ZXJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C10 | doub | 1.22Å | 1.27Å | |
O11 | C10 | sing | 1.35Å | 1.26Å | |
C10 | C08 | sing | 1.46Å | 1.53Å | |
C08 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
C08 | S07 | sing | 1.76Å | 1.70Å | Aromatic |
C09 | C05 | sing | 1.37Å | 1.43Å | Aromatic |
S07 | C06 | sing | 1.75Å | 1.70Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.52Å | 1.52Å | |
C06 | C13 | sing | 1.48Å | 1.45Å | |
C04 | C02 | sing | 1.53Å | 1.48Å | |
C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C14 | sing | 1.50Å | 1.54Å | |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C02 | C01 | sing | 1.53Å | 1.51Å | |
C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
O11 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C10 | O11 | 120.0° | 120.0° |
O12 | C10 | C08 | 119.9° | 120.0° |
O11 | C10 | C08 | 120.1° | 120.0° |
C10 | O11 | H14 | 109.5° | 114.0° |
C10 | C08 | C09 | 127.1° | 125.2° |
C10 | C08 | S07 | 126.9° | 125.2° |
C09 | C08 | S07 | 106.0° | 109.7° |
C08 | C09 | C05 | 114.3° | 115.4° |
C08 | C09 | H11 | 122.9° | 122.3° |
C08 | S07 | C06 | 99.5° | 91.2° |
C09 | C05 | C06 | 114.0° | 113.5° |
C09 | C05 | C04 | 125.6° | 126.2° |
C05 | C09 | H11 | 122.8° | 122.3° |
S07 | C06 | C05 | 106.3° | 110.3° |
S07 | C06 | C13 | 133.4° | 128.4° |
C06 | C05 | C04 | 120.4° | 120.3° |
C05 | C06 | C13 | 120.3° | 121.3° |
C05 | C04 | C02 | 114.3° | 109.7° |
C05 | C04 | H9 | 108.3° | 109.4° |
C05 | C04 | H10 | 108.2° | 109.4° |
C06 | C13 | C18 | 120.0° | 122.1° |
C06 | C13 | C14 | 120.0° | 117.2° |
C04 | C02 | C14 | 114.6° | 112.5° |
C04 | C02 | C03 | 108.1° | 108.9° |
C04 | C02 | C01 | 108.3° | 108.8° |
C02 | C04 | H9 | 108.2° | 109.4° |
C02 | C04 | H10 | 108.3° | 109.4° |
C18 | C13 | C14 | 120.0° | 120.6° |
C13 | C18 | C17 | 120.0° | 119.6° |
C13 | C18 | H13 | 120.0° | 120.2° |
C13 | C14 | C02 | 120.6° | 120.7° |
C13 | C14 | C15 | 119.9° | 119.0° |
C18 | C17 | C16 | 120.1° | 119.9° |
C18 | C17 | H2 | 120.0° | 120.1° |
C17 | C18 | H13 | 120.0° | 120.3° |
C14 | C02 | C03 | 108.2° | 108.9° |
C14 | C02 | C01 | 108.5° | 108.9° |
C02 | C14 | C15 | 119.5° | 120.3° |
C03 | C02 | C01 | 109.1° | 108.8° |
C02 | C03 | H6 | 109.5° | 109.5° |
C02 | C03 | H7 | 109.5° | 109.5° |
C02 | C03 | H8 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.4° |
C14 | C15 | C16 | 120.0° | 120.2° |
C14 | C15 | H1 | 120.0° | 119.9° |
C17 | C16 | C15 | 120.0° | 120.6° |
C16 | C17 | H2 | 120.0° | 120.0° |
C17 | C16 | H12 | 120.0° | 119.6° |
C16 | C15 | H1 | 120.0° | 119.9° |
C15 | C16 | H12 | 120.0° | 119.7° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.4° | 109.5° |
H4 | C01 | H5 | 109.4° | 109.4° |
H6 | C03 | H7 | 109.5° | 109.5° |
H6 | C03 | H8 | 109.5° | 109.5° |
H7 | C03 | H8 | 109.5° | 109.4° |
H9 | C04 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C10 | O11 | C08 | 180.0° | 179.8° |
O12 | C10 | C08 | C09 | 43.0° | 0.2° |
O12 | C10 | C08 | S07 | 136.7° | 179.7° |
O12 | C10 | O11 | H14 | 0.0° | 0.2° |
O11 | C10 | C08 | C09 | 137.0° | 180.0° |
O11 | C10 | C08 | S07 | 43.3° | 0.0° |
C10 | C08 | C09 | S07 | 179.7° | 180.0° |
C10 | C08 | C09 | C05 | 179.7° | 179.9° |
C10 | C08 | S07 | C06 | 179.8° | 179.7° |
C10 | C08 | C09 | H11 | 0.3° | 0.1° |
C08 | C10 | O11 | H14 | 180.0° | 180.0° |
C08 | C09 | C05 | H11 | 180.0° | 180.0° |
C09 | C08 | S07 | C06 | 0.1° | 0.3° |
C08 | C09 | C05 | C06 | 0.1° | 0.5° |
C08 | C09 | C05 | C04 | 179.9° | 179.1° |
S07 | C08 | C09 | C05 | 0.0° | 0.1° |
C08 | S07 | C06 | C05 | 0.2° | 0.6° |
C08 | S07 | C06 | C13 | 180.0° | 179.1° |
S07 | C08 | C09 | H11 | 180.0° | 179.9° |
C09 | C05 | C06 | S07 | 0.2° | 0.7° |
C09 | C05 | C06 | C04 | 179.7° | 179.7° |
C09 | C05 | C06 | C13 | 179.9° | 179.0° |
C09 | C05 | C04 | C02 | 154.8° | 147.2° |
C09 | C05 | C04 | H9 | 84.5° | 27.2° |
C09 | C05 | C04 | H10 | 34.1° | 92.8° |
S07 | C06 | C05 | C13 | 179.9° | 179.7° |
S07 | C06 | C05 | C04 | 179.9° | 179.0° |
S07 | C06 | C13 | C18 | 12.8° | 16.0° |
S07 | C06 | C13 | C14 | 166.8° | 164.3° |
C06 | C05 | C04 | C02 | 24.9° | 33.2° |
C05 | C06 | C13 | C18 | 167.0° | 164.3° |
C05 | C06 | C13 | C14 | 13.3° | 15.4° |
C06 | C05 | C04 | H9 | 95.8° | 153.2° |
C06 | C05 | C04 | H10 | 145.6° | 86.9° |
C06 | C05 | C09 | H11 | 179.9° | 179.5° |
C04 | C05 | C06 | C13 | 0.2° | 1.3° |
C05 | C04 | C02 | H9 | 120.7° | 120.0° |
C05 | C04 | C02 | H10 | 120.7° | 120.0° |
C05 | C04 | C02 | C14 | 35.8° | 48.3° |
C05 | C04 | C02 | C03 | 156.5° | 169.1° |
C05 | C04 | C02 | C01 | 85.4° | 72.4° |
C05 | C04 | H9 | H10 | 117.8° | 119.9° |
C04 | C05 | C09 | H11 | 0.1° | 0.8° |
C06 | C13 | C18 | C14 | 179.7° | 179.7° |
C06 | C13 | C18 | C17 | 179.8° | 178.5° |
C06 | C13 | C14 | C02 | 0.4° | 3.0° |
C06 | C13 | C14 | C15 | 179.9° | 177.9° |
C06 | C13 | C18 | H13 | 0.2° | 1.5° |
C04 | C02 | C14 | C13 | 24.8° | 35.7° |
C04 | C02 | C14 | C03 | 120.7° | 120.8° |
C04 | C02 | C14 | C01 | 121.1° | 120.7° |
C04 | C02 | C03 | C01 | 117.5° | 118.4° |
C04 | C02 | C14 | C15 | 154.9° | 145.2° |
C04 | C02 | C01 | H3 | 180.0° | 177.0° |
C04 | C02 | C01 | H4 | 60.0° | 57.0° |
C04 | C02 | C01 | H5 | 60.0° | 63.0° |
C04 | C02 | C03 | H6 | 180.0° | 63.0° |
C04 | C02 | C03 | H7 | 60.0° | 57.0° |
C04 | C02 | C03 | H8 | 60.0° | 177.0° |
C02 | C04 | H9 | H10 | 117.8° | 119.9° |
C13 | C18 | C17 | H13 | 180.0° | 180.0° |
C18 | C13 | C14 | C02 | 180.0° | 177.3° |
C18 | C13 | C14 | C15 | 0.2° | 1.8° |
C13 | C18 | C17 | C16 | 0.0° | 0.0° |
C13 | C18 | C17 | H2 | 180.0° | 180.0° |
C14 | C13 | C18 | C17 | 0.2° | 1.2° |
C13 | C14 | C02 | C15 | 179.7° | 179.2° |
C13 | C14 | C02 | C03 | 145.5° | 156.5° |
C13 | C14 | C02 | C01 | 96.3° | 85.0° |
C13 | C14 | C15 | C16 | 0.2° | 1.2° |
C13 | C14 | C15 | H1 | 179.8° | 178.8° |
C14 | C13 | C18 | H13 | 179.8° | 178.8° |
C18 | C17 | C16 | H2 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.0° | 0.6° |
C18 | C17 | C16 | H12 | 180.0° | 179.4° |
C14 | C02 | C03 | C01 | 117.9° | 118.5° |
C02 | C14 | C15 | C16 | 179.9° | 177.9° |
C02 | C14 | C15 | H1 | 0.1° | 2.0° |
C14 | C02 | C01 | H3 | 55.1° | 60.0° |
C14 | C02 | C01 | H4 | 175.1° | 180.0° |
C14 | C02 | C01 | H5 | 64.9° | 60.0° |
C14 | C02 | C03 | H6 | 55.4° | 60.0° |
C14 | C02 | C03 | H7 | 64.6° | 180.0° |
C14 | C02 | C03 | H8 | 175.4° | 60.0° |
C14 | C02 | C04 | H9 | 84.9° | 168.3° |
C14 | C02 | C04 | H10 | 156.5° | 71.7° |
C03 | C02 | C14 | C15 | 34.2° | 24.4° |
C03 | C02 | C01 | H3 | 62.6° | 58.6° |
C03 | C02 | C01 | H4 | 57.4° | 61.5° |
C03 | C02 | C01 | H5 | 177.4° | 178.6° |
C02 | C03 | H6 | H7 | 120.0° | 120.1° |
C02 | C03 | H6 | H8 | 120.0° | 120.0° |
C02 | C03 | H7 | H8 | 120.0° | 120.0° |
C03 | C02 | C04 | H9 | 35.8° | 70.9° |
C03 | C02 | C04 | H10 | 82.8° | 49.1° |
C01 | C02 | C14 | C15 | 84.0° | 94.2° |
C02 | C01 | H3 | H4 | 120.0° | 120.1° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C01 | C02 | C03 | H6 | 62.5° | 178.5° |
C01 | C02 | C03 | H7 | 177.5° | 61.4° |
C01 | C02 | C03 | H8 | 57.5° | 58.5° |
C01 | C02 | C04 | H9 | 153.8° | 47.6° |
C01 | C02 | C04 | H10 | 35.3° | 167.5° |
C14 | C15 | C16 | C17 | 0.1° | 0.1° |
C14 | C15 | C16 | H1 | 180.0° | 180.0° |
C14 | C15 | C16 | H12 | 180.0° | 180.0° |
C17 | C16 | C15 | H12 | 180.0° | 180.0° |
C17 | C16 | C15 | H1 | 180.0° | 180.0° |
C16 | C17 | C18 | H13 | 180.0° | 180.0° |
C15 | C16 | C17 | H2 | 180.0° | 179.4° |
H1 | C15 | C16 | H12 | 0.0° | 0.0° |
H2 | C17 | C16 | H12 | 0.0° | 0.6° |
H2 | C17 | C18 | H13 | 0.0° | 0.0° |
H3 | C01 | H4 | H5 | 119.9° | 120.0° |
H6 | C03 | H7 | H8 | 120.0° | 120.0° |