TA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C | CA | sing | 1.52Å | 1.52Å | |
| C | OXT | sing | 1.36Å | 19.62Å | |
| CA | CB | sing | 1.54Å | 1.55Å | |
| CA | NT1 | sing | 1.47Å | 1.44Å | |
| CA | HA | sing | 1.10Å | 1.11Å | |
| CB | CG | sing | 1.54Å | 1.53Å | |
| CB | HB2 | sing | 1.10Å | 1.12Å | |
| CB | HB3 | sing | 1.10Å | 1.12Å | |
| CG | CD2 | sing | 1.53Å | 1.53Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | HG | sing | 1.10Å | 1.12Å | |
| CD2 | HD21 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.10Å | 1.12Å | |
| CD2 | HD23 | sing | 1.09Å | 1.12Å | |
| CD1 | HD11 | sing | 1.10Å | 1.12Å | |
| CD1 | HD12 | sing | 1.10Å | 1.12Å | |
| CD1 | HD13 | sing | 1.09Å | 1.11Å | |
| NT1 | CT5 | sing | 1.34Å | 1.34Å | Aromatic |
| NT1 | NT2 | sing | 1.33Å | 1.35Å | Aromatic |
| CT5 | CT4 | doub | 1.37Å | 1.36Å | Aromatic |
| CT5 | HT5 | sing | 1.08Å | 1.10Å | |
| CT4 | NT3 | sing | 1.37Å | 1.36Å | Aromatic |
| CT4 | CT6 | sing | 1.47Å | 1.50Å | |
| NT3 | NT2 | doub | 1.33Å | 1.31Å | Aromatic |
| CT6 | N | sing | 1.45Å | 1.49Å | |
| CT6 | HT61 | sing | 1.11Å | 1.12Å | |
| CT6 | HT62 | sing | 1.11Å | 1.12Å | |
| N | H | sing | 1.00Å | 1.02Å | |
| N | H2 | sing | 1.00Å | 1.02Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 120.0° | 126.2° |
| O | C | OXT | 85.4° | 123.0° |
| CA | C | OXT | 107.7° | 110.7° |
| C | CA | CB | 106.9° | 111.3° |
| C | CA | NT1 | 108.3° | 111.2° |
| C | CA | HA | 111.9° | 105.3° |
| C | OXT | HXT | 85.4° | 111.9° |
| CB | CA | NT1 | 109.5° | 113.0° |
| CB | CA | HA | 110.8° | 109.2° |
| CA | CB | CG | 119.7° | 115.4° |
| CA | CB | HB2 | 108.5° | 109.1° |
| CA | CB | HB3 | 108.5° | 109.4° |
| NT1 | CA | HA | 109.3° | 106.5° |
| CA | NT1 | CT5 | 129.0° | 126.6° |
| CA | NT1 | NT2 | 121.7° | 119.6° |
| CG | CB | HB2 | 108.5° | 108.4° |
| CG | CB | HB3 | 108.5° | 109.1° |
| CB | CG | CD2 | 109.7° | 112.3° |
| CB | CG | CD1 | 117.5° | 109.6° |
| CB | CG | HG | 104.1° | 109.5° |
| HB2 | CB | HB3 | 101.5° | 105.1° |
| CD2 | CG | CD1 | 111.0° | 109.6° |
| CD2 | CG | HG | 111.6° | 108.4° |
| CG | CD2 | HD21 | 112.1° | 111.3° |
| CG | CD2 | HD22 | 109.7° | 110.7° |
| CG | CD2 | HD23 | 112.1° | 111.5° |
| CD1 | CG | HG | 102.5° | 107.3° |
| CG | CD1 | HD11 | 109.3° | 110.8° |
| CG | CD1 | HD12 | 117.5° | 111.3° |
| CG | CD1 | HD13 | 109.3° | 110.8° |
| HD21 | CD2 | HD22 | 112.2° | 107.9° |
| HD21 | CD2 | HD23 | 98.3° | 108.2° |
| HD22 | CD2 | HD23 | 112.1° | 107.1° |
| HD11 | CD1 | HD12 | 109.3° | 108.1° |
| HD11 | CD1 | HD13 | 100.8° | 107.6° |
| HD12 | CD1 | HD13 | 109.3° | 108.0° |
| CT5 | NT1 | NT2 | 109.2° | 113.9° |
| NT1 | CT5 | CT4 | 106.2° | 102.5° |
| NT1 | CT5 | HT5 | 126.5° | 124.2° |
| NT1 | NT2 | NT3 | 108.2° | 106.1° |
| CT4 | CT5 | HT5 | 127.3° | 133.3° |
| CT5 | CT4 | NT3 | 108.2° | 109.6° |
| CT5 | CT4 | CT6 | 126.5° | 129.1° |
| NT3 | CT4 | CT6 | 125.1° | 121.3° |
| CT4 | NT3 | NT2 | 108.1° | 107.9° |
| CT4 | CT6 | N | 103.2° | 113.2° |
| CT4 | CT6 | HT61 | 114.6° | 112.2° |
| CT4 | CT6 | HT62 | 114.6° | 112.7° |
| N | CT6 | HT61 | 114.6° | 106.4° |
| N | CT6 | HT62 | 114.6° | 106.2° |
| CT6 | N | H | 114.6° | 118.6° |
| CT6 | N | H2 | 103.2° | 118.6° |
| HT61 | CT6 | HT62 | 95.8° | 105.6° |
| H | N | H2 | 114.6° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 94.9° | 178.0° |
| O | C | CA | CB | 123.3° | 121.9° |
| O | C | CA | NT1 | 118.8° | 5.1° |
| O | C | CA | HA | 1.8° | 120.0° |
| O | C | OXT | HXT | 180.0° | 0.0° |
| C | CA | CB | NT1 | 117.2° | 125.9° |
| C | CA | CB | HA | 122.1° | 115.8° |
| C | CA | NT1 | HA | 122.2° | 114.2° |
| C | CA | CB | CG | 92.2° | 177.8° |
| C | CA | CB | HB2 | 33.0° | 60.0° |
| C | CA | CB | HB3 | 142.5° | 54.5° |
| C | CA | NT1 | CT5 | 140.3° | 114.3° |
| C | CA | NT1 | NT2 | 40.4° | 65.8° |
| CA | C | OXT | HXT | 60.0° | 178.1° |
| OXT | C | CA | CB | 28.3° | 56.1° |
| OXT | C | CA | NT1 | 146.3° | 176.9° |
| OXT | C | CA | HA | 93.1° | 62.0° |
| CB | CA | NT1 | HA | 121.5° | 119.9° |
| CA | CB | CG | HB2 | 125.2° | 122.6° |
| CA | CB | CG | HB3 | 125.3° | 123.5° |
| CA | CB | HB2 | HB3 | 114.2° | 117.2° |
| CA | CB | CG | CD2 | 154.2° | 57.4° |
| CA | CB | CG | CD1 | 26.2° | 64.7° |
| CA | CB | CG | HG | 86.3° | 177.9° |
| CB | CA | NT1 | CT5 | 24.1° | 119.8° |
| CB | CA | NT1 | NT2 | 156.7° | 60.2° |
| NT1 | CA | CB | CG | 150.6° | 56.3° |
| NT1 | CA | CB | HB2 | 84.2° | 65.9° |
| NT1 | CA | CB | HB3 | 25.3° | 179.6° |
| CA | NT1 | CT5 | NT2 | 179.3° | 179.9° |
| CA | NT1 | CT5 | CT4 | 178.9° | 179.9° |
| CA | NT1 | CT5 | HT5 | 1.1° | 0.2° |
| CA | NT1 | NT2 | NT3 | 179.1° | 179.9° |
| HA | CA | CB | CG | 29.9° | 62.0° |
| HA | CA | CB | HB2 | 155.2° | 175.8° |
| HA | CA | CB | HB3 | 95.4° | 61.3° |
| HA | CA | NT1 | CT5 | 97.5° | 0.1° |
| HA | CA | NT1 | NT2 | 81.8° | 180.0° |
| CG | CB | HB2 | HB3 | 114.2° | 116.5° |
| CB | CG | CD2 | CD1 | 131.5° | 122.1° |
| CB | CG | CD2 | HG | 114.8° | 121.1° |
| CB | CG | CD1 | HG | 113.4° | 118.9° |
| CB | CG | CD2 | HD21 | 54.7° | 56.1° |
| CB | CG | CD2 | HD22 | 180.0° | 176.1° |
| CB | CG | CD2 | HD23 | 54.7° | 64.8° |
| CB | CG | CD1 | HD11 | 54.7° | 58.5° |
| CB | CG | CD1 | HD12 | 180.0° | 61.8° |
| CB | CG | CD1 | HD13 | 54.8° | 178.0° |
| HB2 | CB | CG | CD2 | 29.0° | 180.0° |
| HB2 | CB | CG | CD1 | 99.0° | 57.9° |
| HB2 | CB | CG | HG | 148.5° | 59.6° |
| HB3 | CB | CG | CD2 | 80.5° | 66.1° |
| HB3 | CB | CG | CD1 | 151.5° | 171.8° |
| HB3 | CB | CG | HG | 39.0° | 54.4° |
| CD2 | CG | CD1 | HG | 119.3° | 117.4° |
| CG | CD2 | HD21 | HD22 | 123.9° | 121.6° |
| CG | CD2 | HD21 | HD23 | 118.0° | 122.8° |
| CG | CD2 | HD22 | HD23 | 125.2° | 121.7° |
| CD2 | CG | CD1 | HD11 | 177.9° | 177.8° |
| CD2 | CG | CD1 | HD12 | 52.7° | 61.9° |
| CD2 | CG | CD1 | HD13 | 72.6° | 58.3° |
| CD1 | CG | CD2 | HD21 | 76.7° | 66.0° |
| CD1 | CG | CD2 | HD22 | 48.5° | 54.0° |
| CD1 | CG | CD2 | HD23 | 173.8° | 173.1° |
| CG | CD1 | HD11 | HD12 | 129.8° | 122.2° |
| CG | CD1 | HD11 | HD13 | 115.1° | 121.4° |
| CG | CD1 | HD12 | HD13 | 125.3° | 121.9° |
| HG | CG | CD2 | HD21 | 169.5° | 177.2° |
| HG | CG | CD2 | HD22 | 65.2° | 62.8° |
| HG | CG | CD2 | HD23 | 60.1° | 56.3° |
| HG | CG | CD1 | HD11 | 58.6° | 60.3° |
| HG | CG | CD1 | HD12 | 66.6° | 179.4° |
| HG | CG | CD1 | HD13 | 168.1° | 59.1° |
| HD21 | CD2 | HD22 | HD23 | 109.5° | 116.3° |
| HD11 | CD1 | HD12 | HD13 | 109.5° | 116.2° |
| NT1 | CT5 | CT4 | HT5 | 180.0° | 179.9° |
| NT1 | CT5 | CT4 | NT3 | 0.5° | 0.0° |
| NT1 | CT5 | CT4 | CT6 | 176.2° | 179.9° |
| CT5 | NT1 | NT2 | NT3 | 0.3° | 0.0° |
| NT2 | NT1 | CT5 | CT4 | 0.4° | 0.0° |
| NT2 | NT1 | CT5 | HT5 | 179.5° | 179.9° |
| NT1 | NT2 | NT3 | CT4 | 0.0° | 0.0° |
| CT5 | CT4 | NT3 | CT6 | 175.8° | 179.9° |
| CT5 | CT4 | NT3 | NT2 | 0.3° | 0.0° |
| CT5 | CT4 | CT6 | N | 42.6° | 90.0° |
| CT5 | CT4 | CT6 | HT61 | 167.9° | 30.4° |
| CT5 | CT4 | CT6 | HT62 | 82.7° | 149.4° |
| HT5 | CT5 | CT4 | NT3 | 179.5° | 179.9° |
| HT5 | CT5 | CT4 | CT6 | 3.8° | 0.0° |
| NT3 | CT4 | CT6 | N | 132.5° | 90.1° |
| NT3 | CT4 | CT6 | HT61 | 7.2° | 149.5° |
| NT3 | CT4 | CT6 | HT62 | 102.2° | 30.4° |
| CT6 | CT4 | NT3 | NT2 | 176.1° | 179.9° |
| CT4 | CT6 | N | HT61 | 125.3° | 123.7° |
| CT4 | CT6 | N | HT62 | 125.3° | 124.1° |
| CT4 | CT6 | HT61 | HT62 | 120.4° | 123.1° |
| CT4 | CT6 | N | H | 54.7° | 62.0° |
| CT4 | CT6 | N | H2 | 180.0° | 104.5° |
| N | CT6 | HT61 | HT62 | 120.5° | 112.6° |
| CT6 | N | H | H2 | 119.1° | 166.1° |
| HT61 | CT6 | N | H | 180.0° | 61.7° |
| HT61 | CT6 | N | H2 | 54.7° | 131.8° |
| HT62 | CT6 | N | H | 70.6° | 173.9° |
| HT62 | CT6 | N | H2 | 54.8° | 19.6° |
