9SI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OP1 | P | doub | 1.48Å | 1.51Å | |
N6 | C6 | sing | 1.38Å | 1.35Å | |
N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
N7 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
P | OP2 | sing | 1.61Å | 1.51Å | |
P | O5' | sing | 1.61Å | 1.59Å | |
C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
O5' | C5' | sing | 1.43Å | 1.43Å | |
C5' | C4' | sing | 1.53Å | 1.51Å | |
N9 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
N9 | C1' | sing | 1.46Å | 1.47Å | |
N1 | C1 | sing | 1.47Å | 1.47Å | |
N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
C1 | C3 | sing | 1.51Å | 1.51Å | |
C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
O4' | C4' | sing | 1.44Å | 1.46Å | |
O4' | C1' | sing | 1.44Å | 1.41Å | |
C4' | C3' | sing | 1.54Å | 1.53Å | |
C2' | C1' | sing | 1.55Å | 1.52Å | |
C2' | C3' | sing | 1.55Å | 1.53Å | |
C2' | O2' | sing | 1.43Å | 1.41Å | |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
C3' | O3' | sing | 1.43Å | 1.43Å | |
C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C13 | sing | 1.51Å | 1.51Å | |
C13 | N10 | sing | 1.47Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C1' | H1' | sing | 1.09Å | 1.10Å | |
C2' | H2' | sing | 1.09Å | 1.10Å | |
C3' | H3' | sing | 1.09Å | 1.10Å | |
C4' | H4' | sing | 1.09Å | 1.10Å | |
C5' | H5' | sing | 1.09Å | 1.10Å | |
C5' | H5'' | sing | 1.09Å | 1.10Å | |
N10 | H17 | sing | 1.01Å | 1.00Å | |
N10 | H18 | sing | 1.01Å | 1.00Å | |
N6 | H61 | sing | 0.97Å | 1.00Å | |
N6 | H62 | sing | 0.97Å | 1.00Å | |
O2' | HO2' | sing | 0.97Å | 0.95Å | |
O3' | HO3' | sing | 0.97Å | 0.95Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
OP3 | P | sing | 1.61Å | 1.61Å | |
OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OP1 | P | OP2 | 119.9° | 109.5° |
OP1 | P | O5' | 106.7° | 109.5° |
OP1 | P | OP3 | 109.5° | 109.4° |
N6 | C6 | C5 | 120.7° | 120.7° |
N6 | C6 | N1 | 120.8° | 120.8° |
C6 | N6 | H61 | 120.0° | 120.0° |
C6 | N6 | H62 | 120.0° | 120.0° |
C8 | N7 | C5 | 107.3° | 109.5° |
N7 | C8 | N9 | 111.6° | 110.0° |
N7 | C8 | H8 | 124.2° | 125.0° |
N7 | C5 | C6 | 135.6° | 134.7° |
N7 | C5 | C4 | 106.7° | 107.1° |
OP2 | P | O5' | 107.3° | 109.5° |
P | OP2 | HOP2 | 109.5° | 114.0° |
OP2 | P | OP3 | 109.0° | 109.5° |
P | O5' | C5' | 120.5° | 123.0° |
O5' | P | OP3 | 103.1° | 109.5° |
C8 | N9 | C4 | 108.0° | 107.4° |
C8 | N9 | C1' | 125.0° | 126.3° |
N9 | C8 | H8 | 124.2° | 125.0° |
C6 | C5 | C4 | 117.7° | 118.1° |
C5 | C6 | N1 | 118.5° | 118.4° |
C5 | C4 | N9 | 106.4° | 106.0° |
C5 | C4 | N3 | 117.7° | 119.1° |
C6 | N1 | C1 | 118.3° | 119.4° |
C6 | N1 | C2 | 120.8° | 121.2° |
O5' | C5' | C4' | 111.8° | 109.5° |
O5' | C5' | H5' | 108.9° | 109.5° |
O5' | C5' | H5'' | 108.9° | 109.5° |
C5' | C4' | O4' | 109.6° | 110.0° |
C5' | C4' | C3' | 114.8° | 109.9° |
C5' | C4' | H4' | 108.5° | 109.8° |
C4' | C5' | H5' | 108.9° | 109.5° |
C4' | C5' | H5'' | 108.9° | 109.4° |
C4 | N9 | C1' | 127.0° | 126.3° |
N9 | C4 | N3 | 135.9° | 134.9° |
N9 | C1' | O4' | 108.8° | 110.8° |
N9 | C1' | C2' | 113.7° | 110.6° |
N9 | C1' | H1' | 109.6° | 110.6° |
C1 | N1 | C2 | 121.0° | 119.4° |
N1 | C1 | C3 | 111.9° | 109.5° |
N1 | C1 | H1 | 108.9° | 109.5° |
N1 | C1 | H3 | 108.8° | 109.4° |
N1 | C2 | N3 | 124.3° | 122.5° |
N1 | C2 | H2 | 117.9° | 118.8° |
C1 | C3 | C7 | 120.0° | 119.9° |
C1 | C3 | C12 | 120.2° | 120.0° |
C3 | C1 | H1 | 108.8° | 109.4° |
C3 | C1 | H3 | 108.9° | 109.5° |
C4 | N3 | C2 | 121.0° | 120.6° |
C4' | O4' | C1' | 109.6° | 107.0° |
O4' | C4' | C3' | 106.3° | 107.3° |
O4' | C4' | H4' | 109.2° | 109.9° |
O4' | C1' | C2' | 105.4° | 103.5° |
O4' | C1' | H1' | 110.4° | 110.6° |
C4' | C3' | C2' | 103.4° | 104.2° |
C4' | C3' | O3' | 109.3° | 110.5° |
C4' | C3' | H3' | 110.7° | 110.6° |
C3' | C4' | H4' | 108.3° | 109.9° |
C1' | C2' | C3' | 101.7° | 102.1° |
C1' | C2' | O2' | 111.7° | 110.9° |
C2' | C1' | H1' | 108.9° | 110.6° |
C1' | C2' | H2' | 109.0° | 110.9° |
C3' | C2' | O2' | 114.6° | 110.9° |
C2' | C3' | O3' | 110.1° | 110.5° |
C3' | C2' | H2' | 108.9° | 110.9° |
C2' | C3' | H3' | 110.7° | 110.5° |
O2' | C2' | H2' | 110.5° | 110.9° |
C2' | O2' | HO2' | 109.5° | 114.0° |
N3 | C2 | H2 | 117.8° | 118.7° |
O3' | C3' | H3' | 112.3° | 110.5° |
C3' | O3' | HO3' | 109.5° | 114.0° |
C7 | C3 | C12 | 119.8° | 120.0° |
C3 | C7 | C9 | 120.1° | 120.0° |
C3 | C7 | H4 | 120.0° | 120.0° |
C3 | C12 | C11 | 120.1° | 120.0° |
C3 | C12 | H7 | 120.0° | 120.0° |
C7 | C9 | C10 | 120.0° | 120.0° |
C9 | C7 | H4 | 120.0° | 120.0° |
C7 | C9 | H5 | 120.0° | 120.0° |
C12 | C11 | C10 | 120.0° | 120.0° |
C12 | C11 | H6 | 120.0° | 120.0° |
C11 | C12 | H7 | 119.9° | 120.1° |
C9 | C10 | C11 | 120.0° | 120.0° |
C9 | C10 | C13 | 120.0° | 120.0° |
C10 | C9 | H5 | 120.0° | 120.0° |
C11 | C10 | C13 | 119.9° | 120.0° |
C10 | C11 | H6 | 120.0° | 120.0° |
C10 | C13 | N10 | 109.5° | 109.5° |
C10 | C13 | H10 | 109.4° | 109.4° |
C10 | C13 | H9 | 109.5° | 109.4° |
N10 | C13 | H10 | 109.5° | 109.5° |
N10 | C13 | H9 | 109.5° | 109.5° |
C13 | N10 | H17 | 109.5° | 111.0° |
C13 | N10 | H18 | 109.4° | 111.0° |
H1 | C1 | H3 | 109.5° | 109.5° |
H10 | C13 | H9 | 109.5° | 109.5° |
H5' | C5' | H5'' | 109.5° | 109.5° |
H17 | N10 | H18 | 109.4° | 111.0° |
H61 | N6 | H62 | 120.0° | 120.0° |
P | OP3 | HOP3 | 109.5° | 114.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OP1 | P | OP2 | O5' | 121.8° | 120.0° |
OP1 | P | OP2 | OP3 | 127.2° | 120.0° |
OP1 | P | O5' | OP3 | 115.3° | 120.0° |
OP1 | P | O5' | C5' | 60.4° | 55.0° |
OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
OP1 | P | OP3 | HOP3 | 0.0° | 60.0° |
N6 | C6 | C5 | N7 | 0.1° | 0.1° |
N6 | C6 | C5 | N1 | 179.8° | 179.9° |
N6 | C6 | C5 | C4 | 180.0° | 180.0° |
N6 | C6 | N1 | C1 | 0.3° | 0.1° |
N6 | C6 | N1 | C2 | 179.9° | 180.0° |
C6 | N6 | H61 | H62 | 180.0° | 179.9° |
N7 | C8 | N9 | H8 | 180.0° | 179.6° |
C8 | N7 | C5 | C6 | 180.0° | 180.0° |
C8 | N7 | C5 | C4 | 0.0° | 0.0° |
N7 | C8 | N9 | C4 | 0.0° | 0.3° |
N7 | C8 | N9 | C1' | 179.8° | 179.9° |
C5 | N7 | C8 | N9 | 0.0° | 0.2° |
N7 | C5 | C6 | C4 | 179.9° | 180.0° |
N7 | C5 | C6 | N1 | 179.8° | 180.0° |
N7 | C5 | C4 | N9 | 0.1° | 0.2° |
N7 | C5 | C4 | N3 | 180.0° | 180.0° |
C5 | N7 | C8 | H8 | 180.0° | 179.8° |
OP2 | P | O5' | OP3 | 115.0° | 120.0° |
OP2 | P | O5' | C5' | 169.9° | 65.0° |
OP2 | P | OP3 | HOP3 | 132.9° | 60.0° |
P | O5' | C5' | C4' | 136.4° | 180.0° |
P | O5' | C5' | H5' | 16.1° | 60.0° |
P | O5' | C5' | H5'' | 103.2° | 60.0° |
O5' | P | OP2 | HOP2 | 121.8° | 60.0° |
O5' | P | OP3 | HOP3 | 113.3° | 180.0° |
C8 | N9 | C4 | C5 | 0.1° | 0.3° |
C8 | N9 | C4 | C1' | 179.8° | 179.6° |
C8 | N9 | C4 | N3 | 179.9° | 180.0° |
C8 | N9 | C1' | O4' | 64.5° | 21.3° |
C8 | N9 | C1' | C2' | 52.6° | 92.9° |
C8 | N9 | C1' | H1' | 174.7° | 144.3° |
C6 | C5 | C4 | N9 | 180.0° | 179.8° |
C5 | C6 | N1 | C1 | 179.9° | 180.0° |
C5 | C6 | N1 | C2 | 0.4° | 0.1° |
C6 | C5 | C4 | N3 | 0.1° | 0.0° |
C5 | C6 | N6 | H61 | 179.7° | 0.0° |
C5 | C6 | N6 | H62 | 0.2° | 180.0° |
C4 | C5 | C6 | N1 | 0.2° | 0.0° |
C5 | C4 | N9 | N3 | 179.9° | 179.7° |
C5 | C4 | N9 | C1' | 179.8° | 180.0° |
C5 | C4 | N3 | C2 | 0.1° | 0.0° |
C6 | N1 | C1 | C2 | 179.5° | 179.9° |
C6 | N1 | C1 | C3 | 164.7° | 84.9° |
C6 | N1 | C2 | N3 | 0.4° | 0.1° |
C6 | N1 | C1 | H1 | 44.3° | 35.0° |
C6 | N1 | C1 | H3 | 75.0° | 155.0° |
C6 | N1 | C2 | H2 | 179.6° | 180.0° |
N1 | C6 | N6 | H61 | 0.0° | 180.0° |
N1 | C6 | N6 | H62 | 180.0° | 0.1° |
O5' | C5' | C4' | H5' | 120.3° | 120.0° |
O5' | C5' | C4' | H5'' | 120.3° | 120.0° |
O5' | C5' | C4' | O4' | 87.8° | 67.1° |
O5' | C5' | C4' | C3' | 152.7° | 175.0° |
O5' | C5' | C4' | H4' | 31.4° | 54.0° |
O5' | C5' | H5' | H5'' | 118.9° | 120.0° |
C5' | O5' | P | OP3 | 54.9° | 175.0° |
C5' | C4' | O4' | C3' | 124.6° | 119.5° |
C5' | C4' | O4' | H4' | 118.7° | 121.1° |
C5' | C4' | O4' | C1' | 130.1° | 146.0° |
C5' | C4' | C3' | H4' | 121.4° | 121.0° |
C5' | C4' | C3' | C2' | 103.6° | 121.6° |
C5' | C4' | C3' | O3' | 139.2° | 119.7° |
C5' | C4' | C3' | H3' | 15.0° | 2.9° |
C4' | C5' | H5' | H5'' | 118.9° | 120.0° |
C4 | N9 | C1' | O4' | 115.7° | 158.3° |
C4 | N9 | C1' | C2' | 127.1° | 87.6° |
N9 | C4 | N3 | C2 | 179.9° | 179.7° |
C4 | N9 | C8 | H8 | 180.0° | 180.0° |
C4 | N9 | C1' | H1' | 5.1° | 35.3° |
C1' | N9 | C4 | N3 | 0.3° | 0.3° |
N9 | C1' | O4' | C4' | 149.0° | 158.6° |
N9 | C1' | O4' | C2' | 122.2° | 118.5° |
N9 | C1' | O4' | H1' | 120.3° | 123.0° |
N9 | C1' | C2' | H1' | 122.5° | 122.8° |
N9 | C1' | C2' | C3' | 155.8° | 155.7° |
N9 | C1' | C2' | O2' | 81.6° | 86.1° |
C1' | N9 | C8 | H8 | 0.2° | 0.4° |
N9 | C1' | C2' | H2' | 40.8° | 37.5° |
N1 | C1 | C3 | H1 | 120.4° | 120.0° |
N1 | C1 | C3 | H3 | 120.4° | 120.0° |
C1 | N1 | C2 | N3 | 179.9° | 180.0° |
N1 | C1 | C3 | C7 | 83.1° | 90.0° |
N1 | C1 | C3 | C12 | 97.6° | 90.3° |
N1 | C1 | H1 | H3 | 118.9° | 120.0° |
C1 | N1 | C2 | H2 | 0.1° | 0.1° |
C2 | N1 | C1 | C3 | 15.8° | 95.0° |
N1 | C2 | N3 | C4 | 0.2° | 0.1° |
N1 | C2 | N3 | H2 | 180.0° | 179.9° |
C2 | N1 | C1 | H1 | 136.2° | 145.0° |
C2 | N1 | C1 | H3 | 104.6° | 25.1° |
C1 | C3 | C7 | C12 | 179.4° | 179.7° |
C1 | C3 | C7 | C9 | 179.9° | 180.0° |
C1 | C3 | C12 | C11 | 179.9° | 179.8° |
C3 | C1 | H1 | H3 | 118.9° | 120.1° |
C1 | C3 | C7 | H4 | 0.1° | 0.1° |
C1 | C3 | C12 | H7 | 0.1° | 0.0° |
C4 | N3 | C2 | H2 | 179.7° | 180.0° |
O4' | C4' | C3' | H4' | 117.3° | 119.5° |
C4' | O4' | C1' | C2' | 26.8° | 40.1° |
O4' | C4' | C3' | C2' | 17.8° | 2.0° |
O4' | C4' | C3' | O3' | 99.5° | 120.7° |
C4' | O4' | C1' | H1' | 90.7° | 78.4° |
O4' | C4' | C3' | H3' | 136.4° | 116.7° |
O4' | C4' | C5' | H5' | 32.6° | 172.9° |
O4' | C4' | C5' | H5'' | 151.9° | 52.9° |
C1' | O4' | C4' | C3' | 5.5° | 26.6° |
O4' | C1' | C2' | H1' | 118.5° | 118.5° |
O4' | C1' | C2' | C3' | 36.8° | 37.0° |
O4' | C1' | C2' | O2' | 159.4° | 155.2° |
O4' | C1' | C2' | H2' | 78.2° | 81.1° |
C1' | O4' | C4' | H4' | 111.2° | 92.9° |
C4' | C3' | C2' | C1' | 32.4° | 20.9° |
C4' | C3' | C2' | O3' | 116.6° | 118.7° |
C4' | C3' | C2' | H3' | 118.6° | 118.8° |
C4' | C3' | C2' | O2' | 153.0° | 139.1° |
C4' | C3' | O3' | H3' | 123.2° | 122.7° |
C4' | C3' | C2' | H2' | 82.6° | 97.3° |
C3' | C4' | C5' | H5' | 87.0° | 55.0° |
C3' | C4' | C5' | H5'' | 32.3° | 65.0° |
C4' | C3' | O3' | HO3' | 180.0° | 176.2° |
C1' | C2' | C3' | O2' | 120.7° | 118.2° |
C1' | C2' | C3' | H2' | 115.0° | 118.2° |
C1' | C2' | O2' | H2' | 121.5° | 123.7° |
C1' | C2' | C3' | O3' | 84.3° | 97.8° |
C1' | C2' | C3' | H3' | 150.9° | 139.6° |
C1' | C2' | O2' | HO2' | 180.0° | 180.0° |
C3' | C2' | O2' | H2' | 123.5° | 123.7° |
C2' | C3' | O3' | H3' | 123.9° | 122.5° |
C3' | C2' | C1' | H1' | 81.7° | 81.5° |
C2' | C3' | C4' | H4' | 135.0° | 117.4° |
C3' | C2' | O2' | HO2' | 65.0° | 67.3° |
C2' | C3' | O3' | HO3' | 67.1° | 61.4° |
O2' | C2' | C3' | O3' | 36.4° | 20.4° |
O2' | C2' | C1' | H1' | 40.9° | 36.7° |
O2' | C2' | C3' | H3' | 88.4° | 102.2° |
O3' | C3' | C2' | H2' | 160.8° | 144.0° |
O3' | C3' | C4' | H4' | 17.8° | 1.3° |
C3 | C7 | C9 | H4 | 180.0° | 179.9° |
C7 | C3 | C12 | C11 | 0.5° | 0.5° |
C3 | C7 | C9 | C10 | 0.3° | 0.0° |
C7 | C3 | C1 | H1 | 37.3° | 150.0° |
C7 | C3 | C1 | H3 | 156.6° | 30.0° |
C3 | C7 | C9 | H5 | 179.7° | 179.9° |
C7 | C3 | C12 | H7 | 179.5° | 179.7° |
C12 | C3 | C7 | C9 | 0.5° | 0.3° |
C3 | C12 | C11 | H7 | 180.0° | 179.7° |
C3 | C12 | C11 | C10 | 0.3° | 0.5° |
C12 | C3 | C1 | H1 | 142.0° | 29.7° |
C12 | C3 | C1 | H3 | 22.8° | 149.7° |
C12 | C3 | C7 | H4 | 179.5° | 179.8° |
C3 | C12 | C11 | H6 | 179.7° | 179.7° |
C7 | C9 | C10 | H5 | 180.0° | 179.9° |
C7 | C9 | C10 | C11 | 0.0° | 0.0° |
C7 | C9 | C10 | C13 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 0.1° | 0.2° |
C12 | C11 | C10 | H6 | 180.0° | 179.8° |
C12 | C11 | C10 | C13 | 180.0° | 179.8° |
C9 | C10 | C11 | C13 | 179.9° | 180.0° |
C9 | C10 | C13 | N10 | 176.6° | 90.0° |
C10 | C9 | C7 | H4 | 179.7° | 179.9° |
C9 | C10 | C11 | H6 | 179.9° | 180.0° |
C9 | C10 | C13 | H10 | 56.6° | 150.0° |
C9 | C10 | C13 | H9 | 63.4° | 30.0° |
C11 | C10 | C13 | N10 | 3.3° | 90.0° |
C11 | C10 | C9 | H5 | 179.9° | 180.0° |
C10 | C11 | C12 | H7 | 179.7° | 179.8° |
C11 | C10 | C13 | H10 | 123.3° | 30.0° |
C11 | C10 | C13 | H9 | 116.7° | 150.0° |
C10 | C13 | N10 | H10 | 120.0° | 120.0° |
C10 | C13 | N10 | H9 | 120.0° | 120.0° |
C13 | C10 | C9 | H5 | 0.0° | 0.1° |
C13 | C10 | C11 | H6 | 0.0° | 0.0° |
C10 | C13 | H10 | H9 | 120.0° | 120.0° |
C10 | C13 | N10 | H17 | 180.0° | 56.1° |
C10 | C13 | N10 | H18 | 60.0° | 180.0° |
N10 | C13 | H10 | H9 | 120.0° | 120.0° |
C13 | N10 | H17 | H18 | 120.0° | 124.0° |
H4 | C7 | C9 | H5 | 0.3° | 0.0° |
H6 | C11 | C12 | H7 | 0.3° | 0.0° |
H10 | C13 | N10 | H17 | 60.0° | 63.9° |
H10 | C13 | N10 | H18 | 180.0° | 60.0° |
H9 | C13 | N10 | H17 | 60.0° | 176.1° |
H9 | C13 | N10 | H18 | 60.0° | 60.0° |
H1' | C1' | C2' | H2' | 163.3° | 160.4° |
H2' | C2' | C3' | H3' | 36.0° | 21.5° |
H2' | C2' | O2' | HO2' | 58.5° | 56.4° |
H3' | C3' | C4' | H4' | 106.4° | 123.9° |
H3' | C3' | O3' | HO3' | 56.8° | 61.1° |
H4' | C4' | C5' | H5' | 151.7° | 66.0° |
H4' | C4' | C5' | H5'' | 88.9° | 174.0° |
HOP2 | OP2 | P | OP3 | 127.2° | 60.1° |