86H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | CL1 | sing | 1.74Å | 1.75Å | |
C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | CL2 | sing | 1.74Å | 1.75Å | |
C22 | S19 | sing | 1.76Å | 1.75Å | |
O21 | S19 | doub | 1.42Å | 1.48Å | |
S19 | O20 | doub | 1.42Å | 1.51Å | |
S19 | N18 | sing | 1.66Å | 1.64Å | |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
N18 | C15 | sing | 1.39Å | 1.32Å | |
C17 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
N7 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
N7 | N8 | sing | 1.40Å | 1.24Å | Aromatic |
N3 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
N3 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
C12 | C2 | sing | 1.48Å | 1.40Å | |
C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.47Å | 1.38Å | Aromatic |
N8 | C9 | sing | 1.34Å | 1.33Å | Aromatic |
C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
C5 | C9 | doub | 1.38Å | 1.32Å | Aromatic |
C5 | C4 | sing | 1.47Å | 1.39Å | Aromatic |
C1 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C10 | sing | 1.48Å | 1.55Å | |
C10 | O11 | doub | 1.22Å | 1.23Å | |
C10 | N30 | sing | 1.35Å | 1.34Å | |
N30 | C31 | sing | 1.47Å | 1.48Å | |
C32 | C31 | sing | 1.55Å | 1.54Å | |
C32 | N33 | sing | 1.48Å | 1.47Å | |
C31 | C35 | sing | 1.55Å | 1.54Å | |
C34 | N33 | sing | 1.48Å | 1.47Å | |
C34 | C35 | sing | 1.54Å | 1.52Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C35 | H2 | sing | 1.09Å | 1.10Å | |
C35 | H3 | sing | 1.09Å | 1.10Å | |
C34 | H4 | sing | 1.09Å | 1.10Å | |
C34 | H5 | sing | 1.09Å | 1.10Å | |
N33 | H6 | sing | 1.01Å | 1.00Å | |
C32 | H8 | sing | 1.09Å | 1.10Å | |
C32 | H9 | sing | 1.09Å | 1.10Å | |
C31 | H10 | sing | 1.09Å | 1.10Å | |
N30 | H11 | sing | 0.97Å | 1.00Å | |
C9 | H12 | sing | 1.08Å | 1.08Å | |
N8 | H13 | sing | 0.97Å | 1.00Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
N18 | H18 | sing | 0.97Å | 1.00Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
C26 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C25 | C24 | 120.0° | 120.0° |
C25 | C26 | C27 | 120.4° | 120.0° |
C25 | C26 | H20 | 119.8° | 120.0° |
C26 | C25 | H21 | 120.0° | 120.0° |
C25 | C24 | CL1 | 124.1° | 120.0° |
C25 | C24 | C23 | 119.7° | 119.9° |
C24 | C25 | H21 | 120.0° | 120.0° |
C26 | C27 | C22 | 119.9° | 120.0° |
C26 | C27 | H19 | 120.1° | 120.0° |
C27 | C26 | H20 | 119.8° | 120.0° |
CL1 | C24 | C23 | 116.2° | 120.1° |
C24 | C23 | C22 | 120.4° | 120.0° |
C24 | C23 | CL2 | 114.6° | 120.0° |
C27 | C22 | C23 | 119.6° | 120.0° |
C27 | C22 | S19 | 122.4° | 120.0° |
C22 | C27 | H19 | 120.0° | 120.0° |
C22 | C23 | CL2 | 124.8° | 120.0° |
C23 | C22 | S19 | 118.0° | 120.0° |
C22 | S19 | O21 | 99.0° | 106.4° |
C22 | S19 | O20 | 114.7° | 106.4° |
C22 | S19 | N18 | 122.5° | 107.2° |
O21 | S19 | O20 | 101.9° | 123.2° |
O21 | S19 | N18 | 100.3° | 106.5° |
O20 | S19 | N18 | 113.3° | 106.4° |
S19 | N18 | C15 | 134.9° | 120.1° |
S19 | N18 | H18 | 102.8° | 120.0° |
C17 | C16 | C15 | 117.7° | 120.0° |
C16 | C17 | C12 | 122.1° | 120.0° |
C16 | C17 | H14 | 118.9° | 120.1° |
C17 | C16 | H15 | 121.1° | 120.0° |
C16 | C15 | N18 | 125.0° | 120.0° |
C16 | C15 | C14 | 119.7° | 120.1° |
C15 | C16 | H15 | 121.1° | 119.9° |
N18 | C15 | C14 | 115.1° | 119.9° |
C15 | N18 | H18 | 102.8° | 119.9° |
C17 | C12 | C2 | 121.5° | 120.1° |
C17 | C12 | C13 | 117.8° | 119.9° |
C12 | C17 | H14 | 118.9° | 120.0° |
C15 | C14 | C13 | 121.6° | 120.0° |
C15 | C14 | H17 | 119.2° | 120.0° |
C6 | N7 | N8 | 110.1° | 109.0° |
N7 | C6 | N3 | 132.9° | 134.4° |
N7 | C6 | C5 | 106.1° | 106.4° |
N7 | N8 | C9 | 110.2° | 109.9° |
N7 | N8 | H13 | 124.9° | 125.0° |
C6 | N3 | C2 | 122.0° | 122.2° |
N3 | C6 | C5 | 121.0° | 119.2° |
N3 | C2 | C12 | 119.3° | 118.4° |
N3 | C2 | C1 | 117.9° | 123.1° |
C2 | C12 | C13 | 119.6° | 120.0° |
C12 | C2 | C1 | 120.9° | 118.4° |
C12 | C13 | C14 | 120.1° | 120.0° |
C12 | C13 | H16 | 120.0° | 120.0° |
C14 | C13 | H16 | 120.0° | 120.0° |
C13 | C14 | H17 | 119.2° | 120.0° |
C6 | C5 | C9 | 105.7° | 106.8° |
C6 | C5 | C4 | 119.5° | 118.1° |
N8 | C9 | C5 | 107.7° | 107.9° |
N8 | C9 | H12 | 126.1° | 126.1° |
C9 | N8 | H13 | 124.9° | 125.0° |
C2 | C1 | C4 | 120.8° | 120.1° |
C2 | C1 | H1 | 119.6° | 120.0° |
C9 | C5 | C4 | 134.4° | 135.1° |
C5 | C9 | H12 | 126.1° | 126.0° |
C5 | C4 | C1 | 117.9° | 117.2° |
C5 | C4 | C10 | 120.2° | 121.4° |
C1 | C4 | C10 | 121.5° | 121.4° |
C4 | C1 | H1 | 119.6° | 119.9° |
C4 | C10 | O11 | 121.5° | 120.1° |
C4 | C10 | N30 | 115.0° | 120.0° |
O11 | C10 | N30 | 123.4° | 120.0° |
C10 | N30 | C31 | 122.5° | 120.0° |
C10 | N30 | H11 | 118.7° | 120.0° |
N30 | C31 | C32 | 109.7° | 110.7° |
N30 | C31 | C35 | 110.3° | 110.8° |
N30 | C31 | H10 | 111.0° | 110.7° |
C31 | N30 | H11 | 118.8° | 120.0° |
C31 | C32 | N33 | 104.4° | 103.3° |
C32 | C31 | C35 | 105.3° | 102.8° |
C31 | C32 | H8 | 110.7° | 110.7° |
C31 | C32 | H9 | 110.8° | 110.7° |
C32 | C31 | H10 | 110.2° | 110.7° |
C32 | N33 | C34 | 104.5° | 105.8° |
C32 | N33 | H6 | 110.7° | 111.0° |
N33 | C32 | H8 | 110.7° | 110.5° |
N33 | C32 | H9 | 110.7° | 110.8° |
C31 | C35 | C34 | 104.1° | 105.2° |
C31 | C35 | H2 | 110.8° | 110.3° |
C31 | C35 | H3 | 110.8° | 110.3° |
C35 | C31 | H10 | 110.1° | 110.7° |
N33 | C34 | C35 | 103.5° | 107.1° |
N33 | C34 | H4 | 110.9° | 109.9° |
N33 | C34 | H5 | 111.0° | 109.9° |
C34 | N33 | H6 | 110.7° | 111.0° |
C34 | C35 | H2 | 110.8° | 110.3° |
C34 | C35 | H3 | 110.8° | 110.4° |
C35 | C34 | H4 | 110.9° | 109.9° |
C35 | C34 | H5 | 110.9° | 110.0° |
H2 | C35 | H3 | 109.5° | 110.3° |
H4 | C34 | H5 | 109.5° | 110.1° |
H8 | C32 | H9 | 109.5° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C25 | C24 | H21 | 180.0° | 180.0° |
C25 | C26 | C27 | H20 | 180.0° | 180.0° |
C26 | C25 | C24 | CL1 | 179.5° | 180.0° |
C26 | C25 | C24 | C23 | 1.1° | 0.3° |
C25 | C26 | C27 | C22 | 0.5° | 0.0° |
C25 | C26 | C27 | H19 | 179.5° | 180.0° |
C24 | C25 | C26 | C27 | 0.7° | 0.0° |
C25 | C24 | CL1 | C23 | 178.5° | 179.7° |
C25 | C24 | C23 | C22 | 3.1° | 0.5° |
C25 | C24 | C23 | CL2 | 178.8° | 180.0° |
C24 | C25 | C26 | H20 | 179.3° | 180.0° |
C26 | C27 | C22 | H19 | 180.0° | 180.0° |
C26 | C27 | C22 | C23 | 1.4° | 0.2° |
C26 | C27 | C22 | S19 | 178.3° | 179.9° |
C27 | C26 | C25 | H21 | 179.3° | 179.9° |
CL1 | C24 | C23 | C22 | 178.3° | 179.7° |
CL1 | C24 | C23 | CL2 | 2.7° | 0.3° |
CL1 | C24 | C25 | H21 | 0.5° | 0.0° |
C24 | C23 | C22 | C27 | 3.3° | 0.5° |
C24 | C23 | C22 | CL2 | 175.2° | 179.5° |
C24 | C23 | C22 | S19 | 176.4° | 179.8° |
C23 | C24 | C25 | H21 | 178.9° | 179.8° |
C27 | C22 | C23 | S19 | 179.7° | 179.7° |
C27 | C22 | C23 | CL2 | 178.5° | 180.0° |
C27 | C22 | S19 | O21 | 25.2° | 130.6° |
C27 | C22 | S19 | O20 | 132.8° | 2.3° |
C27 | C22 | S19 | N18 | 83.2° | 115.8° |
C22 | C27 | C26 | H20 | 179.4° | 180.0° |
C23 | C22 | S19 | O21 | 154.5° | 49.1° |
C23 | C22 | S19 | O20 | 46.9° | 178.0° |
C23 | C22 | S19 | N18 | 97.1° | 64.4° |
C23 | C22 | C27 | H19 | 178.6° | 179.7° |
CL2 | C23 | C22 | S19 | 1.2° | 0.3° |
C22 | S19 | O21 | O20 | 117.7° | 122.9° |
C22 | S19 | O21 | N18 | 125.6° | 114.1° |
C22 | S19 | O20 | N18 | 147.4° | 114.1° |
C22 | S19 | N18 | C15 | 3.2° | 61.2° |
C22 | S19 | N18 | H18 | 126.4° | 118.7° |
S19 | C22 | C27 | H19 | 1.7° | 0.0° |
O21 | S19 | O20 | N18 | 106.8° | 123.0° |
O21 | S19 | N18 | C15 | 104.5° | 174.8° |
O21 | S19 | N18 | H18 | 18.7° | 5.2° |
O20 | S19 | N18 | C15 | 147.7° | 52.3° |
O20 | S19 | N18 | H18 | 89.1° | 127.8° |
S19 | N18 | C15 | C16 | 0.3° | 133.7° |
S19 | N18 | C15 | H18 | 123.2° | 180.0° |
S19 | N18 | C15 | C14 | 175.8° | 46.0° |
C17 | C16 | C15 | H15 | 180.0° | 180.0° |
C17 | C16 | C15 | N18 | 166.9° | 180.0° |
C16 | C17 | C12 | H14 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 8.3° | 0.2° |
C16 | C17 | C12 | C2 | 178.0° | 180.0° |
C16 | C17 | C12 | C13 | 9.7° | 0.2° |
C16 | C15 | N18 | C14 | 175.4° | 179.7° |
C15 | C16 | C17 | C12 | 11.1° | 0.0° |
C16 | C15 | C14 | C13 | 4.7° | 0.2° |
C15 | C16 | C17 | H14 | 168.9° | 180.0° |
C16 | C15 | C14 | H17 | 175.3° | 179.7° |
C16 | C15 | N18 | H18 | 122.8° | 46.3° |
N18 | C15 | C14 | C13 | 171.0° | 180.0° |
N18 | C15 | C16 | H15 | 13.1° | 0.0° |
N18 | C15 | C14 | H17 | 9.0° | 0.0° |
C17 | C12 | C2 | N3 | 3.3° | 179.8° |
C17 | C12 | C2 | C13 | 168.1° | 179.7° |
C17 | C12 | C13 | C14 | 5.5° | 0.2° |
C17 | C12 | C2 | C1 | 167.4° | 0.3° |
C12 | C17 | C16 | H15 | 168.9° | 180.0° |
C17 | C12 | C13 | H16 | 174.5° | 179.7° |
C15 | C14 | C13 | C12 | 3.2° | 0.0° |
C15 | C14 | C13 | H17 | 180.0° | 180.0° |
C14 | C15 | C16 | H15 | 171.7° | 179.7° |
C15 | C14 | C13 | H16 | 176.8° | 180.0° |
C14 | C15 | N18 | H18 | 52.6° | 134.0° |
N7 | C6 | N3 | C5 | 179.8° | 179.9° |
N7 | C6 | N3 | C2 | 175.9° | 179.7° |
C6 | N7 | N8 | C9 | 2.6° | 0.0° |
N7 | C6 | C5 | C9 | 1.6° | 0.0° |
N7 | C6 | C5 | C4 | 175.6° | 180.0° |
C6 | N7 | N8 | H13 | 177.4° | 179.9° |
N8 | N7 | C6 | N3 | 179.3° | 180.0° |
N8 | N7 | C6 | C5 | 0.6° | 0.0° |
N7 | N8 | C9 | H13 | 180.0° | 179.9° |
N7 | N8 | C9 | C5 | 3.7° | 0.0° |
N7 | N8 | C9 | H12 | 176.3° | 180.0° |
C6 | N3 | C2 | C12 | 173.7° | 179.7° |
C6 | N3 | C2 | C1 | 9.1° | 0.3° |
N3 | C6 | C5 | C9 | 178.5° | 180.0° |
N3 | C6 | C5 | C4 | 4.5° | 0.1° |
N3 | C2 | C12 | C1 | 164.1° | 180.0° |
N3 | C2 | C12 | C13 | 164.8° | 0.0° |
C2 | N3 | C6 | C5 | 3.9° | 0.2° |
N3 | C2 | C1 | C4 | 6.1° | 0.0° |
N3 | C2 | C1 | H1 | 173.8° | 180.0° |
C2 | C12 | C13 | C14 | 174.1° | 180.0° |
C12 | C2 | C1 | C4 | 170.5° | 179.9° |
C12 | C2 | C1 | H1 | 9.5° | 0.0° |
C2 | C12 | C17 | H14 | 2.0° | 0.0° |
C2 | C12 | C13 | H16 | 5.9° | 0.0° |
C12 | C13 | C14 | H16 | 180.0° | 180.0° |
C13 | C12 | C2 | C1 | 0.7° | 180.0° |
C13 | C12 | C17 | H14 | 170.3° | 179.8° |
C12 | C13 | C14 | H17 | 176.8° | 180.0° |
C6 | C5 | C9 | N8 | 3.1° | 0.0° |
C6 | C5 | C9 | C4 | 172.7° | 180.0° |
C6 | C5 | C4 | C1 | 7.1° | 0.2° |
C6 | C5 | C4 | C10 | 179.8° | 180.0° |
C6 | C5 | C9 | H12 | 176.9° | 180.0° |
N8 | C9 | C5 | H12 | 180.0° | 180.0° |
N8 | C9 | C5 | C4 | 175.8° | 180.0° |
C2 | C1 | C4 | C5 | 1.8° | 0.2° |
C2 | C1 | C4 | H1 | 180.0° | 180.0° |
C2 | C1 | C4 | C10 | 174.9° | 179.9° |
C9 | C5 | C4 | C1 | 179.0° | 179.8° |
C9 | C5 | C4 | C10 | 7.9° | 0.1° |
C5 | C9 | N8 | H13 | 176.4° | 179.9° |
C5 | C4 | C1 | C10 | 173.1° | 179.7° |
C5 | C4 | C10 | O11 | 5.9° | 0.0° |
C5 | C4 | C10 | N30 | 177.3° | 180.0° |
C5 | C4 | C1 | H1 | 178.2° | 179.8° |
C4 | C5 | C9 | H12 | 4.2° | 0.0° |
C1 | C4 | C10 | O11 | 167.0° | 179.8° |
C1 | C4 | C10 | N30 | 9.8° | 0.3° |
C4 | C10 | O11 | N30 | 176.6° | 180.0° |
C4 | C10 | N30 | C31 | 178.7° | 180.0° |
C10 | C4 | C1 | H1 | 5.1° | 0.0° |
C4 | C10 | N30 | H11 | 1.3° | 0.0° |
O11 | C10 | N30 | C31 | 4.5° | 0.0° |
O11 | C10 | N30 | H11 | 175.5° | 180.0° |
C10 | N30 | C31 | H11 | 180.0° | 180.0° |
C10 | N30 | C31 | C32 | 82.0° | 86.5° |
C10 | N30 | C31 | C35 | 162.4° | 160.0° |
C10 | N30 | C31 | H10 | 40.1° | 36.8° |
N30 | C31 | C32 | C35 | 118.7° | 118.4° |
N30 | C31 | C32 | H10 | 122.6° | 123.2° |
N30 | C31 | C32 | N33 | 136.5° | 155.7° |
N30 | C31 | C35 | H10 | 122.9° | 123.3° |
N30 | C31 | C35 | C34 | 110.2° | 140.3° |
N30 | C31 | C35 | H2 | 8.9° | 100.8° |
N30 | C31 | C35 | H3 | 130.6° | 21.2° |
N30 | C31 | C32 | H8 | 104.3° | 37.4° |
N30 | C31 | C32 | H9 | 17.3° | 85.6° |
C31 | C32 | N33 | H8 | 119.2° | 118.4° |
C31 | C32 | N33 | H9 | 119.2° | 118.5° |
C32 | C31 | C35 | H10 | 118.8° | 118.3° |
C31 | C32 | N33 | C34 | 38.1° | 39.1° |
C32 | C31 | C35 | C34 | 8.1° | 21.9° |
C32 | C31 | C35 | H2 | 127.2° | 140.8° |
C32 | C31 | C35 | H3 | 111.0° | 97.1° |
C31 | C32 | N33 | H6 | 81.1° | 81.4° |
C31 | C32 | H8 | H9 | 122.4° | 123.1° |
C32 | C31 | N30 | H11 | 98.0° | 93.5° |
N33 | C32 | C31 | C35 | 17.8° | 37.3° |
C32 | N33 | C34 | H6 | 119.2° | 120.5° |
C32 | N33 | C34 | C35 | 43.6° | 25.3° |
C32 | N33 | C34 | H4 | 162.6° | 94.0° |
C32 | N33 | C34 | H5 | 75.5° | 144.7° |
N33 | C32 | H8 | H9 | 122.4° | 123.1° |
N33 | C32 | C31 | H10 | 100.9° | 81.0° |
C31 | C35 | C34 | N33 | 31.1° | 1.2° |
C31 | C35 | C34 | H2 | 119.1° | 118.9° |
C31 | C35 | C34 | H3 | 119.1° | 119.0° |
C31 | C35 | H2 | H3 | 122.5° | 122.1° |
C31 | C35 | C34 | H4 | 150.1° | 118.1° |
C31 | C35 | C34 | H5 | 88.0° | 120.6° |
C35 | C31 | C32 | H8 | 137.0° | 81.0° |
C35 | C31 | C32 | H9 | 101.4° | 155.9° |
C35 | C31 | N30 | H11 | 17.6° | 19.9° |
N33 | C34 | C35 | H4 | 119.0° | 119.3° |
N33 | C34 | C35 | H5 | 119.1° | 119.4° |
N33 | C34 | C35 | H2 | 150.2° | 117.7° |
N33 | C34 | C35 | H3 | 88.0° | 120.2° |
N33 | C34 | H4 | H5 | 122.8° | 121.2° |
C34 | N33 | C32 | H8 | 157.3° | 79.3° |
C34 | N33 | C32 | H9 | 81.1° | 157.7° |
C34 | C35 | H2 | H3 | 122.5° | 122.1° |
C35 | C34 | H4 | H5 | 122.8° | 121.2° |
C35 | C34 | N33 | H6 | 75.6° | 95.3° |
C34 | C35 | C31 | H10 | 126.9° | 96.4° |
H2 | C35 | C34 | H4 | 90.8° | 123.0° |
H2 | C35 | C34 | H5 | 31.1° | 1.7° |
H2 | C35 | C31 | H10 | 114.0° | 22.5° |
H3 | C35 | C34 | H4 | 31.0° | 0.9° |
H3 | C35 | C34 | H5 | 152.9° | 120.4° |
H3 | C35 | C31 | H10 | 7.7° | 144.5° |
H4 | C34 | N33 | H6 | 43.4° | 145.4° |
H5 | C34 | N33 | H6 | 165.3° | 24.2° |
H6 | N33 | C32 | H8 | 38.1° | 160.2° |
H6 | N33 | C32 | H9 | 159.7° | 37.1° |
H8 | C32 | C31 | H10 | 18.3° | 160.7° |
H9 | C32 | C31 | H10 | 139.9° | 37.6° |
H10 | C31 | N30 | H11 | 140.0° | 143.2° |
H12 | C9 | N8 | H13 | 3.7° | 0.1° |
H14 | C17 | C16 | H15 | 11.1° | 0.0° |
H16 | C13 | C14 | H17 | 3.2° | 0.0° |
H19 | C27 | C26 | H20 | 0.6° | 0.0° |
H20 | C26 | C25 | H21 | 0.7° | 0.0° |