
C09 | C08 | C07 | N06 | 179.8° | 180.0° |
C10 | C15 | C16 | H3 | 180.0° | 180.0° |
C10 | C15 | C16 | C07 | 0.1° | 0.3° |
C10 | C15 | C16 | H2 | 179.8° | 180.0° |
C15 | C10 | C09 | H10 | 179.8° | 180.0° |
C08 | C07 | C16 | C15 | 0.3° | 0.3° |
C08 | C07 | C16 | N06 | 179.6° | 180.0° |
C08 | C07 | N06 | C05 | 171.5° | 146.5° |
C08 | C07 | C16 | H2 | 179.7° | 180.0° |
C07 | C08 | C09 | H10 | 179.9° | 180.0° |
C08 | C07 | N06 | H11 | 8.5° | 33.5° |
C15 | C16 | C07 | H2 | 180.0° | 179.7° |
C15 | C16 | C07 | N06 | 179.9° | 179.7° |
C16 | C07 | N06 | C05 | 8.9° | 33.5° |
C07 | C16 | C15 | H3 | 179.8° | 179.7° |
C16 | C07 | C08 | H9 | 179.8° | 180.0° |
C16 | C07 | N06 | H11 | 171.0° | 146.5° |
C07 | N06 | C05 | H11 | 180.0° | 180.0° |
C07 | N06 | C05 | N17 | 170.8° | 5.6° |
C07 | N06 | C05 | N04 | 9.3° | 174.9° |
N06 | C07 | C16 | H2 | 0.1° | 0.0° |
N06 | C07 | C08 | H9 | 0.2° | 0.0° |
N06 | C05 | N17 | N04 | 179.9° | 179.6° |
N06 | C05 | N17 | C18 | 180.0° | 180.0° |
N06 | C05 | N04 | C03 | 179.9° | 180.0° |
N17 | C05 | N04 | C03 | 0.0° | 0.4° |
C05 | N17 | C18 | N19 | 179.8° | 179.8° |
C05 | N17 | C18 | C22 | 0.0° | 0.1° |
N17 | C05 | N06 | H11 | 9.2° | 174.4° |
N04 | C05 | N17 | C18 | 0.0° | 0.5° |
C05 | N04 | C03 | C22 | 0.1° | 0.1° |
C05 | N04 | C03 | C02 | 179.8° | 180.0° |
N04 | C05 | N06 | H11 | 170.7° | 5.2° |
N17 | C18 | N19 | C22 | 179.8° | 180.0° |
N17 | C18 | C22 | C03 | 0.1° | 0.2° |
N17 | C18 | N19 | C20 | 180.0° | 180.0° |
N17 | C18 | C22 | N21 | 180.0° | 180.0° |
N04 | C03 | C22 | C18 | 0.2° | 0.2° |
N04 | C03 | C22 | C02 | 179.7° | 179.9° |
N04 | C03 | C22 | N21 | 180.0° | 180.0° |
N04 | C03 | C02 | C01 | 24.4° | 89.9° |
N04 | C03 | C02 | H7 | 96.2° | 150.1° |
N04 | C03 | C02 | H8 | 144.9° | 30.0° |
N19 | C18 | C22 | C03 | 180.0° | 179.8° |
N19 | C18 | C22 | N21 | 0.1° | 0.0° |
C18 | N19 | C20 | N21 | 0.1° | 0.0° |
C18 | N19 | C20 | H1 | 179.9° | 180.0° |
C18 | C22 | C03 | N21 | 179.9° | 179.8° |
C18 | C22 | C03 | C02 | 179.9° | 179.7° |
C22 | C18 | N19 | C20 | 0.1° | 0.0° |
C18 | C22 | N21 | C20 | 0.1° | 0.0° |
C18 | C22 | N21 | H15 | 179.9° | 180.0° |
C22 | C03 | C02 | C01 | 155.9° | 90.0° |
C03 | C22 | N21 | C20 | 180.0° | 179.8° |
C22 | C03 | C02 | H7 | 83.5° | 30.0° |
C22 | C03 | C02 | H8 | 35.4° | 150.0° |
C03 | C22 | N21 | H15 | 0.0° | 0.2° |
C02 | C03 | C22 | N21 | 0.3° | 0.1° |
C03 | C02 | C01 | H7 | 120.5° | 120.0° |
C03 | C02 | C01 | H8 | 120.5° | 120.0° |
C03 | C02 | C01 | H4 | 180.0° | 60.0° |
C03 | C02 | C01 | H5 | 60.0° | 60.0° |
C03 | C02 | C01 | H6 | 60.0° | 179.9° |
C03 | C02 | H7 | H8 | 118.2° | 120.0° |
N19 | C20 | N21 | C22 | 0.0° | 0.0° |
N19 | C20 | N21 | H1 | 180.0° | 180.0° |
N19 | C20 | N21 | H15 | 180.0° | 180.0° |
C22 | N21 | C20 | H15 | 180.0° | 179.9° |
C22 | N21 | C20 | H1 | 180.0° | 180.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H6 | 120.0° | 120.1° |
C01 | C02 | H7 | H8 | 118.3° | 120.0° |
H1 | C20 | N21 | H15 | 0.0° | 0.0° |
H2 | C16 | C15 | H3 | 0.2° | 0.1° |
H4 | C01 | H5 | H6 | 120.0° | 120.0° |
H4 | C01 | C02 | H7 | 59.5° | 60.0° |
H4 | C01 | C02 | H8 | 59.5° | 180.0° |
H5 | C01 | C02 | H7 | 179.5° | 180.0° |
H5 | C01 | C02 | H8 | 60.6° | 60.0° |
H6 | C01 | C02 | H7 | 60.5° | 60.0° |
H6 | C01 | C02 | H8 | 179.5° | 60.1° |
H9 | C08 | C09 | H10 | 0.1° | 0.1° |