RR3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N21 | C20 | trip | 1.14Å | 1.13Å | |
C20 | C19 | sing | 1.47Å | 1.53Å | |
C19 | C18 | sing | 1.51Å | 1.53Å | |
C22 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
O13 | S11 | doub | 1.42Å | 1.46Å | |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.52Å | |
S11 | C14 | sing | 1.81Å | 1.79Å | |
S11 | O12 | doub | 1.42Å | 1.47Å | |
S11 | N10 | sing | 1.66Å | 1.68Å | |
N10 | C09 | sing | 1.38Å | 1.43Å | |
C01 | N02 | sing | 1.46Å | 1.45Å | |
C09 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
C09 | N08 | sing | 1.33Å | 1.33Å | Aromatic |
N02 | C24 | sing | 1.37Å | 1.34Å | Aromatic |
N02 | N03 | sing | 1.40Å | 1.34Å | Aromatic |
C24 | C05 | sing | 1.41Å | 1.37Å | Aromatic |
N08 | C07 | doub | 1.32Å | 1.34Å | Aromatic |
N03 | C04 | doub | 1.30Å | 1.31Å | Aromatic |
C05 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
C05 | N06 | doub | 1.34Å | 1.34Å | Aromatic |
C07 | N06 | sing | 1.31Å | 1.31Å | Aromatic |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N21 | C20 | C19 | 179.2° | 180.0° |
C20 | C19 | C18 | 112.3° | 109.5° |
C20 | C19 | H191 | 108.8° | 109.5° |
C20 | C19 | H192 | 108.8° | 109.5° |
C19 | C18 | C22 | 120.7° | 120.0° |
C19 | C18 | C17 | 119.6° | 120.0° |
C18 | C19 | H191 | 108.7° | 109.4° |
C18 | C19 | H192 | 108.8° | 109.5° |
C18 | C22 | C23 | 118.9° | 120.0° |
C22 | C18 | C17 | 119.7° | 120.0° |
C18 | C22 | H221 | 120.5° | 120.0° |
C22 | C23 | C15 | 121.1° | 120.0° |
C23 | C22 | H221 | 120.6° | 120.0° |
C22 | C23 | H231 | 119.4° | 120.0° |
C18 | C17 | C16 | 121.2° | 120.0° |
C18 | C17 | H171 | 119.4° | 120.0° |
C23 | C15 | C16 | 120.0° | 120.0° |
C23 | C15 | C14 | 120.2° | 120.0° |
C15 | C23 | H231 | 119.5° | 120.0° |
O13 | S11 | C14 | 111.0° | 110.6° |
O13 | S11 | O12 | 108.0° | 121.0° |
O13 | S11 | N10 | 112.0° | 104.3° |
C17 | C16 | C15 | 119.1° | 120.0° |
C17 | C16 | H161 | 120.4° | 120.0° |
C16 | C17 | H171 | 119.4° | 120.0° |
C16 | C15 | C14 | 119.7° | 120.0° |
C15 | C16 | H161 | 120.5° | 120.0° |
C15 | C14 | S11 | 110.6° | 109.4° |
C15 | C14 | H141 | 109.2° | 109.5° |
C15 | C14 | H142 | 109.2° | 109.5° |
C14 | S11 | O12 | 107.7° | 110.6° |
C14 | S11 | N10 | 103.9° | 104.5° |
S11 | C14 | H141 | 109.2° | 109.4° |
S11 | C14 | H142 | 109.2° | 109.4° |
O12 | S11 | N10 | 114.2° | 104.3° |
S11 | N10 | C09 | 120.1° | 120.0° |
S11 | N10 | H101 | 106.7° | 120.0° |
N10 | C09 | C24 | 117.9° | 120.7° |
N10 | C09 | N08 | 122.9° | 120.8° |
C09 | N10 | H101 | 106.7° | 120.0° |
C01 | N02 | C24 | 125.2° | 126.0° |
C01 | N02 | N03 | 123.8° | 126.0° |
N02 | C01 | H013 | 109.5° | 109.5° |
N02 | C01 | H011 | 109.5° | 109.4° |
N02 | C01 | H012 | 109.4° | 109.5° |
C24 | C09 | N08 | 119.2° | 118.5° |
C09 | C24 | N02 | 132.9° | 134.8° |
C09 | C24 | C05 | 118.7° | 118.4° |
C09 | N08 | C07 | 119.8° | 121.2° |
C24 | N02 | N03 | 111.0° | 108.0° |
N02 | C24 | C05 | 108.3° | 106.8° |
N02 | N03 | C04 | 107.3° | 109.7° |
C24 | C05 | C04 | 103.7° | 106.9° |
C24 | C05 | N06 | 119.7° | 118.7° |
N08 | C07 | N06 | 122.6° | 122.6° |
N08 | C07 | H071 | 118.7° | 118.7° |
N03 | C04 | C05 | 109.7° | 108.8° |
N03 | C04 | H041 | 125.2° | 125.6° |
C04 | C05 | N06 | 136.5° | 134.4° |
C05 | C04 | H041 | 125.2° | 125.6° |
C05 | N06 | C07 | 119.8° | 120.6° |
N06 | C07 | H071 | 118.7° | 118.7° |
H141 | C14 | H142 | 109.5° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N21 | C20 | C19 | C18 | 109.0° | 178.2° |
N21 | C20 | C19 | H191 | 130.6° | 61.9° |
N21 | C20 | C19 | H192 | 11.4° | 58.2° |
C20 | C19 | C18 | H191 | 120.4° | 120.0° |
C20 | C19 | C18 | H192 | 120.5° | 120.0° |
C20 | C19 | C18 | C22 | 14.6° | 89.7° |
C20 | C19 | C18 | C17 | 164.9° | 90.0° |
C20 | C19 | H191 | H192 | 118.7° | 120.0° |
C19 | C18 | C22 | C17 | 179.5° | 179.7° |
C19 | C18 | C22 | C23 | 179.1° | 179.7° |
C19 | C18 | C17 | C16 | 179.7° | 180.0° |
C19 | C18 | C17 | H171 | 0.3° | 0.1° |
C18 | C19 | H191 | H192 | 118.7° | 120.0° |
C19 | C18 | C22 | H221 | 0.9° | 0.3° |
C18 | C22 | C23 | H221 | 180.0° | 180.0° |
C18 | C22 | C23 | C15 | 0.7° | 0.0° |
C22 | C18 | C17 | C16 | 0.2° | 0.3° |
C22 | C18 | C17 | H171 | 179.8° | 179.6° |
C22 | C18 | C19 | H191 | 135.1° | 30.3° |
C22 | C18 | C19 | H192 | 105.8° | 150.3° |
C18 | C22 | C23 | H231 | 179.3° | 179.9° |
C23 | C22 | C18 | C17 | 0.4° | 0.0° |
C22 | C23 | C15 | H231 | 180.0° | 179.9° |
C22 | C23 | C15 | C16 | 0.5° | 0.3° |
C22 | C23 | C15 | C14 | 178.7° | 179.6° |
C18 | C17 | C16 | H171 | 180.0° | 179.9° |
C18 | C17 | C16 | C15 | 0.4° | 0.6° |
C18 | C17 | C16 | H161 | 179.6° | 179.9° |
C17 | C18 | C19 | H191 | 44.5° | 150.0° |
C17 | C18 | C19 | H192 | 74.7° | 30.0° |
C17 | C18 | C22 | H221 | 179.6° | 180.0° |
C23 | C15 | C16 | C17 | 0.1° | 0.6° |
C23 | C15 | C16 | C14 | 179.2° | 179.9° |
C23 | C15 | C14 | S11 | 101.2° | 90.1° |
C23 | C15 | C16 | H161 | 179.9° | 179.9° |
C23 | C15 | C14 | H141 | 138.7° | 29.9° |
C23 | C15 | C14 | H142 | 19.0° | 150.0° |
C15 | C23 | C22 | H221 | 179.3° | 180.0° |
O13 | S11 | C14 | C15 | 47.2° | 68.4° |
O13 | S11 | C14 | O12 | 118.1° | 136.7° |
O13 | S11 | C14 | N10 | 120.5° | 111.6° |
O13 | S11 | O12 | N10 | 125.3° | 116.7° |
O13 | S11 | N10 | C09 | 158.2° | 178.9° |
O13 | S11 | C14 | H141 | 167.4° | 51.6° |
O13 | S11 | C14 | H142 | 72.9° | 171.6° |
O13 | S11 | N10 | H101 | 36.7° | 1.1° |
C17 | C16 | C15 | H161 | 180.0° | 179.3° |
C17 | C16 | C15 | C14 | 179.3° | 179.3° |
C16 | C15 | C14 | S11 | 79.7° | 90.0° |
C15 | C16 | C17 | H171 | 179.5° | 179.3° |
C16 | C15 | C14 | H141 | 40.5° | 150.0° |
C16 | C15 | C14 | H142 | 160.2° | 29.9° |
C16 | C15 | C23 | H231 | 179.5° | 179.6° |
C15 | C14 | S11 | H141 | 120.2° | 120.0° |
C15 | C14 | S11 | H142 | 120.2° | 120.0° |
C15 | C14 | S11 | O12 | 165.3° | 68.3° |
C15 | C14 | S11 | N10 | 73.3° | 180.0° |
C14 | C15 | C16 | H161 | 0.8° | 0.0° |
C15 | C14 | H141 | H142 | 119.5° | 120.1° |
C14 | C15 | C23 | H231 | 1.3° | 0.4° |
C14 | S11 | O12 | N10 | 114.8° | 111.8° |
C14 | S11 | N10 | C09 | 82.0° | 65.0° |
S11 | C14 | H141 | H142 | 119.5° | 119.9° |
C14 | S11 | N10 | H101 | 156.5° | 115.0° |
O12 | S11 | N10 | C09 | 35.0° | 51.2° |
O12 | S11 | C14 | H141 | 74.6° | 171.7° |
O12 | S11 | C14 | H142 | 45.1° | 51.7° |
O12 | S11 | N10 | H101 | 86.5° | 128.9° |
S11 | N10 | C09 | H101 | 121.5° | 179.9° |
S11 | N10 | C09 | C24 | 159.1° | 172.9° |
S11 | N10 | C09 | N08 | 23.1° | 7.1° |
N10 | S11 | C14 | H141 | 46.9° | 60.0° |
N10 | S11 | C14 | H142 | 166.6° | 60.0° |
N10 | C09 | C24 | N08 | 177.9° | 180.0° |
N10 | C09 | C24 | N02 | 2.7° | 0.0° |
N10 | C09 | C24 | C05 | 180.0° | 180.0° |
N10 | C09 | N08 | C07 | 179.6° | 180.0° |
C01 | N02 | C24 | C09 | 2.8° | 0.1° |
C01 | N02 | C24 | N03 | 179.3° | 179.8° |
C01 | N02 | C24 | C05 | 179.7° | 180.0° |
C01 | N02 | N03 | C04 | 179.7° | 179.8° |
N02 | C01 | H013 | H011 | 120.0° | 120.0° |
N02 | C01 | H013 | H012 | 120.0° | 120.1° |
N02 | C01 | H011 | H012 | 120.0° | 120.0° |
C09 | C24 | N02 | C05 | 177.5° | 179.9° |
C09 | C24 | N02 | N03 | 177.9° | 179.8° |
C24 | C09 | N08 | C07 | 1.8° | 0.0° |
C09 | C24 | C05 | C04 | 178.2° | 180.0° |
C09 | C24 | C05 | N06 | 1.5° | 0.1° |
C24 | C09 | N10 | H101 | 37.6° | 7.2° |
N08 | C09 | C24 | N02 | 179.4° | 180.0° |
N08 | C09 | C24 | C05 | 2.1° | 0.1° |
C09 | N08 | C07 | N06 | 0.8° | 0.0° |
C09 | N08 | C07 | H071 | 179.2° | 180.0° |
N08 | C09 | N10 | H101 | 144.6° | 172.8° |
C24 | N02 | N03 | C04 | 0.4° | 0.4° |
N02 | C24 | C05 | C04 | 0.3° | 0.1° |
N02 | C24 | C05 | N06 | 179.4° | 180.0° |
C24 | N02 | C01 | H013 | 179.2° | 84.2° |
C24 | N02 | C01 | H011 | 60.8° | 155.8° |
C24 | N02 | C01 | H012 | 59.2° | 35.9° |
N03 | N02 | C24 | C05 | 0.4° | 0.2° |
N02 | N03 | C04 | C05 | 0.2° | 0.4° |
N03 | N02 | C01 | H013 | 0.0° | 95.6° |
N03 | N02 | C01 | H011 | 120.0° | 24.4° |
N03 | N02 | C01 | H012 | 120.0° | 144.4° |
N02 | N03 | C04 | H041 | 179.8° | 179.9° |
C24 | C05 | C04 | N03 | 0.1° | 0.3° |
C24 | C05 | C04 | N06 | 179.6° | 179.9° |
C24 | C05 | N06 | C07 | 0.5° | 0.0° |
C24 | C05 | C04 | H041 | 180.0° | 180.0° |
N08 | C07 | N06 | C05 | 0.2° | 0.0° |
N08 | C07 | N06 | H071 | 180.0° | 180.0° |
N03 | C04 | C05 | H041 | 180.0° | 179.7° |
N03 | C04 | C05 | N06 | 179.5° | 179.8° |
C04 | C05 | N06 | C07 | 179.0° | 179.9° |
N06 | C05 | C04 | H041 | 0.5° | 0.1° |
C05 | N06 | C07 | H071 | 179.8° | 180.0° |
H161 | C16 | C17 | H171 | 0.4° | 0.0° |
H013 | C01 | H011 | H012 | 120.0° | 120.0° |
H221 | C22 | C23 | H231 | 0.7° | 0.1° |