ATA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N' | CA' | sing | 1.47Å | 1.50Å | |
N' | HN'1 | sing | 1.01Å | 1.02Å | |
N' | HN'2 | sing | 1.01Å | 1.02Å | |
CA' | CB' | sing | 1.53Å | 1.54Å | |
CA' | CC' | sing | 1.51Å | 1.54Å | |
CA' | HA' | sing | 1.09Å | 1.12Å | |
CB' | CG' | sing | 1.53Å | 1.51Å | |
CB' | HB'1 | sing | 1.09Å | 1.11Å | |
CB' | HB'2 | sing | 1.09Å | 1.12Å | |
CG' | C' | sing | 1.51Å | 1.52Å | |
CG' | HG'1 | sing | 1.09Å | 1.12Å | |
CG' | HG'2 | sing | 1.09Å | 1.12Å | |
CC' | O1' | doub | 1.21Å | 1.25Å | |
CC' | O2' | sing | 1.34Å | 1.24Å | |
O2' | HO'2 | sing | 0.97Å | 0.95Å | |
C' | O' | doub | 1.21Å | 1.23Å | |
C' | N | sing | 1.35Å | 1.34Å | |
N5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
N5 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | N11 | sing | 1.38Å | 1.50Å | |
N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
C2 | SG | sing | 1.76Å | 1.76Å | |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
C4 | N7 | sing | 1.38Å | 1.51Å | |
N | CA | sing | 1.46Å | 1.45Å | |
N | HN | sing | 0.97Å | 1.02Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CA | CB | sing | 1.53Å | 1.53Å | |
CA | HA | sing | 1.09Å | 1.11Å | |
C | O | doub | 1.21Å | 1.24Å | |
C | ND | sing | 1.35Å | 1.33Å | |
CB | SG | sing | 1.81Å | 1.82Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.12Å | |
N7 | C8 | sing | 1.46Å | 1.51Å | |
N7 | H7 | sing | 0.97Å | 1.02Å | |
N11 | C12 | sing | 1.47Å | 1.48Å | |
N11 | H11 | sing | 0.97Å | 1.02Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
C13 | H133 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | C10 | sing | 1.53Å | 1.55Å | |
C8 | H8 | sing | 1.09Å | 1.11Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C9 | H93 | sing | 1.09Å | 1.12Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C10 | H103 | sing | 1.09Å | 1.11Å | |
ND | CAD | sing | 1.47Å | 1.46Å | |
ND | HN' | sing | 0.97Å | 1.02Å | |
CAD | CD | sing | 1.51Å | 1.53Å | |
CAD | HA'1 | sing | 1.09Å | 1.11Å | |
CAD | HA'2 | sing | 1.09Å | 1.11Å | |
CD | OD | doub | 1.21Å | 1.25Å | |
CD | OT' | sing | 1.34Å | 1.26Å | |
OT' | HO' | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA' | N' | HN'1 | 111.8° | 106.7° |
CA' | N' | HN'2 | 111.3° | 106.7° |
N' | CA' | CB' | 111.8° | 109.5° |
N' | CA' | CC' | 105.3° | 109.5° |
N' | CA' | HA' | 110.9° | 109.5° |
HN'1 | N' | HN'2 | 111.4° | 106.6° |
CB' | CA' | CC' | 109.9° | 109.5° |
CB' | CA' | HA' | 106.3° | 109.5° |
CA' | CB' | CG' | 116.4° | 109.5° |
CA' | CB' | HB'1 | 109.7° | 109.5° |
CA' | CB' | HB'2 | 109.7° | 109.5° |
CC' | CA' | HA' | 112.7° | 109.4° |
CA' | CC' | O1' | 120.3° | 120.0° |
CA' | CC' | O2' | 115.3° | 120.0° |
CG' | CB' | HB'1 | 109.7° | 109.4° |
CG' | CB' | HB'2 | 109.7° | 109.4° |
CB' | CG' | C' | 119.6° | 109.5° |
CB' | CG' | HG'1 | 108.6° | 109.4° |
CB' | CG' | HG'2 | 108.6° | 109.4° |
HB'1 | CB' | HB'2 | 100.5° | 109.5° |
C' | CG' | HG'1 | 108.6° | 109.5° |
C' | CG' | HG'2 | 108.6° | 109.5° |
CG' | C' | O' | 116.9° | 120.0° |
CG' | C' | N | 116.6° | 120.0° |
HG'1 | CG' | HG'2 | 101.4° | 109.5° |
O1' | CC' | O2' | 124.3° | 120.0° |
CC' | O2' | HO'2 | 115.3° | 119.9° |
O' | C' | N | 120.1° | 120.0° |
C' | N | CA | 129.4° | 120.0° |
C' | N | HN | 110.7° | 120.0° |
C6 | N5 | C4 | 109.0° | 120.0° |
N5 | C6 | N1 | 119.5° | 120.0° |
N5 | C6 | N11 | 113.4° | 120.0° |
N5 | C4 | N3 | 122.6° | 120.1° |
N5 | C4 | N7 | 115.1° | 120.0° |
N1 | C6 | N11 | 118.6° | 120.0° |
C6 | N1 | C2 | 113.9° | 120.0° |
C6 | N11 | C12 | 107.4° | 120.0° |
C6 | N11 | H11 | 113.0° | 120.0° |
N1 | C2 | N3 | 120.9° | 120.0° |
N1 | C2 | SG | 116.5° | 120.0° |
N3 | C2 | SG | 116.5° | 120.0° |
C2 | N3 | C4 | 112.3° | 120.0° |
C2 | SG | CB | 117.5° | 100.0° |
N3 | C4 | N7 | 120.5° | 120.0° |
C4 | N7 | C8 | 114.5° | 120.0° |
C4 | N7 | H7 | 110.4° | 120.0° |
CA | N | HN | 119.8° | 120.0° |
N | CA | C | 115.0° | 109.5° |
N | CA | CB | 117.9° | 109.5° |
N | CA | HA | 99.6° | 109.5° |
C | CA | CB | 113.4° | 109.4° |
C | CA | HA | 106.1° | 109.4° |
CA | C | O | 118.0° | 120.0° |
CA | C | ND | 117.4° | 120.0° |
CB | CA | HA | 102.0° | 109.5° |
CA | CB | SG | 115.7° | 109.5° |
CA | CB | HB1 | 110.0° | 109.5° |
CA | CB | HB2 | 110.0° | 109.5° |
O | C | ND | 122.7° | 120.1° |
C | ND | CAD | 126.9° | 119.9° |
C | ND | HN' | 111.3° | 120.0° |
SG | CB | HB1 | 109.9° | 109.5° |
SG | CB | HB2 | 109.9° | 109.5° |
HB1 | CB | HB2 | 100.2° | 109.4° |
C8 | N7 | H7 | 110.4° | 120.0° |
N7 | C8 | C9 | 110.5° | 109.5° |
N7 | C8 | C10 | 112.5° | 109.5° |
N7 | C8 | H8 | 106.8° | 109.5° |
C12 | N11 | H11 | 113.0° | 119.9° |
N11 | C12 | C13 | 116.0° | 109.5° |
N11 | C12 | H121 | 109.9° | 109.4° |
N11 | C12 | H122 | 109.9° | 109.5° |
C13 | C12 | H121 | 109.8° | 109.5° |
C13 | C12 | H122 | 109.8° | 109.5° |
C12 | C13 | H131 | 115.9° | 109.5° |
C12 | C13 | H132 | 109.9° | 109.5° |
C12 | C13 | H133 | 109.9° | 109.5° |
H121 | C12 | H122 | 100.3° | 109.4° |
H131 | C13 | H132 | 109.8° | 109.5° |
H131 | C13 | H133 | 109.8° | 109.5° |
H132 | C13 | H133 | 100.4° | 109.4° |
C9 | C8 | C10 | 109.9° | 109.4° |
C9 | C8 | H8 | 109.5° | 109.5° |
C8 | C9 | H91 | 110.5° | 109.5° |
C8 | C9 | H92 | 111.8° | 109.5° |
C8 | C9 | H93 | 111.8° | 109.6° |
C10 | C8 | H8 | 107.5° | 109.5° |
C8 | C10 | H101 | 112.4° | 109.5° |
C8 | C10 | H102 | 111.1° | 109.4° |
C8 | C10 | H103 | 111.1° | 109.5° |
H91 | C9 | H92 | 111.8° | 109.4° |
H91 | C9 | H93 | 111.8° | 109.4° |
H92 | C9 | H93 | 98.6° | 109.5° |
H101 | C10 | H102 | 111.2° | 109.5° |
H101 | C10 | H103 | 111.2° | 109.5° |
H102 | C10 | H103 | 99.3° | 109.5° |
CAD | ND | HN' | 121.8° | 120.1° |
ND | CAD | CD | 106.8° | 109.4° |
ND | CAD | HA'1 | 113.2° | 109.5° |
ND | CAD | HA'2 | 113.2° | 109.4° |
CD | CAD | HA'1 | 113.2° | 109.5° |
CD | CAD | HA'2 | 113.2° | 109.5° |
CAD | CD | OD | 120.2° | 120.0° |
CAD | CD | OT' | 110.7° | 120.0° |
HA'1 | CAD | HA'2 | 97.3° | 109.5° |
OD | CD | OT' | 121.4° | 119.9° |
CD | OT' | HO' | 110.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA' | N' | HN'1 | HN'2 | 125.3° | 113.8° |
N' | CA' | CB' | CC' | 116.6° | 120.0° |
N' | CA' | CB' | HA' | 121.1° | 120.0° |
N' | CA' | CC' | HA' | 121.0° | 120.0° |
N' | CA' | CB' | CG' | 158.4° | 60.0° |
N' | CA' | CB' | HB'1 | 33.2° | 180.0° |
N' | CA' | CB' | HB'2 | 76.3° | 60.0° |
N' | CA' | CC' | O1' | 141.7° | 30.0° |
N' | CA' | CC' | O2' | 37.7° | 149.9° |
HN'1 | N' | CA' | CB' | 180.0° | 53.7° |
HN'1 | N' | CA' | CC' | 60.6° | 173.8° |
HN'1 | N' | CA' | HA' | 61.6° | 66.3° |
HN'2 | N' | CA' | CB' | 54.7° | 60.0° |
HN'2 | N' | CA' | CC' | 174.1° | 60.0° |
HN'2 | N' | CA' | HA' | 63.7° | 180.0° |
CB' | CA' | CC' | HA' | 118.3° | 120.0° |
CA' | CB' | CG' | HB'1 | 125.3° | 120.0° |
CA' | CB' | CG' | HB'2 | 125.3° | 120.0° |
CA' | CB' | HB'1 | HB'2 | 115.5° | 120.0° |
CA' | CB' | CG' | C' | 154.6° | 180.0° |
CA' | CB' | CG' | HG'1 | 29.3° | 60.0° |
CA' | CB' | CG' | HG'2 | 80.2° | 60.0° |
CB' | CA' | CC' | O1' | 97.7° | 90.0° |
CB' | CA' | CC' | O2' | 82.9° | 90.1° |
CC' | CA' | CB' | CG' | 84.9° | 180.0° |
CC' | CA' | CB' | HB'1 | 149.8° | 60.0° |
CC' | CA' | CB' | HB'2 | 40.3° | 60.0° |
CA' | CC' | O1' | O2' | 179.4° | 179.9° |
CA' | CC' | O2' | HO'2 | 180.0° | 180.0° |
HA' | CA' | CB' | CG' | 37.3° | 60.0° |
HA' | CA' | CB' | HB'1 | 88.0° | 60.0° |
HA' | CA' | CB' | HB'2 | 162.5° | NaN° |
HA' | CA' | CC' | O1' | 20.7° | 150.0° |
HA' | CA' | CC' | O2' | 158.7° | 29.9° |
CG' | CB' | HB'1 | HB'2 | 115.5° | 120.0° |
CB' | CG' | C' | HG'1 | 125.3° | 120.0° |
CB' | CG' | C' | HG'2 | 125.3° | 120.0° |
CB' | CG' | HG'1 | HG'2 | 114.3° | 119.9° |
CB' | CG' | C' | O' | 3.8° | 0.0° |
CB' | CG' | C' | N | 148.2° | 180.0° |
HB'1 | CB' | CG' | C' | 80.1° | 60.0° |
HB'1 | CB' | CG' | HG'1 | 154.6° | 180.0° |
HB'1 | CB' | CG' | HG'2 | 45.1° | 60.0° |
HB'2 | CB' | CG' | C' | 29.3° | 60.0° |
HB'2 | CB' | CG' | HG'1 | 96.0° | 60.0° |
HB'2 | CB' | CG' | HG'2 | 154.5° | 180.0° |
C' | CG' | HG'1 | HG'2 | 114.2° | 120.0° |
CG' | C' | O' | N | 151.0° | 180.0° |
CG' | C' | N | CA | 162.3° | 180.0° |
CG' | C' | N | HN | 17.7° | 0.0° |
HG'1 | CG' | C' | O' | 121.5° | 120.0° |
HG'1 | CG' | C' | N | 86.5° | 60.1° |
HG'2 | CG' | C' | O' | 129.1° | 120.0° |
HG'2 | CG' | C' | N | 22.9° | 60.0° |
O1' | CC' | O2' | HO'2 | 0.6° | 0.1° |
O' | C' | N | CA | 46.7° | 0.0° |
O' | C' | N | HN | 133.4° | 180.0° |
C' | N | CA | HN | 180.0° | 180.0° |
C' | N | CA | C | 178.2° | 90.0° |
C' | N | CA | CB | 40.3° | 150.1° |
C' | N | CA | HA | 68.9° | 30.1° |
N5 | C6 | N1 | N11 | 146.0° | 179.8° |
N5 | C6 | N1 | C2 | 20.8° | 0.4° |
C6 | N5 | C4 | N3 | 35.6° | 0.1° |
C6 | N5 | C4 | N7 | 159.5° | 180.0° |
N5 | C6 | N11 | C12 | 25.2° | 180.0° |
N5 | C6 | N11 | H11 | 150.4° | 0.1° |
C4 | N5 | C6 | N1 | 47.5° | 0.2° |
C4 | N5 | C6 | N11 | 164.8° | 180.0° |
N5 | C4 | N3 | C2 | 1.8° | 0.1° |
N5 | C4 | N3 | N7 | 164.2° | 179.9° |
N5 | C4 | N7 | C8 | 119.2° | 180.0° |
N5 | C4 | N7 | H7 | 115.4° | 0.0° |
C6 | N1 | C2 | N3 | 22.0° | 0.5° |
C6 | N1 | C2 | SG | 173.4° | 179.9° |
N1 | C6 | N11 | C12 | 122.8° | 0.2° |
N1 | C6 | N11 | H11 | 2.4° | 179.8° |
N11 | C6 | N1 | C2 | 166.8° | 179.8° |
C6 | N11 | C12 | H11 | 125.2° | 179.9° |
C6 | N11 | C12 | C13 | 159.1° | 180.0° |
C6 | N11 | C12 | H121 | 75.6° | 59.9° |
C6 | N11 | C12 | H122 | 33.8° | 60.0° |
N1 | C2 | N3 | SG | 151.4° | 179.6° |
N1 | C2 | N3 | C4 | 32.7° | 0.3° |
N1 | C2 | SG | CB | 169.0° | 0.3° |
C2 | N3 | C4 | N7 | 162.4° | 180.0° |
N3 | C2 | SG | CB | 16.3° | 179.9° |
SG | C2 | N3 | C4 | 175.9° | 180.0° |
C2 | SG | CB | CA | 122.0° | 180.0° |
C2 | SG | CB | HB1 | 112.7° | 60.0° |
C2 | SG | CB | HB2 | 3.3° | 60.0° |
N3 | C4 | N7 | C8 | 75.4° | 0.1° |
N3 | C4 | N7 | H7 | 49.9° | 179.9° |
C4 | N7 | C8 | H7 | 125.3° | 180.0° |
C4 | N7 | C8 | C9 | 147.4° | 150.0° |
C4 | N7 | C8 | C10 | 24.2° | 90.0° |
C4 | N7 | C8 | H8 | 93.5° | 30.0° |
N | CA | C | CB | 139.9° | 120.0° |
N | CA | C | HA | 109.1° | 120.1° |
N | CA | CB | HA | 107.8° | 120.0° |
N | CA | C | O | 124.8° | 150.0° |
N | CA | C | ND | 70.8° | 30.0° |
N | CA | CB | SG | 80.0° | 60.0° |
N | CA | CB | HB1 | 45.3° | 180.0° |
N | CA | CB | HB2 | 154.7° | 60.1° |
HN | N | CA | C | 1.7° | 90.0° |
HN | N | CA | CB | 139.7° | 30.0° |
HN | N | CA | HA | 111.2° | 150.0° |
C | CA | CB | HA | 113.6° | 119.9° |
CA | C | O | ND | 163.5° | 180.0° |
C | CA | CB | SG | 141.4° | 180.0° |
C | CA | CB | HB1 | 93.3° | 60.0° |
C | CA | CB | HB2 | 16.1° | 60.0° |
CA | C | ND | CAD | 155.4° | 180.0° |
CA | C | ND | HN' | 24.6° | 0.0° |
CB | CA | C | O | 15.1° | 90.0° |
CB | CA | C | ND | 149.3° | 90.0° |
CA | CB | SG | HB1 | 125.3° | 120.0° |
CA | CB | SG | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 115.8° | 119.9° |
HA | CA | C | O | 126.2° | 29.9° |
HA | CA | C | ND | 38.2° | 150.0° |
HA | CA | CB | SG | 27.8° | 60.0° |
HA | CA | CB | HB1 | 153.1° | 60.0° |
HA | CA | CB | HB2 | 97.4° | 179.9° |
O | C | ND | CAD | 41.0° | 0.0° |
O | C | ND | HN' | 139.0° | 180.0° |
C | ND | CAD | HN' | 180.0° | 180.0° |
C | ND | CAD | CD | 40.5° | 180.0° |
C | ND | CAD | HA'1 | 84.8° | 60.0° |
C | ND | CAD | HA'2 | 165.7° | 60.0° |
SG | CB | HB1 | HB2 | 115.7° | 120.1° |
N7 | C8 | C9 | C10 | 124.7° | 120.0° |
N7 | C8 | C9 | H8 | 117.4° | 120.0° |
N7 | C8 | C10 | H8 | 117.3° | 120.0° |
N7 | C8 | C9 | H91 | 180.0° | 180.0° |
N7 | C8 | C9 | H92 | 54.8° | 60.1° |
N7 | C8 | C9 | H93 | 54.7° | 60.0° |
N7 | C8 | C10 | H101 | 180.0° | 60.0° |
N7 | C8 | C10 | H102 | 54.7° | 60.0° |
N7 | C8 | C10 | H103 | 54.8° | 180.0° |
H7 | N7 | C8 | C9 | 22.1° | 30.0° |
H7 | N7 | C8 | C10 | 101.1° | 90.0° |
H7 | N7 | C8 | H8 | 141.2° | 150.0° |
N11 | C12 | C13 | H121 | 125.3° | 120.0° |
N11 | C12 | C13 | H122 | 125.3° | 120.0° |
N11 | C12 | H121 | H122 | 115.7° | 119.9° |
N11 | C12 | C13 | H131 | 180.0° | 180.0° |
N11 | C12 | C13 | H132 | 54.8° | 60.0° |
N11 | C12 | C13 | H133 | 54.8° | 60.0° |
H11 | N11 | C12 | C13 | 75.7° | 0.0° |
H11 | N11 | C12 | H121 | 49.6° | 120.1° |
H11 | N11 | C12 | H122 | 159.1° | 120.0° |
C13 | C12 | H121 | H122 | 115.6° | 120.0° |
C12 | C13 | H131 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H133 | 125.3° | 120.0° |
C12 | C13 | H132 | H133 | 115.7° | 120.0° |
H121 | C12 | C13 | H131 | 54.7° | 60.0° |
H121 | C12 | C13 | H132 | 180.0° | 60.1° |
H121 | C12 | C13 | H133 | 70.5° | 180.0° |
H122 | C12 | C13 | H131 | 54.7° | 60.0° |
H122 | C12 | C13 | H132 | 70.5° | 180.0° |
H122 | C12 | C13 | H133 | 179.9° | 60.0° |
H131 | C13 | H132 | H133 | 115.6° | 120.0° |
C9 | C8 | C10 | H8 | 119.1° | 120.0° |
C8 | C9 | H91 | H92 | 125.3° | 120.0° |
C8 | C9 | H91 | H93 | 125.3° | 120.1° |
C8 | C9 | H92 | H93 | 117.7° | 120.1° |
C9 | C8 | C10 | H101 | 56.4° | 60.0° |
C9 | C8 | C10 | H102 | 68.8° | 180.0° |
C9 | C8 | C10 | H103 | 178.3° | 60.0° |
C10 | C8 | C9 | H91 | 55.3° | 60.0° |
C10 | C8 | C9 | H92 | 179.5° | 180.0° |
C10 | C8 | C9 | H93 | 70.0° | 60.0° |
C8 | C10 | H101 | H102 | 125.2° | 120.0° |
C8 | C10 | H101 | H103 | 125.2° | 120.0° |
C8 | C10 | H102 | H103 | 117.0° | 120.0° |
H8 | C8 | C9 | H91 | 62.5° | 60.0° |
H8 | C8 | C9 | H92 | 62.7° | 60.0° |
H8 | C8 | C9 | H93 | 172.1° | 180.0° |
H8 | C8 | C10 | H101 | 62.7° | 180.0° |
H8 | C8 | C10 | H102 | 172.0° | 60.0° |
H8 | C8 | C10 | H103 | 62.5° | 60.0° |
H91 | C9 | H92 | H93 | 117.7° | 119.9° |
H101 | C10 | H102 | H103 | 117.1° | 120.0° |
ND | CAD | CD | HA'1 | 125.2° | 120.0° |
ND | CAD | CD | HA'2 | 125.2° | 119.9° |
ND | CAD | HA'1 | HA'2 | 119.1° | 120.0° |
ND | CAD | CD | OD | 155.8° | 0.0° |
ND | CAD | CD | OT' | 6.0° | 180.0° |
HN' | ND | CAD | CD | 139.5° | 0.0° |
HN' | ND | CAD | HA'1 | 95.3° | 120.0° |
HN' | ND | CAD | HA'2 | 14.2° | 120.0° |
CD | CAD | HA'1 | HA'2 | 119.1° | 120.0° |
CAD | CD | OD | OT' | 146.5° | 180.0° |
CAD | CD | OT' | HO' | 180.0° | 180.0° |
HA'1 | CAD | CD | OD | 79.0° | 120.0° |
HA'1 | CAD | CD | OT' | 131.3° | 60.0° |
HA'2 | CAD | CD | OD | 30.6° | 119.9° |
HA'2 | CAD | CD | OT' | 119.2° | 60.1° |
OD | CD | OT' | HO' | 30.7° | 0.0° |