MO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.27Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CG | CD | sing | 1.51Å | 1.49Å | |
| CAK | N | sing | 1.47Å | 1.47Å | |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| NE2 | CD | sing | 1.35Å | 1.40Å | |
| CD | OE1 | doub | 1.21Å | 1.24Å | |
| OAD | CAI | sing | 1.43Å | 1.40Å | |
| CAI | CAJ | sing | 1.53Å | 1.50Å | |
| CAI | CAH | sing | 1.53Å | 1.53Å | |
| CAJ | OAE | sing | 1.43Å | 1.40Å | |
| OAC | CAG | sing | 1.43Å | 1.39Å | |
| CAH | CAG | sing | 1.53Å | 1.51Å | |
| CAH | OAM | sing | 1.43Å | 1.38Å | |
| CAG | CAF | sing | 1.53Å | 1.52Å | |
| CAF | OAB | sing | 1.43Å | 1.40Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAF | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| OAC | H5 | sing | 0.97Å | 0.95Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| OAM | H7 | sing | 0.97Å | 0.95Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| OAD | H9 | sing | 0.97Å | 0.95Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| OAE | H11 | sing | 0.97Å | 0.95Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| CA | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| CB | H18 | sing | 1.09Å | 1.10Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CG | H20 | sing | 1.09Å | 1.10Å | |
| CG | H21 | sing | 1.09Å | 1.10Å | |
| NE2 | H22 | sing | 0.97Å | 1.00Å | |
| NE2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 119.0° | 120.0° |
| OXT | C | CA | 121.4° | 120.0° |
| O | C | CA | 119.5° | 120.0° |
| C | O | H17 | 109.5° | 117.0° |
| C | CA | CB | 111.1° | 109.5° |
| C | CA | N | 110.1° | 109.5° |
| C | CA | H16 | 107.3° | 109.4° |
| CB | CA | N | 113.1° | 109.5° |
| CA | CB | CG | 113.0° | 109.5° |
| CB | CA | H16 | 107.3° | 109.5° |
| CA | CB | H18 | 108.6° | 109.5° |
| CA | CB | H19 | 108.6° | 109.5° |
| CA | N | CAK | 112.9° | 111.0° |
| CA | N | H14 | 108.6° | 111.0° |
| N | CA | H16 | 107.7° | 109.5° |
| CB | CG | CD | 113.3° | 109.5° |
| CG | CB | H18 | 108.6° | 109.5° |
| CG | CB | H19 | 108.6° | 109.5° |
| CB | CG | H20 | 108.5° | 109.5° |
| CB | CG | H21 | 108.5° | 109.5° |
| CG | CD | NE2 | 117.8° | 120.0° |
| CG | CD | OE1 | 123.7° | 120.0° |
| CD | CG | H20 | 108.5° | 109.5° |
| CD | CG | H21 | 108.5° | 109.5° |
| N | CAK | CAJ | 109.2° | 109.5° |
| N | CAK | H12 | 109.5° | 109.4° |
| N | CAK | H13 | 109.5° | 109.5° |
| CAK | N | H14 | 108.6° | 111.0° |
| CAK | CAJ | CAI | 114.7° | 109.5° |
| CAK | CAJ | OAE | 111.6° | 109.5° |
| CAK | CAJ | H10 | 106.3° | 109.5° |
| CAJ | CAK | H12 | 109.5° | 109.5° |
| CAJ | CAK | H13 | 109.5° | 109.5° |
| NE2 | CD | OE1 | 118.6° | 120.0° |
| CD | NE2 | H22 | 120.0° | 120.0° |
| CD | NE2 | H23 | 120.0° | 120.0° |
| OAD | CAI | CAJ | 112.9° | 109.5° |
| OAD | CAI | CAH | 111.0° | 109.5° |
| OAD | CAI | H8 | 107.7° | 109.5° |
| CAI | OAD | H9 | 109.5° | 114.0° |
| CAJ | CAI | CAH | 112.2° | 109.5° |
| CAI | CAJ | OAE | 109.3° | 109.5° |
| CAJ | CAI | H8 | 106.4° | 109.5° |
| CAI | CAJ | H10 | 106.7° | 109.5° |
| CAI | CAH | CAG | 115.6° | 109.5° |
| CAI | CAH | OAM | 110.9° | 109.4° |
| CAI | CAH | H6 | 105.4° | 109.5° |
| CAH | CAI | H8 | 106.1° | 109.4° |
| OAE | CAJ | H10 | 108.0° | 109.5° |
| CAJ | OAE | H11 | 109.5° | 114.0° |
| OAC | CAG | CAH | 113.8° | 109.4° |
| OAC | CAG | CAF | 109.9° | 109.5° |
| OAC | CAG | H4 | 106.8° | 109.5° |
| CAG | OAC | H5 | 109.5° | 114.0° |
| CAG | CAH | OAM | 111.7° | 109.4° |
| CAH | CAG | CAF | 114.7° | 109.5° |
| CAH | CAG | H4 | 105.4° | 109.5° |
| CAG | CAH | H6 | 105.6° | 109.5° |
| OAM | CAH | H6 | 107.0° | 109.5° |
| CAH | OAM | H7 | 109.5° | 114.1° |
| CAG | CAF | OAB | 113.3° | 109.5° |
| CAG | CAF | H2 | 108.5° | 109.5° |
| CAG | CAF | H3 | 108.5° | 109.5° |
| CAF | CAG | H4 | 105.4° | 109.5° |
| CAF | OAB | H1 | 109.5° | 114.0° |
| OAB | CAF | H2 | 108.5° | 109.5° |
| OAB | CAF | H3 | 108.5° | 109.5° |
| H2 | CAF | H3 | 109.5° | 109.4° |
| H12 | CAK | H13 | 109.5° | 109.5° |
| H18 | CB | H19 | 109.5° | 109.4° |
| H20 | CG | H21 | 109.5° | 109.4° |
| H22 | NE2 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 176.7° | 180.0° |
| OXT | C | CA | CB | 50.0° | 120.0° |
| OXT | C | CA | N | 176.1° | 0.0° |
| OXT | C | CA | H16 | 67.0° | 120.0° |
| OXT | C | O | H17 | 0.0° | 0.0° |
| O | C | CA | CB | 133.3° | 60.0° |
| O | C | CA | N | 7.2° | 180.0° |
| O | C | CA | H16 | 109.7° | 60.0° |
| C | CA | CB | N | 124.4° | 120.0° |
| C | CA | CB | H16 | 117.0° | 120.0° |
| C | CA | N | H16 | 116.7° | 119.9° |
| C | CA | CB | CG | 47.6° | 175.0° |
| C | CA | N | CAK | 102.6° | 85.0° |
| C | CA | N | H14 | 17.9° | 39.0° |
| CA | C | O | H17 | 176.7° | 180.0° |
| C | CA | CB | H18 | 72.9° | 65.0° |
| C | CA | CB | H19 | 168.2° | 54.9° |
| CB | CA | N | H16 | 118.4° | 120.0° |
| CA | CB | CG | H18 | 120.5° | 120.0° |
| CA | CB | CG | H19 | 120.5° | 120.1° |
| CA | CB | CG | CD | 158.7° | 180.0° |
| CB | CA | N | CAK | 132.4° | 154.9° |
| CB | CA | N | H14 | 107.0° | 81.0° |
| CA | CB | H18 | H19 | 118.4° | 120.0° |
| CA | CB | CG | H20 | 38.2° | 60.0° |
| CA | CB | CG | H21 | 80.7° | 60.0° |
| N | CA | CB | CG | 76.8° | 65.0° |
| CA | N | CAK | H14 | 120.5° | 124.0° |
| CA | N | CAK | CAJ | 170.1° | 180.0° |
| CA | N | CAK | H12 | 50.1° | 60.0° |
| CA | N | CAK | H13 | 69.9° | 59.9° |
| N | CA | CB | H18 | 162.7° | 55.0° |
| N | CA | CB | H19 | 43.8° | 174.9° |
| CB | CG | CD | H20 | 120.6° | 120.0° |
| CB | CG | CD | H21 | 120.6° | 120.1° |
| CB | CG | CD | NE2 | 100.3° | 180.0° |
| CB | CG | CD | OE1 | 80.3° | 0.0° |
| CG | CB | CA | H16 | 164.7° | 55.0° |
| CG | CB | H18 | H19 | 118.4° | 120.0° |
| CB | CG | H20 | H21 | 118.3° | 120.0° |
| CG | CD | NE2 | OE1 | 179.4° | 180.0° |
| CD | CG | CB | H18 | 80.7° | 60.0° |
| CD | CG | CB | H19 | 38.2° | 59.9° |
| CD | CG | H20 | H21 | 118.2° | 120.0° |
| CG | CD | NE2 | H22 | 179.4° | 0.0° |
| CG | CD | NE2 | H23 | 0.6° | 180.0° |
| N | CAK | CAJ | H12 | 120.0° | 120.0° |
| N | CAK | CAJ | H13 | 119.9° | 120.0° |
| N | CAK | CAJ | CAI | 129.5° | 175.0° |
| N | CAK | CAJ | OAE | 105.6° | 65.0° |
| N | CAK | CAJ | H10 | 11.9° | 55.0° |
| N | CAK | H12 | H13 | 120.1° | 120.0° |
| CAK | N | CA | H16 | 14.1° | 34.9° |
| CAK | CAJ | CAI | OAD | 48.7° | 60.0° |
| CAK | CAJ | CAI | OAE | 126.1° | 120.0° |
| CAK | CAJ | CAI | H10 | 117.4° | 120.0° |
| CAK | CAJ | CAI | CAH | 175.1° | 180.0° |
| CAK | CAJ | OAE | H10 | 116.5° | 120.0° |
| CAK | CAJ | CAI | H8 | 69.2° | 60.0° |
| CAK | CAJ | OAE | H11 | 180.0° | 60.0° |
| CAJ | CAK | H12 | H13 | 120.1° | 120.0° |
| CAJ | CAK | N | H14 | 69.3° | 56.0° |
| NE2 | CD | CG | H20 | 139.1° | 60.0° |
| NE2 | CD | CG | H21 | 20.3° | 59.9° |
| CD | NE2 | H22 | H23 | 180.0° | 179.9° |
| OE1 | CD | CG | H20 | 40.3° | 120.0° |
| OE1 | CD | CG | H21 | 159.1° | 120.1° |
| OE1 | CD | NE2 | H22 | 0.0° | 180.0° |
| OE1 | CD | NE2 | H23 | 180.0° | 0.0° |
| OAD | CAI | CAJ | CAH | 126.5° | 120.0° |
| OAD | CAI | CAJ | H8 | 117.9° | 120.0° |
| OAD | CAI | CAH | H8 | 116.7° | 120.0° |
| OAD | CAI | CAJ | OAE | 174.8° | 180.0° |
| OAD | CAI | CAH | CAG | 62.5° | 55.0° |
| OAD | CAI | CAH | OAM | 66.0° | 65.0° |
| OAD | CAI | CAH | H6 | 178.6° | 175.0° |
| OAD | CAI | CAJ | H10 | 68.7° | 60.0° |
| CAJ | CAI | CAH | H8 | 115.8° | 120.0° |
| CAI | CAJ | OAE | H10 | 115.7° | 120.0° |
| CAJ | CAI | CAH | CAG | 170.1° | 175.0° |
| CAJ | CAI | CAH | OAM | 61.5° | 55.0° |
| CAJ | CAI | CAH | H6 | 53.9° | 65.0° |
| CAJ | CAI | OAD | H9 | 180.0° | 60.0° |
| CAI | CAJ | OAE | H11 | 52.1° | 60.0° |
| CAI | CAJ | CAK | H12 | 110.6° | 55.0° |
| CAI | CAJ | CAK | H13 | 9.5° | 65.0° |
| CAH | CAI | CAJ | OAE | 58.8° | 60.0° |
| CAI | CAH | CAG | OAC | 49.7° | 60.0° |
| CAI | CAH | CAG | OAM | 128.0° | 120.0° |
| CAI | CAH | CAG | H6 | 116.0° | 120.0° |
| CAI | CAH | OAM | H6 | 114.4° | 120.0° |
| CAI | CAH | CAG | CAF | 177.5° | 180.0° |
| CAI | CAH | CAG | H4 | 67.1° | 60.0° |
| CAI | CAH | OAM | H7 | 180.0° | 60.0° |
| CAH | CAI | OAD | H9 | 52.9° | 60.0° |
| CAH | CAI | CAJ | H10 | 57.7° | 60.0° |
| OAE | CAJ | CAI | H8 | 56.9° | 60.0° |
| OAE | CAJ | CAK | H12 | 14.4° | 175.0° |
| OAE | CAJ | CAK | H13 | 134.4° | 55.0° |
| OAC | CAG | CAH | CAF | 127.8° | 120.0° |
| OAC | CAG | CAH | H4 | 116.8° | 120.0° |
| OAC | CAG | CAH | OAM | 177.7° | 180.0° |
| OAC | CAG | CAF | H4 | 114.8° | 120.0° |
| OAC | CAG | CAF | OAB | 88.1° | 65.0° |
| OAC | CAG | CAF | H2 | 32.5° | 55.0° |
| OAC | CAG | CAF | H3 | 151.4° | 175.0° |
| OAC | CAG | CAH | H6 | 66.3° | 60.0° |
| CAG | CAH | OAM | H6 | 115.1° | 120.0° |
| CAH | CAG | CAF | H4 | 115.4° | 120.0° |
| CAH | CAG | CAF | OAB | 41.7° | 175.0° |
| CAH | CAG | CAF | H2 | 162.3° | 65.0° |
| CAH | CAG | CAF | H3 | 78.9° | 55.0° |
| CAH | CAG | OAC | H5 | 180.0° | 60.0° |
| CAG | CAH | OAM | H7 | 49.5° | 60.0° |
| CAG | CAH | CAI | H8 | 54.3° | 65.0° |
| OAM | CAH | CAG | CAF | 54.5° | 60.0° |
| OAM | CAH | CAG | H4 | 60.9° | 60.0° |
| OAM | CAH | CAI | H8 | 177.3° | 175.0° |
| CAG | CAF | OAB | H2 | 120.6° | 120.0° |
| CAG | CAF | OAB | H3 | 120.6° | 120.0° |
| CAG | CAF | OAB | H1 | 180.0° | 180.0° |
| CAG | CAF | H2 | H3 | 118.3° | 120.0° |
| CAF | CAG | OAC | H5 | 49.7° | 60.0° |
| CAF | CAG | CAH | H6 | 61.5° | 60.0° |
| OAB | CAF | H2 | H3 | 118.3° | 120.0° |
| OAB | CAF | CAG | H4 | 157.1° | 55.0° |
| H1 | OAB | CAF | H2 | 59.4° | 60.0° |
| H1 | OAB | CAF | H3 | 59.5° | 60.0° |
| H2 | CAF | CAG | H4 | 82.3° | 175.0° |
| H3 | CAF | CAG | H4 | 36.6° | 65.0° |
| H4 | CAG | OAC | H5 | 64.1° | 180.0° |
| H4 | CAG | CAH | H6 | 176.9° | 180.0° |
| H6 | CAH | OAM | H7 | 65.6° | 180.0° |
| H6 | CAH | CAI | H8 | 61.8° | 55.1° |
| H8 | CAI | OAD | H9 | 62.9° | 180.0° |
| H8 | CAI | CAJ | H10 | 173.4° | 180.0° |
| H10 | CAJ | OAE | H11 | 63.5° | 180.0° |
| H10 | CAJ | CAK | H12 | 131.8° | 65.0° |
| H10 | CAJ | CAK | H13 | 108.1° | 175.0° |
| H12 | CAK | N | H14 | 170.7° | 63.9° |
| H13 | CAK | N | H14 | 50.6° | 176.1° |
| H14 | N | CA | H16 | 134.6° | 158.9° |
| H16 | CA | CB | H18 | 44.2° | 175.0° |
| H16 | CA | CB | H19 | 74.8° | 65.0° |
| H18 | CB | CG | H20 | 158.7° | NaN° |
| H18 | CB | CG | H21 | 39.8° | 60.0° |
| H19 | CB | CG | H20 | 82.4° | 60.1° |
| H19 | CB | CG | H21 | 158.8° | 180.0° |
