R0P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C17 | C15 | sing | 1.53Å | 1.53Å | |
O13 | C12 | doub | 1.22Å | 1.19Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
O03 | S02 | doub | 1.42Å | 1.47Å | |
C15 | N14 | sing | 1.46Å | 1.47Å | |
C12 | N14 | sing | 1.35Å | 1.44Å | |
C12 | N11 | sing | 1.35Å | 1.44Å | |
N14 | C18 | sing | 1.39Å | 1.48Å | |
C10 | N11 | sing | 1.46Å | 1.48Å | |
C10 | C09 | sing | 1.51Å | 1.55Å | |
S02 | C05 | sing | 1.81Å | 1.83Å | |
S02 | O04 | doub | 1.42Å | 1.47Å | |
S02 | C01 | sing | 1.81Å | 1.83Å | |
C07 | C06 | sing | 1.53Å | 1.55Å | |
C07 | N08 | sing | 1.46Å | 1.48Å | |
N11 | C23 | sing | 1.39Å | 1.48Å | |
C05 | C06 | sing | 1.53Å | 1.55Å | |
C18 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
C09 | N08 | sing | 1.37Å | 1.35Å | Aromatic |
C09 | C24 | doub | 1.34Å | 1.39Å | Aromatic |
N08 | C30 | sing | 1.37Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C25 | sing | 1.46Å | 1.43Å | Aromatic |
C30 | C29 | doub | 1.39Å | 1.43Å | Aromatic |
C30 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
C22 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.39Å | 1.43Å | Aromatic |
C20 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
C28 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
C26 | N27 | sing | 1.32Å | 1.33Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C22 | H7 | sing | 1.08Å | 1.08Å | |
C24 | H8 | sing | 1.08Å | 1.08Å | |
C26 | H9 | sing | 1.08Å | 1.08Å | |
C28 | H10 | sing | 1.08Å | 1.08Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.09Å | 1.10Å | |
C01 | H13 | sing | 1.09Å | 1.10Å | |
C05 | H14 | sing | 1.09Å | 1.10Å | |
C05 | H15 | sing | 1.09Å | 1.10Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C06 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
C07 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C15 | 60.2° | 60.0° |
C17 | C16 | C15 | 60.1° | 60.0° |
C16 | C17 | H4 | 120.0° | 117.5° |
C16 | C17 | H5 | 120.0° | 117.5° |
C17 | C16 | H20 | 120.0° | 117.5° |
C17 | C16 | H21 | 120.0° | 117.5° |
C17 | C15 | C16 | 59.7° | 60.0° |
C17 | C15 | N14 | 138.8° | 117.5° |
C17 | C15 | H3 | 109.0° | 117.5° |
C15 | C17 | H4 | 120.0° | 117.5° |
C15 | C17 | H5 | 120.0° | 117.5° |
O13 | C12 | N14 | 125.8° | 125.2° |
O13 | C12 | N11 | 126.2° | 125.2° |
C16 | C15 | N14 | 118.3° | 117.5° |
C16 | C15 | H3 | 108.9° | 117.5° |
C15 | C16 | H20 | 120.0° | 117.5° |
C15 | C16 | H21 | 120.0° | 117.5° |
O03 | S02 | C05 | 110.5° | 108.6° |
O03 | S02 | O04 | 101.8° | 119.2° |
O03 | S02 | C01 | 110.9° | 108.6° |
C15 | N14 | C12 | 124.9° | 125.8° |
C15 | N14 | C18 | 127.2° | 125.8° |
N14 | C15 | H3 | 109.7° | 115.5° |
N14 | C12 | N11 | 108.0° | 109.7° |
C12 | N14 | C18 | 107.9° | 108.4° |
C12 | N11 | C10 | 126.1° | 125.9° |
C12 | N11 | C23 | 108.2° | 108.3° |
N14 | C18 | C23 | 108.0° | 106.9° |
N14 | C18 | C19 | 134.0° | 134.5° |
N11 | C10 | C09 | 109.7° | 109.5° |
C10 | N11 | C23 | 125.7° | 125.8° |
N11 | C10 | H1 | 109.4° | 109.5° |
N11 | C10 | H2 | 109.4° | 109.5° |
C10 | C09 | N08 | 126.4° | 125.0° |
C10 | C09 | C24 | 125.9° | 125.0° |
C09 | C10 | H1 | 109.4° | 109.5° |
C09 | C10 | H2 | 109.4° | 109.4° |
C05 | S02 | O04 | 112.0° | 108.6° |
C05 | S02 | C01 | 110.0° | 101.9° |
S02 | C05 | C06 | 110.4° | 109.5° |
S02 | C05 | H14 | 109.2° | 109.4° |
S02 | C05 | H15 | 109.2° | 109.5° |
O04 | S02 | C01 | 111.5° | 108.6° |
S02 | C01 | H11 | 109.5° | 109.5° |
S02 | C01 | H12 | 109.5° | 109.5° |
S02 | C01 | H13 | 109.5° | 109.5° |
C06 | C07 | N08 | 112.6° | 109.5° |
C07 | C06 | C05 | 110.7° | 109.5° |
C07 | C06 | H16 | 109.2° | 109.4° |
C07 | C06 | H17 | 109.2° | 109.5° |
C06 | C07 | H18 | 108.7° | 109.5° |
C06 | C07 | H19 | 108.7° | 109.5° |
C07 | N08 | C09 | 125.1° | 125.0° |
C07 | N08 | C30 | 124.9° | 125.1° |
N08 | C07 | H18 | 108.7° | 109.5° |
N08 | C07 | H19 | 108.7° | 109.4° |
N11 | C23 | C18 | 107.9° | 106.7° |
N11 | C23 | C22 | 132.7° | 134.3° |
C06 | C05 | H14 | 109.2° | 109.5° |
C06 | C05 | H15 | 109.2° | 109.5° |
C05 | C06 | H16 | 109.1° | 109.4° |
C05 | C06 | H17 | 109.2° | 109.5° |
C23 | C18 | C19 | 118.0° | 118.6° |
C18 | C23 | C22 | 119.4° | 119.0° |
C18 | C19 | C20 | 119.7° | 118.8° |
C18 | C19 | H22 | 120.2° | 120.6° |
N08 | C09 | C24 | 107.7° | 110.0° |
C09 | N08 | C30 | 110.0° | 109.9° |
C09 | C24 | C25 | 108.0° | 106.9° |
C09 | C24 | H8 | 126.0° | 126.6° |
N08 | C30 | C29 | 133.0° | 134.6° |
N08 | C30 | C25 | 108.3° | 107.3° |
C23 | C22 | N21 | 120.5° | 120.4° |
C23 | C22 | H7 | 119.7° | 119.8° |
C19 | C20 | N21 | 120.4° | 121.1° |
C19 | C20 | H6 | 119.8° | 119.5° |
C20 | C19 | H22 | 120.2° | 120.6° |
C24 | C25 | C30 | 106.0° | 105.9° |
C24 | C25 | C26 | 134.4° | 134.9° |
C25 | C24 | H8 | 126.0° | 126.5° |
C29 | C30 | C25 | 118.7° | 118.1° |
C30 | C29 | C28 | 118.2° | 118.9° |
C30 | C29 | H23 | 120.9° | 120.6° |
C30 | C25 | C26 | 119.6° | 119.1° |
C22 | N21 | C20 | 122.1° | 122.1° |
N21 | C22 | H7 | 119.7° | 119.8° |
C29 | C28 | N27 | 121.5° | 121.5° |
C29 | C28 | H10 | 119.2° | 119.2° |
C28 | C29 | H23 | 120.9° | 120.5° |
C25 | C26 | N27 | 119.9° | 120.1° |
C25 | C26 | H9 | 120.0° | 119.9° |
N21 | C20 | H6 | 119.8° | 119.4° |
C28 | N27 | C26 | 122.1° | 122.2° |
N27 | C28 | H10 | 119.2° | 119.3° |
N27 | C26 | H9 | 120.0° | 120.0° |
H1 | C10 | H2 | 109.4° | 109.5° |
H4 | C17 | H5 | 109.5° | 115.6° |
H11 | C01 | H12 | 109.4° | 109.4° |
H11 | C01 | H13 | 109.4° | 109.5° |
H12 | C01 | H13 | 109.5° | 109.5° |
H14 | C05 | H15 | 109.5° | 109.4° |
H16 | C06 | H17 | 109.4° | 109.5° |
H18 | C07 | H19 | 109.5° | 109.4° |
H20 | C16 | H21 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C15 | H4 | 109.5° | 107.5° |
C16 | C17 | C15 | H5 | 109.5° | 107.5° |
C17 | C16 | C15 | H20 | 109.5° | 107.5° |
C17 | C16 | C15 | H21 | 109.5° | 107.5° |
C16 | C17 | C15 | N14 | 99.6° | 107.5° |
C16 | C17 | C15 | H3 | 101.3° | 107.5° |
C16 | C17 | H4 | H5 | 144.6° | 145.7° |
C17 | C16 | H20 | H21 | 144.7° | 145.7° |
C17 | C15 | N14 | H3 | 158.9° | 145.7° |
C17 | C15 | N14 | C12 | 41.1° | 54.3° |
C17 | C15 | N14 | C18 | 138.8° | 124.3° |
C15 | C17 | H4 | H5 | 144.6° | 145.7° |
O13 | C12 | N14 | C15 | 0.3° | 0.0° |
O13 | C12 | N14 | N11 | 179.6° | 180.0° |
O13 | C12 | N14 | C18 | 179.8° | 178.7° |
O13 | C12 | N11 | C10 | 0.4° | 0.7° |
O13 | C12 | N11 | C23 | 179.7° | 179.2° |
C16 | C15 | N14 | H3 | 125.8° | 145.7° |
C16 | C15 | N14 | C12 | 116.4° | 14.4° |
C16 | C15 | N14 | C18 | 63.5° | 167.1° |
C15 | C16 | H20 | H21 | 144.7° | 145.7° |
O03 | S02 | C05 | O04 | 112.7° | 131.0° |
O03 | S02 | C05 | C01 | 122.7° | 114.5° |
O03 | S02 | O04 | C01 | 118.2° | 125.0° |
O03 | S02 | C05 | C06 | 96.9° | 70.4° |
O03 | S02 | C01 | H11 | 180.0° | 54.5° |
O03 | S02 | C01 | H12 | 60.0° | 174.5° |
O03 | S02 | C01 | H13 | 60.0° | 65.5° |
O03 | S02 | C05 | H14 | 23.2° | 49.6° |
O03 | S02 | C05 | H15 | 142.9° | 169.5° |
C15 | N14 | C12 | C18 | 179.9° | 178.8° |
C15 | N14 | C12 | N11 | 179.9° | 180.0° |
C15 | N14 | C18 | C23 | 179.9° | 180.0° |
C15 | N14 | C18 | C19 | 0.0° | 0.9° |
N14 | C15 | C17 | H4 | 9.9° | 145.0° |
N14 | C15 | C17 | H5 | 150.8° | 0.0° |
N14 | C15 | C16 | H20 | 118.1° | 0.0° |
N14 | C15 | C16 | H21 | 23.0° | 145.0° |
N14 | C12 | N11 | C10 | 179.9° | 179.3° |
N14 | C12 | N11 | C23 | 0.2° | 0.8° |
C12 | N14 | C18 | C23 | 0.2° | 1.2° |
C12 | N14 | C18 | C19 | 179.9° | 179.7° |
C12 | N14 | C15 | H3 | 117.9° | 160.1° |
N11 | C12 | N14 | C18 | 0.2° | 1.3° |
C12 | N11 | C10 | C23 | 179.9° | 179.9° |
C12 | N11 | C10 | C09 | 107.9° | 84.8° |
C12 | N11 | C23 | C18 | 0.1° | 0.0° |
C12 | N11 | C23 | C22 | 179.9° | 179.1° |
C12 | N11 | C10 | H1 | 132.1° | 35.3° |
C12 | N11 | C10 | H2 | 12.2° | 155.3° |
N14 | C18 | C23 | N11 | 0.1° | 0.7° |
N14 | C18 | C23 | C19 | 179.9° | 179.3° |
N14 | C18 | C23 | C22 | 180.0° | 180.0° |
N14 | C18 | C19 | C20 | 180.0° | 179.5° |
C18 | N14 | C15 | H3 | 62.2° | 21.4° |
N14 | C18 | C19 | H22 | 0.0° | 0.5° |
N11 | C10 | C09 | H1 | 120.1° | 120.0° |
N11 | C10 | C09 | H2 | 120.0° | 120.0° |
C10 | N11 | C23 | C18 | 180.0° | 180.0° |
N11 | C10 | C09 | N08 | 63.5° | 154.1° |
N11 | C10 | C09 | C24 | 116.6° | 25.9° |
C10 | N11 | C23 | C22 | 0.0° | 0.9° |
N11 | C10 | H1 | H2 | 119.8° | 120.0° |
C10 | C09 | N08 | C07 | 0.4° | 0.1° |
C09 | C10 | N11 | C23 | 72.2° | 95.2° |
C10 | C09 | N08 | C24 | 179.9° | 180.0° |
C10 | C09 | N08 | C30 | 179.7° | 179.8° |
C10 | C09 | C24 | C25 | 179.7° | 180.0° |
C09 | C10 | H1 | H2 | 119.9° | 120.0° |
C10 | C09 | C24 | H8 | 0.3° | 0.2° |
C05 | S02 | O04 | C01 | 123.7° | 110.0° |
S02 | C05 | C06 | C07 | 143.1° | 175.1° |
S02 | C05 | C06 | H14 | 120.1° | 120.0° |
S02 | C05 | C06 | H15 | 120.1° | 120.0° |
C05 | S02 | C01 | H11 | 57.5° | 60.0° |
C05 | S02 | C01 | H12 | 62.4° | 60.0° |
C05 | S02 | C01 | H13 | 177.5° | 180.0° |
S02 | C05 | H14 | H15 | 119.6° | 120.0° |
S02 | C05 | C06 | H16 | 22.9° | 64.9° |
S02 | C05 | C06 | H17 | 96.7° | 55.1° |
O04 | S02 | C05 | C06 | 15.8° | 60.6° |
O04 | S02 | C01 | H11 | 67.4° | 174.4° |
O04 | S02 | C01 | H12 | 172.6° | 54.5° |
O04 | S02 | C01 | H13 | 52.6° | 65.5° |
O04 | S02 | C05 | H14 | 135.9° | 179.4° |
O04 | S02 | C05 | H15 | 104.4° | 59.4° |
C01 | S02 | C05 | C06 | 140.4° | 175.1° |
S02 | C01 | H11 | H12 | 120.0° | 120.0° |
S02 | C01 | H11 | H13 | 120.0° | 120.0° |
S02 | C01 | H12 | H13 | 120.0° | 120.0° |
C01 | S02 | C05 | H14 | 99.5° | 64.9° |
C01 | S02 | C05 | H15 | 20.2° | 55.0° |
C06 | C07 | N08 | H18 | 120.5° | 120.0° |
C06 | C07 | N08 | H19 | 120.5° | 120.0° |
C07 | C06 | C05 | H16 | 120.2° | 119.9° |
C07 | C06 | C05 | H17 | 120.2° | 120.0° |
C06 | C07 | N08 | C09 | 107.3° | 94.9° |
C06 | C07 | N08 | C30 | 73.5° | 85.5° |
C07 | C06 | C05 | H14 | 23.0° | 64.9° |
C07 | C06 | C05 | H15 | 96.7° | 55.1° |
C07 | C06 | H16 | H17 | 119.4° | 120.0° |
C06 | C07 | H18 | H19 | 118.6° | 120.0° |
N08 | C07 | C06 | C05 | 132.5° | 175.1° |
C07 | N08 | C09 | C30 | 179.3° | 179.7° |
C07 | N08 | C09 | C24 | 179.4° | 180.0° |
C07 | N08 | C30 | C29 | 0.5° | 0.3° |
C07 | N08 | C30 | C25 | 179.4° | 179.9° |
N08 | C07 | C06 | H16 | 107.3° | 65.0° |
N08 | C07 | C06 | H17 | 12.3° | 55.0° |
N08 | C07 | H18 | H19 | 118.6° | 120.0° |
N11 | C23 | C18 | C22 | 180.0° | 179.3° |
N11 | C23 | C18 | C19 | 180.0° | 180.0° |
N11 | C23 | C22 | N21 | 179.9° | 179.6° |
C23 | N11 | C10 | H1 | 47.8° | 144.8° |
C23 | N11 | C10 | H2 | 167.7° | 24.8° |
N11 | C23 | C22 | H7 | 0.1° | 0.5° |
C06 | C05 | H14 | H15 | 119.6° | 120.0° |
C05 | C06 | H16 | H17 | 119.4° | 120.0° |
C05 | C06 | C07 | H18 | 107.0° | 55.0° |
C05 | C06 | C07 | H19 | 12.1° | 65.0° |
C23 | C18 | C19 | C20 | 0.1° | 0.5° |
C18 | C23 | C22 | N21 | 0.1° | 0.6° |
C18 | C23 | C22 | H7 | 179.9° | 179.5° |
C23 | C18 | C19 | H22 | 179.9° | 179.5° |
C19 | C18 | C23 | C22 | 0.0° | 0.8° |
C18 | C19 | C20 | H22 | 180.0° | 180.0° |
C18 | C19 | C20 | N21 | 0.1° | 0.0° |
C18 | C19 | C20 | H6 | 179.9° | 179.7° |
N08 | C09 | C24 | C25 | 0.2° | 0.0° |
C09 | N08 | C30 | C29 | 179.8° | 180.0° |
C09 | N08 | C30 | C25 | 0.1° | 0.4° |
N08 | C09 | C10 | H1 | 176.5° | 34.0° |
N08 | C09 | C10 | H2 | 56.5° | 85.9° |
N08 | C09 | C24 | H8 | 179.9° | 179.7° |
C09 | N08 | C07 | H18 | 13.2° | 25.1° |
C09 | N08 | C07 | H19 | 132.2° | 145.1° |
C24 | C09 | N08 | C30 | 0.2° | 0.3° |
C09 | C24 | C25 | H8 | 180.0° | 179.8° |
C09 | C24 | C25 | C30 | 0.1° | 0.2° |
C09 | C24 | C25 | C26 | 180.0° | 179.8° |
C24 | C09 | C10 | H1 | 3.4° | 145.9° |
C24 | C09 | C10 | H2 | 123.3° | 94.1° |
N08 | C30 | C25 | C24 | 0.0° | 0.4° |
N08 | C30 | C29 | C25 | 179.9° | 179.6° |
N08 | C30 | C29 | C28 | 179.9° | 179.5° |
N08 | C30 | C25 | C26 | 179.9° | 179.7° |
C30 | N08 | C07 | H18 | 166.0° | 154.5° |
C30 | N08 | C07 | H19 | 46.9° | 34.6° |
N08 | C30 | C29 | H23 | 0.1° | 0.4° |
C23 | C22 | N21 | H7 | 180.0° | 179.9° |
C23 | C22 | N21 | C20 | 0.1° | 0.1° |
C19 | C20 | N21 | C22 | 0.0° | 0.2° |
C19 | C20 | N21 | H6 | 180.0° | 179.7° |
C24 | C25 | C30 | C29 | 179.9° | 180.0° |
C24 | C25 | C30 | C26 | 179.9° | 180.0° |
C24 | C25 | C26 | N27 | 179.9° | 179.9° |
C24 | C25 | C26 | H9 | 0.1° | 0.0° |
C30 | C29 | C28 | H23 | 180.0° | 179.9° |
C29 | C30 | C25 | C26 | 0.2° | 0.0° |
C30 | C29 | C28 | N27 | 0.0° | 0.1° |
C30 | C29 | C28 | H10 | 179.9° | 180.0° |
C25 | C30 | C29 | C28 | 0.2° | 0.1° |
C30 | C25 | C26 | N27 | 0.1° | 0.0° |
C30 | C25 | C24 | H8 | 179.9° | 180.0° |
C30 | C25 | C26 | H9 | 180.0° | 180.0° |
C25 | C30 | C29 | H23 | 179.8° | 179.9° |
C22 | N21 | C20 | H6 | 180.0° | 179.9° |
C29 | C28 | N27 | H10 | 180.0° | 179.8° |
C29 | C28 | N27 | C26 | 0.1° | 0.2° |
C25 | C26 | N27 | C28 | 0.1° | 0.1° |
C25 | C26 | N27 | H9 | 180.0° | 180.0° |
C26 | C25 | C24 | H8 | 0.1° | 0.1° |
C20 | N21 | C22 | H7 | 179.9° | 180.0° |
N21 | C20 | C19 | H22 | 179.9° | 180.0° |
C28 | N27 | C26 | H9 | 179.9° | 179.9° |
N27 | C28 | C29 | H23 | 180.0° | 180.0° |
C26 | N27 | C28 | H10 | 179.9° | 180.0° |
H3 | C15 | C17 | H4 | 149.2° | 0.0° |
H3 | C15 | C17 | H5 | 8.2° | 145.0° |
H3 | C15 | C16 | H20 | 8.1° | 145.0° |
H3 | C15 | C16 | H21 | 149.1° | 0.0° |
H4 | C17 | C16 | H20 | 141.0° | 145.0° |
H4 | C17 | C16 | H21 | 0.0° | 0.0° |
H5 | C17 | C16 | H20 | 0.0° | 0.0° |
H5 | C17 | C16 | H21 | 141.0° | 145.0° |
H6 | C20 | C19 | H22 | 0.1° | 0.3° |
H10 | C28 | C29 | H23 | 0.0° | 0.1° |
H11 | C01 | H12 | H13 | 120.0° | 120.1° |
H14 | C05 | C06 | H16 | 97.2° | 55.1° |
H14 | C05 | C06 | H17 | 143.2° | 175.1° |
H15 | C05 | C06 | H16 | 143.0° | 175.0° |
H15 | C05 | C06 | H17 | 23.5° | 64.9° |
H16 | C06 | C07 | H18 | 13.2° | 175.0° |
H16 | C06 | C07 | H19 | 132.2° | 55.0° |
H17 | C06 | C07 | H18 | 132.8° | 65.0° |
H17 | C06 | C07 | H19 | 108.2° | 175.0° |