DCS
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 | 1.36Å | Aromatic |
C2 | C2A | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.12Å | |
C2A | H2A2 | sing | 1.09Å | 1.11Å | |
C2A | H2A3 | sing | 1.09Å | 1.12Å | |
C3 | O3 | sing | 1.36Å | 1.35Å | |
C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.51Å | 1.46Å | |
C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
C4A | N | sing | 1.47Å | 1.30Å | |
C4A | H4A1 | sing | 1.09Å | 1.12Å | |
C4A | H4A2 | sing | 1.09Å | 1.11Å | |
C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
C5 | C5A | sing | 1.51Å | 1.55Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5A | O4P | sing | 1.43Å | 1.43Å | |
C5A | H5A1 | sing | 1.09Å | 1.11Å | |
C5A | H5A2 | sing | 1.09Å | 1.11Å | |
O4P | P | sing | 1.61Å | 1.61Å | |
P | O1P | doub | 1.48Å | 1.47Å | |
P | O2P | sing | 1.61Å | 1.54Å | |
P | O3P | sing | 1.61Å | 1.46Å | |
O2P | HOP2 | sing | 0.97Å | 0.95Å | |
O3P | HOP3 | sing | 0.97Å | 0.95Å | |
N | CA | sing | 1.47Å | 1.34Å | |
N | HN | sing | 1.01Å | 1.02Å | |
CA | C | sing | 1.52Å | 1.39Å | |
CA | CB | sing | 1.55Å | 1.39Å | |
CA | HA | sing | 1.09Å | 1.11Å | |
C | O | doub | 1.21Å | 1.28Å | |
C | ND | sing | 1.35Å | 1.30Å | |
ND | OG | sing | 1.41Å | 1.43Å | |
ND | HND | sing | 0.97Å | 1.02Å | |
OG | CB | sing | 1.44Å | 1.36Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 123.7° | 121.8° |
N1 | C2 | C2A | 120.5° | 119.7° |
N1 | C2 | C3 | 117.5° | 120.7° |
N1 | C6 | C5 | 118.7° | 120.9° |
N1 | C6 | H6 | 120.7° | 119.5° |
C2A | C2 | C3 | 121.9° | 119.6° |
C2 | C2A | H2A1 | 120.5° | 109.5° |
C2 | C2A | H2A2 | 108.3° | 109.5° |
C2 | C2A | H2A3 | 108.3° | 109.5° |
C2 | C3 | O3 | 113.9° | 120.5° |
C2 | C3 | C4 | 121.3° | 119.0° |
H2A1 | C2A | H2A2 | 108.3° | 109.5° |
H2A1 | C2A | H2A3 | 108.2° | 109.5° |
H2A2 | C2A | H2A3 | 101.7° | 109.5° |
O3 | C3 | C4 | 124.8° | 120.5° |
C3 | O3 | HO3 | 113.9° | 106.9° |
C3 | C4 | C4A | 123.6° | 120.8° |
C3 | C4 | C5 | 116.9° | 118.4° |
C4A | C4 | C5 | 119.4° | 120.8° |
C4 | C4A | N | 122.7° | 109.4° |
C4 | C4A | H4A1 | 107.5° | 109.5° |
C4 | C4A | H4A2 | 107.5° | 109.5° |
C4 | C5 | C6 | 121.8° | 119.2° |
C4 | C5 | C5A | 118.2° | 120.4° |
N | C4A | H4A1 | 107.5° | 109.4° |
N | C4A | H4A2 | 107.5° | 109.5° |
C4A | N | CA | 122.7° | 106.7° |
C4A | N | HN | 107.5° | 106.7° |
H4A1 | C4A | H4A2 | 102.3° | 109.5° |
C6 | C5 | C5A | 119.9° | 120.4° |
C5 | C6 | H6 | 120.7° | 119.6° |
C5 | C5A | O4P | 113.9° | 109.4° |
C5 | C5A | H5A1 | 110.6° | 109.4° |
C5 | C5A | H5A2 | 110.6° | 109.4° |
O4P | C5A | H5A1 | 110.6° | 109.6° |
O4P | C5A | H5A2 | 110.6° | 109.4° |
C5A | O4P | P | 121.6° | 106.8° |
H5A1 | C5A | H5A2 | 99.8° | 109.5° |
O4P | P | O1P | 106.6° | 109.5° |
O4P | P | O2P | 107.4° | 109.5° |
O4P | P | O3P | 105.6° | 109.5° |
O1P | P | O2P | 112.1° | 109.4° |
O1P | P | O3P | 115.4° | 109.5° |
O2P | P | O3P | 109.1° | 109.5° |
P | O2P | HOP2 | 107.5° | 106.8° |
P | O3P | HOP3 | 105.6° | 106.8° |
CA | N | HN | 107.6° | 106.7° |
N | CA | C | 116.5° | 110.8° |
N | CA | CB | 104.9° | 110.8° |
N | CA | HA | 108.2° | 110.6° |
C | CA | CB | 110.5° | 103.0° |
C | CA | HA | 102.5° | 110.7° |
CA | C | O | 137.8° | 126.4° |
CA | C | ND | 108.1° | 107.4° |
CB | CA | HA | 114.6° | 110.7° |
CA | CB | OG | 104.0° | 102.6° |
CA | CB | HB1 | 114.2° | 110.8° |
CA | CB | HB2 | 114.3° | 110.8° |
O | C | ND | 114.1° | 126.2° |
C | ND | OG | 107.8° | 111.7° |
C | ND | HND | 122.3° | 124.1° |
OG | ND | HND | 129.9° | 124.2° |
ND | OG | CB | 109.6° | 107.8° |
OG | CB | HB1 | 114.3° | 110.8° |
OG | CB | HB2 | 114.3° | 110.8° |
HB1 | CB | HB2 | 96.2° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C2A | C3 | 176.3° | 179.7° |
N1 | C2 | C2A | H2A1 | 179.9° | 90.0° |
N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.8° | 30.0° |
N1 | C2 | C3 | O3 | 177.2° | 180.0° |
N1 | C2 | C3 | C4 | 0.6° | 0.6° |
C2 | N1 | C6 | C5 | 2.1° | 0.0° |
C2 | N1 | C6 | H6 | 177.9° | 180.0° |
C6 | N1 | C2 | C2A | 179.5° | 179.9° |
C6 | N1 | C2 | C3 | 3.0° | 0.3° |
N1 | C6 | C5 | C4 | 1.3° | 0.0° |
N1 | C6 | C5 | H6 | 179.9° | 180.0° |
N1 | C6 | C5 | C5A | 176.7° | 180.0° |
C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 113.9° | 120.0° |
C2A | C2 | C3 | O3 | 0.7° | 0.3° |
C2A | C2 | C3 | C4 | 177.0° | 179.8° |
C3 | C2 | C2A | H2A1 | 3.7° | 90.4° |
C3 | C2 | C2A | H2A2 | 121.6° | 29.7° |
C3 | C2 | C2A | H2A3 | 128.9° | 149.7° |
C2 | C3 | O3 | C4 | 177.7° | 179.5° |
C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
C2 | C3 | C4 | C4A | 179.2° | 179.7° |
C2 | C3 | C4 | C5 | 2.4° | 0.5° |
H2A1 | C2A | H2A2 | H2A3 | 113.9° | 120.0° |
O3 | C3 | C4 | C4A | 3.2° | 0.2° |
O3 | C3 | C4 | C5 | 179.9° | 180.0° |
C4 | C3 | O3 | HO3 | 2.3° | 89.9° |
C3 | C4 | C4A | C5 | 176.8° | 179.8° |
C3 | C4 | C4A | N | 11.9° | 89.7° |
C3 | C4 | C4A | H4A1 | 137.2° | 30.2° |
C3 | C4 | C4A | H4A2 | 113.3° | 150.2° |
C3 | C4 | C5 | C6 | 3.4° | 0.3° |
C3 | C4 | C5 | C5A | 178.9° | 179.8° |
C4 | C4A | N | H4A1 | 125.2° | 119.9° |
C4 | C4A | N | H4A2 | 125.3° | 120.0° |
C4 | C4A | H4A1 | H4A2 | 113.0° | 120.0° |
C4A | C4 | C5 | C6 | 179.6° | 179.9° |
C4A | C4 | C5 | C5A | 4.1° | 0.0° |
C4 | C4A | N | CA | 127.5° | 180.0° |
C4 | C4A | N | HN | 107.1° | 66.2° |
C5 | C4 | C4A | N | 164.8° | 90.1° |
C5 | C4 | C4A | H4A1 | 39.6° | 150.0° |
C5 | C4 | C4A | H4A2 | 69.9° | 30.0° |
C4 | C5 | C6 | C5A | 175.4° | 180.0° |
C4 | C5 | C6 | H6 | 178.8° | 180.0° |
C4 | C5 | C5A | O4P | 74.7° | 180.0° |
C4 | C5 | C5A | H5A1 | 160.1° | 60.0° |
C4 | C5 | C5A | H5A2 | 50.5° | 60.1° |
N | C4A | H4A1 | H4A2 | 113.1° | 120.1° |
C4A | N | CA | HN | 125.3° | 113.8° |
C4A | N | CA | C | 178.3° | 93.8° |
C4A | N | CA | CB | 59.2° | 152.5° |
C4A | N | CA | HA | 63.6° | 29.3° |
H4A1 | C4A | N | CA | 107.2° | 60.1° |
H4A1 | C4A | N | HN | 18.1° | 173.8° |
H4A2 | C4A | N | CA | 2.3° | 60.0° |
H4A2 | C4A | N | HN | 127.6° | 53.8° |
C6 | C5 | C5A | O4P | 109.7° | 0.0° |
C6 | C5 | C5A | H5A1 | 15.5° | 120.1° |
C6 | C5 | C5A | H5A2 | 125.1° | 119.9° |
C5A | C5 | C6 | H6 | 3.4° | 0.0° |
C5 | C5A | O4P | H5A1 | 125.2° | 120.0° |
C5 | C5A | O4P | H5A2 | 125.2° | 119.9° |
C5 | C5A | H5A1 | H5A2 | 116.5° | 120.0° |
C5 | C5A | O4P | P | 160.7° | 180.0° |
O4P | C5A | H5A1 | H5A2 | 116.5° | 120.0° |
C5A | O4P | P | O1P | 65.7° | 60.1° |
C5A | O4P | P | O2P | 173.9° | 180.0° |
C5A | O4P | P | O3P | 57.6° | 59.9° |
H5A1 | C5A | O4P | P | 74.0° | 60.0° |
H5A2 | C5A | O4P | P | 35.5° | 60.1° |
O4P | P | O1P | O2P | 117.3° | 120.0° |
O4P | P | O1P | O3P | 117.0° | 120.0° |
O4P | P | O2P | O3P | 114.1° | 120.0° |
O4P | P | O2P | HOP2 | 180.0° | 180.0° |
O4P | P | O3P | HOP3 | 180.0° | 60.0° |
O1P | P | O2P | O3P | 129.1° | 120.0° |
O1P | P | O2P | HOP2 | 63.2° | 60.0° |
O1P | P | O3P | HOP3 | 62.6° | 180.0° |
O2P | P | O3P | HOP3 | 64.7° | 60.0° |
O3P | P | O2P | HOP2 | 65.9° | 60.0° |
N | CA | C | CB | 119.6° | 118.5° |
N | CA | C | HA | 117.9° | 123.1° |
N | CA | CB | HA | 118.6° | 123.2° |
N | CA | C | O | 62.6° | 46.2° |
N | CA | C | ND | 120.0° | 133.5° |
N | CA | CB | OG | 125.7° | 143.5° |
N | CA | CB | HB1 | 0.5° | 25.2° |
N | CA | CB | HB2 | 109.0° | 98.2° |
HN | N | CA | C | 56.4° | 20.0° |
HN | N | CA | CB | 66.1° | 93.7° |
HN | N | CA | HA | 171.1° | 143.1° |
C | CA | CB | HA | 115.1° | 118.3° |
CA | C | O | ND | 177.4° | 179.7° |
CA | C | ND | OG | 1.2° | 1.5° |
CA | C | ND | HND | 178.9° | 178.7° |
C | CA | CB | OG | 0.6° | 25.0° |
C | CA | CB | HB1 | 125.9° | 93.3° |
C | CA | CB | HB2 | 124.6° | 143.3° |
CB | CA | C | O | 177.8° | 164.8° |
CB | CA | C | ND | 0.4° | 14.9° |
CA | CB | OG | ND | 1.3° | 26.9° |
CA | CB | OG | HB1 | 125.2° | 118.2° |
CA | CB | OG | HB2 | 125.3° | 118.3° |
CA | CB | HB1 | HB2 | 120.2° | 123.4° |
HA | CA | C | O | 55.3° | 76.8° |
HA | CA | C | ND | 122.1° | 103.4° |
HA | CA | CB | OG | 115.7° | 93.3° |
HA | CA | CB | HB1 | 119.1° | 148.4° |
HA | CA | CB | HB2 | 9.5° | 25.0° |
O | C | ND | OG | 179.3° | 178.8° |
O | C | ND | HND | 0.7° | 1.1° |
C | ND | OG | HND | 179.9° | 179.9° |
C | ND | OG | CB | 1.7° | 18.9° |
ND | OG | CB | HB1 | 126.5° | 91.4° |
ND | OG | CB | HB2 | 123.9° | 145.2° |
HND | ND | OG | CB | 178.4° | 161.2° |
OG | CB | HB1 | HB2 | 120.2° | 123.4° |