QGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.26Å | |
| CLD | CAS | sing | 1.74Å | 1.72Å | |
| CAL | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| N | CAV | sing | 1.40Å | 1.40Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.44Å | |
| CAS | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAV | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CB | CG | sing | 1.53Å | 1.58Å | |
| CAK | CAU | doub | 1.38Å | 1.38Å | Aromatic |
| CD1 | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CD1 | CG | sing | 1.51Å | 1.42Å | |
| CAU | CLE | sing | 1.74Å | 1.61Å | |
| CG | ND2 | sing | 1.46Å | 1.48Å | |
| ND2 | CAR | sing | 1.35Å | 1.36Å | |
| OAB | CAR | doub | 1.22Å | 1.23Å | |
| CAR | NAN | sing | 1.35Å | 1.36Å | |
| NAN | CAT | sing | 1.40Å | 1.34Å | |
| CAT | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CG | H6 | sing | 1.09Å | 1.10Å | |
| ND2 | H7 | sing | 0.97Å | 1.00Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAK | H13 | sing | 1.08Å | 1.08Å | |
| CAL | H14 | sing | 1.08Å | 1.08Å | |
| NAN | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 124.1° | 120.0° |
| OXT | C | CA | 117.6° | 120.0° |
| CLD | CAS | CAL | 122.2° | 120.1° |
| CLD | CAS | CAK | 118.0° | 120.0° |
| CAS | CAL | CAV | 122.1° | 120.1° |
| CAL | CAS | CAK | 119.8° | 119.9° |
| CAS | CAL | H14 | 118.9° | 120.0° |
| CAL | CAV | N | 120.1° | 119.1° |
| CAL | CAV | CD1 | 118.8° | 120.0° |
| CAV | CAL | H14 | 118.9° | 120.0° |
| CAV | N | CA | 119.3° | 119.0° |
| N | CAV | CD1 | 121.2° | 120.8° |
| CAV | N | H1 | 106.9° | 120.5° |
| N | CA | C | 112.0° | 109.8° |
| N | CA | CB | 107.1° | 107.8° |
| CA | N | H1 | 107.0° | 120.5° |
| N | CA | H2 | 107.8° | 109.8° |
| O | C | CA | 118.3° | 120.0° |
| C | O | H3 | 109.5° | 117.0° |
| C | CA | CB | 114.1° | 109.8° |
| C | CA | H2 | 108.3° | 109.9° |
| CAS | CAK | CAU | 117.9° | 120.1° |
| CAS | CAK | H13 | 121.0° | 119.9° |
| CAV | CD1 | CAU | 117.9° | 119.6° |
| CAV | CD1 | CG | 122.1° | 121.5° |
| CA | CB | CG | 110.5° | 108.8° |
| CB | CA | H2 | 107.2° | 109.8° |
| CA | CB | H4 | 109.2° | 109.5° |
| CA | CB | H5 | 109.2° | 109.6° |
| CB | CG | CD1 | 113.4° | 110.4° |
| CB | CG | ND2 | 114.2° | 109.3° |
| CG | CB | H4 | 109.2° | 109.5° |
| CG | CB | H5 | 109.2° | 109.6° |
| CB | CG | H6 | 107.3° | 109.3° |
| CAK | CAU | CD1 | 123.5° | 120.3° |
| CAK | CAU | CLE | 115.5° | 119.9° |
| CAU | CAK | H13 | 121.0° | 120.0° |
| CAU | CD1 | CG | 120.0° | 118.9° |
| CD1 | CAU | CLE | 121.0° | 119.8° |
| CD1 | CG | ND2 | 104.0° | 109.4° |
| CD1 | CG | H6 | 109.3° | 109.1° |
| CG | ND2 | CAR | 128.3° | 120.0° |
| ND2 | CG | H6 | 108.5° | 109.3° |
| CG | ND2 | H7 | 115.8° | 120.0° |
| ND2 | CAR | OAB | 122.5° | 120.0° |
| ND2 | CAR | NAN | 115.0° | 120.0° |
| CAR | ND2 | H7 | 115.8° | 120.0° |
| OAB | CAR | NAN | 122.5° | 120.0° |
| CAR | NAN | CAT | 121.7° | 120.0° |
| CAR | NAN | H15 | 119.1° | 120.0° |
| NAN | CAT | CAJ | 122.3° | 120.0° |
| NAN | CAT | CAI | 118.2° | 120.1° |
| CAT | NAN | H15 | 119.2° | 120.0° |
| CAJ | CAT | CAI | 119.5° | 119.9° |
| CAT | CAJ | CAH | 120.0° | 119.9° |
| CAT | CAJ | H12 | 120.0° | 120.1° |
| CAT | CAI | CAG | 120.3° | 119.9° |
| CAT | CAI | H11 | 119.9° | 120.0° |
| CAJ | CAH | CAF | 120.2° | 120.1° |
| CAJ | CAH | H10 | 119.9° | 120.0° |
| CAH | CAJ | H12 | 120.0° | 120.0° |
| CAI | CAG | CAF | 120.3° | 120.1° |
| CAI | CAG | H9 | 119.9° | 119.9° |
| CAG | CAI | H11 | 119.8° | 120.0° |
| CAH | CAF | CAG | 119.6° | 120.1° |
| CAH | CAF | H8 | 120.2° | 120.0° |
| CAF | CAH | H10 | 119.9° | 119.9° |
| CAG | CAF | H8 | 120.2° | 119.9° |
| CAF | CAG | H9 | 119.8° | 120.0° |
| H4 | CB | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | CA | N | 5.2° | 19.9° |
| OXT | C | O | CA | 178.7° | 179.9° |
| OXT | C | CA | CB | 116.7° | 98.4° |
| OXT | C | CA | H2 | 124.0° | 140.8° |
| OXT | C | O | H3 | 0.0° | 0.0° |
| CLD | CAS | CAL | CAK | 178.0° | 180.0° |
| CLD | CAS | CAL | CAV | 178.7° | 180.0° |
| CLD | CAS | CAK | CAU | 179.0° | 179.9° |
| CLD | CAS | CAK | H13 | 0.9° | 0.1° |
| CLD | CAS | CAL | H14 | 1.3° | 0.0° |
| CAS | CAL | CAV | H14 | 180.0° | 180.0° |
| CAS | CAL | CAV | N | 179.8° | 179.8° |
| CAS | CAL | CAV | CD1 | 0.5° | 0.1° |
| CAL | CAS | CAK | CAU | 1.0° | 0.1° |
| CAL | CAS | CAK | H13 | 179.0° | 179.9° |
| CAL | CAV | N | CD1 | 179.3° | 179.9° |
| CAL | CAV | N | CA | 162.7° | 166.7° |
| CAV | CAL | CAS | CAK | 0.7° | 0.0° |
| CAL | CAV | CD1 | CAU | 1.4° | 0.1° |
| CAL | CAV | CD1 | CG | 178.9° | 179.6° |
| CAL | CAV | N | H1 | 41.4° | 13.6° |
| CAV | N | CA | H1 | 121.4° | 179.7° |
| CAV | N | CA | C | 171.4° | 164.1° |
| CAV | N | CA | CB | 45.6° | 44.6° |
| N | CAV | CD1 | CAU | 179.3° | 179.8° |
| N | CAV | CD1 | CG | 1.8° | 0.4° |
| CAV | N | CA | H2 | 69.5° | 75.0° |
| N | CAV | CAL | H14 | 0.2° | 0.2° |
| N | CA | C | O | 173.6° | 160.0° |
| N | CA | C | CB | 121.9° | 118.3° |
| N | CA | C | H2 | 118.8° | 120.8° |
| CA | N | CAV | CD1 | 18.0° | 13.4° |
| N | CA | CB | H2 | 115.5° | 119.6° |
| N | CA | CB | CG | 57.1° | 63.3° |
| N | CA | CB | H4 | 177.3° | 177.0° |
| N | CA | CB | H5 | 63.1° | 56.6° |
| O | C | CA | CB | 64.5° | 81.7° |
| O | C | CA | H2 | 54.8° | 39.2° |
| C | CA | CB | H2 | 119.9° | 120.9° |
| C | CA | CB | CG | 178.3° | 177.2° |
| C | CA | N | H1 | 67.2° | 15.6° |
| CA | C | O | H3 | 178.7° | 180.0° |
| C | CA | CB | H4 | 58.1° | 57.5° |
| C | CA | CB | H5 | 61.5° | 62.9° |
| CAS | CAK | CAU | H13 | 180.0° | 180.0° |
| CAS | CAK | CAU | CD1 | 0.1° | 0.1° |
| CAS | CAK | CAU | CLE | 179.1° | 179.9° |
| CAK | CAS | CAL | H14 | 179.3° | 180.0° |
| CAV | CD1 | CG | CB | 16.0° | 20.7° |
| CAV | CD1 | CAU | CAK | 1.1° | 0.0° |
| CAV | CD1 | CAU | CG | 177.6° | 179.8° |
| CAV | CD1 | CAU | CLE | 179.8° | 180.0° |
| CAV | CD1 | CG | ND2 | 108.7° | 99.6° |
| CD1 | CAV | N | H1 | 139.3° | 166.3° |
| CAV | CD1 | CG | H6 | 135.6° | 140.8° |
| CD1 | CAV | CAL | H14 | 179.5° | 179.9° |
| CA | CB | CG | H4 | 120.2° | 119.7° |
| CA | CB | CG | H5 | 120.1° | 119.9° |
| CA | CB | CG | CD1 | 44.5° | 51.5° |
| CA | CB | CG | ND2 | 74.4° | 68.9° |
| CB | CA | N | H1 | 166.9° | 135.1° |
| CA | CB | H4 | H5 | 119.5° | 120.3° |
| CA | CB | CG | H6 | 165.3° | 171.5° |
| CB | CG | CD1 | CAU | 166.6° | 159.5° |
| CB | CG | CD1 | ND2 | 124.7° | 120.3° |
| CB | CG | CD1 | H6 | 119.7° | 120.1° |
| CB | CG | ND2 | H6 | 119.6° | 119.6° |
| CB | CG | ND2 | CAR | 77.3° | 81.9° |
| CG | CB | CA | H2 | 58.4° | 56.3° |
| CG | CB | H4 | H5 | 119.5° | 120.4° |
| CB | CG | ND2 | H7 | 102.7° | 98.2° |
| CAK | CAU | CD1 | CLE | 179.1° | 180.0° |
| CAK | CAU | CD1 | CG | 178.7° | 179.7° |
| CAU | CD1 | CG | ND2 | 68.8° | 80.2° |
| CAU | CD1 | CG | H6 | 46.9° | 39.4° |
| CD1 | CAU | CAK | H13 | 179.9° | 179.9° |
| CG | CD1 | CAU | CLE | 2.2° | 0.3° |
| CD1 | CG | ND2 | H6 | 116.2° | 119.4° |
| CD1 | CG | ND2 | CAR | 158.5° | 157.1° |
| CD1 | CG | CB | H4 | 164.7° | 171.2° |
| CD1 | CG | CB | H5 | 75.6° | 68.4° |
| CD1 | CG | ND2 | H7 | 21.5° | 22.9° |
| CLE | CAU | CAK | H13 | 1.0° | 0.1° |
| CG | ND2 | CAR | H7 | 180.0° | 179.9° |
| CG | ND2 | CAR | OAB | 6.3° | 4.9° |
| CG | ND2 | CAR | NAN | 174.7° | 175.1° |
| ND2 | CG | CB | H4 | 45.7° | 50.8° |
| ND2 | CG | CB | H5 | 165.4° | 171.2° |
| ND2 | CAR | OAB | NAN | 178.9° | 180.0° |
| ND2 | CAR | NAN | CAT | 178.2° | 174.9° |
| CAR | ND2 | CG | H6 | 42.3° | 37.7° |
| ND2 | CAR | NAN | H15 | 1.8° | 5.3° |
| OAB | CAR | NAN | CAT | 0.8° | 5.1° |
| OAB | CAR | ND2 | H7 | 173.7° | 175.0° |
| OAB | CAR | NAN | H15 | 179.2° | 174.8° |
| CAR | NAN | CAT | H15 | 180.0° | 179.9° |
| CAR | NAN | CAT | CAJ | 54.9° | 33.3° |
| CAR | NAN | CAT | CAI | 126.5° | 147.0° |
| NAN | CAR | ND2 | H7 | 5.3° | 4.9° |
| NAN | CAT | CAJ | CAI | 178.6° | 179.7° |
| NAN | CAT | CAJ | CAH | 179.4° | 180.0° |
| NAN | CAT | CAI | CAG | 179.9° | 180.0° |
| NAN | CAT | CAI | H11 | 0.0° | 0.1° |
| NAN | CAT | CAJ | H12 | 0.6° | 0.0° |
| CAT | CAJ | CAH | H12 | 180.0° | 179.9° |
| CAJ | CAT | CAI | CAG | 1.3° | 0.3° |
| CAT | CAJ | CAH | CAF | 0.0° | 0.0° |
| CAT | CAJ | CAH | H10 | 180.0° | 179.9° |
| CAJ | CAT | CAI | H11 | 178.7° | 179.8° |
| CAJ | CAT | NAN | H15 | 125.1° | 146.8° |
| CAI | CAT | CAJ | CAH | 0.8° | 0.3° |
| CAT | CAI | CAG | H11 | 180.0° | 179.9° |
| CAT | CAI | CAG | CAF | 1.0° | 0.0° |
| CAT | CAI | CAG | H9 | 179.0° | 180.0° |
| CAI | CAT | CAJ | H12 | 179.2° | 179.7° |
| CAI | CAT | NAN | H15 | 53.5° | 32.9° |
| CAJ | CAH | CAF | H10 | 180.0° | 180.0° |
| CAJ | CAH | CAF | CAG | 0.4° | 0.3° |
| CAJ | CAH | CAF | H8 | 179.6° | 180.0° |
| CAI | CAG | CAF | CAH | 0.1° | 0.2° |
| CAI | CAG | CAF | H9 | 180.0° | 180.0° |
| CAI | CAG | CAF | H8 | 179.9° | 179.9° |
| CAH | CAF | CAG | H8 | 180.0° | 179.7° |
| CAH | CAF | CAG | H9 | 179.9° | 179.7° |
| CAF | CAH | CAJ | H12 | 179.9° | 180.0° |
| CAG | CAF | CAH | H10 | 179.6° | 179.7° |
| CAF | CAG | CAI | H11 | 179.0° | 179.9° |
| H1 | N | CA | H2 | 51.9° | 105.3° |
| H2 | CA | CB | H4 | 61.8° | 63.4° |
| H2 | CA | CB | H5 | 178.6° | 176.2° |
| H4 | CB | CG | H6 | 74.5° | 68.8° |
| H5 | CB | CG | H6 | 45.2° | 51.6° |
| H6 | CG | ND2 | H7 | 137.7° | 142.3° |
| H8 | CAF | CAG | H9 | 0.1° | 0.0° |
| H8 | CAF | CAH | H10 | 0.4° | 0.0° |
| H9 | CAG | CAI | H11 | 1.0° | 0.1° |
| H10 | CAH | CAJ | H12 | 0.1° | 0.0° |
