TOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CK' | OI' | sing | 1.43Å | 1.44Å | |
| OI' | CH' | sing | 1.43Å | 1.45Å | |
| CH' | CG' | sing | 1.53Å | 1.52Å | |
| CG' | OF' | sing | 1.43Å | 1.45Å | |
| CE' | OF' | sing | 1.43Å | 1.44Å | |
| CE' | CD' | sing | 1.53Å | 1.53Å | |
| CA' | O2' | sing | 1.43Å | 1.43Å | |
| CA' | CB' | sing | 1.53Å | 1.54Å | |
| OC' | CB' | sing | 1.43Å | 1.47Å | |
| OC' | CD' | sing | 1.43Å | 1.44Å | |
| O2' | H1 | sing | 0.97Å | 0.95Å | |
| CA' | H2 | sing | 1.09Å | 1.10Å | |
| CA' | H3 | sing | 1.09Å | 1.10Å | |
| CB' | H4 | sing | 1.09Å | 1.10Å | |
| CB' | H5 | sing | 1.09Å | 1.10Å | |
| CD' | H6 | sing | 1.09Å | 1.10Å | |
| CD' | H7 | sing | 1.09Å | 1.10Å | |
| CE' | H8 | sing | 1.09Å | 1.10Å | |
| CE' | H9 | sing | 1.09Å | 1.10Å | |
| CG' | H10 | sing | 1.09Å | 1.10Å | |
| CG' | H11 | sing | 1.09Å | 1.10Å | |
| CH' | H12 | sing | 1.09Å | 1.10Å | |
| CH' | H13 | sing | 1.09Å | 1.10Å | |
| CK' | H14 | sing | 1.09Å | 1.10Å | |
| CK' | H15 | sing | 1.09Å | 1.10Å | |
| CK' | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CK' | OI' | CH' | 109.4° | 114.0° |
| OI' | CK' | H14 | 109.5° | 109.5° |
| OI' | CK' | H15 | 109.5° | 109.5° |
| OI' | CK' | H16 | 109.5° | 109.5° |
| OI' | CH' | CG' | 106.5° | 109.5° |
| OI' | CH' | H12 | 110.2° | 109.5° |
| OI' | CH' | H13 | 110.2° | 109.4° |
| CH' | CG' | OF' | 108.7° | 109.5° |
| CH' | CG' | H10 | 109.7° | 109.4° |
| CH' | CG' | H11 | 109.7° | 109.5° |
| CG' | CH' | H12 | 110.2° | 109.5° |
| CG' | CH' | H13 | 110.2° | 109.4° |
| CG' | OF' | CE' | 116.8° | 114.0° |
| OF' | CG' | H10 | 109.6° | 109.5° |
| OF' | CG' | H11 | 109.6° | 109.5° |
| OF' | CE' | CD' | 104.0° | 109.5° |
| OF' | CE' | H8 | 110.8° | 109.5° |
| OF' | CE' | H9 | 110.8° | 109.4° |
| CE' | CD' | OC' | 105.9° | 109.5° |
| CE' | CD' | H6 | 110.4° | 109.5° |
| CE' | CD' | H7 | 110.4° | 109.4° |
| CD' | CE' | H8 | 110.8° | 109.5° |
| CD' | CE' | H9 | 110.8° | 109.5° |
| O2' | CA' | CB' | 114.8° | 109.4° |
| CA' | O2' | H1 | 109.5° | 114.0° |
| O2' | CA' | H2 | 108.1° | 109.5° |
| O2' | CA' | H3 | 108.1° | 109.4° |
| CA' | CB' | OC' | 112.4° | 109.5° |
| CB' | CA' | H2 | 108.1° | 109.5° |
| CB' | CA' | H3 | 108.1° | 109.5° |
| CA' | CB' | H4 | 108.7° | 109.5° |
| CA' | CB' | H5 | 108.7° | 109.5° |
| CB' | OC' | CD' | 115.2° | 114.0° |
| OC' | CB' | H4 | 108.8° | 109.5° |
| OC' | CB' | H5 | 108.8° | 109.5° |
| OC' | CD' | H6 | 110.3° | 109.5° |
| OC' | CD' | H7 | 110.3° | 109.5° |
| H2 | CA' | H3 | 109.5° | 109.5° |
| H4 | CB' | H5 | 109.5° | 109.4° |
| H6 | CD' | H7 | 109.5° | 109.5° |
| H8 | CE' | H9 | 109.5° | 109.5° |
| H10 | CG' | H11 | 109.5° | 109.5° |
| H12 | CH' | H13 | 109.5° | 109.5° |
| H14 | CK' | H15 | 109.5° | 109.4° |
| H14 | CK' | H16 | 109.5° | 109.5° |
| H15 | CK' | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CK' | OI' | CH' | CG' | 168.7° | 180.0° |
| CK' | OI' | CH' | H12 | 71.8° | 59.9° |
| CK' | OI' | CH' | H13 | 49.2° | 60.0° |
| OI' | CK' | H14 | H15 | 120.0° | 120.0° |
| OI' | CK' | H14 | H16 | 120.0° | 120.1° |
| OI' | CK' | H15 | H16 | 120.0° | 120.0° |
| OI' | CH' | CG' | H12 | 119.5° | 120.1° |
| OI' | CH' | CG' | H13 | 119.5° | 119.9° |
| OI' | CH' | CG' | OF' | 128.8° | 65.0° |
| OI' | CH' | CG' | H10 | 8.9° | 55.1° |
| OI' | CH' | CG' | H11 | 111.3° | 175.1° |
| OI' | CH' | H12 | H13 | 121.4° | 119.9° |
| CH' | OI' | CK' | H14 | 180.0° | 60.1° |
| CH' | OI' | CK' | H15 | 60.0° | 180.0° |
| CH' | OI' | CK' | H16 | 60.0° | 60.0° |
| CH' | CG' | OF' | H10 | 119.9° | 120.0° |
| CH' | CG' | OF' | H11 | 119.9° | 120.0° |
| CH' | CG' | OF' | CE' | 140.4° | 180.0° |
| CH' | CG' | H10 | H11 | 120.4° | 120.0° |
| CG' | CH' | H12 | H13 | 121.4° | 120.0° |
| CG' | OF' | CE' | CD' | 176.5° | 180.0° |
| CG' | OF' | CE' | H8 | 57.3° | 60.0° |
| CG' | OF' | CE' | H9 | 64.4° | 60.0° |
| OF' | CG' | H10 | H11 | 120.3° | 120.0° |
| OF' | CG' | CH' | H12 | 111.7° | 175.0° |
| OF' | CG' | CH' | H13 | 9.3° | 55.0° |
| OF' | CE' | CD' | H8 | 119.1° | 120.0° |
| OF' | CE' | CD' | H9 | 119.1° | 120.0° |
| OF' | CE' | CD' | OC' | 120.5° | 65.0° |
| OF' | CE' | CD' | H6 | 120.0° | 55.0° |
| OF' | CE' | CD' | H7 | 1.1° | 175.0° |
| OF' | CE' | H8 | H9 | 122.5° | 120.0° |
| CE' | OF' | CG' | H10 | 20.5° | 60.0° |
| CE' | OF' | CG' | H11 | 99.7° | 60.0° |
| CE' | CD' | OC' | CB' | 130.9° | 180.0° |
| CE' | CD' | OC' | H6 | 119.4° | 120.0° |
| CE' | CD' | OC' | H7 | 119.4° | 120.0° |
| CE' | CD' | H6 | H7 | 121.7° | 120.0° |
| CD' | CE' | H8 | H9 | 122.5° | 120.0° |
| O2' | CA' | CB' | H2 | 120.8° | 120.0° |
| O2' | CA' | CB' | H3 | 120.8° | 119.9° |
| O2' | CA' | CB' | OC' | 154.7° | 65.1° |
| O2' | CA' | H2 | H3 | 117.6° | 119.9° |
| O2' | CA' | CB' | H4 | 84.9° | 174.9° |
| O2' | CA' | CB' | H5 | 34.2° | 55.0° |
| CA' | CB' | OC' | H4 | 120.4° | 120.0° |
| CA' | CB' | OC' | H5 | 120.4° | 120.0° |
| CA' | CB' | OC' | CD' | 95.8° | 180.0° |
| CB' | CA' | O2' | H1 | 180.0° | 180.0° |
| CB' | CA' | H2 | H3 | 117.6° | 120.1° |
| CA' | CB' | H4 | H5 | 118.6° | 120.0° |
| OC' | CB' | CA' | H2 | 33.9° | 55.0° |
| OC' | CB' | CA' | H3 | 84.5° | 175.0° |
| OC' | CB' | H4 | H5 | 118.7° | 120.0° |
| CB' | OC' | CD' | H6 | 109.6° | 60.0° |
| CB' | OC' | CD' | H7 | 11.5° | 60.0° |
| CD' | OC' | CB' | H4 | 24.6° | 60.0° |
| CD' | OC' | CB' | H5 | 143.8° | 60.0° |
| OC' | CD' | H6 | H7 | 121.6° | 120.0° |
| OC' | CD' | CE' | H8 | 1.4° | 175.0° |
| OC' | CD' | CE' | H9 | 120.3° | 55.0° |
| H1 | O2' | CA' | H2 | 59.2° | 60.0° |
| H1 | O2' | CA' | H3 | 59.2° | 60.0° |
| H2 | CA' | CB' | H4 | 154.4° | 65.0° |
| H2 | CA' | CB' | H5 | 86.5° | 175.0° |
| H3 | CA' | CB' | H4 | 35.9° | 55.0° |
| H3 | CA' | CB' | H5 | 155.0° | 64.9° |
| H6 | CD' | CE' | H8 | 120.8° | 65.0° |
| H6 | CD' | CE' | H9 | 0.9° | 175.0° |
| H7 | CD' | CE' | H8 | 118.0° | 55.0° |
| H7 | CD' | CE' | H9 | 120.2° | 65.0° |
| H10 | CG' | CH' | H12 | 128.4° | 65.0° |
| H10 | CG' | CH' | H13 | 110.6° | 175.0° |
| H11 | CG' | CH' | H12 | 8.2° | 55.0° |
| H11 | CG' | CH' | H13 | 129.1° | 65.0° |
| H14 | CK' | H15 | H16 | 120.0° | 119.9° |
