CSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NE | CD2 | sing | 1.39Å | 1.40Å | |
| NE | CD1 | sing | 1.47Å | 1.50Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| CD2 | NH | doub | 1.30Å | 1.36Å | |
| CD2 | NG2 | sing | 1.39Å | 1.36Å | |
| CD1 | CG1 | sing | 1.53Å | 1.52Å | |
| CD1 | HD13 | sing | 1.09Å | 1.10Å | |
| CD1 | HD12 | sing | 1.09Å | 1.10Å | |
| NH | HH | sing | 0.97Å | 1.00Å | |
| CB | CG1 | sing | 1.53Å | 1.55Å | |
| CB | NG2 | sing | 1.47Å | 1.37Å | |
| CB | CA | sing | 1.53Å | 1.56Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| NG2 | HG2 | sing | 0.97Å | 1.00Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HCA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C7 | O3 | doub | 1.22Å | 1.22Å | |
| C7 | O4 | sing | 1.35Å | 1.43Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| N | C7 | sing | 1.35Å | 1.47Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD2 | NE | CD1 | 119.5° | 117.4° |
| CD2 | NE | HE | 120.2° | 121.3° |
| NE | CD2 | NH | 112.5° | 121.8° |
| NE | CD2 | NG2 | 124.8° | 116.5° |
| CD1 | NE | HE | 120.3° | 121.3° |
| NE | CD1 | CG1 | 110.7° | 108.6° |
| NE | CD1 | HD13 | 109.1° | 109.7° |
| NE | CD1 | HD12 | 109.2° | 109.6° |
| NH | CD2 | NG2 | 115.0° | 121.8° |
| CD2 | NH | HH | 112.0° | 120.0° |
| CD2 | NG2 | CB | 111.4° | 117.4° |
| CD2 | NG2 | HG2 | 124.3° | 121.3° |
| CG1 | CD1 | HD13 | 109.2° | 109.6° |
| CG1 | CD1 | HD12 | 109.2° | 109.6° |
| CD1 | CG1 | CB | 104.6° | 109.2° |
| CD1 | CG1 | HG13 | 110.7° | 109.5° |
| CD1 | CG1 | HG12 | 110.7° | 109.5° |
| HD13 | CD1 | HD12 | 109.5° | 109.8° |
| CG1 | CB | NG2 | 121.3° | 108.6° |
| CG1 | CB | CA | 107.5° | 109.6° |
| CG1 | CB | HB | 108.4° | 109.6° |
| CB | CG1 | HG13 | 110.7° | 109.5° |
| CB | CG1 | HG12 | 110.7° | 109.5° |
| NG2 | CB | CA | 99.6° | 109.6° |
| NG2 | CB | HB | 110.9° | 109.6° |
| CB | NG2 | HG2 | 124.3° | 121.3° |
| CA | CB | HB | 108.3° | 109.8° |
| CB | CA | N | 109.5° | 109.5° |
| CB | CA | C | 112.8° | 109.5° |
| CB | CA | HCA | 107.4° | 109.5° |
| HG13 | CG1 | HG12 | 109.5° | 109.6° |
| CA | N | H | 125.2° | 120.0° |
| N | CA | C | 110.5° | 109.4° |
| N | CA | HCA | 108.6° | 109.5° |
| CA | N | C7 | 109.6° | 120.0° |
| H | N | C7 | 125.2° | 120.0° |
| C | CA | HCA | 107.8° | 109.4° |
| CA | C | O | 122.0° | 120.0° |
| CA | C | OXT | 115.4° | 120.0° |
| O | C | OXT | 122.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| O3 | C7 | O4 | 109.5° | 120.0° |
| O3 | C7 | N | 109.5° | 120.0° |
| C7 | O4 | H12 | 109.5° | 117.0° |
| O4 | C7 | N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD2 | NE | CD1 | HE | 180.0° | 179.7° |
| NE | CD2 | NH | NG2 | 151.1° | 180.0° |
| CD2 | NE | CD1 | CG1 | 12.1° | 49.6° |
| CD2 | NE | CD1 | HD13 | 132.2° | 169.4° |
| CD2 | NE | CD1 | HD12 | 108.2° | 70.1° |
| NE | CD2 | NH | HH | 151.1° | 180.0° |
| NE | CD2 | NG2 | CB | 14.2° | 42.7° |
| NE | CD2 | NG2 | HG2 | 165.8° | 137.4° |
| CD1 | NE | CD2 | NH | 170.6° | 137.3° |
| CD1 | NE | CD2 | NG2 | 22.9° | 42.7° |
| NE | CD1 | CG1 | HD13 | 120.2° | 119.8° |
| NE | CD1 | CG1 | HD12 | 120.2° | 119.7° |
| NE | CD1 | HD13 | HD12 | 119.4° | 120.4° |
| NE | CD1 | CG1 | CB | 44.8° | 55.8° |
| NE | CD1 | CG1 | HG13 | 74.4° | 64.1° |
| NE | CD1 | CG1 | HG12 | 164.0° | 175.7° |
| HE | NE | CD2 | NH | 9.4° | 43.0° |
| HE | NE | CD2 | NG2 | 157.1° | 137.0° |
| HE | NE | CD1 | CG1 | 167.9° | 130.1° |
| HE | NE | CD1 | HD13 | 47.8° | 10.3° |
| HE | NE | CD1 | HD12 | 71.8° | 110.2° |
| NH | CD2 | NG2 | CB | 161.2° | 137.3° |
| NH | CD2 | NG2 | HG2 | 18.8° | 42.6° |
| NG2 | CD2 | NH | HH | 0.0° | 0.0° |
| CD2 | NG2 | CB | CG1 | 29.5° | 49.6° |
| CD2 | NG2 | CB | HG2 | 180.0° | 180.0° |
| CD2 | NG2 | CB | CA | 146.8° | 169.3° |
| CD2 | NG2 | CB | HB | 99.3° | 70.2° |
| CG1 | CD1 | HD13 | HD12 | 119.4° | 120.4° |
| CD1 | CG1 | CB | HG13 | 119.2° | 119.9° |
| CD1 | CG1 | CB | HG12 | 119.2° | 119.9° |
| CD1 | CG1 | CB | NG2 | 59.8° | 55.8° |
| CD1 | CG1 | CB | CA | 173.1° | 175.5° |
| CD1 | CG1 | CB | HB | 70.1° | 63.9° |
| CD1 | CG1 | HG13 | HG12 | 122.3° | 120.2° |
| HD13 | CD1 | CG1 | CB | 165.0° | 175.6° |
| HD13 | CD1 | CG1 | HG13 | 45.8° | 55.7° |
| HD13 | CD1 | CG1 | HG12 | 75.8° | 64.5° |
| HD12 | CD1 | CG1 | CB | 75.4° | 63.9° |
| HD12 | CD1 | CG1 | HG13 | 165.4° | 176.2° |
| HD12 | CD1 | CG1 | HG12 | 43.8° | 56.0° |
| CG1 | CB | NG2 | CA | 117.4° | 119.8° |
| CG1 | CB | NG2 | HB | 128.7° | 119.7° |
| CG1 | CB | CA | HB | 116.9° | 120.4° |
| CB | CG1 | HG13 | HG12 | 122.3° | 120.1° |
| CG1 | CB | NG2 | HG2 | 150.5° | 130.5° |
| CG1 | CB | CA | N | 161.3° | 175.0° |
| CG1 | CB | CA | C | 37.8° | 65.0° |
| CG1 | CB | CA | HCA | 80.9° | 55.0° |
| NG2 | CB | CA | HB | 115.8° | 120.4° |
| NG2 | CB | CG1 | HG13 | 59.4° | 64.1° |
| NG2 | CB | CG1 | HG12 | 179.0° | 175.7° |
| NG2 | CB | CA | N | 71.4° | 55.9° |
| NG2 | CB | CA | C | 165.1° | 175.8° |
| NG2 | CB | CA | HCA | 46.4° | 64.2° |
| CA | CB | CG1 | HG13 | 53.9° | 55.6° |
| CA | CB | CG1 | HG12 | 67.6° | 64.5° |
| CA | CB | NG2 | HG2 | 33.1° | 10.7° |
| CB | CA | N | C | 124.9° | 120.0° |
| CB | CA | N | HCA | 117.0° | 120.1° |
| CB | CA | N | H | 0.0° | 25.0° |
| CB | CA | C | HCA | 118.5° | 120.0° |
| CB | CA | C | O | 76.0° | 120.0° |
| CB | CA | C | OXT | 105.1° | 60.0° |
| CB | CA | N | C7 | 179.9° | 155.0° |
| HB | CB | CG1 | HG13 | 170.7° | 176.1° |
| HB | CB | CG1 | HG12 | 49.2° | 56.0° |
| HB | CB | NG2 | HG2 | 80.7° | 109.8° |
| HB | CB | CA | N | 44.5° | 64.5° |
| HB | CB | CA | C | 79.1° | 55.4° |
| HB | CB | CA | HCA | 162.2° | 175.4° |
| CA | N | H | C7 | 180.0° | 180.0° |
| N | CA | C | HCA | 118.5° | 120.0° |
| N | CA | C | O | 161.0° | 0.0° |
| N | CA | C | OXT | 17.8° | 180.0° |
| CA | N | C7 | O3 | 108.0° | 0.0° |
| CA | N | C7 | O4 | 132.1° | 180.0° |
| H | N | CA | C | 124.8° | 95.0° |
| H | N | CA | HCA | 117.1° | 145.0° |
| H | N | C7 | O3 | 72.0° | 180.0° |
| H | N | C7 | O4 | 48.0° | 0.0° |
| CA | C | O | OXT | 178.7° | 180.0° |
| CA | C | OXT | HXT | 178.8° | 180.0° |
| C | CA | N | C7 | 55.2° | 85.0° |
| HCA | CA | C | O | 42.4° | 120.0° |
| HCA | CA | C | OXT | 136.4° | 60.0° |
| HCA | CA | N | C7 | 62.9° | 34.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O3 | C7 | O4 | N | 120.0° | 180.0° |
| O3 | C7 | O4 | H12 | 0.0° | 0.0° |
| H12 | O4 | C7 | N | 120.0° | 180.0° |
