T66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8' | C7' | sing | 1.52Å | 1.51Å | |
| C8' | N1 | sing | 1.43Å | 1.49Å | |
| C8' | H8'1 | sing | 1.09Å | 1.10Å | |
| C8' | H8'2 | sing | 1.09Å | 1.10Å | |
| C7' | O7' | doub | 1.23Å | 1.24Å | |
| C7' | N4' | sing | 1.41Å | 1.36Å | |
| C5' | C' | sing | 1.52Å | 1.50Å | |
| C5' | N4' | sing | 1.44Å | 1.50Å | |
| C5' | CB | sing | 1.53Å | 1.54Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C' | O1' | doub | 1.22Å | 1.21Å | |
| C' | OXT | sing | 1.36Å | 30.55Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| N4' | C3' | sing | 1.47Å | 1.49Å | |
| C3' | C2' | sing | 1.52Å | 1.54Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C2' | N1' | sing | 1.44Å | 1.48Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.10Å | 1.10Å | |
| N1' | H1'1 | sing | 1.01Å | 1.00Å | |
| N1' | H1'2 | sing | 1.01Å | 1.00Å | |
| N1 | C6 | sing | 1.39Å | 1.42Å | |
| N1 | C2 | sing | 1.41Å | 1.39Å | |
| C6 | C5 | doub | 1.34Å | 1.38Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C2 | O2 | doub | 1.23Å | 1.23Å | |
| C2 | N3 | sing | 1.40Å | 1.37Å | |
| N3 | C4 | sing | 1.39Å | 1.38Å | |
| N3 | HN3 | sing | 1.02Å | 1.00Å | |
| C4 | O4 | doub | 1.23Å | 1.21Å | |
| C4 | C5 | sing | 1.49Å | 1.46Å | |
| C5 | C5M | sing | 1.50Å | 1.52Å | |
| C5M | HM51 | sing | 1.09Å | 1.10Å | |
| C5M | HM52 | sing | 1.09Å | 1.10Å | |
| C5M | HM53 | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CB | HB1 | sing | 1.10Å | 1.10Å | |
| CB | HB2 | sing | 1.10Å | 1.10Å | |
| CG | CD | sing | 1.53Å | 1.51Å | |
| CG | HG1 | sing | 1.10Å | 1.10Å | |
| CG | HG2 | sing | 1.10Å | 1.10Å | |
| CD | CE | sing | 1.53Å | 1.53Å | |
| CD | HD1 | sing | 1.10Å | 1.10Å | |
| CD | HD2 | sing | 1.10Å | 1.10Å | |
| CE | NZ | sing | 1.46Å | 1.49Å | |
| CE | HE1 | sing | 1.10Å | 1.10Å | |
| CE | HE2 | sing | 1.10Å | 1.10Å | |
| NZ | HZ1 | sing | 1.00Å | 1.00Å | |
| NZ | HZ2 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7' | C8' | N1 | 111.0° | 110.0° |
| C7' | C8' | H8'1 | 108.6° | 110.4° |
| C7' | C8' | H8'2 | 108.9° | 110.4° |
| C8' | C7' | O7' | 118.8° | 120.8° |
| C8' | C7' | N4' | 119.4° | 116.4° |
| N1 | C8' | H8'1 | 108.6° | 107.6° |
| N1 | C8' | H8'2 | 109.0° | 107.6° |
| C8' | N1 | C6 | 119.3° | 118.6° |
| C8' | N1 | C2 | 118.3° | 121.3° |
| H8'1 | C8' | H8'2 | 110.7° | 110.9° |
| O7' | C7' | N4' | 121.8° | 122.8° |
| C7' | N4' | C5' | 118.8° | 122.1° |
| C7' | N4' | C3' | 123.3° | 122.1° |
| C' | C5' | N4' | 120.4° | 106.4° |
| C' | C5' | CB | 112.3° | 110.2° |
| C' | C5' | H5'1 | 101.3° | 109.0° |
| C5' | C' | O1' | 116.3° | 125.2° |
| C5' | C' | OXT | 71.6° | 111.9° |
| N4' | C5' | CB | 116.4° | 112.4° |
| N4' | C5' | H5'1 | 95.0° | 106.2° |
| C5' | N4' | C3' | 117.8° | 115.8° |
| CB | C5' | H5'1 | 107.6° | 112.3° |
| C5' | CB | CG | 114.2° | 114.6° |
| C5' | CB | HB1 | 106.8° | 109.3° |
| C5' | CB | HB2 | 107.9° | 109.6° |
| O1' | C' | OXT | 169.4° | 122.8° |
| C' | OXT | HXT | 71.6° | 115.3° |
| N4' | C3' | C2' | 117.3° | 112.0° |
| N4' | C3' | H3'1 | 105.1° | 107.1° |
| N4' | C3' | H3'2 | 106.9° | 107.5° |
| C2' | C3' | H3'1 | 105.2° | 110.3° |
| C2' | C3' | H3'2 | 107.0° | 111.3° |
| C3' | C2' | N1' | 115.1° | 112.1° |
| C3' | C2' | H2'1 | 106.3° | 111.4° |
| C3' | C2' | H2'2 | 107.6° | 110.1° |
| H3'1 | C3' | H3'2 | 115.8° | 108.5° |
| N1' | C2' | H2'1 | 106.3° | 107.4° |
| N1' | C2' | H2'2 | 107.6° | 107.0° |
| C2' | N1' | H1'1 | 109.5° | 119.2° |
| C2' | N1' | H1'2 | 109.5° | 119.1° |
| H2'1 | C2' | H2'2 | 114.0° | 108.6° |
| H1'1 | N1' | H1'2 | 109.5° | 120.3° |
| C6 | N1 | C2 | 122.4° | 120.1° |
| N1 | C6 | C5 | 119.6° | 124.6° |
| N1 | C6 | H6 | 120.2° | 114.7° |
| N1 | C2 | O2 | 123.1° | 123.7° |
| N1 | C2 | N3 | 116.9° | 115.1° |
| C5 | C6 | H6 | 120.2° | 120.7° |
| C6 | C5 | C4 | 118.8° | 118.4° |
| C6 | C5 | C5M | 119.0° | 123.6° |
| O2 | C2 | N3 | 120.1° | 121.1° |
| C2 | N3 | C4 | 124.5° | 127.0° |
| C2 | N3 | HN3 | 117.7° | 116.4° |
| C4 | N3 | HN3 | 117.8° | 116.6° |
| N3 | C4 | O4 | 118.5° | 123.6° |
| N3 | C4 | C5 | 117.8° | 114.8° |
| O4 | C4 | C5 | 123.7° | 121.6° |
| C4 | C5 | C5M | 122.2° | 118.0° |
| C5 | C5M | HM51 | 109.5° | 109.7° |
| C5 | C5M | HM52 | 109.5° | 109.8° |
| C5 | C5M | HM53 | 109.5° | 109.7° |
| HM51 | C5M | HM52 | 109.5° | 109.4° |
| HM51 | C5M | HM53 | 109.4° | 109.4° |
| HM52 | C5M | HM53 | 109.5° | 108.9° |
| CG | CB | HB1 | 106.8° | 108.1° |
| CG | CB | HB2 | 107.9° | 108.9° |
| CB | CG | CD | 110.3° | 113.3° |
| CB | CG | HG1 | 109.0° | 107.9° |
| CB | CG | HG2 | 109.2° | 109.7° |
| HB1 | CB | HB2 | 113.3° | 105.9° |
| CD | CG | HG1 | 109.0° | 108.9° |
| CD | CG | HG2 | 109.2° | 110.2° |
| CG | CD | CE | 110.7° | 113.0° |
| CG | CD | HD1 | 108.8° | 110.1° |
| CG | CD | HD2 | 109.1° | 109.1° |
| HG1 | CG | HG2 | 110.1° | 106.6° |
| CE | CD | HD1 | 108.8° | 109.2° |
| CE | CD | HD2 | 109.0° | 108.3° |
| CD | CE | NZ | 110.2° | 111.9° |
| CD | CE | HE1 | 109.0° | 110.0° |
| CD | CE | HE2 | 109.2° | 109.2° |
| HD1 | CD | HD2 | 110.4° | 106.8° |
| NZ | CE | HE1 | 109.1° | 109.2° |
| NZ | CE | HE2 | 109.2° | 109.0° |
| CE | NZ | HZ1 | 109.5° | 118.3° |
| CE | NZ | HZ2 | 109.5° | 118.2° |
| HE1 | CE | HE2 | 110.0° | 107.3° |
| HZ1 | NZ | HZ2 | 109.5° | 122.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7' | C8' | N1 | H8'1 | 119.3° | 120.2° |
| C7' | C8' | N1 | H8'2 | 120.0° | 120.2° |
| C7' | C8' | H8'1 | H8'2 | 119.5° | 122.6° |
| C8' | C7' | O7' | N4' | 179.5° | 179.8° |
| C8' | C7' | N4' | C5' | 178.7° | 179.9° |
| C8' | C7' | N4' | C3' | 1.4° | 0.2° |
| C7' | C8' | N1 | C6 | 95.0° | 90.0° |
| C7' | C8' | N1 | C2 | 84.6° | 90.0° |
| N1 | C8' | H8'1 | H8'2 | 119.6° | 117.4° |
| N1 | C8' | C7' | O7' | 0.9° | 1.3° |
| N1 | C8' | C7' | N4' | 178.6° | 178.5° |
| C8' | N1 | C6 | C2 | 179.6° | 179.9° |
| C8' | N1 | C6 | C5 | 179.9° | 179.9° |
| C8' | N1 | C6 | H6 | 0.1° | 0.0° |
| C8' | N1 | C2 | O2 | 0.4° | 0.1° |
| C8' | N1 | C2 | N3 | 179.7° | 180.0° |
| H8'1 | C8' | C7' | O7' | 120.2° | 119.8° |
| H8'1 | C8' | C7' | N4' | 59.3° | 60.0° |
| H8'1 | C8' | N1 | C6 | 24.4° | 30.2° |
| H8'1 | C8' | N1 | C2 | 156.0° | 149.7° |
| H8'2 | C8' | C7' | O7' | 119.1° | 117.2° |
| H8'2 | C8' | C7' | N4' | 61.3° | 62.9° |
| H8'2 | C8' | N1 | C6 | 145.0° | 149.7° |
| H8'2 | C8' | N1 | C2 | 35.4° | 30.2° |
| O7' | C7' | N4' | C5' | 0.8° | 0.1° |
| O7' | C7' | N4' | C3' | 179.1° | 180.0° |
| C7' | N4' | C5' | C' | 89.5° | 64.0° |
| C7' | N4' | C5' | C3' | 179.9° | 180.0° |
| C7' | N4' | C5' | CB | 51.8° | 56.7° |
| C7' | N4' | C5' | H5'1 | 164.3° | 180.0° |
| C7' | N4' | C3' | C2' | 112.0° | 90.0° |
| C7' | N4' | C3' | H3'1 | 131.6° | 30.9° |
| C7' | N4' | C3' | H3'2 | 8.0° | 147.3° |
| C' | C5' | N4' | CB | 141.4° | 120.7° |
| C' | C5' | N4' | H5'1 | 106.2° | 116.0° |
| C' | C5' | CB | H5'1 | 110.6° | 121.7° |
| C5' | C' | O1' | OXT | 137.2° | 177.4° |
| C5' | C' | OXT | HXT | 180.0° | 177.7° |
| C' | C5' | N4' | C3' | 90.3° | 116.1° |
| C' | C5' | CB | CG | 158.9° | 178.4° |
| C' | C5' | CB | HB1 | 83.2° | 60.1° |
| C' | C5' | CB | HB2 | 39.0° | 55.7° |
| N4' | C5' | CB | H5'1 | 105.0° | 119.7° |
| N4' | C5' | C' | O1' | 179.9° | 24.2° |
| N4' | C5' | C' | OXT | 7.7° | 158.2° |
| C5' | N4' | C3' | C2' | 68.1° | 90.0° |
| C5' | N4' | C3' | H3'1 | 48.2° | 149.0° |
| C5' | N4' | C3' | H3'2 | 171.9° | 32.6° |
| N4' | C5' | CB | CG | 56.7° | 59.9° |
| N4' | C5' | CB | HB1 | 61.2° | 178.6° |
| N4' | C5' | CB | HB2 | 176.7° | 62.9° |
| CB | C5' | C' | O1' | 37.3° | 146.3° |
| CB | C5' | C' | OXT | 135.1° | 36.0° |
| CB | C5' | N4' | C3' | 128.3° | 123.2° |
| C5' | CB | CG | HB1 | 117.9° | 122.2° |
| C5' | CB | CG | HB2 | 120.0° | 123.2° |
| C5' | CB | HB1 | HB2 | 118.7° | 118.0° |
| C5' | CB | CG | CD | 179.0° | 177.8° |
| C5' | CB | CG | HG1 | 59.3° | 61.5° |
| C5' | CB | CG | HG2 | 61.0° | 54.2° |
| H5'1 | C5' | C' | O1' | 77.2° | 90.0° |
| H5'1 | C5' | C' | OXT | 110.4° | 87.7° |
| H5'1 | C5' | N4' | C3' | 15.8° | 0.0° |
| H5'1 | C5' | CB | CG | 48.3° | 59.8° |
| H5'1 | C5' | CB | HB1 | 166.2° | 61.7° |
| H5'1 | C5' | CB | HB2 | 71.7° | 177.4° |
| O1' | C' | OXT | HXT | 40.0° | 0.0° |
| N4' | C3' | C2' | H3'1 | 116.4° | 119.1° |
| N4' | C3' | C2' | H3'2 | 120.0° | 120.4° |
| N4' | C3' | H3'1 | H3'2 | 117.8° | 115.8° |
| N4' | C3' | C2' | N1' | 79.6° | 179.1° |
| N4' | C3' | C2' | H2'1 | 37.8° | 60.5° |
| N4' | C3' | C2' | H2'2 | 160.4° | 60.0° |
| C2' | C3' | H3'1 | H3'2 | 117.8° | 122.2° |
| C3' | C2' | N1' | H2'1 | 117.5° | 122.7° |
| C3' | C2' | N1' | H2'2 | 120.0° | 120.8° |
| C3' | C2' | H2'1 | H2'2 | 118.4° | 121.4° |
| C3' | C2' | N1' | H1'1 | 75.2° | 124.1° |
| C3' | C2' | N1' | H1'2 | 164.9° | 42.6° |
| H3'1 | C3' | C2' | N1' | 164.0° | 60.0° |
| H3'1 | C3' | C2' | H2'1 | 78.5° | 179.6° |
| H3'1 | C3' | C2' | H2'2 | 44.0° | 59.1° |
| H3'2 | C3' | C2' | N1' | 40.4° | 60.5° |
| H3'2 | C3' | C2' | H2'1 | 157.8° | 59.9° |
| H3'2 | C3' | C2' | H2'2 | 79.6° | 179.6° |
| N1' | C2' | H2'1 | H2'2 | 118.4° | 115.4° |
| C2' | N1' | H1'1 | H1'2 | 120.0° | 166.5° |
| H2'1 | C2' | N1' | H1'1 | 42.3° | 113.2° |
| H2'1 | C2' | N1' | H1'2 | 77.7° | 80.2° |
| H2'2 | C2' | N1' | H1'1 | 164.8° | 3.3° |
| H2'2 | C2' | N1' | H1'2 | 44.9° | 163.4° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | O2 | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | C5M | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | H6 | 179.5° | 179.9° |
| N1 | C2 | O2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.5° | 0.0° |
| C6 | C5 | C4 | O4 | 179.4° | 179.9° |
| C6 | C5 | C4 | C5M | 179.8° | 180.0° |
| C6 | C5 | C5M | HM51 | 126.6° | 142.3° |
| C6 | C5 | C5M | HM52 | 113.5° | 22.1° |
| C6 | C5 | C5M | HM53 | 6.6° | 97.5° |
| H6 | C6 | C5 | C4 | 179.8° | 179.9° |
| H6 | C6 | C5 | C5M | 0.1° | 0.0° |
| O2 | C2 | N3 | C4 | 179.6° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.4° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.7° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.1° |
| N3 | C4 | O4 | C5 | 180.0° | 179.9° |
| N3 | C4 | C5 | C5M | 179.7° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.3° | 0.1° |
| HN3 | N3 | C4 | C5 | 179.7° | 180.0° |
| O4 | C4 | C5 | C5M | 0.3° | 0.1° |
| C4 | C5 | C5M | HM51 | 53.2° | 37.7° |
| C4 | C5 | C5M | HM52 | 66.8° | 157.8° |
| C4 | C5 | C5M | HM53 | 173.2° | 82.5° |
| C5 | C5M | HM51 | HM52 | 120.0° | 120.4° |
| C5 | C5M | HM51 | HM53 | 120.0° | 120.4° |
| C5 | C5M | HM52 | HM53 | 120.1° | 120.1° |
| HM51 | C5M | HM52 | HM53 | 120.0° | 119.5° |
| CG | CB | HB1 | HB2 | 118.7° | 116.6° |
| CB | CG | CD | HG1 | 119.7° | 120.1° |
| CB | CG | CD | HG2 | 120.0° | 123.3° |
| CB | CG | HG1 | HG2 | 119.8° | 117.8° |
| CB | CG | CD | CE | 153.4° | 177.6° |
| CB | CG | CD | HD1 | 87.1° | 60.0° |
| CB | CG | CD | HD2 | 33.4° | 57.0° |
| HB1 | CB | CG | CD | 63.1° | 60.0° |
| HB1 | CB | CG | HG1 | 177.2° | 60.7° |
| HB1 | CB | CG | HG2 | 56.9° | 176.4° |
| HB2 | CB | CG | CD | 59.0° | 54.6° |
| HB2 | CB | CG | HG1 | 60.7° | 175.3° |
| HB2 | CB | CG | HG2 | 179.0° | 69.0° |
| CD | CG | HG1 | HG2 | 119.8° | 118.9° |
| CG | CD | CE | HD1 | 119.5° | 122.9° |
| CG | CD | CE | HD2 | 120.0° | 121.1° |
| CG | CD | HD1 | HD2 | 119.7° | 118.4° |
| CG | CD | CE | NZ | 159.8° | 178.3° |
| CG | CD | CE | HE1 | 40.1° | 60.0° |
| CG | CD | CE | HE2 | 80.2° | 57.6° |
| HG1 | CG | CD | CE | 33.8° | 57.5° |
| HG1 | CG | CD | HD1 | 153.3° | 179.9° |
| HG1 | CG | CD | HD2 | 86.2° | 63.2° |
| HG2 | CG | CD | CE | 86.6° | 59.1° |
| HG2 | CG | CD | HD1 | 32.9° | 63.3° |
| HG2 | CG | CD | HD2 | 153.4° | 179.7° |
| CE | CD | HD1 | HD2 | 119.6° | 117.0° |
| CD | CE | NZ | HE1 | 119.7° | 122.1° |
| CD | CE | NZ | HE2 | 120.0° | 120.9° |
| CD | CE | HE1 | HE2 | 119.8° | 118.7° |
| CD | CE | NZ | HZ1 | 14.9° | 60.1° |
| CD | CE | NZ | HZ2 | 105.1° | 133.2° |
| HD1 | CD | CE | NZ | 80.7° | 58.7° |
| HD1 | CD | CE | HE1 | 159.6° | 62.9° |
| HD1 | CD | CE | HE2 | 39.3° | 179.5° |
| HD2 | CD | CE | NZ | 39.8° | 57.3° |
| HD2 | CD | CE | HE1 | 79.9° | 178.9° |
| HD2 | CD | CE | HE2 | 159.8° | 63.5° |
| NZ | CE | HE1 | HE2 | 119.8° | 118.0° |
| CE | NZ | HZ1 | HZ2 | 120.1° | 166.1° |
| HE1 | CE | NZ | HZ1 | 134.6° | 177.7° |
| HE1 | CE | NZ | HZ2 | 14.6° | 11.1° |
| HE2 | CE | NZ | HZ1 | 105.1° | 60.7° |
| HE2 | CE | NZ | HZ2 | 134.9° | 105.9° |
