IK2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | C2A | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.11Å | |
C2A | H2A2 | sing | 1.09Å | 1.12Å | |
C2A | H2A3 | sing | 1.09Å | 1.11Å | |
C3 | O3 | sing | 1.36Å | 1.35Å | |
C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.51Å | 1.50Å | |
C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
C4A | N4A | sing | 1.47Å | 1.25Å | |
C4A | H4A1 | sing | 1.09Å | 1.11Å | |
C4A | H4A2 | sing | 1.09Å | 1.12Å | |
N4A | OX | sing | 1.46Å | 1.41Å | |
N4A | HNA | sing | 1.01Å | 1.02Å | |
OX | C1' | sing | 1.43Å | 1.43Å | |
C1' | C2' | sing | 1.51Å | 1.55Å | |
C1' | H1'1 | sing | 1.09Å | 1.11Å | |
C1' | H1'2 | sing | 1.09Å | 1.12Å | |
C2' | O1' | doub | 1.21Å | 1.29Å | |
C2' | O2' | sing | 1.34Å | 1.28Å | |
O2' | HO2 | sing | 0.97Å | 0.95Å | |
C5 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
C5 | C5A | sing | 1.51Å | 1.54Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5A | O4P | sing | 1.43Å | 1.42Å | |
C5A | H5A1 | sing | 1.09Å | 1.12Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å | |
O4P | P | sing | 1.61Å | 1.61Å | |
P | O1P | doub | 1.48Å | 1.48Å | |
P | O2P | sing | 1.61Å | 1.55Å | |
P | O3P | sing | 1.61Å | 1.45Å | |
O2P | HOP2 | sing | 0.97Å | 0.95Å | |
O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 125.6° | 121.8° |
N1 | C2 | C2A | 114.7° | 119.7° |
N1 | C2 | C3 | 115.2° | 120.7° |
N1 | C6 | C5 | 120.8° | 120.9° |
N1 | C6 | H6 | 120.1° | 119.6° |
C2A | C2 | C3 | 130.1° | 119.6° |
C2 | C2A | H2A1 | 114.7° | 109.5° |
C2 | C2A | H2A2 | 110.3° | 109.5° |
C2 | C2A | H2A3 | 110.3° | 109.5° |
C2 | C3 | O3 | 115.2° | 120.5° |
C2 | C3 | C4 | 120.3° | 119.0° |
H2A1 | C2A | H2A2 | 110.3° | 109.5° |
H2A1 | C2A | H2A3 | 110.4° | 109.4° |
H2A2 | C2A | H2A3 | 100.0° | 109.5° |
O3 | C3 | C4 | 124.6° | 120.5° |
C3 | O3 | HO3 | 115.1° | 106.9° |
C3 | C4 | C4A | 124.2° | 120.8° |
C3 | C4 | C5 | 120.4° | 118.4° |
C4A | C4 | C5 | 115.4° | 120.8° |
C4 | C4A | N4A | 125.4° | 109.4° |
C4 | C4A | H4A1 | 106.6° | 109.4° |
C4 | C4A | H4A2 | 106.6° | 109.5° |
C4 | C5 | C6 | 117.7° | 119.2° |
C4 | C5 | C5A | 114.7° | 120.4° |
N4A | C4A | H4A1 | 106.6° | 109.5° |
N4A | C4A | H4A2 | 106.6° | 109.5° |
C4A | N4A | OX | 121.4° | 106.7° |
C4A | N4A | HNA | 108.0° | 106.7° |
H4A1 | C4A | H4A2 | 103.0° | 109.5° |
OX | N4A | HNA | 107.9° | 106.8° |
N4A | OX | C1' | 111.2° | 106.8° |
OX | C1' | C2' | 112.2° | 109.5° |
OX | C1' | H1'1 | 111.2° | 109.4° |
OX | C1' | H1'2 | 111.2° | 109.5° |
C2' | C1' | H1'1 | 111.2° | 109.5° |
C2' | C1' | H1'2 | 111.2° | 109.5° |
C1' | C2' | O1' | 118.1° | 120.0° |
C1' | C2' | O2' | 119.0° | 120.0° |
H1'1 | C1' | H1'2 | 99.2° | 109.5° |
O1' | C2' | O2' | 122.9° | 120.0° |
C2' | O2' | HO2 | 119.0° | 120.0° |
C6 | C5 | C5A | 127.6° | 120.4° |
C5 | C6 | H6 | 119.1° | 119.6° |
C5 | C5A | O4P | 121.8° | 109.5° |
C5 | C5A | H5A1 | 107.8° | 109.5° |
C5 | C5A | H5A2 | 107.9° | 109.4° |
O4P | C5A | H5A1 | 107.8° | 109.5° |
O4P | C5A | H5A2 | 107.8° | 109.5° |
C5A | O4P | P | 128.1° | 106.8° |
H5A1 | C5A | H5A2 | 102.0° | 109.4° |
O4P | P | O1P | 111.1° | 109.5° |
O4P | P | O2P | 103.8° | 109.5° |
O4P | P | O3P | 108.5° | 109.5° |
O1P | P | O2P | 108.9° | 109.4° |
O1P | P | O3P | 113.8° | 109.5° |
O2P | P | O3P | 110.3° | 109.5° |
P | O2P | HOP2 | 103.8° | 106.8° |
P | O3P | HOP3 | 108.5° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C2A | C3 | 178.7° | 179.6° |
N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.7° | 29.9° |
N1 | C2 | C3 | O3 | 179.4° | 179.9° |
N1 | C2 | C3 | C4 | 0.8° | 0.6° |
C2 | N1 | C6 | C5 | 1.5° | 0.1° |
C2 | N1 | C6 | H6 | 178.5° | 180.0° |
C6 | N1 | C2 | C2A | 179.8° | 180.0° |
C6 | N1 | C2 | C3 | 0.9° | 0.4° |
N1 | C6 | C5 | C4 | 1.7° | 0.1° |
N1 | C6 | C5 | H6 | 179.9° | 179.9° |
N1 | C6 | C5 | C5A | 179.9° | 180.0° |
C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 125.3° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 116.1° | 120.0° |
C2A | C2 | C3 | O3 | 0.7° | 0.3° |
C2A | C2 | C3 | C4 | 179.4° | 179.8° |
C3 | C2 | C2A | H2A1 | 1.4° | 90.4° |
C3 | C2 | C2A | H2A2 | 126.6° | 29.7° |
C3 | C2 | C2A | H2A3 | 123.9° | 149.7° |
C2 | C3 | O3 | C4 | 179.8° | 179.5° |
C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
C2 | C3 | C4 | C4A | 179.9° | 179.7° |
C2 | C3 | C4 | C5 | 1.2° | 0.5° |
H2A1 | C2A | H2A2 | H2A3 | 116.2° | 119.9° |
O3 | C3 | C4 | C4A | 0.3° | 0.2° |
O3 | C3 | C4 | C5 | 179.1° | 180.0° |
C4 | C3 | O3 | HO3 | 0.2° | 89.9° |
C3 | C4 | C4A | C5 | 178.8° | 179.8° |
C3 | C4 | C4A | N4A | 28.1° | 89.8° |
C3 | C4 | C4A | H4A1 | 97.1° | 30.2° |
C3 | C4 | C4A | H4A2 | 153.4° | 150.2° |
C3 | C4 | C5 | C6 | 1.6° | 0.3° |
C3 | C4 | C5 | C5A | 180.0° | 179.8° |
C4 | C4A | N4A | H4A1 | 125.3° | 119.9° |
C4 | C4A | N4A | H4A2 | 125.2° | 120.0° |
C4 | C4A | H4A1 | H4A2 | 112.0° | 120.0° |
C4 | C4A | N4A | OX | 178.3° | 179.9° |
C4 | C4A | N4A | HNA | 53.0° | 66.2° |
C4A | C4 | C5 | C6 | 179.5° | 179.9° |
C4A | C4 | C5 | C5A | 1.1° | 0.0° |
C5 | C4 | C4A | N4A | 153.0° | 90.0° |
C5 | C4 | C4A | H4A1 | 81.7° | 150.0° |
C5 | C4 | C4A | H4A2 | 27.8° | 30.0° |
C4 | C5 | C6 | C5A | 178.2° | 180.0° |
C4 | C5 | C6 | H6 | 178.3° | 180.0° |
C4 | C5 | C5A | O4P | 48.9° | 180.0° |
C4 | C5 | C5A | H5A1 | 174.2° | 59.9° |
C4 | C5 | C5A | H5A2 | 76.3° | 60.0° |
N4A | C4A | H4A1 | H4A2 | 112.0° | 120.1° |
C4A | N4A | OX | HNA | 125.3° | 113.8° |
C4A | N4A | OX | C1' | 45.4° | 180.0° |
H4A1 | C4A | N4A | OX | 53.0° | 60.0° |
H4A1 | C4A | N4A | HNA | 72.3° | 173.9° |
H4A2 | C4A | N4A | OX | 56.5° | 60.1° |
H4A2 | C4A | N4A | HNA | 178.2° | 53.8° |
N4A | OX | C1' | C2' | 118.3° | 180.0° |
N4A | OX | C1' | H1'1 | 116.4° | 60.0° |
N4A | OX | C1' | H1'2 | 6.9° | 60.0° |
HNA | N4A | OX | C1' | 170.7° | 66.2° |
OX | C1' | C2' | H1'1 | 125.3° | 120.0° |
OX | C1' | C2' | H1'2 | 125.3° | 120.0° |
OX | C1' | H1'1 | H1'2 | 117.1° | 120.0° |
OX | C1' | C2' | O1' | 153.1° | 0.0° |
OX | C1' | C2' | O2' | 27.4° | 180.0° |
C2' | C1' | H1'1 | H1'2 | 117.0° | 120.0° |
C1' | C2' | O1' | O2' | 179.6° | 180.0° |
C1' | C2' | O2' | HO2 | 180.0° | 180.0° |
H1'1 | C1' | C2' | O1' | 27.8° | 120.0° |
H1'1 | C1' | C2' | O2' | 152.7° | 60.0° |
H1'2 | C1' | C2' | O1' | 81.7° | 120.1° |
H1'2 | C1' | C2' | O2' | 97.9° | 60.0° |
O1' | C2' | O2' | HO2 | 0.4° | 0.1° |
C6 | C5 | C5A | O4P | 132.8° | 0.0° |
C6 | C5 | C5A | H5A1 | 7.6° | 120.1° |
C6 | C5 | C5A | H5A2 | 101.9° | 120.0° |
C5A | C5 | C6 | H6 | 0.0° | 0.0° |
C5 | C5A | O4P | H5A1 | 125.3° | 120.1° |
C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
C5 | C5A | H5A1 | H5A2 | 113.4° | 119.9° |
C5 | C5A | O4P | P | 156.5° | 180.0° |
O4P | C5A | H5A1 | H5A2 | 113.4° | 120.0° |
C5A | O4P | P | O1P | 144.1° | 60.1° |
C5A | O4P | P | O2P | 27.2° | 180.0° |
C5A | O4P | P | O3P | 90.1° | 60.0° |
H5A1 | C5A | O4P | P | 31.2° | 59.9° |
H5A2 | C5A | O4P | P | 78.2° | 60.0° |
O4P | P | O1P | O2P | 113.7° | 120.0° |
O4P | P | O1P | O3P | 122.8° | 120.1° |
O4P | P | O2P | O3P | 116.0° | 120.1° |
O4P | P | O2P | HOP2 | 180.0° | 180.0° |
O4P | P | O3P | HOP3 | 180.0° | 59.9° |
O1P | P | O2P | O3P | 125.6° | 120.0° |
O1P | P | O2P | HOP2 | 61.6° | 60.0° |
O1P | P | O3P | HOP3 | 55.8° | 180.0° |
O2P | P | O3P | HOP3 | 66.9° | 60.1° |
O3P | P | O2P | HOP2 | 64.0° | 59.9° |