VCL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C03 | sing | 1.74Å | 1.76Å | |
C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.55Å | |
C18 | N19 | doub | 1.30Å | 1.38Å | Aromatic |
C18 | N17 | sing | 1.35Å | 1.35Å | Aromatic |
N19 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
N17 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
C07 | N08 | sing | 1.46Å | 1.48Å | |
C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.46Å | |
S11 | C12 | sing | 1.81Å | 1.84Å | |
S11 | C09 | sing | 1.76Å | 1.85Å | |
N08 | C09 | doub | 1.30Å | 1.29Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C09 | N10 | sing | 1.38Å | 1.38Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C18 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.08Å | 1.08Å | |
C02 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
N10 | H10 | sing | 0.97Å | 1.00Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
N17 | H17 | sing | 0.97Å | 1.00Å | |
N10 | H9 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C03 | C02 | 119.5° | 120.0° |
CL1 | C03 | C04 | 119.4° | 120.0° |
C02 | C03 | C04 | 121.1° | 120.0° |
C03 | C02 | C01 | 118.7° | 120.0° |
C03 | C02 | H4 | 120.7° | 120.0° |
C03 | C04 | C05 | 118.9° | 120.0° |
C03 | C04 | H5 | 120.6° | 120.0° |
C02 | C01 | C06 | 122.7° | 120.0° |
C02 | C01 | H3 | 118.7° | 120.1° |
C01 | C02 | H4 | 120.7° | 120.0° |
C04 | C05 | C06 | 122.7° | 120.0° |
C05 | C04 | H5 | 120.5° | 120.0° |
C04 | C05 | H6 | 118.7° | 120.0° |
C01 | C06 | C05 | 116.0° | 120.1° |
C01 | C06 | C07 | 122.0° | 120.0° |
C06 | C01 | H3 | 118.7° | 120.0° |
C05 | C06 | C07 | 122.0° | 120.0° |
C06 | C05 | H6 | 118.7° | 120.0° |
C06 | C07 | N08 | 114.1° | 109.5° |
C06 | C07 | H7 | 108.3° | 109.5° |
C06 | C07 | H8 | 108.3° | 109.5° |
N19 | C18 | N17 | 110.2° | 108.7° |
C18 | N19 | C15 | 108.1° | 109.2° |
N19 | C18 | H2 | 124.9° | 125.6° |
C18 | N17 | C16 | 105.6° | 107.2° |
N17 | C18 | H2 | 124.9° | 125.7° |
C18 | N17 | H17 | 127.2° | 126.4° |
N19 | C15 | C16 | 105.6° | 108.0° |
N19 | C15 | C14 | 123.0° | 126.0° |
N17 | C16 | C15 | 110.5° | 106.8° |
N17 | C16 | H1 | 124.8° | 126.7° |
C16 | N17 | H17 | 127.2° | 126.4° |
C07 | N08 | C09 | 122.7° | 120.0° |
N08 | C07 | H7 | 108.3° | 109.5° |
N08 | C07 | H8 | 108.3° | 109.5° |
C16 | C15 | C14 | 131.4° | 126.0° |
C15 | C16 | H1 | 124.8° | 126.6° |
C15 | C14 | C13 | 113.3° | 109.5° |
C15 | C14 | H15 | 108.5° | 109.4° |
C15 | C14 | H16 | 108.5° | 109.5° |
C12 | S11 | C09 | 112.5° | 100.0° |
S11 | C12 | C13 | 113.2° | 109.5° |
S11 | C12 | H11 | 108.6° | 109.4° |
S11 | C12 | H12 | 108.5° | 109.5° |
S11 | C09 | N08 | 121.2° | 120.0° |
S11 | C09 | N10 | 116.4° | 120.0° |
N08 | C09 | N10 | 122.4° | 120.0° |
C14 | C13 | C12 | 113.1° | 109.5° |
C14 | C13 | H13 | 108.5° | 109.5° |
C14 | C13 | H14 | 108.6° | 109.5° |
C13 | C14 | H15 | 108.5° | 109.5° |
C13 | C14 | H16 | 108.5° | 109.5° |
C13 | C12 | H11 | 108.5° | 109.4° |
C13 | C12 | H12 | 108.6° | 109.5° |
C12 | C13 | H13 | 108.6° | 109.5° |
C12 | C13 | H14 | 108.5° | 109.5° |
C09 | N10 | H10 | 120.0° | 119.9° |
C09 | N10 | H9 | 120.0° | 120.1° |
H7 | C07 | H8 | 109.5° | 109.4° |
H10 | N10 | H9 | 120.0° | 120.0° |
H11 | C12 | H12 | 109.5° | 109.5° |
H13 | C13 | H14 | 109.5° | 109.4° |
H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C03 | C02 | C04 | 179.9° | 179.9° |
CL1 | C03 | C02 | C01 | 179.9° | 179.9° |
CL1 | C03 | C04 | C05 | 179.9° | 179.9° |
CL1 | C03 | C02 | H4 | 0.1° | 0.0° |
CL1 | C03 | C04 | H5 | 0.1° | 0.1° |
C03 | C02 | C01 | H4 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.0° | 0.0° |
C03 | C02 | C01 | C06 | 0.0° | 0.1° |
C03 | C02 | C01 | H3 | 180.0° | 179.7° |
C02 | C03 | C04 | H5 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 0.1° | 0.0° |
C03 | C04 | C05 | H5 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | H6 | 180.0° | 180.0° |
C02 | C01 | C06 | H3 | 180.0° | 179.6° |
C02 | C01 | C06 | C05 | 0.0° | 0.1° |
C02 | C01 | C06 | C07 | 179.8° | 179.7° |
C04 | C05 | C06 | C01 | 0.1° | 0.1° |
C04 | C05 | C06 | H6 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 179.8° | 179.7° |
C01 | C06 | C05 | C07 | 179.8° | 179.8° |
C01 | C06 | C07 | N08 | 155.8° | 85.0° |
C06 | C01 | C02 | H4 | 180.0° | 180.0° |
C01 | C06 | C05 | H6 | 180.0° | 180.0° |
C01 | C06 | C07 | H7 | 35.1° | 155.0° |
C01 | C06 | C07 | H8 | 83.5° | 35.1° |
C05 | C06 | C07 | N08 | 24.5° | 95.2° |
C05 | C06 | C01 | H3 | 180.0° | 179.7° |
C06 | C05 | C04 | H5 | 180.0° | 180.0° |
C05 | C06 | C07 | H7 | 145.1° | 24.8° |
C05 | C06 | C07 | H8 | 96.2° | 144.8° |
C06 | C07 | N08 | H7 | 120.7° | 120.1° |
C06 | C07 | N08 | H8 | 120.7° | 120.0° |
C06 | C07 | N08 | C09 | 77.8° | 115.5° |
C07 | C06 | C01 | H3 | 0.2° | 0.1° |
C07 | C06 | C05 | H6 | 0.2° | 0.2° |
C06 | C07 | H7 | H8 | 117.9° | 120.0° |
N19 | C18 | N17 | H2 | 180.0° | 179.6° |
N19 | C18 | N17 | C16 | 0.0° | 0.3° |
C18 | N19 | C15 | C16 | 0.2° | 0.4° |
C18 | N19 | C15 | C14 | 180.0° | 179.8° |
N19 | C18 | N17 | H17 | 180.0° | 179.9° |
N17 | C18 | N19 | C15 | 0.2° | 0.4° |
C18 | N17 | C16 | H17 | 180.0° | 179.8° |
C18 | N17 | C16 | C15 | 0.2° | 0.0° |
C18 | N17 | C16 | H1 | 179.9° | 180.0° |
N19 | C15 | C16 | N17 | 0.2° | 0.3° |
N19 | C15 | C16 | C14 | 179.7° | 179.7° |
N19 | C15 | C14 | C13 | 10.6° | 54.7° |
N19 | C15 | C16 | H1 | 179.8° | 179.7° |
C15 | N19 | C18 | H2 | 179.8° | 180.0° |
N19 | C15 | C14 | H15 | 110.0° | 65.3° |
N19 | C15 | C14 | H16 | 131.2° | 174.7° |
N17 | C16 | C15 | H1 | 180.0° | 180.0° |
N17 | C16 | C15 | C14 | 179.9° | 180.0° |
C16 | N17 | C18 | H2 | 180.0° | 179.8° |
C07 | N08 | C09 | S11 | 0.3° | 5.5° |
C07 | N08 | C09 | N10 | 179.8° | 174.5° |
N08 | C07 | H7 | H8 | 117.9° | 120.0° |
C16 | C15 | C14 | C13 | 169.0° | 125.0° |
C16 | C15 | C14 | H15 | 70.4° | 115.0° |
C16 | C15 | C14 | H16 | 48.5° | 5.0° |
C15 | C16 | N17 | H17 | 179.9° | 179.8° |
C15 | C14 | C13 | H15 | 120.6° | 120.0° |
C15 | C14 | C13 | H16 | 120.6° | 120.0° |
C15 | C14 | C13 | C12 | 74.3° | 180.0° |
C14 | C15 | C16 | H1 | 0.1° | 0.0° |
C15 | C14 | C13 | H13 | 46.2° | 60.0° |
C15 | C14 | C13 | H14 | 165.2° | 60.0° |
C15 | C14 | H15 | H16 | 118.3° | 120.0° |
C12 | S11 | C09 | N08 | 80.8° | 174.7° |
S11 | C12 | C13 | C14 | 172.6° | 180.0° |
S11 | C12 | C13 | H11 | 120.6° | 119.9° |
S11 | C12 | C13 | H12 | 120.5° | 120.1° |
C12 | S11 | C09 | N10 | 98.7° | 5.2° |
S11 | C12 | H11 | H12 | 118.3° | 120.0° |
S11 | C12 | C13 | H13 | 52.1° | 60.0° |
S11 | C12 | C13 | H14 | 66.9° | 60.0° |
S11 | C09 | N08 | N10 | 179.5° | 179.9° |
C09 | S11 | C12 | C13 | 173.4° | 175.1° |
S11 | C09 | N10 | H10 | 179.5° | 179.9° |
C09 | S11 | C12 | H11 | 66.1° | 55.1° |
C09 | S11 | C12 | H12 | 52.8° | 64.9° |
S11 | C09 | N10 | H9 | 0.4° | 0.0° |
C09 | N08 | C07 | H7 | 42.8° | 4.5° |
C09 | N08 | C07 | H8 | 161.5° | 124.5° |
N08 | C09 | N10 | H10 | 0.0° | 0.0° |
N08 | C09 | N10 | H9 | 180.0° | 180.0° |
C14 | C13 | C12 | H13 | 120.5° | 120.0° |
C14 | C13 | C12 | H14 | 120.6° | 120.0° |
C14 | C13 | C12 | H11 | 52.0° | 60.0° |
C14 | C13 | C12 | H12 | 66.9° | 59.9° |
C14 | C13 | H13 | H14 | 118.3° | 120.0° |
C13 | C14 | H15 | H16 | 118.3° | 120.0° |
C13 | C12 | H11 | H12 | 118.3° | 120.0° |
C12 | C13 | H13 | H14 | 118.3° | 120.0° |
C12 | C13 | C14 | H15 | 165.1° | 60.0° |
C12 | C13 | C14 | H16 | 46.3° | 60.0° |
C09 | N10 | H10 | H9 | 180.0° | 180.0° |
H1 | C16 | N17 | H17 | 0.1° | 0.2° |
H2 | C18 | N17 | H17 | 0.0° | 0.4° |
H3 | C01 | C02 | H4 | 0.0° | 0.4° |
H5 | C04 | C05 | H6 | 0.0° | 0.0° |
H11 | C12 | C13 | H13 | 68.5° | 179.9° |
H11 | C12 | C13 | H14 | 172.6° | 60.0° |
H12 | C12 | C13 | H13 | 172.6° | 60.1° |
H12 | C12 | C13 | H14 | 53.7° | 180.0° |
H13 | C13 | C14 | H15 | 74.3° | 60.0° |
H13 | C13 | C14 | H16 | 166.8° | 180.0° |
H14 | C13 | C14 | H15 | 44.6° | 179.9° |
H14 | C13 | C14 | H16 | 74.3° | 60.1° |