TDK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2B | PB | sing | 1.61Å | 1.51Å | |
O2B | H2B | sing | 0.97Å | 0.95Å | |
PB | O3B | sing | 1.61Å | 1.51Å | |
PB | O1B | doub | 1.48Å | 1.52Å | |
PB | O3A | sing | 1.61Å | 1.62Å | |
O3B | H3B | sing | 0.97Å | 0.95Å | |
O3A | PA | sing | 1.61Å | 1.62Å | |
PA | O1A | doub | 1.48Å | 1.50Å | |
PA | O2A | sing | 1.61Å | 1.51Å | |
PA | O7 | sing | 1.61Å | 1.61Å | |
O2A | H2A | sing | 0.97Å | 0.95Å | |
O7 | C7 | sing | 1.43Å | 1.44Å | |
C7 | C6 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
C5 | C4 | doub | 1.34Å | 1.40Å | Aromatic |
S1 | C2 | sing | 1.71Å | 1.74Å | Aromatic |
C4 | CM4 | sing | 1.51Å | 1.52Å | |
C4 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
CM4 | HM41 | sing | 1.09Å | 1.10Å | |
CM4 | HM42 | sing | 1.09Å | 1.10Å | |
CM4 | HM43 | sing | 1.09Å | 1.10Å | |
N3 | C2 | doub | 1.29Å | 1.37Å | Aromatic |
N3 | C7' | sing | 1.47Å | 1.48Å | |
C2 | CMA | sing | 1.51Å | 1.53Å | |
CMA | OM1 | sing | 1.43Å | 1.43Å | |
CMA | CMB | sing | 1.53Å | 1.53Å | |
CMA | PC | sing | 1.82Å | 1.86Å | |
OM1 | HM1 | sing | 0.97Å | 0.95Å | |
CMB | HMB1 | sing | 1.09Å | 1.10Å | |
CMB | HMB2 | sing | 1.09Å | 1.10Å | |
CMB | HMB3 | sing | 1.09Å | 1.10Å | |
PC | OM3 | sing | 1.61Å | 1.51Å | |
PC | OM2 | sing | 1.61Å | 1.63Å | |
PC | OM4 | doub | 1.48Å | 1.51Å | |
OM3 | HM3 | sing | 0.97Å | 0.95Å | |
OM2 | CMC | sing | 1.43Å | 1.43Å | |
CMC | HMC1 | sing | 1.09Å | 1.10Å | |
CMC | HMC2 | sing | 1.09Å | 1.10Å | |
CMC | HMC3 | sing | 1.09Å | 1.10Å | |
C7' | C5' | sing | 1.51Å | 1.55Å | |
C7' | H7'1 | sing | 1.09Å | 1.10Å | |
C7' | H7'2 | sing | 1.09Å | 1.10Å | |
C5' | C6' | doub | 1.38Å | 1.41Å | Aromatic |
C5' | C4' | sing | 1.40Å | 1.41Å | Aromatic |
C6' | N1' | sing | 1.33Å | 1.35Å | Aromatic |
C6' | H6' | sing | 1.08Å | 1.08Å | |
N1' | C2' | doub | 1.32Å | 1.35Å | Aromatic |
C2' | CM2 | sing | 1.51Å | 1.51Å | |
C2' | N3' | sing | 1.32Å | 1.35Å | Aromatic |
CM2 | HM21 | sing | 1.09Å | 1.10Å | |
CM2 | HM22 | sing | 1.09Å | 1.10Å | |
CM2 | HM23 | sing | 1.09Å | 1.10Å | |
N3' | C4' | doub | 1.33Å | 1.38Å | Aromatic |
C4' | N4' | sing | 1.39Å | 1.35Å | |
N4' | H4'1 | sing | 0.97Å | 1.00Å | |
N4' | H4'2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
PB | O2B | H2B | 109.5° | 114.0° |
O2B | PB | O3B | 112.5° | 109.5° |
O2B | PB | O1B | 113.7° | 109.5° |
O2B | PB | O3A | 100.4° | 109.5° |
O3B | PB | O1B | 113.8° | 109.4° |
O3B | PB | O3A | 107.5° | 109.5° |
PB | O3B | H3B | 109.5° | 114.0° |
O1B | PB | O3A | 107.7° | 109.5° |
PB | O3A | PA | 129.4° | 134.0° |
O3A | PA | O1A | 110.4° | 109.5° |
O3A | PA | O2A | 107.7° | 109.5° |
O3A | PA | O7 | 104.0° | 109.5° |
O1A | PA | O2A | 117.7° | 109.5° |
O1A | PA | O7 | 106.9° | 109.5° |
O2A | PA | O7 | 109.2° | 109.5° |
PA | O2A | H2A | 109.5° | 114.0° |
PA | O7 | C7 | 121.6° | 123.0° |
O7 | C7 | C6 | 105.6° | 109.5° |
O7 | C7 | H71 | 111.6° | 109.5° |
O7 | C7 | H72 | 110.8° | 109.5° |
C6 | C7 | H71 | 111.6° | 109.5° |
C6 | C7 | H72 | 110.8° | 109.4° |
C7 | C6 | C5 | 118.7° | 109.5° |
C7 | C6 | H61 | 104.4° | 109.5° |
C7 | C6 | H62 | 106.5° | 109.4° |
H71 | C7 | H72 | 106.5° | 109.5° |
C5 | C6 | H61 | 104.3° | 109.5° |
C5 | C6 | H62 | 106.5° | 109.4° |
C6 | C5 | S1 | 118.8° | 126.1° |
C6 | C5 | C4 | 132.5° | 126.0° |
H61 | C6 | H62 | 117.0° | 109.4° |
S1 | C5 | C4 | 108.7° | 107.9° |
C5 | S1 | C2 | 92.5° | 90.3° |
C5 | C4 | CM4 | 119.9° | 122.7° |
C5 | C4 | N3 | 115.2° | 114.5° |
S1 | C2 | N3 | 110.7° | 110.2° |
S1 | C2 | CMA | 124.5° | 124.9° |
CM4 | C4 | N3 | 124.9° | 122.8° |
C4 | CM4 | HM41 | 109.4° | 109.5° |
C4 | CM4 | HM42 | 109.5° | 109.5° |
C4 | CM4 | HM43 | 109.5° | 109.4° |
C4 | N3 | C2 | 112.9° | 117.1° |
C4 | N3 | C7' | 121.6° | 121.4° |
HM41 | CM4 | HM42 | 109.5° | 109.5° |
HM41 | CM4 | HM43 | 109.5° | 109.4° |
HM42 | CM4 | HM43 | 109.5° | 109.5° |
C2 | N3 | C7' | 125.4° | 121.5° |
N3 | C2 | CMA | 124.7° | 124.9° |
N3 | C7' | C5' | 108.4° | 109.5° |
N3 | C7' | H7'1 | 110.0° | 109.4° |
N3 | C7' | H7'2 | 109.8° | 109.5° |
C2 | CMA | OM1 | 112.7° | 109.5° |
C2 | CMA | CMB | 112.0° | 109.5° |
C2 | CMA | PC | 108.8° | 109.5° |
OM1 | CMA | CMB | 108.8° | 109.4° |
OM1 | CMA | PC | 106.5° | 109.5° |
CMA | OM1 | HM1 | 109.5° | 114.0° |
CMB | CMA | PC | 107.8° | 109.5° |
CMA | CMB | HMB1 | 109.5° | 109.5° |
CMA | CMB | HMB2 | 109.4° | 109.5° |
CMA | CMB | HMB3 | 109.5° | 109.5° |
CMA | PC | OM3 | 110.9° | 109.5° |
CMA | PC | OM2 | 107.9° | 109.5° |
CMA | PC | OM4 | 111.8° | 109.5° |
HMB1 | CMB | HMB2 | 109.5° | 109.5° |
HMB1 | CMB | HMB3 | 109.5° | 109.5° |
HMB2 | CMB | HMB3 | 109.5° | 109.4° |
OM3 | PC | OM2 | 103.0° | 109.4° |
OM3 | PC | OM4 | 115.0° | 109.5° |
PC | OM3 | HM3 | 109.5° | 114.0° |
OM2 | PC | OM4 | 107.5° | 109.5° |
PC | OM2 | CMC | 119.3° | 123.0° |
OM2 | CMC | HMC1 | 109.5° | 109.5° |
OM2 | CMC | HMC2 | 109.5° | 109.5° |
OM2 | CMC | HMC3 | 109.5° | 109.5° |
HMC1 | CMC | HMC2 | 109.5° | 109.4° |
HMC1 | CMC | HMC3 | 109.5° | 109.5° |
HMC2 | CMC | HMC3 | 109.5° | 109.5° |
C5' | C7' | H7'1 | 110.1° | 109.5° |
C5' | C7' | H7'2 | 109.8° | 109.5° |
C7' | C5' | C6' | 120.1° | 120.8° |
C7' | C5' | C4' | 124.1° | 120.8° |
H7'1 | C7' | H7'2 | 108.7° | 109.5° |
C6' | C5' | C4' | 115.8° | 118.3° |
C5' | C6' | N1' | 121.4° | 119.2° |
C5' | C6' | H6' | 119.3° | 120.4° |
C5' | C4' | N3' | 121.1° | 119.0° |
C5' | C4' | N4' | 122.6° | 120.5° |
N1' | C6' | H6' | 119.3° | 120.4° |
C6' | N1' | C2' | 120.8° | 121.0° |
N1' | C2' | CM2 | 119.5° | 119.1° |
N1' | C2' | N3' | 120.8° | 121.8° |
CM2 | C2' | N3' | 119.7° | 119.1° |
C2' | CM2 | HM21 | 109.5° | 109.4° |
C2' | CM2 | HM22 | 109.5° | 109.4° |
C2' | CM2 | HM23 | 109.5° | 109.5° |
C2' | N3' | C4' | 120.1° | 120.6° |
HM21 | CM2 | HM22 | 109.5° | 109.5° |
HM21 | CM2 | HM23 | 109.4° | 109.5° |
HM22 | CM2 | HM23 | 109.5° | 109.5° |
N3' | C4' | N4' | 116.3° | 120.5° |
C4' | N4' | H4'1 | 125.4° | 120.0° |
C4' | N4' | H4'2 | 109.2° | 119.9° |
H4'1 | N4' | H4'2 | 125.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2B | PB | O3B | O1B | 131.2° | 120.0° |
O2B | PB | O3B | O3A | 109.6° | 120.0° |
O2B | PB | O1B | O3A | 110.4° | 120.0° |
O2B | PB | O3B | H3B | 170.2° | 59.9° |
O2B | PB | O3A | PA | 134.4° | 75.0° |
H2B | O2B | PB | O3B | 2.2° | 60.0° |
H2B | O2B | PB | O1B | 129.0° | 180.0° |
H2B | O2B | PB | O3A | 116.3° | 60.0° |
O3B | PB | O1B | O3A | 119.0° | 120.0° |
O3B | PB | O3A | PA | 16.6° | 165.0° |
O1B | PB | O3B | H3B | 39.0° | 60.0° |
O1B | PB | O3A | PA | 106.3° | 45.0° |
O3A | PB | O3B | H3B | 80.2° | 180.0° |
PB | O3A | PA | O1A | 37.3° | 45.0° |
PB | O3A | PA | O2A | 167.1° | 75.0° |
PB | O3A | PA | O7 | 77.1° | 165.0° |
O3A | PA | O1A | O2A | 124.2° | 120.0° |
O3A | PA | O1A | O7 | 112.5° | 120.0° |
O3A | PA | O2A | O7 | 112.4° | 120.0° |
O3A | PA | O2A | H2A | 1.7° | 60.0° |
O3A | PA | O7 | C7 | 70.0° | 175.0° |
O1A | PA | O2A | O7 | 122.1° | 120.0° |
O1A | PA | O2A | H2A | 127.3° | 179.9° |
O1A | PA | O7 | C7 | 173.2° | 55.0° |
O2A | PA | O7 | C7 | 44.8° | 65.0° |
O7 | PA | O2A | H2A | 110.6° | 60.0° |
PA | O7 | C7 | C6 | 164.8° | 180.0° |
PA | O7 | C7 | H71 | 73.7° | 60.0° |
PA | O7 | C7 | H72 | 44.8° | 60.0° |
O7 | C7 | C6 | H71 | 121.5° | 120.0° |
O7 | C7 | C6 | H72 | 120.0° | 120.0° |
O7 | C7 | H71 | H72 | 121.0° | 120.0° |
O7 | C7 | C6 | C5 | 164.6° | 180.0° |
O7 | C7 | C6 | H61 | 79.8° | 59.9° |
O7 | C7 | C6 | H62 | 44.6° | 60.0° |
C6 | C7 | H71 | H72 | 121.1° | 120.0° |
C7 | C6 | C5 | H61 | 115.6° | 120.1° |
C7 | C6 | C5 | H62 | 120.0° | 119.9° |
C7 | C6 | H61 | H62 | 117.4° | 120.0° |
C7 | C6 | C5 | S1 | 72.9° | 89.9° |
C7 | C6 | C5 | C4 | 108.7° | 89.8° |
H71 | C7 | C6 | C5 | 43.1° | 60.0° |
H71 | C7 | C6 | H61 | 158.7° | 180.0° |
H71 | C7 | C6 | H62 | 76.9° | 60.0° |
H72 | C7 | C6 | C5 | 75.4° | 60.1° |
H72 | C7 | C6 | H61 | 40.2° | 60.0° |
H72 | C7 | C6 | H62 | 164.6° | 180.0° |
C5 | C6 | H61 | H62 | 117.4° | 119.9° |
C6 | C5 | S1 | C4 | 178.8° | 179.7° |
C6 | C5 | S1 | C2 | 177.6° | 180.0° |
C6 | C5 | C4 | CM4 | 2.3° | 0.0° |
C6 | C5 | C4 | N3 | 177.6° | 179.9° |
H61 | C6 | C5 | S1 | 42.7° | 150.0° |
H61 | C6 | C5 | C4 | 135.7° | 30.4° |
H62 | C6 | C5 | S1 | 167.2° | 30.0° |
H62 | C6 | C5 | C4 | 11.3° | 150.3° |
S1 | C5 | C4 | CM4 | 179.1° | 179.8° |
S1 | C5 | C4 | N3 | 0.9° | 0.2° |
C5 | S1 | C2 | N3 | 1.2° | 0.2° |
C5 | S1 | C2 | CMA | 175.3° | 180.0° |
C4 | C5 | S1 | C2 | 1.1° | 0.2° |
C5 | C4 | CM4 | N3 | 180.0° | 180.0° |
C5 | C4 | CM4 | HM41 | 144.6° | 89.9° |
C5 | C4 | CM4 | HM42 | 24.6° | 150.0° |
C5 | C4 | CM4 | HM43 | 95.5° | 30.0° |
C5 | C4 | N3 | C2 | 0.0° | 0.0° |
C5 | C4 | N3 | C7' | 176.6° | 180.0° |
S1 | C2 | N3 | C4 | 0.9° | 0.1° |
S1 | C2 | N3 | CMA | 176.5° | 179.8° |
S1 | C2 | N3 | C7' | 175.6° | 179.8° |
S1 | C2 | CMA | OM1 | 142.9° | 133.4° |
S1 | C2 | CMA | CMB | 19.8° | 106.7° |
S1 | C2 | CMA | PC | 99.3° | 13.3° |
C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
C4 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
C4 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
CM4 | C4 | N3 | C2 | 180.0° | 179.9° |
CM4 | C4 | N3 | C7' | 3.4° | 0.0° |
N3 | C4 | CM4 | HM41 | 35.4° | 90.1° |
N3 | C4 | CM4 | HM42 | 155.4° | 29.9° |
N3 | C4 | CM4 | HM43 | 84.6° | 149.9° |
C4 | N3 | C2 | C7' | 176.4° | 179.9° |
C4 | N3 | C2 | CMA | 175.6° | 180.0° |
C4 | N3 | C7' | C5' | 72.1° | 97.2° |
C4 | N3 | C7' | H7'1 | 167.5° | 142.9° |
C4 | N3 | C7' | H7'2 | 48.0° | 22.8° |
HM41 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
N3 | C2 | CMA | OM1 | 41.1° | 46.9° |
N3 | C2 | CMA | CMB | 164.3° | 73.1° |
N3 | C2 | CMA | PC | 76.7° | 166.9° |
C2 | N3 | C7' | C5' | 104.1° | 82.9° |
C2 | N3 | C7' | H7'1 | 16.4° | 37.1° |
C2 | N3 | C7' | H7'2 | 135.9° | 157.1° |
C7' | N3 | C2 | CMA | 8.0° | 0.0° |
N3 | C7' | C5' | H7'1 | 120.4° | 119.9° |
N3 | C7' | C5' | H7'2 | 120.0° | 120.0° |
N3 | C7' | H7'1 | H7'2 | 120.3° | 120.0° |
N3 | C7' | C5' | C6' | 120.2° | 62.9° |
N3 | C7' | C5' | C4' | 59.2° | 116.8° |
C2 | CMA | OM1 | CMB | 124.8° | 120.0° |
C2 | CMA | OM1 | PC | 119.2° | 120.0° |
C2 | CMA | CMB | PC | 119.6° | 120.0° |
C2 | CMA | OM1 | HM1 | 116.8° | 67.4° |
C2 | CMA | CMB | HMB1 | 143.1° | 55.5° |
C2 | CMA | CMB | HMB2 | 23.1° | 175.5° |
C2 | CMA | CMB | HMB3 | 96.9° | 64.5° |
C2 | CMA | PC | OM3 | 69.9° | 55.0° |
C2 | CMA | PC | OM2 | 178.0° | 175.0° |
C2 | CMA | PC | OM4 | 59.9° | 65.0° |
OM1 | CMA | CMB | PC | 115.1° | 120.0° |
OM1 | CMA | CMB | HMB1 | 17.8° | 64.5° |
OM1 | CMA | CMB | HMB2 | 102.2° | 55.5° |
OM1 | CMA | CMB | HMB3 | 137.8° | 175.5° |
OM1 | CMA | PC | OM3 | 168.4° | 175.0° |
OM1 | CMA | PC | OM2 | 56.3° | 65.0° |
OM1 | CMA | PC | OM4 | 61.8° | 55.0° |
CMB | CMA | OM1 | HM1 | 8.1° | 172.6° |
CMA | CMB | HMB1 | HMB2 | 120.0° | 120.0° |
CMA | CMB | HMB1 | HMB3 | 120.0° | 120.0° |
CMA | CMB | HMB2 | HMB3 | 120.0° | 120.0° |
CMB | CMA | PC | OM3 | 51.7° | 65.0° |
CMB | CMA | PC | OM2 | 60.4° | 55.0° |
CMB | CMA | PC | OM4 | 178.5° | 175.0° |
PC | CMA | OM1 | HM1 | 124.0° | 52.6° |
PC | CMA | CMB | HMB1 | 97.3° | 175.5° |
PC | CMA | CMB | HMB2 | 142.7° | 64.5° |
PC | CMA | CMB | HMB3 | 22.7° | 55.5° |
CMA | PC | OM3 | OM2 | 115.3° | 120.0° |
CMA | PC | OM3 | OM4 | 128.1° | 120.0° |
CMA | PC | OM2 | OM4 | 120.8° | 120.0° |
CMA | PC | OM3 | HM3 | 132.2° | 60.0° |
CMA | PC | OM2 | CMC | 171.8° | 175.0° |
HMB1 | CMB | HMB2 | HMB3 | 120.0° | 120.0° |
OM3 | PC | OM2 | OM4 | 121.8° | 120.0° |
OM3 | PC | OM2 | CMC | 54.4° | 65.0° |
OM2 | PC | OM3 | HM3 | 112.5° | 60.0° |
PC | OM2 | CMC | HMC1 | 177.9° | 179.9° |
PC | OM2 | CMC | HMC2 | 62.1° | 60.0° |
PC | OM2 | CMC | HMC3 | 57.9° | 60.0° |
OM4 | PC | OM3 | HM3 | 4.1° | 180.0° |
OM4 | PC | OM2 | CMC | 67.4° | 55.0° |
OM2 | CMC | HMC1 | HMC2 | 120.0° | 120.0° |
OM2 | CMC | HMC1 | HMC3 | 120.0° | 120.1° |
OM2 | CMC | HMC2 | HMC3 | 120.0° | 120.0° |
HMC1 | CMC | HMC2 | HMC3 | 120.0° | 120.0° |
C5' | C7' | H7'1 | H7'2 | 120.3° | 120.1° |
C7' | C5' | C6' | C4' | 179.4° | 179.7° |
C7' | C5' | C6' | N1' | 179.8° | 180.0° |
C7' | C5' | C6' | H6' | 0.2° | 0.1° |
C7' | C5' | C4' | N3' | 179.4° | 179.8° |
C7' | C5' | C4' | N4' | 0.5° | 0.0° |
H7'1 | C7' | C5' | C6' | 119.4° | 177.2° |
H7'1 | C7' | C5' | C4' | 61.2° | 3.1° |
H7'2 | C7' | C5' | C6' | 0.2° | 57.1° |
H7'2 | C7' | C5' | C4' | 179.2° | 123.2° |
C5' | C6' | N1' | H6' | 180.0° | 179.9° |
C5' | C6' | N1' | C2' | 0.2° | 0.1° |
C6' | C5' | C4' | N3' | 0.0° | 0.5° |
C6' | C5' | C4' | N4' | 179.9° | 179.8° |
C4' | C5' | C6' | N1' | 0.4° | 0.3° |
C4' | C5' | C6' | H6' | 179.6° | 179.8° |
C5' | C4' | N3' | C2' | 0.5° | 0.5° |
C5' | C4' | N3' | N4' | 180.0° | 179.7° |
C5' | C4' | N4' | H4'1 | 180.0° | 17.2° |
C5' | C4' | N4' | H4'2 | 0.0° | 162.8° |
C6' | N1' | C2' | CM2 | 179.9° | 180.0° |
C6' | N1' | C2' | N3' | 0.4° | 0.0° |
H6' | C6' | N1' | C2' | 179.8° | 180.0° |
N1' | C2' | CM2 | N3' | 179.5° | 180.0° |
N1' | C2' | CM2 | HM21 | 65.5° | 90.1° |
N1' | C2' | CM2 | HM22 | 54.6° | 150.0° |
N1' | C2' | CM2 | HM23 | 174.6° | 30.0° |
N1' | C2' | N3' | C4' | 0.7° | 0.3° |
C2' | CM2 | HM21 | HM22 | 120.0° | 119.9° |
C2' | CM2 | HM21 | HM23 | 120.0° | 120.1° |
C2' | CM2 | HM22 | HM23 | 120.0° | 120.0° |
CM2 | C2' | N3' | C4' | 179.8° | 179.7° |
N3' | C2' | CM2 | HM21 | 115.0° | 89.9° |
N3' | C2' | CM2 | HM22 | 124.9° | 30.0° |
N3' | C2' | CM2 | HM23 | 4.9° | 150.0° |
C2' | N3' | C4' | N4' | 179.5° | 179.8° |
HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
N3' | C4' | N4' | H4'1 | 0.0° | 163.1° |
N3' | C4' | N4' | H4'2 | 180.0° | 16.9° |
C4' | N4' | H4'1 | H4'2 | 180.0° | 180.0° |