QMH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAQ | CAO | sing | 1.43Å | 1.44Å | |
| OAQ | CAT | sing | 1.36Å | 1.37Å | |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAN | CAM | sing | 1.53Å | 1.52Å | |
| CAG | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAI | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAK | CAA | sing | 1.53Å | 1.52Å | |
| CAU | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAS | sing | 1.48Å | 1.40Å | |
| CAS | OAE | doub | 1.22Å | 1.23Å | |
| CAS | N | sing | 1.35Å | 1.34Å | |
| CG1 | CB | sing | 1.53Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | CG2 | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | OXT | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CG2 | H1 | sing | 1.09Å | 1.10Å | |
| CG2 | H2 | sing | 1.09Å | 1.10Å | |
| CG2 | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| CG1 | H6 | sing | 1.09Å | 1.10Å | |
| CG1 | H7 | sing | 1.09Å | 1.10Å | |
| CA | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAL | H21 | sing | 1.09Å | 1.10Å | |
| CAL | H22 | sing | 1.09Å | 1.10Å | |
| CAK | H23 | sing | 1.09Å | 1.10Å | |
| CAK | H24 | sing | 1.09Å | 1.10Å | |
| CAA | H25 | sing | 1.09Å | 1.10Å | |
| CAA | H26 | sing | 1.09Å | 1.10Å | |
| CAA | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | OAQ | CAT | 110.7° | 117.0° |
| OAQ | CAO | CAN | 108.8° | 109.5° |
| OAQ | CAO | H15 | 109.6° | 109.5° |
| OAQ | CAO | H16 | 109.6° | 109.5° |
| OAQ | CAT | CAG | 120.5° | 119.9° |
| OAQ | CAT | CAH | 120.1° | 119.9° |
| CAO | CAN | CAM | 110.4° | 109.5° |
| CAN | CAO | H15 | 109.6° | 109.5° |
| CAN | CAO | H16 | 109.6° | 109.5° |
| CAO | CAN | H17 | 109.2° | 109.5° |
| CAO | CAN | H18 | 109.3° | 109.5° |
| CAN | CAM | CAL | 107.6° | 109.5° |
| CAM | CAN | H17 | 109.2° | 109.5° |
| CAM | CAN | H18 | 109.2° | 109.4° |
| CAN | CAM | H19 | 109.9° | 109.5° |
| CAN | CAM | H20 | 109.9° | 109.4° |
| CAT | CAG | CAI | 120.8° | 120.1° |
| CAG | CAT | CAH | 119.4° | 120.2° |
| CAT | CAG | H14 | 119.6° | 119.9° |
| CAG | CAI | CAU | 119.7° | 119.9° |
| CAG | CAI | H13 | 120.1° | 120.0° |
| CAI | CAG | H14 | 119.6° | 120.0° |
| CAT | CAH | CAJ | 119.4° | 120.1° |
| CAT | CAH | H12 | 120.3° | 120.0° |
| CAM | CAL | CAK | 109.6° | 109.5° |
| CAL | CAM | H19 | 109.9° | 109.5° |
| CAL | CAM | H20 | 110.0° | 109.5° |
| CAM | CAL | H21 | 109.4° | 109.5° |
| CAM | CAL | H22 | 109.4° | 109.5° |
| CAI | CAU | CAJ | 119.0° | 119.8° |
| CAI | CAU | CAS | 121.1° | 120.1° |
| CAU | CAI | H13 | 120.1° | 120.0° |
| CAH | CAJ | CAU | 121.7° | 119.9° |
| CAH | CAJ | H11 | 119.1° | 120.0° |
| CAJ | CAH | H12 | 120.3° | 119.9° |
| CAL | CAK | CAA | 107.9° | 109.5° |
| CAK | CAL | H21 | 109.4° | 109.5° |
| CAK | CAL | H22 | 109.5° | 109.5° |
| CAL | CAK | H23 | 109.9° | 109.5° |
| CAL | CAK | H24 | 109.9° | 109.5° |
| CAA | CAK | H23 | 109.9° | 109.5° |
| CAA | CAK | H24 | 109.9° | 109.5° |
| CAK | CAA | H25 | 109.5° | 109.5° |
| CAK | CAA | H26 | 109.5° | 109.5° |
| CAK | CAA | H27 | 109.5° | 109.5° |
| CAJ | CAU | CAS | 119.9° | 120.1° |
| CAU | CAJ | H11 | 119.1° | 120.0° |
| CAU | CAS | OAE | 121.2° | 120.0° |
| CAU | CAS | N | 116.3° | 120.0° |
| OAE | CAS | N | 122.4° | 120.0° |
| CAS | N | CA | 118.6° | 120.0° |
| CAS | N | H10 | 120.7° | 120.0° |
| CG1 | CB | CA | 111.2° | 109.5° |
| CG1 | CB | CG2 | 108.9° | 109.5° |
| CG1 | CB | H4 | 108.9° | 109.5° |
| CB | CG1 | H5 | 109.5° | 109.4° |
| CB | CG1 | H6 | 109.5° | 109.5° |
| CB | CG1 | H7 | 109.5° | 109.5° |
| N | CA | CB | 113.2° | 109.5° |
| N | CA | C | 111.0° | 109.4° |
| N | CA | H8 | 107.6° | 109.5° |
| CA | N | H10 | 120.7° | 120.0° |
| CA | CB | CG2 | 110.1° | 109.4° |
| CB | CA | C | 111.0° | 109.5° |
| CA | CB | H4 | 108.7° | 109.4° |
| CB | CA | H8 | 106.8° | 109.5° |
| CB | CG2 | H1 | 109.5° | 109.4° |
| CB | CG2 | H2 | 109.4° | 109.4° |
| CB | CG2 | H3 | 109.5° | 109.5° |
| CG2 | CB | H4 | 109.0° | 109.4° |
| CA | C | OXT | 118.0° | 120.0° |
| CA | C | O | 116.1° | 120.0° |
| C | CA | H8 | 106.8° | 109.4° |
| OXT | C | O | 125.8° | 120.0° |
| C | O | H9 | 109.5° | 116.9° |
| H1 | CG2 | H2 | 109.5° | 109.4° |
| H1 | CG2 | H3 | 109.5° | 109.5° |
| H2 | CG2 | H3 | 109.5° | 109.5° |
| H5 | CG1 | H6 | 109.4° | 109.4° |
| H5 | CG1 | H7 | 109.5° | 109.5° |
| H6 | CG1 | H7 | 109.5° | 109.5° |
| H15 | CAO | H16 | 109.5° | 109.4° |
| H17 | CAN | H18 | 109.5° | 109.5° |
| H19 | CAM | H20 | 109.5° | 109.4° |
| H21 | CAL | H22 | 109.5° | 109.5° |
| H23 | CAK | H24 | 109.4° | 109.4° |
| H25 | CAA | H26 | 109.5° | 109.5° |
| H25 | CAA | H27 | 109.5° | 109.5° |
| H26 | CAA | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAQ | CAO | CAN | H15 | 119.9° | 120.0° |
| OAQ | CAO | CAN | H16 | 119.9° | 120.1° |
| OAQ | CAO | CAN | CAM | 178.9° | 180.0° |
| CAO | OAQ | CAT | CAG | 159.1° | 180.0° |
| CAO | OAQ | CAT | CAH | 21.0° | 0.7° |
| OAQ | CAO | H15 | H16 | 120.3° | 120.0° |
| OAQ | CAO | CAN | H17 | 60.9° | 60.0° |
| OAQ | CAO | CAN | H18 | 58.8° | 60.0° |
| CAT | OAQ | CAO | CAN | 123.3° | 179.9° |
| OAQ | CAT | CAG | CAH | 179.9° | 179.2° |
| OAQ | CAT | CAG | CAI | 179.7° | 179.9° |
| OAQ | CAT | CAH | CAJ | 179.6° | 179.8° |
| OAQ | CAT | CAH | H12 | 0.4° | 0.2° |
| OAQ | CAT | CAG | H14 | 0.3° | 0.8° |
| CAT | OAQ | CAO | H15 | 3.4° | 60.1° |
| CAT | OAQ | CAO | H16 | 116.9° | 59.9° |
| CAO | CAN | CAM | H17 | 120.1° | 120.0° |
| CAO | CAN | CAM | H18 | 120.1° | 120.0° |
| CAO | CAN | CAM | CAL | 138.3° | 180.0° |
| CAN | CAO | H15 | H16 | 120.3° | 120.0° |
| CAO | CAN | H17 | H18 | 119.6° | 120.0° |
| CAO | CAN | CAM | H19 | 18.6° | 60.0° |
| CAO | CAN | CAM | H20 | 102.0° | 59.9° |
| CAN | CAM | CAL | H19 | 119.7° | 120.0° |
| CAN | CAM | CAL | H20 | 119.7° | 120.0° |
| CAN | CAM | CAL | CAK | 179.7° | 180.0° |
| CAM | CAN | CAO | H15 | 59.0° | 60.0° |
| CAM | CAN | CAO | H16 | 61.2° | 60.0° |
| CAM | CAN | H17 | H18 | 119.5° | 120.0° |
| CAN | CAM | H19 | H20 | 120.8° | 119.9° |
| CAN | CAM | CAL | H21 | 59.6° | 60.0° |
| CAN | CAM | CAL | H22 | 60.3° | 60.0° |
| CAT | CAG | CAI | H14 | 180.0° | 179.1° |
| CAT | CAG | CAI | CAU | 0.6° | 0.6° |
| CAG | CAT | CAH | CAJ | 0.3° | 0.6° |
| CAG | CAT | CAH | H12 | 179.7° | 179.4° |
| CAT | CAG | CAI | H13 | 179.4° | 179.5° |
| CAI | CAG | CAT | CAH | 0.4° | 0.9° |
| CAG | CAI | CAU | H13 | 180.0° | 180.0° |
| CAG | CAI | CAU | CAJ | 0.2° | 0.1° |
| CAG | CAI | CAU | CAS | 179.6° | 179.7° |
| CAT | CAH | CAJ | H12 | 180.0° | 180.0° |
| CAT | CAH | CAJ | CAU | 0.7° | 0.1° |
| CAT | CAH | CAJ | H11 | 179.3° | 179.9° |
| CAH | CAT | CAG | H14 | 179.6° | 180.0° |
| CAM | CAL | CAK | H21 | 120.0° | 120.0° |
| CAM | CAL | CAK | H22 | 120.0° | 120.0° |
| CAM | CAL | CAK | CAA | 153.5° | 180.0° |
| CAL | CAM | CAN | H17 | 101.6° | 60.0° |
| CAL | CAM | CAN | H18 | 18.2° | 60.0° |
| CAL | CAM | H19 | H20 | 120.9° | 120.0° |
| CAM | CAL | H21 | H22 | 119.9° | 120.0° |
| CAM | CAL | CAK | H23 | 33.8° | 60.0° |
| CAM | CAL | CAK | H24 | 86.7° | 60.0° |
| CAI | CAU | CAJ | CAH | 0.5° | 0.4° |
| CAI | CAU | CAJ | CAS | 179.5° | 179.6° |
| CAI | CAU | CAS | OAE | 20.0° | 179.7° |
| CAI | CAU | CAS | N | 162.2° | 0.3° |
| CAI | CAU | CAJ | H11 | 179.5° | 179.8° |
| CAU | CAI | CAG | H14 | 179.4° | 179.7° |
| CAH | CAJ | CAU | H11 | 180.0° | 179.9° |
| CAH | CAJ | CAU | CAS | 179.0° | 180.0° |
| CAL | CAK | CAA | H23 | 119.8° | 120.0° |
| CAL | CAK | CAA | H24 | 119.8° | 120.0° |
| CAK | CAL | CAM | H19 | 60.6° | 60.0° |
| CAK | CAL | CAM | H20 | 60.0° | 60.0° |
| CAK | CAL | H21 | H22 | 120.0° | 120.0° |
| CAL | CAK | H23 | H24 | 120.7° | 120.0° |
| CAL | CAK | CAA | H25 | 180.0° | 60.0° |
| CAL | CAK | CAA | H26 | 60.0° | 180.0° |
| CAL | CAK | CAA | H27 | 60.0° | 60.0° |
| CAA | CAK | CAL | H21 | 86.4° | 60.0° |
| CAA | CAK | CAL | H22 | 33.5° | 60.0° |
| CAA | CAK | H23 | H24 | 120.7° | 120.0° |
| CAK | CAA | H25 | H26 | 120.0° | 120.0° |
| CAK | CAA | H25 | H27 | 120.0° | 120.0° |
| CAK | CAA | H26 | H27 | 120.0° | 120.0° |
| CAJ | CAU | CAS | OAE | 159.5° | 0.1° |
| CAJ | CAU | CAS | N | 18.4° | 179.9° |
| CAU | CAJ | CAH | H12 | 179.3° | 180.0° |
| CAJ | CAU | CAI | H13 | 179.8° | 179.9° |
| CAU | CAS | OAE | N | 177.7° | 180.0° |
| CAU | CAS | N | CA | 179.5° | 179.9° |
| CAU | CAS | N | H10 | 0.6° | 0.0° |
| CAS | CAU | CAJ | H11 | 1.0° | 0.1° |
| CAS | CAU | CAI | H13 | 0.4° | 0.3° |
| OAE | CAS | N | CA | 1.6° | 0.1° |
| OAE | CAS | N | H10 | 178.4° | 179.9° |
| CAS | N | CA | H10 | 180.0° | 179.9° |
| CAS | N | CA | CB | 126.9° | 155.0° |
| CAS | N | CA | C | 107.5° | 85.0° |
| CAS | N | CA | H8 | 9.0° | 34.9° |
| CG1 | CB | CA | N | 38.0° | 60.0° |
| CG1 | CB | CA | CG2 | 120.8° | 120.1° |
| CG1 | CB | CA | H4 | 119.9° | 120.0° |
| CG1 | CB | CG2 | H4 | 118.7° | 120.0° |
| CG1 | CB | CA | C | 163.5° | 180.0° |
| CG1 | CB | CG2 | H1 | 180.0° | 60.0° |
| CG1 | CB | CG2 | H2 | 60.0° | 59.9° |
| CG1 | CB | CG2 | H3 | 60.0° | 180.0° |
| CB | CG1 | H5 | H6 | 120.0° | 120.0° |
| CB | CG1 | H5 | H7 | 120.0° | 120.0° |
| CB | CG1 | H6 | H7 | 120.0° | 120.1° |
| CG1 | CB | CA | H8 | 80.4° | 60.0° |
| N | CA | CB | C | 125.6° | 120.0° |
| N | CA | CB | H8 | 118.3° | 120.0° |
| N | CA | CB | CG2 | 82.8° | 179.9° |
| N | CA | C | H8 | 117.0° | 120.0° |
| N | CA | C | OXT | 32.3° | 0.0° |
| N | CA | C | O | 146.4° | 180.0° |
| N | CA | CB | H4 | 157.8° | 60.0° |
| CA | CB | CG2 | H4 | 119.1° | 119.9° |
| CB | CA | C | H8 | 116.1° | 120.0° |
| CB | CA | C | OXT | 94.5° | 120.0° |
| CB | CA | C | O | 86.8° | 60.0° |
| CA | CB | CG2 | H1 | 57.8° | 60.1° |
| CA | CB | CG2 | H2 | 177.8° | 180.0° |
| CA | CB | CG2 | H3 | 62.2° | 60.0° |
| CA | CB | CG1 | H5 | 180.0° | 60.0° |
| CA | CB | CG1 | H6 | 60.0° | 59.9° |
| CA | CB | CG1 | H7 | 60.0° | 180.0° |
| CB | CA | N | H10 | 53.1° | 24.9° |
| CG2 | CB | CA | C | 42.8° | 60.0° |
| CB | CG2 | H1 | H2 | 120.0° | 119.9° |
| CB | CG2 | H1 | H3 | 120.0° | 120.1° |
| CB | CG2 | H2 | H3 | 120.0° | 120.0° |
| CG2 | CB | CG1 | H5 | 58.5° | 60.0° |
| CG2 | CB | CG1 | H6 | 178.5° | 180.0° |
| CG2 | CB | CG1 | H7 | 61.5° | 60.0° |
| CG2 | CB | CA | H8 | 158.9° | 60.0° |
| CA | C | OXT | O | 178.6° | 180.0° |
| C | CA | CB | H4 | 76.6° | 60.0° |
| CA | C | O | H9 | 178.6° | 180.0° |
| C | CA | N | H10 | 72.5° | 95.1° |
| OXT | C | CA | H8 | 149.4° | 120.0° |
| OXT | C | O | H9 | 0.0° | 0.0° |
| O | C | CA | H8 | 29.3° | 60.0° |
| H1 | CG2 | H2 | H3 | 120.0° | 120.0° |
| H1 | CG2 | CB | H4 | 61.3° | 180.0° |
| H2 | CG2 | CB | H4 | 58.7° | 60.1° |
| H3 | CG2 | CB | H4 | 178.7° | 59.9° |
| H4 | CB | CG1 | H5 | 60.3° | 180.0° |
| H4 | CB | CG1 | H6 | 59.7° | 60.0° |
| H4 | CB | CG1 | H7 | 179.7° | 60.0° |
| H4 | CB | CA | H8 | 39.5° | 180.0° |
| H5 | CG1 | H6 | H7 | 120.0° | 119.9° |
| H8 | CA | N | H10 | 171.0° | 144.9° |
| H11 | CAJ | CAH | H12 | 0.7° | 0.1° |
| H13 | CAI | CAG | H14 | 0.6° | 0.4° |
| H15 | CAO | CAN | H17 | 179.2° | 180.0° |
| H15 | CAO | CAN | H18 | 61.1° | 60.0° |
| H16 | CAO | CAN | H17 | 59.0° | 60.0° |
| H16 | CAO | CAN | H18 | 178.7° | 180.0° |
| H17 | CAN | CAM | H19 | 138.7° | 180.0° |
| H17 | CAN | CAM | H20 | 18.2° | 60.1° |
| H18 | CAN | CAM | H19 | 101.6° | 60.0° |
| H18 | CAN | CAM | H20 | 137.9° | 179.9° |
| H19 | CAM | CAL | H21 | 179.3° | 180.0° |
| H19 | CAM | CAL | H22 | 59.4° | 60.0° |
| H20 | CAM | CAL | H21 | 60.1° | 60.0° |
| H20 | CAM | CAL | H22 | 180.0° | 180.0° |
| H21 | CAL | CAK | H23 | 153.8° | 180.0° |
| H21 | CAL | CAK | H24 | 33.3° | 60.0° |
| H22 | CAL | CAK | H23 | 86.3° | 60.0° |
| H22 | CAL | CAK | H24 | 153.3° | 180.0° |
| H23 | CAK | CAA | H25 | 60.3° | 60.0° |
| H23 | CAK | CAA | H26 | 179.8° | 60.0° |
| H23 | CAK | CAA | H27 | 59.8° | 180.0° |
| H24 | CAK | CAA | H25 | 60.2° | 180.0° |
| H24 | CAK | CAA | H26 | 59.8° | 60.0° |
| H24 | CAK | CAA | H27 | 179.7° | 60.0° |
| H25 | CAA | H26 | H27 | 120.0° | 120.0° |
