8VP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | C26 | sing | 1.53Å | 1.53Å | |
C24 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
N25 | C20 | sing | 1.32Å | 1.38Å | Aromatic |
C26 | C23 | sing | 1.51Å | 1.51Å | |
C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | N17 | sing | 1.47Å | 1.49Å | |
C16 | C15 | sing | 1.53Å | 1.54Å | |
C20 | N17 | sing | 1.38Å | 1.47Å | |
C20 | N21 | doub | 1.32Å | 1.39Å | Aromatic |
N17 | C18 | sing | 1.47Å | 1.48Å | |
C22 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
C15 | C14 | sing | 1.53Å | 1.53Å | |
C18 | C19 | sing | 1.53Å | 1.54Å | |
C14 | C19 | sing | 1.53Å | 1.56Å | |
C14 | C12 | sing | 1.51Å | 1.53Å | |
C12 | N13 | doub | 1.29Å | 1.34Å | Aromatic |
C12 | S11 | sing | 1.71Å | 1.77Å | Aromatic |
N13 | C9 | sing | 1.32Å | 1.45Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.58Å | |
C9 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
S11 | C10 | sing | 1.76Å | 1.71Å | Aromatic |
C8 | O7 | sing | 1.43Å | 1.45Å | |
O7 | C6 | sing | 1.36Å | 1.39Å | |
C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | N28 | sing | 1.40Å | 1.48Å | |
N32 | N28 | sing | 1.41Å | 1.40Å | Aromatic |
N32 | N31 | doub | 1.29Å | 1.31Å | Aromatic |
N28 | C29 | sing | 1.35Å | 1.40Å | Aromatic |
N31 | N30 | sing | 1.28Å | 1.37Å | Aromatic |
C29 | N30 | doub | 1.31Å | 1.34Å | Aromatic |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C19 | H2 | sing | 1.09Å | 1.10Å | |
C19 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C26 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.08Å | 1.08Å | |
C2 | H16 | sing | 1.08Å | 1.08Å | |
C4 | H17 | sing | 1.08Å | 1.08Å | |
C5 | H18 | sing | 1.08Å | 1.08Å | |
C8 | H19 | sing | 1.09Å | 1.10Å | |
C8 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.09Å | 1.10Å | |
C29 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C26 | C23 | 114.6° | 109.5° |
C27 | C26 | H13 | 108.2° | 109.4° |
C27 | C26 | H14 | 108.2° | 109.5° |
C26 | C27 | H21 | 109.5° | 109.4° |
C26 | C27 | H22 | 109.5° | 109.5° |
C26 | C27 | H23 | 109.5° | 109.4° |
N25 | C24 | C23 | 125.9° | 119.2° |
C24 | N25 | C20 | 118.9° | 120.7° |
N25 | C24 | H12 | 117.1° | 120.4° |
C24 | C23 | C26 | 123.9° | 120.7° |
C24 | C23 | C22 | 111.1° | 118.6° |
C23 | C24 | H12 | 117.0° | 120.4° |
N25 | C20 | N17 | 120.5° | 119.2° |
N25 | C20 | N21 | 120.0° | 121.6° |
C26 | C23 | C22 | 125.1° | 120.8° |
C23 | C26 | H13 | 108.2° | 109.5° |
C23 | C26 | H14 | 108.2° | 109.5° |
C23 | C22 | N21 | 126.2° | 119.2° |
C23 | C22 | H1 | 116.9° | 120.4° |
N17 | C16 | C15 | 118.0° | 109.5° |
C16 | N17 | C20 | 121.4° | 111.0° |
C16 | N17 | C18 | 107.9° | 111.2° |
N17 | C16 | H7 | 107.3° | 109.5° |
N17 | C16 | H8 | 107.3° | 109.5° |
C16 | C15 | C14 | 114.5° | 109.3° |
C15 | C16 | H7 | 107.3° | 109.4° |
C15 | C16 | H8 | 107.3° | 109.4° |
C16 | C15 | H9 | 108.2° | 109.5° |
C16 | C15 | H10 | 108.2° | 109.5° |
N17 | C20 | N21 | 119.5° | 119.2° |
C20 | N17 | C18 | 121.9° | 111.0° |
C20 | N21 | C22 | 117.9° | 120.7° |
N17 | C18 | C19 | 114.9° | 109.5° |
N17 | C18 | H4 | 108.1° | 109.5° |
N17 | C18 | H5 | 108.1° | 109.5° |
N21 | C22 | H1 | 116.9° | 120.4° |
C15 | C14 | C19 | 108.6° | 109.2° |
C15 | C14 | C12 | 113.6° | 109.5° |
C14 | C15 | H9 | 108.2° | 109.5° |
C14 | C15 | H10 | 108.2° | 109.5° |
C15 | C14 | H11 | 108.2° | 109.5° |
C18 | C19 | C14 | 115.1° | 109.3° |
C18 | C19 | H2 | 108.1° | 109.5° |
C18 | C19 | H3 | 108.1° | 109.5° |
C19 | C18 | H4 | 108.1° | 109.4° |
C19 | C18 | H5 | 108.1° | 109.5° |
C19 | C14 | C12 | 110.2° | 109.5° |
C14 | C19 | H2 | 108.1° | 109.5° |
C14 | C19 | H3 | 108.0° | 109.6° |
C19 | C14 | H11 | 107.8° | 109.5° |
C14 | C12 | N13 | 131.1° | 124.9° |
C14 | C12 | S11 | 116.7° | 124.9° |
C12 | C14 | H11 | 108.2° | 109.6° |
N13 | C12 | S11 | 112.2° | 110.2° |
C12 | N13 | C9 | 112.6° | 117.1° |
C12 | S11 | C10 | 89.9° | 90.3° |
N13 | C9 | C8 | 124.1° | 122.8° |
N13 | C9 | C10 | 111.2° | 114.5° |
C8 | C9 | C10 | 124.7° | 122.8° |
C9 | C8 | O7 | 116.9° | 109.5° |
C9 | C8 | H19 | 107.6° | 109.5° |
C9 | C8 | H20 | 107.6° | 109.5° |
C9 | C10 | S11 | 114.0° | 108.0° |
C9 | C10 | H6 | 123.0° | 126.0° |
S11 | C10 | H6 | 123.0° | 126.1° |
C8 | O7 | C6 | 120.8° | 117.0° |
O7 | C8 | H19 | 107.6° | 109.4° |
O7 | C8 | H20 | 107.6° | 109.5° |
O7 | C6 | C5 | 124.4° | 120.0° |
O7 | C6 | C1 | 120.9° | 120.0° |
C6 | C5 | C4 | 122.5° | 120.0° |
C5 | C6 | C1 | 114.7° | 120.0° |
C6 | C5 | H18 | 118.7° | 120.0° |
C5 | C4 | C3 | 122.8° | 120.0° |
C5 | C4 | H17 | 118.6° | 120.0° |
C4 | C5 | H18 | 118.8° | 120.0° |
C6 | C1 | C2 | 122.7° | 120.0° |
C6 | C1 | H15 | 118.6° | 120.0° |
C4 | C3 | C2 | 115.2° | 120.0° |
C4 | C3 | N28 | 122.1° | 120.0° |
C3 | C4 | H17 | 118.6° | 120.0° |
C1 | C2 | C3 | 122.0° | 120.0° |
C2 | C1 | H15 | 118.6° | 120.0° |
C1 | C2 | H16 | 119.0° | 120.0° |
C2 | C3 | N28 | 122.7° | 120.0° |
C3 | C2 | H16 | 119.0° | 120.0° |
C3 | N28 | N32 | 125.8° | 127.4° |
C3 | N28 | C29 | 130.0° | 127.4° |
N28 | N32 | N31 | 108.1° | 106.7° |
N32 | N28 | C29 | 104.2° | 105.2° |
N32 | N31 | N30 | 111.9° | 110.2° |
N28 | C29 | N30 | 110.6° | 107.3° |
N28 | C29 | H24 | 124.7° | 126.3° |
N31 | N30 | C29 | 105.1° | 110.6° |
N30 | C29 | H24 | 124.7° | 126.4° |
H2 | C19 | H3 | 109.4° | 109.5° |
H4 | C18 | H5 | 109.5° | 109.4° |
H7 | C16 | H8 | 109.5° | 109.5° |
H9 | C15 | H10 | 109.5° | 109.5° |
H13 | C26 | H14 | 109.5° | 109.5° |
H19 | C8 | H20 | 109.5° | 109.5° |
H21 | C27 | H22 | 109.4° | 109.5° |
H21 | C27 | H23 | 109.5° | 109.5° |
H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C26 | C23 | C24 | 102.4° | 90.1° |
C27 | C26 | C23 | H13 | 120.7° | 119.9° |
C27 | C26 | C23 | H14 | 120.7° | 120.1° |
C27 | C26 | C23 | C22 | 77.6° | 90.0° |
C27 | C26 | H13 | H14 | 117.7° | 120.0° |
C26 | C27 | H21 | H22 | 120.0° | 120.0° |
C26 | C27 | H21 | H23 | 120.0° | 119.9° |
C26 | C27 | H22 | H23 | 120.0° | 120.0° |
N25 | C24 | C23 | H12 | 180.0° | 179.8° |
N25 | C24 | C23 | C26 | 180.0° | 180.0° |
N25 | C24 | C23 | C22 | 0.1° | 0.1° |
C24 | N25 | C20 | N17 | 179.7° | 180.0° |
C24 | N25 | C20 | N21 | 0.2° | 0.5° |
C23 | C24 | N25 | C20 | 0.1° | 0.2° |
C24 | C23 | C26 | C22 | 179.9° | 179.9° |
C24 | C23 | C22 | N21 | 0.1° | 0.1° |
C24 | C23 | C22 | H1 | 179.9° | 179.7° |
C24 | C23 | C26 | H13 | 18.3° | 150.0° |
C24 | C23 | C26 | H14 | 136.9° | 30.0° |
N25 | C20 | N17 | C16 | 12.2° | 124.8° |
N25 | C20 | N17 | N21 | 179.6° | 179.5° |
N25 | C20 | N17 | C18 | 155.7° | 0.5° |
N25 | C20 | N21 | C22 | 0.2° | 0.5° |
C20 | N25 | C24 | H12 | 179.9° | 180.0° |
C26 | C23 | C22 | N21 | 180.0° | 180.0° |
C26 | C23 | C22 | H1 | 0.0° | 0.2° |
C26 | C23 | C24 | H12 | 0.0° | 0.2° |
C23 | C26 | H13 | H14 | 117.7° | 120.0° |
C23 | C26 | C27 | H21 | 180.0° | 60.0° |
C23 | C26 | C27 | H22 | 60.0° | 60.0° |
C23 | C26 | C27 | H23 | 60.0° | 180.0° |
C23 | C22 | N21 | C20 | 0.1° | 0.2° |
C23 | C22 | N21 | H1 | 180.0° | 179.8° |
C22 | C23 | C24 | H12 | 179.9° | 179.7° |
C22 | C23 | C26 | H13 | 161.6° | 29.9° |
C22 | C23 | C26 | H14 | 43.1° | 149.9° |
N17 | C16 | C15 | H7 | 121.2° | 120.0° |
N17 | C16 | C15 | H8 | 121.2° | 120.0° |
C16 | N17 | C20 | C18 | 143.5° | 124.3° |
C16 | N17 | C20 | N21 | 168.3° | 55.7° |
N17 | C16 | C15 | C14 | 27.9° | 59.2° |
C16 | N17 | C18 | C19 | 60.7° | 61.7° |
C16 | N17 | C18 | H4 | 178.4° | 58.3° |
C16 | N17 | C18 | H5 | 60.0° | 178.2° |
N17 | C16 | H7 | H8 | 116.1° | 120.0° |
N17 | C16 | C15 | H9 | 92.8° | 60.8° |
N17 | C16 | C15 | H10 | 148.6° | 179.1° |
C15 | C16 | N17 | C20 | 119.9° | 174.1° |
C15 | C16 | N17 | C18 | 28.1° | 61.7° |
C16 | C15 | C14 | H9 | 120.7° | 119.9° |
C16 | C15 | C14 | H10 | 120.7° | 120.0° |
C16 | C15 | C14 | C19 | 51.6° | 57.6° |
C16 | C15 | C14 | C12 | 174.6° | 177.5° |
C15 | C16 | H7 | H8 | 116.2° | 119.9° |
C16 | C15 | H9 | H10 | 117.7° | 120.1° |
C16 | C15 | C14 | H11 | 65.2° | 62.3° |
N17 | C20 | N21 | C22 | 179.8° | 180.0° |
C20 | N17 | C18 | C19 | 87.1° | 174.1° |
C20 | N17 | C18 | H4 | 33.8° | 65.9° |
C20 | N17 | C18 | H5 | 152.2° | 54.1° |
C20 | N17 | C16 | H7 | 118.9° | 54.1° |
C20 | N17 | C16 | H8 | 1.3° | 65.9° |
N21 | C20 | N17 | C18 | 24.7° | 180.0° |
C20 | N21 | C22 | H1 | 179.9° | 180.0° |
N17 | C18 | C19 | H4 | 120.8° | 120.0° |
N17 | C18 | C19 | H5 | 120.8° | 120.1° |
N17 | C18 | C19 | C14 | 35.9° | 59.1° |
N17 | C18 | C19 | H2 | 84.9° | 179.1° |
N17 | C18 | C19 | H3 | 156.8° | 60.8° |
N17 | C18 | H4 | H5 | 117.5° | 120.0° |
C18 | N17 | C16 | H7 | 93.1° | 178.3° |
C18 | N17 | C16 | H8 | 149.3° | 58.2° |
C15 | C14 | C19 | C18 | 20.7° | 57.6° |
C15 | C14 | C19 | C12 | 125.0° | 119.9° |
C15 | C14 | C19 | H11 | 117.1° | 119.9° |
C15 | C14 | C12 | H11 | 120.2° | 120.1° |
C15 | C14 | C12 | N13 | 17.2° | 120.0° |
C15 | C14 | C12 | S11 | 162.7° | 59.7° |
C15 | C14 | C19 | H2 | 141.5° | 177.6° |
C15 | C14 | C19 | H3 | 100.2° | 62.3° |
C14 | C15 | C16 | H7 | 149.1° | 179.2° |
C14 | C15 | C16 | H8 | 93.3° | 60.9° |
C14 | C15 | H9 | H10 | 117.7° | 120.1° |
C18 | C19 | C14 | H2 | 120.8° | 120.0° |
C18 | C19 | C14 | H3 | 120.8° | 119.9° |
C18 | C19 | C14 | C12 | 145.6° | 177.5° |
C18 | C19 | H2 | H3 | 117.5° | 120.0° |
C19 | C18 | H4 | H5 | 117.5° | 120.0° |
C18 | C19 | C14 | H11 | 96.4° | 62.3° |
C19 | C14 | C12 | H11 | 117.7° | 120.2° |
C19 | C14 | C12 | N13 | 139.3° | 120.3° |
C19 | C14 | C12 | S11 | 40.6° | 60.0° |
C14 | C19 | H2 | H3 | 117.4° | 120.1° |
C14 | C19 | C18 | H4 | 156.8° | 60.9° |
C14 | C19 | C18 | H5 | 84.8° | 179.2° |
C19 | C14 | C15 | H9 | 69.1° | 62.3° |
C19 | C14 | C15 | H10 | 172.3° | 177.6° |
C14 | C12 | N13 | S11 | 179.9° | 179.7° |
C14 | C12 | N13 | C9 | 179.9° | 180.0° |
C14 | C12 | S11 | C10 | 180.0° | 179.9° |
C12 | C14 | C19 | H2 | 93.5° | 62.5° |
C12 | C14 | C19 | H3 | 24.8° | 57.6° |
C12 | C14 | C15 | H9 | 53.8° | 57.6° |
C12 | C14 | C15 | H10 | 64.7° | 62.5° |
C12 | N13 | C9 | C8 | 179.8° | 180.0° |
C12 | N13 | C9 | C10 | 0.2° | 0.0° |
N13 | C12 | S11 | C10 | 0.1° | 0.4° |
N13 | C12 | C14 | H11 | 103.0° | 0.2° |
S11 | C12 | N13 | C9 | 0.0° | 0.3° |
C12 | S11 | C10 | C9 | 0.2° | 0.4° |
C12 | S11 | C10 | H6 | 179.8° | 179.9° |
S11 | C12 | C14 | H11 | 77.0° | 179.8° |
N13 | C9 | C8 | C10 | 179.5° | 180.0° |
N13 | C9 | C10 | S11 | 0.3° | 0.3° |
N13 | C9 | C8 | O7 | 106.1° | 180.0° |
N13 | C9 | C10 | H6 | 179.7° | 180.0° |
N13 | C9 | C8 | H19 | 14.9° | 60.0° |
N13 | C9 | C8 | H20 | 132.8° | 60.0° |
C8 | C9 | C10 | S11 | 179.9° | 179.7° |
C9 | C8 | O7 | H19 | 121.1° | 120.0° |
C9 | C8 | O7 | H20 | 121.1° | 120.0° |
C9 | C8 | O7 | C6 | 179.6° | 180.0° |
C8 | C9 | C10 | H6 | 0.1° | 0.0° |
C9 | C8 | H19 | H20 | 116.7° | 120.0° |
C9 | C10 | S11 | H6 | 180.0° | 179.7° |
C10 | C9 | C8 | O7 | 74.3° | 0.0° |
C10 | C9 | C8 | H19 | 164.6° | 120.0° |
C10 | C9 | C8 | H20 | 46.7° | 120.0° |
C8 | O7 | C6 | C5 | 24.0° | 180.0° |
C8 | O7 | C6 | C1 | 155.9° | 0.6° |
O7 | C8 | H19 | H20 | 116.6° | 120.0° |
O7 | C6 | C5 | C1 | 180.0° | 179.4° |
O7 | C6 | C5 | C4 | 179.9° | 180.0° |
O7 | C6 | C1 | C2 | 179.9° | 180.0° |
O7 | C6 | C1 | H15 | 0.0° | 0.3° |
O7 | C6 | C5 | H18 | 0.1° | 0.5° |
C6 | O7 | C8 | H19 | 59.3° | 60.0° |
C6 | O7 | C8 | H20 | 58.5° | 59.9° |
C6 | C5 | C4 | H18 | 180.0° | 179.5° |
C6 | C5 | C4 | C3 | 0.1° | 0.3° |
C5 | C6 | C1 | C2 | 0.1° | 0.5° |
C5 | C6 | C1 | H15 | 179.9° | 179.7° |
C6 | C5 | C4 | H17 | 179.9° | 179.7° |
C4 | C5 | C6 | C1 | 0.1° | 0.6° |
C5 | C4 | C3 | H17 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 0.0° | 0.0° |
C5 | C4 | C3 | N28 | 180.0° | 180.0° |
C6 | C1 | C2 | H15 | 180.0° | 179.7° |
C6 | C1 | C2 | C3 | 0.0° | 0.2° |
C6 | C1 | C2 | H16 | 180.0° | 179.7° |
C1 | C6 | C5 | H18 | 179.9° | 180.0° |
C4 | C3 | C2 | C1 | 0.1° | 0.0° |
C4 | C3 | C2 | N28 | 179.9° | 180.0° |
C4 | C3 | N28 | N32 | 7.1° | 180.0° |
C4 | C3 | N28 | C29 | 172.3° | 0.0° |
C4 | C3 | C2 | H16 | 179.9° | 180.0° |
C3 | C4 | C5 | H18 | 179.9° | 179.8° |
C1 | C2 | C3 | H16 | 180.0° | 180.0° |
C1 | C2 | C3 | N28 | 180.0° | 180.0° |
C2 | C3 | N28 | N32 | 172.8° | 0.0° |
C2 | C3 | N28 | C29 | 7.8° | 180.0° |
C3 | C2 | C1 | H15 | 180.0° | 180.0° |
C2 | C3 | C4 | H17 | 180.0° | 180.0° |
C3 | N28 | N32 | C29 | 179.5° | 180.0° |
C3 | N28 | N32 | N31 | 179.7° | 179.8° |
C3 | N28 | C29 | N30 | 179.7° | 180.0° |
N28 | C3 | C2 | H16 | 0.0° | 0.0° |
N28 | C3 | C4 | H17 | 0.1° | 0.0° |
C3 | N28 | C29 | H24 | 0.3° | 0.3° |
N28 | N32 | N31 | N30 | 0.0° | 0.4° |
N32 | N28 | C29 | N30 | 0.2° | 0.0° |
N32 | N28 | C29 | H24 | 179.8° | 179.7° |
N31 | N32 | N28 | C29 | 0.2° | 0.3° |
N32 | N31 | N30 | C29 | 0.1° | 0.4° |
N28 | C29 | N30 | N31 | 0.2° | 0.2° |
N28 | C29 | N30 | H24 | 180.0° | 179.7° |
N31 | N30 | C29 | H24 | 179.8° | 180.0° |
H2 | C19 | C18 | H4 | 35.9° | 59.1° |
H2 | C19 | C18 | H5 | 154.3° | 60.8° |
H2 | C19 | C14 | H11 | 24.4° | 57.7° |
H3 | C19 | C18 | H4 | 82.4° | 179.2° |
H3 | C19 | C18 | H5 | 36.0° | 59.2° |
H3 | C19 | C14 | H11 | 142.7° | 177.8° |
H7 | C16 | C15 | H9 | 28.4° | 59.3° |
H7 | C16 | C15 | H10 | 90.2° | 60.8° |
H8 | C16 | C15 | H9 | 146.0° | 179.2° |
H8 | C16 | C15 | H10 | 27.4° | 59.1° |
H9 | C15 | C14 | H11 | 174.1° | 177.8° |
H10 | C15 | C14 | H11 | 55.5° | 57.7° |
H13 | C26 | C27 | H21 | 59.2° | 180.0° |
H13 | C26 | C27 | H22 | 60.7° | 60.0° |
H13 | C26 | C27 | H23 | 179.3° | 60.0° |
H14 | C26 | C27 | H21 | 59.3° | 60.0° |
H14 | C26 | C27 | H22 | 179.3° | 180.0° |
H14 | C26 | C27 | H23 | 60.7° | 59.9° |
H15 | C1 | C2 | H16 | 0.0° | 0.0° |
H17 | C4 | C5 | H18 | 0.1° | 0.3° |
H21 | C27 | H22 | H23 | 120.0° | 120.1° |