MDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | CA1 | sing | 1.47Å | 1.45Å | |
| CA1 | C1 | sing | 1.51Å | 1.50Å | |
| CA1 | CB | sing | 1.53Å | 1.52Å | |
| C1 | N2 | doub | 1.30Å | 1.31Å | |
| C1 | N3 | sing | 1.37Å | 1.31Å | |
| N2 | CA2 | sing | 1.37Å | 1.35Å | |
| CA2 | C2 | sing | 1.48Å | 1.46Å | |
| CA2 | CB2 | doub | 1.35Å | 1.36Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| N3 | CA3 | sing | 1.47Å | 1.44Å | |
| CA3 | C3 | sing | 1.51Å | 1.57Å | |
| C3 | O3 | doub | 1.21Å | 1.25Å | |
| C3 | OXT | sing | 1.34Å | 1.30Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB2 | HB21 | sing | 1.08Å | 1.08Å | |
| CB2 | HB22 | sing | 1.08Å | 1.08Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | CA1 | C1 | 116.2° | 109.4° |
| N1 | CA1 | CB | 114.8° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 110.9° |
| N1 | CA1 | HA1 | 102.2° | 109.5° |
| C1 | CA1 | CB | 114.8° | 109.5° |
| CA1 | C1 | N2 | 123.2° | 124.3° |
| CA1 | C1 | N3 | 122.7° | 124.2° |
| C1 | CA1 | HA1 | 102.1° | 109.5° |
| CB | CA1 | HA1 | 104.0° | 109.5° |
| CA1 | CB | HB1 | 109.5° | 109.4° |
| CA1 | CB | HB2 | 109.5° | 109.5° |
| CA1 | CB | HB3 | 109.5° | 109.5° |
| N2 | C1 | N3 | 114.2° | 111.5° |
| C1 | N2 | CA2 | 105.5° | 109.3° |
| C1 | N3 | C2 | 108.0° | 108.5° |
| C1 | N3 | CA3 | 130.9° | 125.7° |
| N2 | CA2 | C2 | 106.6° | 105.5° |
| N2 | CA2 | CB2 | 123.6° | 127.2° |
| C2 | CA2 | CB2 | 129.8° | 127.3° |
| CA2 | C2 | O2 | 125.5° | 127.4° |
| CA2 | C2 | N3 | 105.7° | 105.1° |
| CA2 | CB2 | HB21 | 120.0° | 120.0° |
| CA2 | CB2 | HB22 | 120.0° | 120.0° |
| O2 | C2 | N3 | 128.8° | 127.5° |
| C2 | N3 | CA3 | 120.8° | 125.8° |
| N3 | CA3 | C3 | 112.6° | 109.5° |
| N3 | CA3 | HA31 | 108.4° | 109.5° |
| N3 | CA3 | HA32 | 108.5° | 109.5° |
| CA3 | C3 | O3 | 116.6° | 120.0° |
| CA3 | C3 | OXT | 122.1° | 120.0° |
| C3 | CA3 | HA31 | 108.4° | 109.4° |
| C3 | CA3 | HA32 | 108.4° | 109.5° |
| O3 | C3 | OXT | 119.8° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H | N1 | H2 | 109.4° | 111.1° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| HB1 | CB | HB3 | 109.5° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| HB21 | CB2 | HB22 | 120.0° | 120.0° |
| HA31 | CA3 | HA32 | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | CA1 | C1 | CB | 137.9° | 120.0° |
| N1 | CA1 | C1 | HA1 | 110.2° | 120.0° |
| N1 | CA1 | CB | HA1 | 110.8° | 120.0° |
| N1 | CA1 | C1 | N2 | 136.6° | 35.0° |
| N1 | CA1 | C1 | N3 | 45.1° | 144.8° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| N1 | CA1 | CB | HB1 | 180.0° | 60.0° |
| N1 | CA1 | CB | HB2 | 60.0° | 60.0° |
| N1 | CA1 | CB | HB3 | 60.0° | 180.0° |
| C1 | CA1 | CB | HA1 | 110.7° | 120.0° |
| CA1 | C1 | N2 | N3 | 178.5° | 179.8° |
| CA1 | C1 | N2 | CA2 | 179.5° | 180.0° |
| CA1 | C1 | N3 | C2 | 178.9° | 179.8° |
| CA1 | C1 | N3 | CA3 | 5.8° | 0.1° |
| C1 | CA1 | N1 | H | 180.0° | 180.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 56.1° |
| C1 | CA1 | CB | HB1 | 41.5° | 180.0° |
| C1 | CA1 | CB | HB2 | 161.5° | 60.0° |
| C1 | CA1 | CB | HB3 | 78.5° | 60.1° |
| CB | CA1 | C1 | N2 | 1.3° | 85.0° |
| CB | CA1 | C1 | N3 | 177.0° | 95.3° |
| CB | CA1 | N1 | H | 42.1° | 60.0° |
| CB | CA1 | N1 | H2 | 162.1° | 176.0° |
| CA1 | CB | HB1 | HB2 | 120.0° | 120.0° |
| CA1 | CB | HB1 | HB3 | 120.0° | 120.0° |
| CA1 | CB | HB2 | HB3 | 120.0° | 120.0° |
| C1 | N2 | CA2 | C2 | 0.6° | 0.0° |
| C1 | N2 | CA2 | CB2 | 178.5° | 180.0° |
| N2 | C1 | N3 | C2 | 2.6° | 0.4° |
| N2 | C1 | N3 | CA3 | 175.7° | 179.7° |
| N2 | C1 | CA1 | HA1 | 113.2° | 155.0° |
| N3 | C1 | N2 | CA2 | 2.0° | 0.3° |
| C1 | N3 | C2 | CA2 | 1.9° | 0.4° |
| C1 | N3 | C2 | O2 | 179.8° | 179.9° |
| C1 | N3 | C2 | CA3 | 173.9° | 179.9° |
| C1 | N3 | CA3 | C3 | 91.9° | 90.0° |
| N3 | C1 | CA1 | HA1 | 65.2° | 24.8° |
| C1 | N3 | CA3 | HA31 | 28.1° | 150.0° |
| C1 | N3 | CA3 | HA32 | 148.1° | 30.0° |
| N2 | CA2 | C2 | CB2 | 177.7° | 180.0° |
| N2 | CA2 | C2 | O2 | 179.1° | 180.0° |
| N2 | CA2 | C2 | N3 | 0.8° | 0.2° |
| N2 | CA2 | CB2 | HB21 | 0.0° | 0.0° |
| N2 | CA2 | CB2 | HB22 | 180.0° | 180.0° |
| CA2 | C2 | O2 | N3 | 177.9° | 179.7° |
| CA2 | C2 | N3 | CA3 | 175.9° | 179.7° |
| C2 | CA2 | CB2 | HB21 | 177.3° | 179.9° |
| C2 | CA2 | CB2 | HB22 | 2.6° | 0.0° |
| CB2 | CA2 | C2 | O2 | 1.4° | 0.0° |
| CB2 | CA2 | C2 | N3 | 176.9° | 179.7° |
| CA2 | CB2 | HB21 | HB22 | 180.0° | 180.0° |
| O2 | C2 | N3 | CA3 | 5.9° | 0.0° |
| C2 | N3 | CA3 | C3 | 80.5° | 89.8° |
| C2 | N3 | CA3 | HA31 | 159.6° | 30.1° |
| C2 | N3 | CA3 | HA32 | 39.5° | 150.1° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 30.7° | 0.0° |
| N3 | CA3 | C3 | OXT | 135.3° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 118.7° | 120.0° |
| CA3 | C3 | O3 | OXT | 166.3° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 118.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 165.6° | 179.9° |
| O3 | C3 | CA3 | HA31 | 89.3° | 120.0° |
| O3 | C3 | CA3 | HA32 | 150.7° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| OXT | C3 | CA3 | HA31 | 104.8° | 60.0° |
| OXT | C3 | CA3 | HA32 | 15.3° | 60.0° |
| H | N1 | CA1 | HA1 | 69.8° | 60.0° |
| H2 | N1 | CA1 | HA1 | 50.2° | 63.9° |
| HA1 | CA1 | CB | HB1 | 69.2° | 60.0° |
| HA1 | CA1 | CB | HB2 | 50.8° | 180.0° |
| HA1 | CA1 | CB | HB3 | 170.8° | 60.0° |
| HB1 | CB | HB2 | HB3 | 120.0° | 120.0° |
