ZJZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C12 | sing | 0.00Å | 1.78Å | |
C12 | C11 | doub | 0.00Å | 1.39Å | Aromatic |
C12 | C13 | sing | 0.00Å | 1.39Å | Aromatic |
C11 | C10 | sing | 0.00Å | 1.39Å | Aromatic |
N24 | C22 | sing | 0.00Å | 1.34Å | |
C13 | C8 | doub | 0.00Å | 1.40Å | Aromatic |
C10 | C9 | doub | 0.00Å | 1.40Å | Aromatic |
C22 | N9 | sing | 0.00Å | 1.36Å | |
C22 | S23 | doub | 0.00Å | 1.71Å | |
N9 | N8 | sing | 0.00Å | 1.43Å | |
C8 | C9 | sing | 0.00Å | 1.43Å | Aromatic |
C8 | C7 | sing | 0.00Å | 1.50Å | |
C9 | N14 | sing | 0.00Å | 1.37Å | |
S23 | PT1 | sing | 0.00Å | 2.36Å | |
N8 | C7 | doub | 0.00Å | 1.46Å | |
N8 | PT1 | sing | 0.00Å | 1.95Å | |
C7 | C5 | sing | 0.00Å | 1.52Å | |
PT1 | C4 | sing | 0.00Å | 2.02Å | |
C5 | C4 | sing | 0.00Å | 1.44Å | Aromatic |
C5 | C6 | doub | 0.00Å | 1.35Å | Aromatic |
C4 | C3 | doub | 0.00Å | 1.45Å | Aromatic |
C6 | C1 | sing | 0.00Å | 1.41Å | Aromatic |
C3 | C2 | sing | 0.00Å | 1.42Å | Aromatic |
C1 | C2 | doub | 0.00Å | 1.41Å | Aromatic |
C13 | H1 | sing | 0.00Å | 1.08Å | |
N14 | H2 | sing | 0.00Å | 1.00Å | |
N14 | H3 | sing | 0.00Å | 1.00Å | |
C10 | H4 | sing | 0.00Å | 1.08Å | |
C11 | H5 | sing | 0.00Å | 1.08Å | |
N24 | H7 | sing | 0.00Å | 1.00Å | |
N24 | H8 | sing | 0.00Å | 1.00Å | |
C3 | H10 | sing | 0.00Å | 1.08Å | |
C2 | H11 | sing | 0.00Å | 1.08Å | |
C1 | H13 | sing | 0.00Å | 1.08Å | |
C6 | H14 | sing | 0.00Å | 1.08Å | |
N9 | H6 | sing | 0.00Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C12 | C11 | 119.9° | 90.0° |
CL1 | C12 | C13 | 118.3° | 90.0° |
C11 | C12 | C13 | 121.8° | 90.0° |
C12 | C11 | C10 | 119.6° | 90.0° |
C12 | C11 | H5 | 120.2° | 90.0° |
C12 | C13 | C8 | 120.1° | 90.0° |
C12 | C13 | H1 | 120.0° | 90.0° |
C11 | C10 | C9 | 119.8° | 90.0° |
C11 | C10 | H4 | 120.1° | 90.0° |
C10 | C11 | H5 | 120.2° | 90.0° |
N24 | C22 | N9 | 118.9° | 90.0° |
N24 | C22 | S23 | 118.7° | 90.0° |
C22 | N24 | H7 | 120.0° | 90.0° |
C22 | N24 | H8 | 120.0° | 90.0° |
C13 | C8 | C9 | 118.2° | 90.0° |
C13 | C8 | C7 | 119.6° | 90.0° |
C8 | C13 | H1 | 120.0° | 90.0° |
C10 | C9 | C8 | 120.6° | 90.0° |
C10 | C9 | N14 | 114.0° | 90.0° |
C9 | C10 | H4 | 120.1° | 90.0° |
N9 | C22 | S23 | 122.4° | 90.0° |
C22 | N9 | N8 | 117.6° | 90.0° |
C22 | N9 | H6 | 121.2° | 90.0° |
C22 | S23 | PT1 | 93.8° | 90.0° |
N9 | N8 | C7 | 128.8° | 90.0° |
N9 | N8 | PT1 | 117.4° | 90.0° |
N8 | N9 | H6 | 121.2° | 90.0° |
C9 | C8 | C7 | 122.2° | 90.0° |
C8 | C9 | N14 | 125.3° | 90.0° |
C8 | C7 | N8 | 114.2° | 90.0° |
C8 | C7 | C5 | 118.8° | 90.0° |
C9 | N14 | H2 | 109.5° | 90.0° |
C9 | N14 | H3 | 109.4° | 90.0° |
S23 | PT1 | N8 | 86.1° | 90.0° |
S23 | PT1 | C4 | 175.2° | 90.0° |
C7 | N8 | PT1 | 113.8° | 90.0° |
N8 | C7 | C5 | 103.1° | 90.0° |
N8 | PT1 | C4 | 90.6° | 90.0° |
C7 | C5 | C4 | 130.5° | 90.0° |
C7 | C5 | C6 | 125.4° | 90.0° |
PT1 | C4 | C5 | 99.0° | 90.0° |
PT1 | C4 | C3 | 141.6° | 90.0° |
C4 | C5 | C6 | 104.0° | 90.0° |
C5 | C4 | C3 | 119.5° | 90.0° |
C5 | C6 | C1 | 113.7° | 90.0° |
C5 | C6 | H14 | 123.1° | 90.0° |
C4 | C3 | C2 | 146.3° | 90.0° |
C4 | C3 | H10 | 106.9° | 90.0° |
C6 | C1 | C2 | 156.4° | 90.0° |
C6 | C1 | H13 | 101.8° | 90.0° |
C1 | C6 | H14 | 123.1° | 90.0° |
C3 | C2 | C1 | 71.3° | 90.0° |
C2 | C3 | H10 | 106.8° | 90.0° |
C3 | C2 | H11 | 144.4° | 90.0° |
C1 | C2 | H11 | 144.4° | 90.0° |
C2 | C1 | H13 | 101.8° | 90.0° |
H2 | N14 | H3 | 109.4° | 90.0° |
H7 | N24 | H8 | 120.0° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C12 | C11 | C13 | 179.7° | 90.0° |
CL1 | C12 | C11 | C10 | 179.0° | 90.0° |
CL1 | C12 | C13 | C8 | 179.4° | 90.0° |
CL1 | C12 | C13 | H1 | 0.6° | 90.0° |
CL1 | C12 | C11 | H5 | 1.0° | 90.0° |
C12 | C11 | C10 | H5 | 180.0° | 90.0° |
C11 | C12 | C13 | C8 | 0.3° | 90.0° |
C12 | C11 | C10 | C9 | 0.7° | 90.0° |
C11 | C12 | C13 | H1 | 179.7° | 90.0° |
C12 | C11 | C10 | H4 | 179.3° | 90.0° |
C13 | C12 | C11 | C10 | 0.7° | 90.0° |
C12 | C13 | C8 | H1 | 180.0° | 90.0° |
C12 | C13 | C8 | C9 | 0.0° | 90.0° |
C12 | C13 | C8 | C7 | 178.5° | 90.0° |
C13 | C12 | C11 | H5 | 179.3° | 90.0° |
C11 | C10 | C9 | H4 | 180.0° | 90.0° |
C11 | C10 | C9 | C8 | 0.3° | 90.0° |
C11 | C10 | C9 | N14 | 179.3° | 90.0° |
N24 | C22 | N9 | S23 | 179.6° | 90.0° |
N24 | C22 | N9 | N8 | 169.0° | 90.0° |
N24 | C22 | S23 | PT1 | 163.4° | 90.0° |
C22 | N24 | H7 | H8 | 180.0° | 90.0° |
N24 | C22 | N9 | H6 | 11.0° | 90.0° |
C13 | C8 | C9 | C10 | 0.0° | 90.0° |
C13 | C8 | C9 | C7 | 178.5° | 90.0° |
C13 | C8 | C9 | N14 | 179.6° | 90.0° |
C13 | C8 | C7 | N8 | 91.2° | 90.0° |
C13 | C8 | C7 | C5 | 30.8° | 90.0° |
C10 | C9 | C8 | N14 | 179.5° | 90.0° |
C10 | C9 | C8 | C7 | 178.4° | 90.0° |
C10 | C9 | N14 | H2 | 180.0° | 90.0° |
C10 | C9 | N14 | H3 | 60.0° | 90.0° |
C9 | C10 | C11 | H5 | 179.3° | 90.0° |
C22 | N9 | N8 | H6 | 180.0° | 90.0° |
N9 | C22 | S23 | PT1 | 16.2° | 90.0° |
C22 | N9 | N8 | C7 | 174.5° | 90.0° |
C22 | N9 | N8 | PT1 | 4.5° | 90.0° |
N9 | C22 | N24 | H7 | 179.6° | 90.0° |
N9 | C22 | N24 | H8 | 0.4° | 90.0° |
S23 | C22 | N9 | N8 | 10.6° | 90.0° |
C22 | S23 | PT1 | N8 | 13.1° | 90.0° |
C22 | S23 | PT1 | C4 | 33.1° | 90.0° |
S23 | C22 | N24 | H7 | 0.0° | 90.0° |
S23 | C22 | N24 | H8 | 180.0° | 90.0° |
S23 | C22 | N9 | H6 | 169.4° | 90.0° |
N9 | N8 | C7 | C8 | 32.7° | 90.0° |
N9 | N8 | PT1 | S23 | 11.6° | 90.0° |
N9 | N8 | C7 | PT1 | 179.0° | 90.0° |
N9 | N8 | C7 | C5 | 163.0° | 90.0° |
N9 | N8 | PT1 | C4 | 164.9° | 90.0° |
C9 | C8 | C7 | N8 | 90.3° | 90.0° |
C9 | C8 | C7 | C5 | 147.6° | 90.0° |
C9 | C8 | C13 | H1 | 180.0° | 90.0° |
C8 | C9 | N14 | H2 | 0.4° | 90.0° |
C8 | C9 | N14 | H3 | 119.5° | 90.0° |
C8 | C9 | C10 | H4 | 179.7° | 90.0° |
C7 | C8 | C9 | N14 | 1.1° | 90.0° |
C8 | C7 | N8 | C5 | 130.3° | 90.0° |
C8 | C7 | N8 | PT1 | 148.3° | 90.0° |
C8 | C7 | C5 | C4 | 141.7° | 90.0° |
C8 | C7 | C5 | C6 | 39.6° | 90.0° |
C7 | C8 | C13 | H1 | 1.5° | 90.0° |
C9 | N14 | H2 | H3 | 120.0° | 90.0° |
N14 | C9 | C10 | H4 | 0.8° | 90.0° |
S23 | PT1 | N8 | C7 | 167.6° | 90.0° |
S23 | PT1 | N8 | C4 | 176.5° | 90.0° |
S23 | PT1 | C4 | C5 | 53.0° | 90.0° |
S23 | PT1 | C4 | C3 | 127.6° | 90.0° |
C7 | N8 | PT1 | C4 | 15.9° | 90.0° |
N8 | C7 | C5 | C4 | 14.2° | 90.0° |
N8 | C7 | C5 | C6 | 167.1° | 90.0° |
C7 | N8 | N9 | H6 | 5.5° | 90.0° |
PT1 | N8 | C7 | C5 | 17.9° | 90.0° |
N8 | PT1 | C4 | C5 | 6.9° | 90.0° |
N8 | PT1 | C4 | C3 | 173.6° | 90.0° |
PT1 | N8 | N9 | H6 | 175.5° | 90.0° |
C7 | C5 | C4 | PT1 | 2.9° | 90.0° |
C7 | C5 | C4 | C6 | 178.9° | 90.0° |
C7 | C5 | C4 | C3 | 176.8° | 90.0° |
C7 | C5 | C6 | C1 | 172.6° | 90.0° |
C7 | C5 | C6 | H14 | 7.3° | 90.0° |
PT1 | C4 | C5 | C3 | 179.6° | 90.0° |
PT1 | C4 | C5 | C6 | 178.3° | 90.0° |
PT1 | C4 | C3 | C2 | 164.4° | 90.0° |
PT1 | C4 | C3 | H10 | 15.6° | 90.0° |
C4 | C5 | C6 | C1 | 6.3° | 90.0° |
C5 | C4 | C3 | C2 | 16.3° | 90.0° |
C5 | C4 | C3 | H10 | 163.8° | 90.0° |
C4 | C5 | C6 | H14 | 173.7° | 90.0° |
C6 | C5 | C4 | C3 | 2.1° | 90.0° |
C5 | C6 | C1 | H14 | 180.0° | 90.0° |
C5 | C6 | C1 | C2 | 47.2° | 90.0° |
C5 | C6 | C1 | H13 | 132.9° | 90.0° |
C4 | C3 | C2 | H10 | 180.0° | 90.0° |
C4 | C3 | C2 | C1 | 22.9° | 90.0° |
C4 | C3 | C2 | H11 | 157.1° | 90.0° |
C6 | C1 | C2 | C3 | 47.5° | 90.0° |
C6 | C1 | C2 | H13 | 180.0° | 90.0° |
C6 | C1 | C2 | H11 | 132.6° | 90.0° |
C3 | C2 | C1 | H11 | 180.0° | 90.0° |
C3 | C2 | C1 | H13 | 132.6° | 90.0° |
C1 | C2 | C3 | H10 | 157.1° | 90.0° |
C2 | C1 | C6 | H14 | 132.9° | 90.0° |
H4 | C10 | C11 | H5 | 0.7° | 90.0° |
H10 | C3 | C2 | H11 | 22.9° | 90.0° |
H11 | C2 | C1 | H13 | 47.4° | 90.0° |
H13 | C1 | C6 | H14 | 47.1° | 90.0° |