QCQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C2 | sing | 1.74Å | 1.75Å | |
C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
O3' | C3' | sing | 1.43Å | 1.42Å | |
C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
C4 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
C6 | N6 | sing | 1.38Å | 1.35Å | |
C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
C1' | C2' | sing | 1.55Å | 1.52Å | |
C1' | N9 | sing | 1.46Å | 1.46Å | |
C1' | O4' | sing | 1.44Å | 1.41Å | |
C2' | C3' | sing | 1.55Å | 1.52Å | |
C2' | F04 | sing | 1.40Å | 1.40Å | |
N6 | C29 | sing | 1.47Å | 1.45Å | |
C3' | C4' | sing | 1.54Å | 1.53Å | |
C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
O4' | C4' | sing | 1.44Å | 1.45Å | |
C4' | C5' | sing | 1.53Å | 1.51Å | |
C29 | C30 | sing | 1.51Å | 1.51Å | |
C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
C5' | O5' | sing | 1.43Å | 1.44Å | |
O5' | PA | sing | 1.61Å | 1.57Å | |
O2A | PA | doub | 1.48Å | 1.52Å | |
PA | O1A | sing | 1.61Å | 1.56Å | |
PA | C3A | sing | 1.82Å | 1.80Å | |
O1B | PB | doub | 1.48Å | 1.50Å | |
C3A | PB | sing | 1.82Å | 1.79Å | |
PB | O3B | sing | 1.61Å | 1.54Å | |
PB | O2B | sing | 1.61Å | 1.54Å | |
O3' | H1 | sing | 0.97Å | 0.95Å | |
C3' | H2 | sing | 1.09Å | 1.10Å | |
C2' | H3 | sing | 1.09Å | 1.10Å | |
C4' | H4 | sing | 1.09Å | 1.10Å | |
C5' | H5 | sing | 1.09Å | 1.10Å | |
C5' | H6 | sing | 1.09Å | 1.10Å | |
C3A | H7 | sing | 1.09Å | 1.10Å | |
C3A | H8 | sing | 1.09Å | 1.10Å | |
O2B | H9 | sing | 0.97Å | 0.95Å | |
O3B | H10 | sing | 0.97Å | 0.95Å | |
O1A | H11 | sing | 0.97Å | 0.95Å | |
C1' | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.08Å | 1.08Å | |
N6 | H14 | sing | 0.97Å | 1.00Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C31 | H17 | sing | 1.08Å | 1.08Å | |
C32 | H18 | sing | 1.08Å | 1.08Å | |
C33 | H19 | sing | 1.08Å | 1.08Å | |
C34 | H20 | sing | 1.08Å | 1.08Å | |
C35 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C2 | N3 | 114.9° | 118.8° |
CL1 | C2 | N1 | 114.9° | 118.8° |
N3 | C2 | N1 | 130.2° | 122.4° |
C2 | N3 | C4 | 110.8° | 120.6° |
C2 | N1 | C6 | 117.7° | 121.2° |
N3 | C4 | C5 | 126.5° | 119.1° |
N3 | C4 | N9 | 127.5° | 134.9° |
N1 | C6 | N6 | 118.4° | 120.8° |
N1 | C6 | C5 | 118.3° | 118.4° |
O3' | C3' | C2' | 112.4° | 110.5° |
O3' | C3' | C4' | 112.7° | 110.5° |
C3' | O3' | H1 | 109.5° | 114.0° |
O3' | C3' | H2 | 110.4° | 110.5° |
C5 | C4 | N9 | 105.8° | 106.0° |
C4 | C5 | C6 | 116.3° | 118.2° |
C4 | C5 | N7 | 110.7° | 107.2° |
C4 | N9 | C1' | 126.3° | 126.3° |
C4 | N9 | C8 | 105.7° | 107.4° |
N6 | C6 | C5 | 123.2° | 120.8° |
C6 | N6 | C29 | 123.8° | 120.0° |
C6 | N6 | H14 | 105.7° | 120.0° |
C6 | C5 | N7 | 133.0° | 134.6° |
C2' | C1' | N9 | 114.6° | 110.7° |
C2' | C1' | O4' | 105.2° | 103.5° |
C1' | C2' | C3' | 102.1° | 102.1° |
C1' | C2' | F04 | 107.6° | 110.9° |
C1' | C2' | H3 | 111.8° | 110.9° |
C2' | C1' | H12 | 108.4° | 110.6° |
N9 | C1' | O4' | 109.4° | 110.6° |
C1' | N9 | C8 | 128.0° | 126.3° |
N9 | C1' | H12 | 109.2° | 110.5° |
C1' | O4' | C4' | 109.4° | 107.0° |
O4' | C1' | H12 | 109.8° | 110.8° |
C3' | C2' | F04 | 109.1° | 110.9° |
C2' | C3' | C4' | 103.0° | 104.2° |
C2' | C3' | H2 | 109.1° | 110.6° |
C3' | C2' | H3 | 111.8° | 110.9° |
F04 | C2' | H3 | 113.8° | 110.8° |
N6 | C29 | C30 | 115.0° | 109.5° |
C29 | N6 | H14 | 105.8° | 120.0° |
N6 | C29 | H15 | 108.1° | 109.5° |
N6 | C29 | H16 | 108.1° | 109.5° |
C3' | C4' | O4' | 106.6° | 107.3° |
C3' | C4' | C5' | 114.2° | 109.9° |
C4' | C3' | H2 | 108.9° | 110.5° |
C3' | C4' | H4 | 108.4° | 109.9° |
C5 | N7 | C8 | 103.8° | 109.4° |
N9 | C8 | N7 | 114.1° | 110.0° |
N9 | C8 | H13 | 123.0° | 125.0° |
O4' | C4' | C5' | 109.5° | 109.9° |
O4' | C4' | H4 | 109.4° | 110.0° |
C4' | C5' | O5' | 108.6° | 109.5° |
C5' | C4' | H4 | 108.6° | 109.9° |
C4' | C5' | H5 | 109.7° | 109.5° |
C4' | C5' | H6 | 109.7° | 109.5° |
C29 | C30 | C31 | 120.6° | 120.0° |
C29 | C30 | C35 | 120.8° | 120.0° |
C30 | C29 | H15 | 108.1° | 109.5° |
C30 | C29 | H16 | 108.1° | 109.5° |
N7 | C8 | H13 | 123.0° | 125.0° |
C30 | C31 | C32 | 120.7° | 120.1° |
C31 | C30 | C35 | 118.6° | 120.0° |
C30 | C31 | H17 | 119.6° | 120.0° |
C31 | C32 | C33 | 120.2° | 120.0° |
C32 | C31 | H17 | 119.6° | 120.0° |
C31 | C32 | H18 | 119.9° | 120.0° |
C30 | C35 | C34 | 120.7° | 120.0° |
C30 | C35 | H21 | 119.7° | 120.0° |
C32 | C33 | C34 | 119.7° | 120.0° |
C33 | C32 | H18 | 119.9° | 120.0° |
C32 | C33 | H19 | 120.2° | 120.0° |
C35 | C34 | C33 | 120.2° | 120.0° |
C35 | C34 | H20 | 119.9° | 120.0° |
C34 | C35 | H21 | 119.6° | 120.0° |
C34 | C33 | H19 | 120.1° | 120.0° |
C33 | C34 | H20 | 119.9° | 119.9° |
C5' | O5' | PA | 119.8° | 123.0° |
O5' | C5' | H5 | 109.7° | 109.5° |
O5' | C5' | H6 | 109.7° | 109.5° |
O5' | PA | O2A | 116.7° | 109.5° |
O5' | PA | O1A | 103.8° | 109.5° |
O5' | PA | C3A | 105.6° | 109.5° |
O2A | PA | O1A | 108.6° | 109.5° |
O2A | PA | C3A | 113.1° | 109.5° |
O1A | PA | C3A | 108.4° | 109.5° |
PA | O1A | H11 | 109.5° | 114.0° |
PA | C3A | PB | 113.5° | 109.5° |
PA | C3A | H7 | 108.4° | 109.5° |
PA | C3A | H8 | 108.5° | 109.5° |
O1B | PB | C3A | 108.6° | 109.5° |
O1B | PB | O3B | 113.3° | 109.5° |
O1B | PB | O2B | 112.7° | 109.5° |
C3A | PB | O3B | 104.6° | 109.4° |
C3A | PB | O2B | 109.8° | 109.5° |
PB | C3A | H7 | 108.5° | 109.4° |
PB | C3A | H8 | 108.4° | 109.4° |
O3B | PB | O2B | 107.5° | 109.4° |
PB | O3B | H10 | 109.5° | 114.0° |
PB | O2B | H9 | 109.5° | 114.0° |
H5 | C5' | H6 | 109.5° | 109.4° |
H7 | C3A | H8 | 109.5° | 109.5° |
H15 | C29 | H16 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C2 | N3 | N1 | 177.0° | 179.9° |
CL1 | C2 | N3 | C4 | 173.5° | 180.0° |
CL1 | C2 | N1 | C6 | 174.2° | 179.7° |
N3 | C2 | N1 | C6 | 2.8° | 0.4° |
C2 | N3 | C4 | C5 | 0.8° | 0.1° |
C2 | N3 | C4 | N9 | 174.5° | 179.5° |
N1 | C2 | N3 | C4 | 3.5° | 0.0° |
C2 | N1 | C6 | N6 | 177.2° | 180.0° |
C2 | N1 | C6 | C5 | 0.7° | 0.6° |
N3 | C4 | C5 | N9 | 176.1° | 179.6° |
N3 | C4 | C5 | C6 | 2.1° | 0.2° |
N3 | C4 | N9 | C1' | 4.6° | 0.4° |
N3 | C4 | C5 | N7 | 175.0° | 180.0° |
N3 | C4 | N9 | C8 | 174.9° | 179.9° |
N1 | C6 | C5 | C4 | 2.8° | 0.5° |
N1 | C6 | N6 | C5 | 176.3° | 179.4° |
N1 | C6 | N6 | C29 | 158.4° | 0.0° |
N1 | C6 | C5 | N7 | 173.6° | 179.8° |
N1 | C6 | N6 | H14 | 36.4° | 180.0° |
O3' | C3' | C2' | C1' | 89.0° | 97.8° |
O3' | C3' | C2' | C4' | 121.6° | 118.7° |
O3' | C3' | C2' | H2 | 122.8° | 122.6° |
O3' | C3' | C2' | F04 | 157.3° | 144.0° |
O3' | C3' | C4' | H2 | 122.9° | 122.6° |
O3' | C3' | C4' | O4' | 103.5° | 120.7° |
O3' | C3' | C4' | C5' | 135.5° | 119.9° |
O3' | C3' | C2' | H3 | 30.6° | 20.5° |
O3' | C3' | C4' | H4 | 14.2° | 1.1° |
C4 | C5 | C6 | N6 | 179.1° | 179.9° |
C4 | C5 | C6 | N7 | 176.4° | 179.7° |
C5 | C4 | N9 | C1' | 179.4° | 179.9° |
C5 | C4 | N9 | C8 | 1.1° | 0.4° |
C4 | C5 | N7 | C8 | 0.5° | 0.3° |
N9 | C4 | C5 | C6 | 178.2° | 179.8° |
C4 | N9 | C1' | C2' | 95.8° | 84.7° |
C4 | N9 | C1' | C8 | 179.4° | 179.7° |
C4 | N9 | C1' | O4' | 146.3° | 161.2° |
N9 | C4 | C5 | N7 | 1.1° | 0.4° |
C4 | N9 | C8 | N7 | 0.9° | 0.2° |
C4 | N9 | C1' | H12 | 26.1° | 38.2° |
C4 | N9 | C8 | H13 | 179.1° | 179.7° |
C6 | N6 | C29 | H14 | 121.9° | 180.0° |
N6 | C6 | C5 | N7 | 2.7° | 0.4° |
C6 | N6 | C29 | C30 | 138.3° | 180.0° |
C6 | N6 | C29 | H15 | 100.8° | 60.0° |
C6 | N6 | C29 | H16 | 17.5° | 60.0° |
C5 | C6 | N6 | C29 | 25.4° | 179.4° |
C6 | C5 | N7 | C8 | 177.1° | 180.0° |
C5 | C6 | N6 | H14 | 147.3° | 0.6° |
C2' | C1' | N9 | O4' | 117.9° | 114.1° |
C2' | C1' | N9 | H12 | 121.9° | 122.9° |
C2' | C1' | O4' | H12 | 116.5° | 118.6° |
C1' | C2' | C3' | F04 | 113.7° | 118.2° |
C1' | C2' | C3' | H3 | 119.6° | 118.2° |
C1' | C2' | F04 | H3 | 124.4° | 123.6° |
C1' | C2' | C3' | C4' | 32.6° | 20.9° |
C2' | C1' | N9 | C8 | 84.8° | 94.9° |
C2' | C1' | O4' | C4' | 26.8° | 40.1° |
C1' | C2' | C3' | H2 | 148.2° | 139.6° |
N9 | C1' | O4' | H12 | 119.9° | 122.9° |
N9 | C1' | C2' | C3' | 157.3° | 155.6° |
N9 | C1' | C2' | F04 | 42.5° | 37.3° |
N9 | C1' | O4' | C4' | 150.4° | 158.6° |
C1' | N9 | C8 | N7 | 179.6° | 179.9° |
N9 | C1' | C2' | H3 | 83.1° | 86.2° |
C1' | N9 | C8 | H13 | 0.4° | 0.0° |
O4' | C1' | C2' | C3' | 37.0° | 37.0° |
O4' | C1' | C2' | F04 | 77.8° | 81.2° |
C1' | O4' | C4' | C3' | 5.4° | 26.5° |
O4' | C1' | N9 | C8 | 33.1° | 19.1° |
C1' | O4' | C4' | C5' | 129.4° | 145.9° |
O4' | C1' | C2' | H3 | 156.6° | 155.2° |
C1' | O4' | C4' | H4 | 111.6° | 93.0° |
C3' | C2' | F04 | H3 | 125.6° | 123.6° |
C2' | C3' | C4' | H2 | 115.7° | 118.8° |
C2' | C3' | C4' | O4' | 17.9° | 2.0° |
C2' | C3' | C4' | C5' | 103.2° | 121.4° |
C2' | C3' | O3' | H1 | 180.0° | 65.3° |
C2' | C3' | C4' | H4 | 135.6° | 117.5° |
C3' | C2' | C1' | H12 | 80.4° | 81.6° |
F04 | C2' | C3' | C4' | 81.1° | 97.3° |
F04 | C2' | C3' | H2 | 34.5° | 21.4° |
F04 | C2' | C1' | H12 | 164.8° | 160.1° |
N6 | C29 | C30 | H15 | 120.8° | 120.0° |
N6 | C29 | C30 | H16 | 120.8° | 120.1° |
N6 | C29 | C30 | C31 | 90.8° | 89.7° |
N6 | C29 | C30 | C35 | 90.8° | 90.0° |
N6 | C29 | H15 | H16 | 117.5° | 120.0° |
C3' | C4' | O4' | C5' | 124.0° | 119.4° |
C3' | C4' | O4' | H4 | 117.0° | 119.5° |
C3' | C4' | C5' | H4 | 121.1° | 121.1° |
C3' | C4' | C5' | O5' | 178.0° | 175.0° |
C4' | C3' | O3' | H1 | 64.2° | 180.0° |
C4' | C3' | C2' | H3 | 152.2° | 139.1° |
C3' | C4' | C5' | H5 | 62.1° | 55.0° |
C3' | C4' | C5' | H6 | 58.2° | 65.0° |
C5 | N7 | C8 | N9 | 0.2° | 0.0° |
C5 | N7 | C8 | H13 | 179.8° | 180.0° |
N9 | C8 | N7 | H13 | 180.0° | 179.9° |
C8 | N9 | C1' | H12 | 153.3° | 142.2° |
O4' | C4' | C5' | H4 | 119.5° | 121.1° |
O4' | C4' | C5' | O5' | 58.6° | 67.2° |
O4' | C4' | C3' | H2 | 133.6° | 116.7° |
O4' | C4' | C5' | H5 | 178.5° | 172.8° |
O4' | C4' | C5' | H6 | 61.2° | 52.9° |
C4' | O4' | C1' | H12 | 89.7° | 78.5° |
C4' | C5' | O5' | H5 | 119.8° | 120.0° |
C4' | C5' | O5' | H6 | 119.9° | 120.0° |
C4' | C5' | O5' | PA | 156.1° | 180.0° |
C5' | C4' | C3' | H2 | 12.5° | 2.7° |
C4' | C5' | H5 | H6 | 120.4° | 120.0° |
C29 | C30 | C31 | C35 | 178.4° | 179.7° |
C29 | C30 | C31 | C32 | 178.6° | 180.0° |
C29 | C30 | C35 | C34 | 178.1° | 179.8° |
C30 | C29 | N6 | H14 | 16.4° | 0.0° |
C30 | C29 | H15 | H16 | 117.5° | 120.0° |
C29 | C30 | C31 | H17 | 1.3° | 0.1° |
C29 | C30 | C35 | H21 | 1.9° | 0.0° |
C30 | C31 | C32 | H17 | 180.0° | 179.9° |
C30 | C31 | C32 | C33 | 0.6° | 0.1° |
C31 | C30 | C35 | C34 | 0.3° | 0.5° |
C31 | C30 | C29 | H15 | 148.3° | 150.3° |
C31 | C30 | C29 | H16 | 30.0° | 30.4° |
C30 | C31 | C32 | H18 | 179.4° | 179.9° |
C31 | C30 | C35 | H21 | 179.7° | 179.7° |
C32 | C31 | C30 | C35 | 0.2° | 0.3° |
C31 | C32 | C33 | H18 | 180.0° | 180.0° |
C31 | C32 | C33 | C34 | 0.5° | 0.0° |
C31 | C32 | C33 | H19 | 179.5° | 180.0° |
C30 | C35 | C34 | H21 | 180.0° | 179.8° |
C30 | C35 | C34 | C33 | 0.4° | 0.4° |
C35 | C30 | C29 | H15 | 30.0° | 30.0° |
C35 | C30 | C29 | H16 | 148.4° | 150.0° |
C35 | C30 | C31 | H17 | 179.8° | 179.8° |
C30 | C35 | C34 | H20 | 179.6° | 179.7° |
C32 | C33 | C34 | C35 | 0.0° | 0.1° |
C32 | C33 | C34 | H19 | 180.0° | 180.0° |
C33 | C32 | C31 | H17 | 179.3° | 180.0° |
C32 | C33 | C34 | H20 | 180.0° | 180.0° |
C35 | C34 | C33 | H20 | 180.0° | 179.9° |
C35 | C34 | C33 | H19 | 180.0° | 179.8° |
C34 | C33 | C32 | H18 | 179.5° | 180.0° |
C33 | C34 | C35 | H21 | 179.5° | 179.8° |
C5' | O5' | PA | O2A | 53.6° | 55.0° |
C5' | O5' | PA | O1A | 173.0° | 65.0° |
C5' | O5' | PA | C3A | 73.0° | 175.0° |
O5' | C5' | C4' | H4 | 60.9° | 54.0° |
O5' | C5' | H5 | H6 | 120.4° | 120.0° |
O5' | PA | O2A | O1A | 116.8° | 120.0° |
O5' | PA | O2A | C3A | 122.8° | 120.0° |
O5' | PA | O1A | C3A | 111.9° | 120.0° |
O5' | PA | C3A | PB | 55.3° | 180.0° |
PA | O5' | C5' | H5 | 36.3° | 60.0° |
PA | O5' | C5' | H6 | 84.0° | 60.0° |
O5' | PA | C3A | H7 | 176.0° | 60.0° |
O5' | PA | C3A | H8 | 65.3° | 60.0° |
O5' | PA | O1A | H11 | 124.8° | 60.0° |
O2A | PA | O1A | C3A | 123.3° | 120.0° |
O2A | PA | C3A | PB | 175.9° | 60.0° |
O2A | PA | C3A | H7 | 55.3° | 60.0° |
O2A | PA | C3A | H8 | 63.5° | 180.0° |
O2A | PA | O1A | H11 | 0.0° | 180.0° |
O1A | PA | C3A | PB | 55.4° | 60.0° |
O1A | PA | C3A | H7 | 65.3° | 180.0° |
O1A | PA | C3A | H8 | 176.0° | 60.0° |
PA | C3A | PB | O1B | 60.2° | 60.0° |
PA | C3A | PB | H7 | 120.6° | 120.0° |
PA | C3A | PB | H8 | 120.6° | 120.0° |
PA | C3A | PB | O3B | 61.1° | 60.0° |
PA | C3A | PB | O2B | 176.2° | 180.0° |
PA | C3A | H7 | H8 | 118.2° | 120.0° |
C3A | PA | O1A | H11 | 123.3° | 60.0° |
O1B | PB | C3A | O3B | 121.3° | 120.0° |
O1B | PB | C3A | O2B | 123.6° | 120.0° |
O1B | PB | O3B | O2B | 125.2° | 120.1° |
O1B | PB | C3A | H7 | 179.2° | 60.0° |
O1B | PB | C3A | H8 | 60.5° | 180.0° |
O1B | PB | O2B | H9 | 0.0° | 60.0° |
O1B | PB | O3B | H10 | 0.0° | 180.0° |
C3A | PB | O3B | O2B | 116.7° | 119.9° |
PB | C3A | H7 | H8 | 118.1° | 119.9° |
C3A | PB | O2B | H9 | 121.2° | 180.0° |
C3A | PB | O3B | H10 | 118.1° | 60.0° |
O3B | PB | C3A | H7 | 59.5° | 179.9° |
O3B | PB | C3A | H8 | 178.3° | 60.0° |
O3B | PB | O2B | H9 | 125.5° | 60.0° |
O2B | PB | C3A | H7 | 55.6° | 60.0° |
O2B | PB | C3A | H8 | 63.2° | 60.0° |
O2B | PB | O3B | H10 | 125.2° | 60.0° |
H1 | O3' | C3' | H2 | 57.9° | 57.4° |
H2 | C3' | C2' | H3 | 92.2° | 102.1° |
H2 | C3' | C4' | H4 | 108.7° | 123.7° |
H3 | C2' | C1' | H12 | 39.2° | 36.6° |
H4 | C4' | C5' | H5 | 59.0° | 66.1° |
H4 | C4' | C5' | H6 | 179.3° | 174.0° |
H14 | N6 | C29 | H15 | 137.2° | 120.0° |
H14 | N6 | C29 | H16 | 104.4° | 120.0° |
H17 | C31 | C32 | H18 | 0.7° | 0.0° |
H18 | C32 | C33 | H19 | 0.5° | 0.0° |
H19 | C33 | C34 | H20 | 0.0° | 0.0° |
H20 | C34 | C35 | H21 | 0.5° | 0.1° |