RXX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C02 | O06 | sing | 1.34Å | 1.34Å | Aromatic |
C02 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
O06 | C05 | sing | 1.35Å | 1.33Å | Aromatic |
S23 | C07 | sing | 1.76Å | 1.63Å | Aromatic |
S23 | C22 | sing | 1.76Å | 1.60Å | Aromatic |
C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
C05 | C07 | sing | 1.47Å | 1.52Å | |
C05 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
C07 | N08 | doub | 1.30Å | 1.39Å | Aromatic |
C22 | C09 | doub | 1.34Å | 1.42Å | Aromatic |
N08 | C09 | sing | 1.31Å | 1.47Å | Aromatic |
C09 | C10 | sing | 1.51Å | 1.54Å | |
C10 | N11 | sing | 1.47Å | 1.46Å | |
C12 | N11 | sing | 1.36Å | 1.33Å | Aromatic |
C12 | N13 | doub | 1.30Å | 1.34Å | Aromatic |
N11 | C21 | sing | 1.37Å | 1.34Å | Aromatic |
N13 | C14 | sing | 1.36Å | 1.35Å | Aromatic |
C21 | C14 | doub | 1.40Å | 1.36Å | Aromatic |
C21 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
N20 | C18 | doub | 1.32Å | 1.31Å | Aromatic |
C15 | N16 | sing | 1.38Å | 1.43Å | |
C15 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
C18 | N17 | sing | 1.33Å | 1.32Å | Aromatic |
C18 | N19 | sing | 1.39Å | 1.43Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
N16 | H161 | sing | 0.97Å | 1.00Å | |
N16 | H162 | sing | 0.97Å | 1.00Å | |
N19 | H192 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | O06 | 124.3° | 125.6° |
C01 | C02 | C03 | 127.8° | 125.6° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.4° | 109.5° |
C02 | C01 | H013 | 109.4° | 109.5° |
O06 | C02 | C03 | 107.9° | 108.8° |
C02 | O06 | C05 | 110.8° | 109.4° |
C02 | C03 | C04 | 106.8° | 107.1° |
C02 | C03 | H031 | 126.6° | 126.4° |
O06 | C05 | C07 | 118.7° | 126.0° |
O06 | C05 | C04 | 107.5° | 108.1° |
C07 | S23 | C22 | 96.2° | 89.9° |
S23 | C07 | C05 | 121.3° | 125.5° |
S23 | C07 | N08 | 112.4° | 109.0° |
S23 | C22 | C09 | 112.1° | 108.3° |
S23 | C22 | H221 | 124.0° | 125.9° |
C03 | C04 | C05 | 107.0° | 106.7° |
C04 | C03 | H031 | 126.6° | 126.5° |
C03 | C04 | H041 | 126.5° | 126.7° |
C07 | C05 | C04 | 133.7° | 125.9° |
C05 | C07 | N08 | 126.2° | 125.5° |
C05 | C04 | H041 | 126.5° | 126.6° |
C07 | N08 | C09 | 109.7° | 117.0° |
C22 | C09 | N08 | 109.5° | 115.9° |
C22 | C09 | C10 | 123.4° | 122.0° |
C09 | C22 | H221 | 123.9° | 125.9° |
N08 | C09 | C10 | 127.0° | 122.1° |
C09 | C10 | N11 | 111.4° | 109.5° |
C09 | C10 | H101 | 109.0° | 109.5° |
C09 | C10 | H102 | 109.0° | 109.5° |
C10 | N11 | C12 | 125.3° | 126.3° |
C10 | N11 | C21 | 126.7° | 126.3° |
N11 | C10 | H101 | 109.0° | 109.4° |
N11 | C10 | H102 | 109.0° | 109.4° |
N11 | C12 | N13 | 109.3° | 110.0° |
C12 | N11 | C21 | 107.9° | 107.5° |
N11 | C12 | H121 | 125.3° | 125.0° |
C12 | N13 | C14 | 107.5° | 109.4° |
N13 | C12 | H121 | 125.3° | 125.0° |
N11 | C21 | C14 | 107.6° | 106.0° |
N11 | C21 | N20 | 132.1° | 134.8° |
N13 | C14 | C21 | 107.6° | 107.1° |
N13 | C14 | C15 | 135.0° | 134.5° |
C14 | C21 | N20 | 120.3° | 119.2° |
C21 | C14 | C15 | 117.3° | 118.3° |
C21 | N20 | C18 | 119.0° | 120.6° |
C14 | C15 | N16 | 120.3° | 120.7° |
C14 | C15 | N17 | 120.2° | 118.5° |
N20 | C18 | N17 | 123.7° | 122.2° |
N20 | C18 | N19 | 118.5° | 118.9° |
N16 | C15 | N17 | 119.4° | 120.7° |
C15 | N16 | H161 | 109.5° | 120.0° |
C15 | N16 | H162 | 109.5° | 120.0° |
C15 | N17 | C18 | 119.4° | 121.1° |
N17 | C18 | N19 | 117.8° | 118.9° |
C18 | N19 | H192 | 109.5° | 120.0° |
C18 | N19 | H191 | 109.4° | 120.1° |
H101 | C10 | H102 | 109.5° | 109.5° |
H012 | C01 | H011 | 109.5° | 109.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H161 | N16 | H162 | 109.5° | 120.0° |
H192 | N19 | H191 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | O06 | C03 | 179.7° | 179.8° |
C01 | C02 | O06 | C05 | 179.5° | 179.8° |
C01 | C02 | C03 | C04 | 179.5° | 180.0° |
C02 | C01 | H012 | H011 | 120.0° | 120.0° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 119.9° | 120.0° |
C01 | C02 | C03 | H031 | 0.5° | 0.1° |
O06 | C02 | C03 | C04 | 0.2° | 0.3° |
C02 | O06 | C05 | C07 | 179.1° | 179.8° |
C02 | O06 | C05 | C04 | 0.2° | 0.4° |
O06 | C02 | C01 | H012 | 0.0° | 0.0° |
O06 | C02 | C01 | H011 | 120.0° | 120.0° |
O06 | C02 | C01 | H013 | 120.0° | 120.0° |
O06 | C02 | C03 | H031 | 179.8° | 179.8° |
C03 | C02 | O06 | C05 | 0.3° | 0.4° |
C02 | C03 | C04 | H031 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C03 | C02 | C01 | H012 | 179.7° | 179.7° |
C03 | C02 | C01 | H011 | 59.7° | 59.7° |
C03 | C02 | C01 | H013 | 60.3° | 60.3° |
C02 | C03 | C04 | H041 | 179.9° | 180.0° |
O06 | C05 | C07 | S23 | 47.8° | 180.0° |
O06 | C05 | C04 | C03 | 0.1° | 0.3° |
O06 | C05 | C07 | C04 | 179.1° | 179.7° |
O06 | C05 | C07 | N08 | 128.1° | 0.3° |
O06 | C05 | C04 | H041 | 179.9° | 179.8° |
S23 | C07 | C05 | N08 | 175.9° | 179.7° |
S23 | C07 | C05 | C04 | 133.2° | 0.3° |
C07 | S23 | C22 | C09 | 0.0° | 0.2° |
S23 | C07 | N08 | C09 | 1.9° | 0.2° |
C07 | S23 | C22 | H221 | 180.0° | 179.8° |
C22 | S23 | C07 | C05 | 177.6° | 180.0° |
C22 | S23 | C07 | N08 | 1.1° | 0.3° |
S23 | C22 | C09 | H221 | 180.0° | 180.0° |
S23 | C22 | C09 | N08 | 1.1° | 0.1° |
S23 | C22 | C09 | C10 | 179.2° | 180.0° |
C03 | C04 | C05 | C07 | 179.1° | 180.0° |
C03 | C04 | C05 | H041 | 180.0° | 180.0° |
C05 | C07 | N08 | C09 | 178.1° | 180.0° |
C07 | C05 | C04 | H041 | 0.9° | 0.0° |
C04 | C05 | C07 | N08 | 50.9° | 180.0° |
C05 | C04 | C03 | H031 | 179.9° | 179.9° |
C07 | N08 | C09 | C22 | 1.9° | 0.1° |
C07 | N08 | C09 | C10 | 179.9° | 179.8° |
C22 | C09 | N08 | C10 | 178.0° | 179.9° |
C22 | C09 | C10 | N11 | 100.1° | 125.0° |
C22 | C09 | C10 | H101 | 139.6° | 115.1° |
C22 | C09 | C10 | H102 | 20.2° | 5.0° |
N08 | C09 | C10 | N11 | 82.2° | 54.9° |
N08 | C09 | C10 | H101 | 38.1° | 65.1° |
N08 | C09 | C10 | H102 | 157.5° | 174.8° |
N08 | C09 | C22 | H221 | 178.9° | 179.9° |
C09 | C10 | N11 | H101 | 120.3° | 120.0° |
C09 | C10 | N11 | H102 | 120.3° | 120.0° |
C09 | C10 | N11 | C12 | 50.1° | 95.0° |
C09 | C10 | N11 | C21 | 130.5° | 85.5° |
C09 | C10 | H101 | H102 | 119.1° | 120.1° |
C10 | C09 | C22 | H221 | 0.8° | 0.0° |
C10 | N11 | C12 | C21 | 179.4° | 179.6° |
C10 | N11 | C12 | N13 | 179.8° | 180.0° |
C10 | N11 | C21 | C14 | 179.9° | 179.6° |
C10 | N11 | C21 | N20 | 0.3° | 0.5° |
C10 | N11 | C12 | H121 | 0.2° | 0.0° |
N11 | C10 | H101 | H102 | 119.1° | 119.9° |
N11 | C12 | N13 | H121 | 180.0° | 180.0° |
N11 | C12 | N13 | C14 | 0.0° | 0.7° |
C12 | N11 | C21 | C14 | 0.5° | 0.0° |
C12 | N11 | C21 | N20 | 179.7° | 179.1° |
C12 | N11 | C10 | H101 | 170.4° | 145.0° |
C12 | N11 | C10 | H102 | 70.1° | 25.0° |
N13 | C12 | N11 | C21 | 0.3° | 0.4° |
C12 | N13 | C14 | C21 | 0.3° | 0.7° |
C12 | N13 | C14 | C15 | 179.8° | 179.8° |
N11 | C21 | C14 | N13 | 0.5° | 0.4° |
N11 | C21 | C14 | N20 | 179.8° | 179.2° |
N11 | C21 | C14 | C15 | 179.9° | 180.0° |
N11 | C21 | N20 | C18 | 179.8° | 179.5° |
C21 | N11 | C12 | H121 | 179.7° | 179.6° |
C21 | N11 | C10 | H101 | 10.2° | 34.5° |
C21 | N11 | C10 | H102 | 109.2° | 154.5° |
N13 | C14 | C21 | C15 | 179.6° | 179.6° |
N13 | C14 | C21 | N20 | 179.7° | 179.6° |
N13 | C14 | C15 | N16 | 1.4° | 0.0° |
N13 | C14 | C15 | N17 | 179.9° | 180.0° |
C14 | N13 | C12 | H121 | 180.0° | 179.3° |
C14 | C21 | N20 | C18 | 0.5° | 0.5° |
C21 | C14 | C15 | N16 | 179.1° | 179.4° |
C21 | C14 | C15 | N17 | 0.4° | 0.5° |
N20 | C21 | C14 | C15 | 0.1° | 0.8° |
C21 | N20 | C18 | N17 | 1.2° | 0.0° |
C21 | N20 | C18 | N19 | 178.6° | 179.7° |
C14 | C15 | N16 | N17 | 178.7° | 180.0° |
C14 | C15 | N17 | C18 | 1.1° | 0.1° |
C14 | C15 | N16 | H161 | 178.7° | 180.0° |
C14 | C15 | N16 | H162 | 61.3° | 0.1° |
N20 | C18 | N17 | C15 | 1.6° | 0.2° |
N20 | C18 | N17 | N19 | 177.4° | 179.8° |
N20 | C18 | N19 | H192 | 0.0° | 179.7° |
N20 | C18 | N19 | H191 | 120.0° | 0.3° |
N16 | C15 | N17 | C18 | 179.8° | 179.9° |
C15 | N16 | H161 | H162 | 120.0° | 179.9° |
C15 | N17 | C18 | N19 | 179.0° | 180.0° |
N17 | C15 | N16 | H161 | 0.0° | 0.0° |
N17 | C15 | N16 | H162 | 120.0° | 179.9° |
N17 | C18 | N19 | H192 | 177.5° | 0.0° |
N17 | C18 | N19 | H191 | 62.4° | 180.0° |
C18 | N19 | H192 | H191 | 120.0° | 180.0° |
H012 | C01 | H011 | H013 | 120.0° | 120.0° |
H031 | C03 | C04 | H041 | 0.1° | 0.0° |