PZJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | sing | 1.54Å | 1.43Å | |
C13 | O14 | sing | 1.43Å | 1.41Å | |
C15 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | N03 | sing | 1.40Å | 1.50Å | |
C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | CL21 | sing | 1.74Å | 1.79Å | |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C01 | N06 | sing | 1.47Å | 1.38Å | |
C02 | N03 | sing | 1.47Å | 1.45Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
C04 | N03 | sing | 1.47Å | 1.46Å | |
C05 | N06 | sing | 1.47Å | 1.39Å | |
C07 | C08 | sing | 1.55Å | 1.65Å | |
C07 | N06 | sing | 1.47Å | 1.30Å | |
C08 | S09 | sing | 1.84Å | 1.54Å | |
C12 | S09 | sing | 1.83Å | 1.80Å | |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
O10 | S09 | doub | 1.42Å | 1.46Å | |
O11 | S09 | doub | 1.42Å | 1.46Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
O14 | H22 | sing | 0.97Å | 0.95Å | |
C13 | C07 | sing | 1.53Å | 1.79Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | O14 | 110.3° | 108.9° |
C13 | C12 | S09 | 105.3° | 105.3° |
C12 | C13 | H1 | 112.1° | 108.9° |
C13 | C12 | H16 | 110.5° | 110.3° |
C13 | C12 | H17 | 110.5° | 110.3° |
C12 | C13 | C07 | 102.9° | 112.3° |
O14 | C13 | H1 | 112.4° | 108.9° |
C13 | O14 | H22 | 109.5° | 114.0° |
O14 | C13 | C07 | 111.3° | 108.9° |
C20 | C15 | C16 | 118.8° | 119.8° |
C20 | C15 | N03 | 121.7° | 120.1° |
C15 | C20 | C19 | 121.0° | 119.9° |
C15 | C20 | CL21 | 120.1° | 120.0° |
C16 | C15 | N03 | 119.6° | 120.1° |
C15 | C16 | C17 | 120.4° | 119.9° |
C15 | C16 | H18 | 119.8° | 120.1° |
C15 | N03 | C02 | 123.9° | 111.0° |
C15 | N03 | C04 | 123.7° | 111.0° |
C16 | C17 | C18 | 120.6° | 120.1° |
C16 | C17 | H3 | 119.7° | 119.9° |
C17 | C16 | H18 | 119.8° | 120.0° |
C17 | C18 | C19 | 119.3° | 120.1° |
C18 | C17 | H3 | 119.7° | 119.9° |
C17 | C18 | H19 | 120.4° | 119.9° |
C19 | C20 | CL21 | 118.8° | 120.1° |
C20 | C19 | C18 | 119.9° | 120.1° |
C20 | C19 | H20 | 120.1° | 120.0° |
C02 | C01 | N06 | 114.0° | 109.4° |
C01 | C02 | N03 | 110.3° | 109.3° |
C02 | C01 | H4 | 108.3° | 109.4° |
C02 | C01 | H5 | 108.3° | 109.5° |
C01 | C02 | H6 | 109.3° | 109.5° |
C01 | C02 | H7 | 109.3° | 109.5° |
C01 | N06 | C05 | 115.8° | 110.9° |
C01 | N06 | C07 | 110.9° | 111.0° |
N06 | C01 | H4 | 108.4° | 109.5° |
N06 | C01 | H5 | 108.3° | 109.5° |
C02 | N03 | C04 | 110.2° | 110.9° |
N03 | C02 | H6 | 109.2° | 109.5° |
N03 | C02 | H7 | 109.3° | 109.5° |
C05 | C04 | N03 | 115.1° | 109.4° |
C04 | C05 | N06 | 114.8° | 109.4° |
C05 | C04 | H8 | 108.0° | 109.5° |
C05 | C04 | H9 | 108.0° | 109.5° |
C04 | C05 | H10 | 108.1° | 109.5° |
C04 | C05 | H11 | 108.1° | 109.5° |
N03 | C04 | H8 | 108.1° | 109.5° |
N03 | C04 | H9 | 108.0° | 109.5° |
C05 | N06 | C07 | 113.5° | 111.0° |
N06 | C05 | H10 | 108.1° | 109.5° |
N06 | C05 | H11 | 108.1° | 109.5° |
C08 | C07 | N06 | 134.0° | 109.7° |
C07 | C08 | S09 | 106.3° | 101.2° |
C08 | C07 | H12 | 106.5° | 109.7° |
C07 | C08 | H14 | 110.3° | 111.0° |
C07 | C08 | H15 | 110.3° | 111.0° |
C08 | C07 | C13 | 103.1° | 108.7° |
N06 | C07 | H12 | 111.0° | 109.5° |
N06 | C07 | C13 | 92.1° | 109.7° |
C08 | S09 | C12 | 106.8° | 95.3° |
C08 | S09 | O10 | 106.6° | 109.6° |
C08 | S09 | O11 | 108.1° | 109.6° |
S09 | C08 | H14 | 110.3° | 111.1° |
S09 | C08 | H15 | 110.2° | 111.1° |
C12 | S09 | O10 | 108.5° | 109.6° |
C12 | S09 | O11 | 107.7° | 109.6° |
S09 | C12 | H16 | 110.5° | 110.3° |
S09 | C12 | H17 | 110.5° | 110.3° |
C19 | C18 | H19 | 120.3° | 119.9° |
C18 | C19 | H20 | 120.0° | 120.0° |
O10 | S09 | O11 | 118.6° | 120.2° |
H1 | C13 | C07 | 107.5° | 108.8° |
H4 | C01 | H5 | 109.4° | 109.5° |
H6 | C02 | H7 | 109.5° | 109.5° |
H8 | C04 | H9 | 109.4° | 109.5° |
H10 | C05 | H11 | 109.5° | 109.5° |
H12 | C07 | C13 | 105.1° | 109.6° |
H14 | C08 | H15 | 109.5° | 111.0° |
H16 | C12 | H17 | 109.4° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | O14 | H1 | 125.8° | 118.7° |
C12 | C13 | O14 | C07 | 113.6° | 122.7° |
C12 | C13 | C07 | C08 | 39.3° | 29.9° |
C12 | C13 | C07 | N06 | 175.5° | 149.8° |
C13 | C12 | S09 | C08 | 24.5° | 20.3° |
C13 | C12 | S09 | H16 | 119.3° | 119.0° |
C13 | C12 | S09 | H17 | 119.4° | 119.0° |
C13 | C12 | S09 | O10 | 90.1° | 133.3° |
C13 | C12 | S09 | O11 | 140.4° | 92.7° |
C12 | C13 | H1 | C07 | 112.4° | 122.7° |
C12 | C13 | C07 | H12 | 72.1° | 89.9° |
C13 | C12 | H16 | H17 | 122.0° | 122.0° |
C12 | C13 | O14 | H22 | 180.0° | 61.5° |
O14 | C13 | C07 | C08 | 157.4° | 150.6° |
O14 | C13 | C07 | N06 | 66.4° | 89.5° |
O14 | C13 | C12 | S09 | 155.6° | 123.1° |
O14 | C13 | H1 | C07 | 122.8° | 118.7° |
O14 | C13 | C07 | H12 | 46.0° | 30.8° |
O14 | C13 | C12 | H16 | 85.1° | 117.9° |
O14 | C13 | C12 | H17 | 36.2° | 4.1° |
C20 | C15 | C16 | N03 | 178.9° | 179.7° |
C20 | C15 | C16 | C17 | 0.4° | 0.0° |
C15 | C20 | C19 | CL21 | 179.7° | 180.0° |
C20 | C15 | N03 | C02 | 107.9° | 120.0° |
C20 | C15 | N03 | C04 | 53.5° | 116.2° |
C15 | C20 | C19 | C18 | 0.2° | 0.1° |
C20 | C15 | C16 | H18 | 179.6° | 180.0° |
C15 | C20 | C19 | H20 | 179.8° | 180.0° |
C15 | C16 | C17 | H18 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.1° |
C16 | C15 | C20 | C19 | 0.3° | 0.0° |
C16 | C15 | C20 | CL21 | 180.0° | 180.0° |
C16 | C15 | N03 | C02 | 73.3° | 60.3° |
C16 | C15 | N03 | C04 | 125.3° | 63.5° |
C15 | C16 | C17 | H3 | 179.9° | 180.0° |
N03 | C15 | C16 | C17 | 179.3° | 179.7° |
N03 | C15 | C20 | C19 | 179.1° | 179.7° |
N03 | C15 | C20 | CL21 | 1.2° | 0.3° |
C15 | N03 | C02 | C01 | 144.1° | 176.9° |
C15 | N03 | C02 | C04 | 163.6° | 123.9° |
C15 | N03 | C04 | C05 | 169.4° | 176.8° |
C15 | N03 | C02 | H6 | 95.8° | 63.3° |
C15 | N03 | C02 | H7 | 24.0° | 56.8° |
C15 | N03 | C04 | H8 | 69.7° | 56.9° |
C15 | N03 | C04 | H9 | 48.6° | 63.2° |
N03 | C15 | C16 | H18 | 0.7° | 0.3° |
C16 | C17 | C18 | H3 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.4° | 0.1° |
C16 | C17 | C18 | H19 | 179.6° | 179.9° |
C17 | C18 | C19 | C20 | 0.5° | 0.1° |
C17 | C18 | C19 | H19 | 180.0° | 179.8° |
C18 | C17 | C16 | H18 | 179.9° | 179.9° |
C17 | C18 | C19 | H20 | 179.5° | 179.9° |
C20 | C19 | C18 | H20 | 180.0° | 179.9° |
C20 | C19 | C18 | H19 | 179.5° | 180.0° |
CL21 | C20 | C19 | C18 | 179.5° | 179.9° |
CL21 | C20 | C19 | H20 | 0.5° | 0.0° |
C02 | C01 | N06 | H4 | 120.7° | 119.9° |
C02 | C01 | N06 | H5 | 120.7° | 120.0° |
C01 | C02 | N03 | H6 | 120.1° | 119.9° |
C01 | C02 | N03 | H7 | 120.1° | 120.0° |
C01 | C02 | N03 | C04 | 52.3° | 59.3° |
C02 | C01 | N06 | C05 | 9.8° | 59.3° |
C02 | C01 | N06 | C07 | 121.3° | 64.6° |
C02 | C01 | H4 | H5 | 117.9° | 120.0° |
C01 | C02 | H6 | H7 | 119.6° | 120.1° |
N06 | C01 | C02 | N03 | 58.7° | 58.4° |
C01 | N06 | C05 | C04 | 38.4° | 59.3° |
C01 | N06 | C05 | C07 | 129.9° | 123.9° |
C01 | N06 | C07 | C08 | 95.3° | 178.4° |
N06 | C01 | H4 | H5 | 117.9° | 120.1° |
N06 | C01 | C02 | H6 | 61.4° | 61.5° |
N06 | C01 | C02 | H7 | 178.9° | 178.4° |
C01 | N06 | C05 | H10 | 82.4° | 179.3° |
C01 | N06 | C05 | H11 | 159.2° | 60.7° |
C01 | N06 | C07 | H12 | 47.2° | 58.0° |
C01 | N06 | C07 | C13 | 154.3° | 62.3° |
C02 | N03 | C04 | C05 | 5.8° | 59.3° |
N03 | C02 | C01 | H4 | 62.0° | 61.6° |
N03 | C02 | C01 | H5 | 179.4° | 178.4° |
N03 | C02 | H6 | H7 | 119.6° | 120.1° |
C02 | N03 | C04 | H8 | 126.6° | 179.3° |
C02 | N03 | C04 | H9 | 115.0° | 60.6° |
C05 | C04 | N03 | H8 | 120.9° | 120.0° |
C05 | C04 | N03 | H9 | 120.8° | 120.0° |
C04 | C05 | N06 | H10 | 120.8° | 120.0° |
C04 | C05 | N06 | H11 | 120.8° | 120.0° |
C04 | C05 | N06 | C07 | 168.3° | 64.6° |
C05 | C04 | H8 | H9 | 117.4° | 120.0° |
C04 | C05 | H10 | H11 | 117.6° | 120.1° |
N03 | C04 | C05 | N06 | 42.2° | 58.4° |
C04 | N03 | C02 | H6 | 67.9° | 60.6° |
C04 | N03 | C02 | H7 | 172.4° | 179.3° |
N03 | C04 | H8 | H9 | 117.4° | 120.1° |
N03 | C04 | C05 | H10 | 78.5° | 178.4° |
N03 | C04 | C05 | H11 | 163.0° | 61.5° |
C05 | N06 | C07 | C08 | 37.1° | 54.5° |
C05 | N06 | C01 | H4 | 110.9° | 60.6° |
C05 | N06 | C01 | H5 | 130.5° | 179.3° |
N06 | C05 | C04 | H8 | 78.6° | 178.3° |
N06 | C05 | C04 | H9 | 163.1° | 61.6° |
N06 | C05 | H10 | H11 | 117.6° | 120.0° |
C05 | N06 | C07 | H12 | 179.5° | 65.9° |
C05 | N06 | C07 | C13 | 73.4° | 173.8° |
C08 | C07 | N06 | H12 | 142.5° | 120.4° |
C08 | C07 | N06 | C13 | 110.4° | 119.3° |
C07 | C08 | S09 | H14 | 119.5° | 118.0° |
C07 | C08 | S09 | H15 | 119.5° | 117.9° |
C07 | C08 | S09 | C12 | 2.3° | 35.9° |
C07 | C08 | S09 | O10 | 118.2° | 148.9° |
C07 | C08 | S09 | O11 | 113.3° | 77.1° |
C08 | C07 | C13 | H1 | 79.2° | 90.7° |
C08 | C07 | H12 | C13 | 108.9° | 119.2° |
C07 | C08 | H14 | H15 | 121.5° | 124.0° |
N06 | C07 | C08 | S09 | 128.6° | 161.7° |
N06 | C07 | C13 | H1 | 57.0° | 29.2° |
C07 | N06 | C01 | H4 | 118.0° | 175.5° |
C07 | N06 | C01 | H5 | 0.7° | 55.4° |
C07 | N06 | C05 | H10 | 47.5° | 55.4° |
C07 | N06 | C05 | H11 | 70.9° | 175.4° |
N06 | C07 | H12 | C13 | 98.3° | 120.4° |
N06 | C07 | C08 | H14 | 111.9° | 80.3° |
N06 | C07 | C08 | H15 | 9.1° | 43.8° |
C08 | S09 | C12 | O10 | 114.6° | 113.0° |
C08 | S09 | C12 | O11 | 115.9° | 113.0° |
C08 | S09 | O10 | O11 | 122.1° | 128.3° |
S09 | C08 | C07 | H12 | 87.8° | 77.9° |
S09 | C08 | H14 | H15 | 121.5° | 124.1° |
C08 | S09 | C12 | H16 | 143.9° | 98.7° |
C08 | S09 | C12 | H17 | 94.8° | 139.3° |
S09 | C08 | C07 | C13 | 22.6° | 41.8° |
C12 | S09 | O10 | O11 | 123.2° | 128.3° |
S09 | C12 | C13 | H1 | 78.4° | 118.2° |
C12 | S09 | C08 | H14 | 121.8° | 153.9° |
C12 | S09 | C08 | H15 | 117.2° | 82.0° |
S09 | C12 | H16 | H17 | 121.9° | 122.0° |
S09 | C12 | C13 | C07 | 36.8° | 2.4° |
C19 | C18 | C17 | H3 | 179.7° | 179.9° |
O10 | S09 | C08 | H14 | 122.4° | 93.1° |
O10 | S09 | C08 | H15 | 1.4° | 31.0° |
O10 | S09 | C12 | H16 | 29.3° | 14.4° |
O10 | S09 | C12 | H17 | 150.6° | 107.7° |
O11 | S09 | C08 | H14 | 6.2° | 40.9° |
O11 | S09 | C08 | H15 | 127.2° | 165.0° |
O11 | S09 | C12 | H16 | 100.2° | 148.3° |
O11 | S09 | C12 | H17 | 21.0° | 26.3° |
H1 | C13 | C07 | H12 | 169.5° | 149.4° |
H1 | C13 | C12 | H16 | 40.9° | 0.8° |
H1 | C13 | C12 | H17 | 162.2° | 122.8° |
H1 | C13 | O14 | H22 | 54.2° | 57.1° |
H3 | C17 | C16 | H18 | 0.1° | 0.0° |
H3 | C17 | C18 | H19 | 0.3° | 0.1° |
H4 | C01 | C02 | H6 | 177.9° | 178.5° |
H4 | C01 | C02 | H7 | 58.2° | 58.4° |
H5 | C01 | C02 | H6 | 59.3° | 58.5° |
H5 | C01 | C02 | H7 | 60.5° | 61.6° |
H8 | C04 | C05 | H10 | 160.6° | 61.7° |
H8 | C04 | C05 | H11 | 42.2° | 58.4° |
H9 | C04 | C05 | H10 | 42.3° | 58.4° |
H9 | C04 | C05 | H11 | 76.2° | 178.5° |
H12 | C07 | C08 | H14 | 31.7° | 40.1° |
H12 | C07 | C08 | H15 | 152.8° | 164.1° |
H14 | C08 | C07 | C13 | 142.1° | 159.8° |
H15 | C08 | C07 | C13 | 96.9° | 76.1° |
H16 | C12 | C13 | C07 | 156.1° | 121.3° |
H17 | C12 | C13 | C07 | 82.6° | 116.6° |
H19 | C18 | C19 | H20 | 0.5° | 0.1° |
H22 | O14 | C13 | C07 | 66.4° | 175.7° |