NLJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.46Å | |
O02 | C03 | sing | 1.36Å | 1.41Å | |
O11 | S10 | doub | 1.42Å | 1.44Å | |
C03 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
C03 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
N09 | C08 | sing | 1.40Å | 1.41Å | |
N09 | S10 | sing | 1.66Å | 1.59Å | |
N04 | C05 | sing | 1.32Å | 1.35Å | Aromatic |
C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
S10 | O12 | doub | 1.42Å | 1.44Å | |
S10 | C13 | sing | 1.76Å | 1.81Å | |
C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
C13 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | S17 | sing | 1.76Å | 1.76Å | |
O18 | S17 | doub | 1.42Å | 1.43Å | |
S17 | O19 | doub | 1.42Å | 1.43Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
S17 | O1 | sing | 1.52Å | 1.47Å | |
O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 118.2° | 117.0° |
O02 | C01 | H012 | 109.5° | 109.4° |
O02 | C01 | H013 | 109.5° | 109.4° |
O02 | C01 | H011 | 109.4° | 109.5° |
O02 | C03 | N04 | 120.0° | 119.7° |
O02 | C03 | C08 | 115.0° | 119.7° |
O11 | S10 | N09 | 109.9° | 106.4° |
O11 | S10 | O12 | 111.5° | 123.2° |
O11 | S10 | C13 | 110.0° | 106.4° |
N04 | C03 | C08 | 125.0° | 120.6° |
C03 | N04 | C05 | 119.9° | 121.7° |
C03 | C08 | N09 | 122.5° | 120.5° |
C03 | C08 | C07 | 115.8° | 119.0° |
C08 | N09 | S10 | 125.4° | 120.0° |
N09 | C08 | C07 | 121.6° | 120.5° |
C08 | N09 | H091 | 105.4° | 120.0° |
N09 | S10 | O12 | 110.3° | 106.4° |
N09 | S10 | C13 | 107.2° | 107.2° |
S10 | N09 | H091 | 105.4° | 120.0° |
N04 | C05 | C06 | 121.3° | 121.0° |
N04 | C05 | H051 | 119.4° | 119.5° |
C08 | C07 | C06 | 121.1° | 118.4° |
C08 | C07 | H071 | 119.4° | 120.8° |
O12 | S10 | C13 | 107.8° | 106.5° |
S10 | C13 | C14 | 122.6° | 120.0° |
S10 | C13 | C22 | 119.9° | 120.0° |
C05 | C06 | C07 | 116.8° | 119.4° |
C06 | C05 | H051 | 119.3° | 119.5° |
C05 | C06 | H061 | 121.6° | 120.4° |
C13 | C14 | C15 | 120.4° | 120.0° |
C14 | C13 | C22 | 117.5° | 120.0° |
C13 | C14 | H141 | 119.8° | 120.0° |
C14 | C15 | C16 | 121.6° | 120.1° |
C14 | C15 | H151 | 119.2° | 119.9° |
C15 | C14 | H141 | 119.8° | 120.0° |
C13 | C22 | C21 | 121.8° | 120.0° |
C13 | C22 | H221 | 119.1° | 120.0° |
C07 | C06 | H061 | 121.6° | 120.3° |
C06 | C07 | H071 | 119.5° | 120.8° |
C15 | C16 | C21 | 117.4° | 119.9° |
C15 | C16 | S17 | 122.7° | 120.1° |
C16 | C15 | H151 | 119.2° | 120.0° |
C22 | C21 | C16 | 121.3° | 120.1° |
C22 | C21 | H211 | 119.4° | 119.9° |
C21 | C22 | H221 | 119.1° | 120.1° |
C21 | C16 | S17 | 119.9° | 120.0° |
C16 | C21 | H211 | 119.3° | 120.0° |
C16 | S17 | O18 | 114.0° | 106.4° |
C16 | S17 | O19 | 112.2° | 106.4° |
C16 | S17 | O1 | 87.9° | 107.2° |
O18 | S17 | O19 | 109.0° | 123.1° |
O18 | S17 | O1 | 130.4° | 106.4° |
O19 | S17 | O1 | 101.6° | 106.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.4° |
S17 | O1 | H1 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | N04 | 5.5° | 0.0° |
C01 | O02 | C03 | C08 | 173.9° | 179.8° |
O02 | C01 | H012 | H013 | 120.0° | 120.0° |
O02 | C01 | H012 | H011 | 120.0° | 120.0° |
O02 | C01 | H013 | H011 | 120.0° | 119.9° |
O02 | C03 | N04 | C08 | 179.4° | 179.8° |
O02 | C03 | C08 | N09 | 0.6° | 0.3° |
O02 | C03 | N04 | C05 | 179.2° | 179.7° |
O02 | C03 | C08 | C07 | 179.7° | 179.7° |
C03 | O02 | C01 | H012 | 180.0° | 60.0° |
C03 | O02 | C01 | H013 | 60.0° | 180.0° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
O11 | S10 | N09 | C08 | 167.7° | 48.5° |
O11 | S10 | N09 | O12 | 123.4° | 132.9° |
O11 | S10 | N09 | C13 | 119.5° | 113.5° |
O11 | S10 | O12 | C13 | 120.8° | 123.0° |
O11 | S10 | C13 | C14 | 53.6° | 23.2° |
O11 | S10 | C13 | C22 | 127.9° | 156.5° |
O11 | S10 | N09 | H091 | 70.1° | 131.5° |
N04 | C03 | C08 | N09 | 179.9° | 180.0° |
N04 | C03 | C08 | C07 | 0.3° | 0.1° |
C03 | N04 | C05 | C06 | 0.6° | 0.0° |
C03 | N04 | C05 | H051 | 179.4° | 180.0° |
C03 | C08 | N09 | C07 | 179.8° | 180.0° |
C03 | C08 | N09 | S10 | 160.0° | 145.0° |
C08 | C03 | N04 | C05 | 0.2° | 0.0° |
C03 | C08 | C07 | C06 | 0.3° | 0.1° |
C03 | C08 | C07 | H071 | 179.7° | 179.9° |
C03 | C08 | N09 | H091 | 77.9° | 35.0° |
C08 | N09 | S10 | H091 | 122.1° | 180.0° |
C08 | N09 | S10 | O12 | 44.4° | 178.5° |
C08 | N09 | S10 | C13 | 72.8° | 65.0° |
N09 | C08 | C07 | C06 | 179.9° | 180.0° |
N09 | C08 | C07 | H071 | 0.1° | 0.1° |
S10 | N09 | C08 | C07 | 19.8° | 35.0° |
N09 | S10 | O12 | C13 | 116.8° | 114.1° |
N09 | S10 | C13 | C14 | 65.8° | 90.3° |
N09 | S10 | C13 | C22 | 112.7° | 90.1° |
N04 | C05 | C06 | H051 | 180.0° | 180.0° |
N04 | C05 | C06 | C07 | 0.6° | 0.0° |
N04 | C05 | C06 | H061 | 179.5° | 179.9° |
C08 | C07 | C06 | C05 | 0.1° | 0.0° |
C08 | C07 | C06 | H071 | 180.0° | 180.0° |
C08 | C07 | C06 | H061 | 179.9° | 180.0° |
C07 | C08 | N09 | H091 | 102.3° | 145.0° |
O12 | S10 | C13 | C14 | 175.4° | 156.2° |
O12 | S10 | C13 | C22 | 6.1° | 23.5° |
O12 | S10 | N09 | H091 | 166.5° | 1.5° |
S10 | C13 | C14 | C22 | 178.5° | 179.7° |
S10 | C13 | C14 | C15 | 179.4° | 179.6° |
S10 | C13 | C22 | C21 | 179.6° | 179.7° |
S10 | C13 | C22 | H221 | 0.4° | 0.3° |
S10 | C13 | C14 | H141 | 0.6° | 0.3° |
C13 | S10 | N09 | H091 | 49.4° | 115.0° |
C05 | C06 | C07 | H061 | 180.0° | 180.0° |
C05 | C06 | C07 | H071 | 179.9° | 179.9° |
C13 | C14 | C15 | H141 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.7° | 0.1° |
C14 | C13 | C22 | C21 | 1.1° | 0.0° |
C13 | C14 | C15 | H151 | 179.3° | 179.9° |
C14 | C13 | C22 | H221 | 178.9° | 180.0° |
C15 | C14 | C13 | C22 | 0.9° | 0.0° |
C14 | C15 | C16 | H151 | 180.0° | 179.8° |
C14 | C15 | C16 | C21 | 0.6° | 0.1° |
C14 | C15 | C16 | S17 | 179.1° | 179.9° |
C13 | C22 | C21 | H221 | 180.0° | 180.0° |
C13 | C22 | C21 | C16 | 1.1° | 0.0° |
C13 | C22 | C21 | H211 | 178.9° | 180.0° |
C22 | C13 | C14 | H141 | 179.1° | 179.9° |
C07 | C06 | C05 | H051 | 179.4° | 180.0° |
C15 | C16 | C21 | C22 | 0.8° | 0.1° |
C15 | C16 | C21 | S17 | 179.7° | 180.0° |
C15 | C16 | S17 | O18 | 37.2° | 156.4° |
C15 | C16 | S17 | O19 | 161.7° | 23.5° |
C15 | C16 | C21 | H211 | 179.2° | 179.9° |
C16 | C15 | C14 | H141 | 179.3° | 180.0° |
C15 | C16 | S17 | O1 | 96.7° | 90.0° |
C22 | C21 | C16 | H211 | 180.0° | 180.0° |
C22 | C21 | C16 | S17 | 178.9° | 179.9° |
C21 | C16 | S17 | O18 | 143.1° | 23.5° |
C21 | C16 | S17 | O19 | 18.7° | 156.4° |
C21 | C16 | C15 | H151 | 179.4° | 180.0° |
C16 | C21 | C22 | H221 | 178.9° | 180.0° |
C21 | C16 | S17 | O1 | 82.9° | 90.1° |
C16 | S17 | O18 | O19 | 126.2° | 122.9° |
C16 | S17 | O18 | O1 | 109.0° | 114.1° |
C16 | S17 | O19 | O1 | 92.4° | 114.1° |
S17 | C16 | C15 | H151 | 0.9° | 0.1° |
S17 | C16 | C21 | H211 | 1.1° | 0.0° |
C16 | S17 | O1 | H1 | 112.2° | 180.0° |
O18 | S17 | O19 | O1 | 140.4° | 123.0° |
O18 | S17 | O1 | H1 | 127.6° | 66.4° |
O19 | S17 | O1 | H1 | 0.0° | 66.5° |
H151 | C15 | C14 | H141 | 0.7° | 0.2° |
H211 | C21 | C22 | H221 | 1.1° | 0.0° |
H012 | C01 | H013 | H011 | 120.0° | 120.1° |
H051 | C05 | C06 | H061 | 0.5° | 0.0° |
H061 | C06 | C07 | H071 | 0.1° | 0.0° |