QM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CAC | doub | 1.22Å | 1.23Å | |
| O | C | doub | 1.21Å | 1.25Å | |
| CAC | CAZ | sing | 1.48Å | 1.40Å | |
| CAC | NAI | sing | 1.35Å | 1.35Å | |
| CAM | CAK | doub | 1.36Å | 1.39Å | Aromatic |
| CAM | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| OD1 | CG | doub | 1.21Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CB | CG | sing | 1.51Å | 1.40Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | NAI | sing | 1.47Å | 1.47Å | |
| CAK | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAZ | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CG | OD2 | sing | 1.34Å | 1.25Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| NAI | CBG | sing | 1.47Å | 1.48Å | |
| CAV | CBA | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CBA | doub | 1.41Å | 1.39Å | Aromatic |
| CAF | CAB | sing | 1.47Å | 1.39Å | Aromatic |
| CAT | CAB | doub | 1.40Å | 1.39Å | Aromatic |
| CAT | CBC | sing | 1.37Å | 1.39Å | Aromatic |
| CBA | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAB | CAX | sing | 1.41Å | 1.39Å | Aromatic |
| CBC | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| N | CAL | sing | 1.47Å | 1.48Å | |
| CBG | CAL | sing | 1.53Å | 1.52Å | |
| OAO | CBE | doub | 1.21Å | 1.25Å | |
| CAP | CBD | doub | 1.35Å | 1.39Å | Aromatic |
| CAX | CBD | sing | 1.41Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAW | sing | 1.36Å | 1.39Å | Aromatic |
| CAQ | CAS | sing | 1.51Å | 1.39Å | |
| CAY | CAS | sing | 1.53Å | 1.53Å | |
| CAY | CBE | sing | 1.51Å | 1.53Å | |
| CBE | OBB | sing | 1.34Å | 1.25Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| OD2 | H5 | sing | 0.97Å | 0.95Å | |
| OXT | H6 | sing | 0.97Å | 0.95Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAY | H17 | sing | 1.09Å | 1.10Å | |
| CAY | H18 | sing | 1.09Å | 1.10Å | |
| CBC | H19 | sing | 1.08Å | 1.08Å | |
| CBD | H20 | sing | 1.08Å | 1.08Å | |
| CBG | H21 | sing | 1.09Å | 1.10Å | |
| CBG | H22 | sing | 1.09Å | 1.10Å | |
| OBB | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | CAC | CAZ | 116.9° | 120.0° |
| OAU | CAC | NAI | 120.3° | 120.0° |
| O | C | CA | 117.1° | 120.0° |
| O | C | OXT | 126.4° | 120.0° |
| CAZ | CAC | NAI | 122.8° | 120.0° |
| CAC | CAZ | CAM | 120.4° | 119.8° |
| CAC | CAZ | CAV | 120.6° | 119.8° |
| CAC | NAI | CB | 118.5° | 120.9° |
| CAC | NAI | CBG | 125.9° | 120.9° |
| CAK | CAM | CAZ | 120.2° | 120.6° |
| CAM | CAK | CAF | 120.3° | 120.1° |
| CAM | CAK | H7 | 119.8° | 119.9° |
| CAK | CAM | H10 | 119.9° | 119.8° |
| CAM | CAZ | CAV | 118.8° | 120.4° |
| CAZ | CAM | H10 | 119.9° | 119.6° |
| OD1 | CG | CB | 116.7° | 120.0° |
| OD1 | CG | OD2 | 125.3° | 120.1° |
| CA | C | OXT | 116.5° | 120.0° |
| C | CA | CB | 111.9° | 109.5° |
| C | CA | N | 110.1° | 109.5° |
| C | CA | H3 | 107.7° | 109.5° |
| C | OXT | H6 | 109.5° | 117.0° |
| CG | CB | CA | 112.3° | 109.6° |
| CG | CB | NAI | 111.9° | 109.6° |
| CB | CG | OD2 | 118.0° | 120.0° |
| CG | CB | H4 | 110.3° | 109.6° |
| CA | CB | NAI | 104.2° | 108.5° |
| CB | CA | N | 110.9° | 109.3° |
| CB | CA | H3 | 107.6° | 109.5° |
| CA | CB | H4 | 108.5° | 109.6° |
| CB | NAI | CBG | 114.9° | 118.2° |
| NAI | CB | H4 | 109.4° | 109.8° |
| CAK | CAF | CBA | 119.5° | 120.0° |
| CAK | CAF | CAB | 121.3° | 121.3° |
| CAF | CAK | H7 | 119.9° | 120.0° |
| CAZ | CAV | CBA | 121.1° | 119.5° |
| CAZ | CAV | H15 | 119.4° | 120.2° |
| CG | OD2 | H5 | 109.5° | 117.0° |
| CA | N | CAL | 111.1° | 111.2° |
| CA | N | H1 | 109.0° | 111.0° |
| N | CA | H3 | 108.4° | 109.5° |
| NAI | CBG | CAL | 107.7° | 108.5° |
| NAI | CBG | H21 | 109.9° | 109.6° |
| NAI | CBG | H22 | 109.9° | 109.8° |
| CAV | CBA | CAF | 120.0° | 119.3° |
| CAV | CBA | CAP | 119.5° | 120.8° |
| CBA | CAV | H15 | 119.5° | 120.3° |
| CBA | CAF | CAB | 119.3° | 118.6° |
| CAF | CBA | CAP | 120.5° | 119.9° |
| CAF | CAB | CAT | 120.3° | 121.5° |
| CAF | CAB | CAX | 120.1° | 118.8° |
| CAB | CAT | CBC | 120.0° | 119.7° |
| CAT | CAB | CAX | 119.6° | 119.8° |
| CAB | CAT | H14 | 120.0° | 120.2° |
| CAT | CBC | CAQ | 120.2° | 120.7° |
| CBC | CAT | H14 | 120.0° | 120.1° |
| CAT | CBC | H19 | 119.9° | 119.7° |
| CBA | CAP | CBD | 120.4° | 121.4° |
| CBA | CAP | H11 | 119.8° | 119.3° |
| CAB | CAX | CBD | 120.4° | 119.9° |
| CAB | CAX | CAW | 120.6° | 119.1° |
| CBC | CAQ | CAW | 119.9° | 120.9° |
| CBC | CAQ | CAS | 120.5° | 119.5° |
| CAQ | CBC | H19 | 119.9° | 119.7° |
| N | CAL | CBG | 110.4° | 109.3° |
| CAL | N | H1 | 109.1° | 111.0° |
| N | CAL | H8 | 109.2° | 109.5° |
| N | CAL | H9 | 109.2° | 109.5° |
| CBG | CAL | H8 | 109.2° | 109.5° |
| CBG | CAL | H9 | 109.2° | 109.5° |
| CAL | CBG | H21 | 109.9° | 109.6° |
| CAL | CBG | H22 | 109.9° | 109.7° |
| OAO | CBE | CAY | 116.8° | 120.0° |
| OAO | CBE | OBB | 126.1° | 120.0° |
| CAP | CBD | CAX | 119.4° | 121.4° |
| CBD | CAP | H11 | 119.8° | 119.2° |
| CAP | CBD | H20 | 120.3° | 119.3° |
| CBD | CAX | CAW | 119.0° | 121.0° |
| CAX | CBD | H20 | 120.3° | 119.3° |
| CAX | CAW | CAQ | 119.7° | 119.8° |
| CAX | CAW | H16 | 120.1° | 120.1° |
| CAW | CAQ | CAS | 119.6° | 119.6° |
| CAQ | CAW | H16 | 120.1° | 120.1° |
| CAQ | CAS | CAY | 109.1° | 109.5° |
| CAQ | CAS | H12 | 109.6° | 109.5° |
| CAQ | CAS | H13 | 109.6° | 109.5° |
| CAS | CAY | CBE | 110.1° | 109.5° |
| CAY | CAS | H12 | 109.6° | 109.5° |
| CAY | CAS | H13 | 109.5° | 109.5° |
| CAS | CAY | H17 | 109.3° | 109.5° |
| CAS | CAY | H18 | 109.3° | 109.5° |
| CAY | CBE | OBB | 117.0° | 120.0° |
| CBE | CAY | H17 | 109.3° | 109.5° |
| CBE | CAY | H18 | 109.3° | 109.5° |
| CBE | OBB | H23 | 109.5° | 117.0° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H12 | CAS | H13 | 109.5° | 109.5° |
| H17 | CAY | H18 | 109.5° | 109.5° |
| H21 | CBG | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CAC | CAZ | NAI | 178.8° | 179.9° |
| OAU | CAC | CAZ | CAM | 55.3° | 49.6° |
| OAU | CAC | NAI | CB | 6.7° | 3.9° |
| OAU | CAC | CAZ | CAV | 120.4° | 130.3° |
| OAU | CAC | NAI | CBG | 177.1° | 176.2° |
| O | C | CA | OXT | 179.4° | 180.0° |
| O | C | CA | CB | 33.8° | 99.9° |
| O | C | CA | N | 157.7° | 20.0° |
| O | C | CA | H3 | 84.4° | 140.0° |
| O | C | OXT | H6 | 0.0° | 0.0° |
| CAC | CAZ | CAM | CAK | 178.5° | 180.0° |
| CAC | CAZ | CAM | CAV | 175.7° | 179.9° |
| CAZ | CAC | NAI | CB | 174.5° | 176.2° |
| CAZ | CAC | NAI | CBG | 4.1° | 3.8° |
| CAC | CAZ | CAV | CBA | 178.7° | 180.0° |
| CAC | CAZ | CAM | H10 | 1.5° | 0.0° |
| CAC | CAZ | CAV | H15 | 1.3° | 0.1° |
| NAI | CAC | CAZ | CAM | 123.5° | 130.4° |
| CAC | NAI | CB | CG | 129.2° | 111.5° |
| CAC | NAI | CB | CA | 109.3° | 128.8° |
| CAC | NAI | CB | CBG | 171.4° | 179.9° |
| NAI | CAC | CAZ | CAV | 60.8° | 49.6° |
| CAC | NAI | CBG | CAL | 109.9° | 128.8° |
| CAC | NAI | CB | H4 | 6.6° | 9.0° |
| CAC | NAI | CBG | H21 | 9.8° | 111.5° |
| CAC | NAI | CBG | H22 | 130.4° | 8.9° |
| CAK | CAM | CAZ | H10 | 180.0° | 180.0° |
| CAM | CAK | CAF | H7 | 180.0° | 179.9° |
| CAK | CAM | CAZ | CAV | 2.8° | 0.1° |
| CAM | CAK | CAF | CBA | 0.2° | 0.0° |
| CAM | CAK | CAF | CAB | 179.7° | 179.9° |
| CAZ | CAM | CAK | CAF | 1.4° | 0.0° |
| CAM | CAZ | CAV | CBA | 3.0° | 0.1° |
| CAZ | CAM | CAK | H7 | 178.6° | 179.9° |
| CAM | CAZ | CAV | H15 | 177.0° | 180.0° |
| OD1 | CG | CB | OD2 | 179.9° | 179.9° |
| OD1 | CG | CB | CA | 162.9° | 100.0° |
| OD1 | CG | CB | NAI | 80.4° | 19.0° |
| OD1 | CG | CB | H4 | 41.7° | 139.6° |
| OD1 | CG | OD2 | H5 | 0.0° | 0.1° |
| C | CA | CB | CG | 61.8° | 54.1° |
| C | CA | CB | N | 123.4° | 119.9° |
| C | CA | CB | H3 | 118.2° | 120.1° |
| C | CA | CB | NAI | 176.9° | 173.8° |
| C | CA | N | H3 | 117.6° | 120.1° |
| C | CA | N | CAL | 175.2° | 176.9° |
| C | CA | N | H1 | 64.5° | 58.9° |
| C | CA | CB | H4 | 60.4° | 66.3° |
| CA | C | OXT | H6 | 179.3° | 180.0° |
| OXT | C | CA | CB | 146.8° | 80.2° |
| OXT | C | CA | N | 22.9° | 160.0° |
| OXT | C | CA | H3 | 95.0° | 39.9° |
| CG | CB | CA | NAI | 121.3° | 119.7° |
| CG | CB | CA | H4 | 122.2° | 120.4° |
| CG | CB | NAI | H4 | 122.6° | 120.5° |
| CG | CB | CA | N | 61.6° | 65.9° |
| CG | CB | NAI | CBG | 59.4° | 68.5° |
| CG | CB | CA | H3 | 180.0° | 174.2° |
| CB | CG | OD2 | H5 | 179.9° | 180.0° |
| CA | CB | NAI | H4 | 115.8° | 119.8° |
| CA | CB | CG | OD2 | 17.0° | 80.0° |
| CB | CA | N | H3 | 118.0° | 120.0° |
| CA | CB | NAI | CBG | 62.1° | 51.2° |
| CB | CA | N | CAL | 60.3° | 63.1° |
| CB | CA | N | H1 | 59.9° | 61.0° |
| NAI | CB | CG | OD2 | 99.8° | 160.9° |
| NAI | CB | CA | N | 59.7° | 53.8° |
| CB | NAI | CBG | CAL | 60.8° | 51.1° |
| NAI | CB | CA | H3 | 58.7° | 66.1° |
| CB | NAI | CBG | H21 | 179.5° | 68.6° |
| CB | NAI | CBG | H22 | 58.9° | 171.0° |
| CAK | CAF | CBA | CAV | 0.3° | 0.0° |
| CAK | CAF | CBA | CAB | 179.8° | 179.9° |
| CAK | CAF | CAB | CAT | 0.1° | 0.2° |
| CAK | CAF | CBA | CAP | 179.6° | 180.0° |
| CAK | CAF | CAB | CAX | 179.8° | 180.0° |
| CAF | CAK | CAM | H10 | 178.6° | 180.0° |
| CAZ | CAV | CBA | H15 | 180.0° | 179.9° |
| CAZ | CAV | CBA | CAF | 1.7° | 0.1° |
| CAZ | CAV | CBA | CAP | 178.2° | 180.0° |
| CAV | CAZ | CAM | H10 | 177.2° | 179.9° |
| OD2 | CG | CB | H4 | 138.2° | 40.3° |
| CA | N | CAL | H1 | 120.2° | 124.2° |
| CA | N | CAL | CBG | 56.6° | 63.1° |
| N | CA | CB | H4 | 176.2° | 173.7° |
| CA | N | CAL | H8 | 176.7° | 176.9° |
| CA | N | CAL | H9 | 63.5° | 56.9° |
| NAI | CBG | CAL | N | 54.3° | 53.8° |
| NAI | CBG | CAL | H21 | 119.7° | 119.7° |
| NAI | CBG | CAL | H22 | 119.7° | 120.0° |
| CBG | NAI | CB | H4 | 178.0° | 170.9° |
| NAI | CBG | CAL | H8 | 174.5° | 173.8° |
| NAI | CBG | CAL | H9 | 65.8° | 66.2° |
| NAI | CBG | H21 | H22 | 120.8° | 120.6° |
| CAV | CBA | CAF | CAP | 179.9° | 180.0° |
| CAV | CBA | CAF | CAB | 179.6° | 179.9° |
| CAV | CBA | CAP | CBD | 179.5° | 179.9° |
| CAV | CBA | CAP | H11 | 0.5° | 0.0° |
| CBA | CAF | CAB | CAT | 179.9° | 179.7° |
| CBA | CAF | CAB | CAX | 0.4° | 0.1° |
| CAF | CBA | CAP | CBD | 0.6° | 0.1° |
| CBA | CAF | CAK | H7 | 179.8° | 180.0° |
| CAF | CBA | CAP | H11 | 179.4° | 180.0° |
| CAF | CBA | CAV | H15 | 178.2° | 179.9° |
| CAF | CAB | CAT | CAX | 179.7° | 179.8° |
| CAF | CAB | CAT | CBC | 179.8° | 179.8° |
| CAB | CAF | CBA | CAP | 0.5° | 0.1° |
| CAF | CAB | CAX | CBD | 0.3° | 0.1° |
| CAF | CAB | CAX | CAW | 179.9° | 180.0° |
| CAB | CAF | CAK | H7 | 0.3° | 0.1° |
| CAF | CAB | CAT | H14 | 0.2° | 0.2° |
| CAB | CAT | CBC | H14 | 180.0° | 180.0° |
| CAB | CAT | CBC | CAQ | 0.0° | 0.1° |
| CAT | CAB | CAX | CBD | 180.0° | 179.7° |
| CAT | CAB | CAX | CAW | 0.2° | 0.2° |
| CAB | CAT | CBC | H19 | 180.0° | 180.0° |
| CBC | CAT | CAB | CAX | 0.0° | 0.1° |
| CAT | CBC | CAQ | H19 | 180.0° | 179.9° |
| CAT | CBC | CAQ | CAW | 0.1° | 0.2° |
| CAT | CBC | CAQ | CAS | 179.6° | 179.8° |
| CBA | CAP | CBD | H11 | 180.0° | 179.9° |
| CBA | CAP | CBD | CAX | 0.5° | 0.1° |
| CAP | CBA | CAV | H15 | 1.8° | 0.1° |
| CBA | CAP | CBD | H20 | 179.5° | 180.0° |
| CAB | CAX | CBD | CAP | 0.3° | 0.1° |
| CAB | CAX | CBD | CAW | 179.9° | 179.9° |
| CAB | CAX | CAW | CAQ | 0.2° | 0.4° |
| CAX | CAB | CAT | H14 | 179.9° | 180.0° |
| CAB | CAX | CAW | H16 | 179.8° | 179.5° |
| CAB | CAX | CBD | H20 | 179.7° | 180.0° |
| CBC | CAQ | CAW | CAX | 0.2° | 0.4° |
| CBC | CAQ | CAW | CAS | 179.6° | 179.6° |
| CBC | CAQ | CAS | CAY | 129.9° | 89.6° |
| CBC | CAQ | CAS | H12 | 10.0° | 30.4° |
| CBC | CAQ | CAS | H13 | 110.2° | 150.4° |
| CAQ | CBC | CAT | H14 | 180.0° | 180.0° |
| CBC | CAQ | CAW | H16 | 179.8° | 179.5° |
| N | CAL | CBG | H8 | 120.2° | 119.9° |
| N | CAL | CBG | H9 | 120.1° | 120.0° |
| CAL | N | CA | H3 | 57.6° | 56.8° |
| N | CAL | H8 | H9 | 119.6° | 120.0° |
| N | CAL | CBG | H21 | 174.0° | 65.8° |
| N | CAL | CBG | H22 | 65.4° | 173.8° |
| CBG | CAL | N | H1 | 63.7° | 61.1° |
| CBG | CAL | H8 | H9 | 119.5° | 120.1° |
| CAL | CBG | H21 | H22 | 120.8° | 120.4° |
| OAO | CBE | CAY | CAS | 143.5° | 0.0° |
| OAO | CBE | CAY | OBB | 179.7° | 180.0° |
| OAO | CBE | CAY | H17 | 96.4° | 120.0° |
| OAO | CBE | CAY | H18 | 23.4° | 120.0° |
| OAO | CBE | OBB | H23 | 0.0° | 0.0° |
| CAP | CBD | CAX | H20 | 180.0° | 179.8° |
| CAP | CBD | CAX | CAW | 179.8° | 180.0° |
| CBD | CAX | CAW | CAQ | 179.9° | 179.4° |
| CAX | CBD | CAP | H11 | 179.5° | 180.0° |
| CBD | CAX | CAW | H16 | 0.1° | 0.6° |
| CAX | CAW | CAQ | H16 | 180.0° | 180.0° |
| CAX | CAW | CAQ | CAS | 179.7° | 180.0° |
| CAW | CAX | CBD | H20 | 0.2° | 0.1° |
| CAW | CAQ | CAS | CAY | 49.7° | 90.0° |
| CAW | CAQ | CAS | H12 | 169.6° | 150.0° |
| CAW | CAQ | CAS | H13 | 70.3° | 30.0° |
| CAW | CAQ | CBC | H19 | 179.9° | 179.7° |
| CAQ | CAS | CAY | H12 | 119.9° | 120.0° |
| CAQ | CAS | CAY | H13 | 120.0° | 120.0° |
| CAQ | CAS | CAY | CBE | 174.0° | 180.0° |
| CAQ | CAS | H12 | H13 | 120.2° | 120.0° |
| CAS | CAQ | CAW | H16 | 0.3° | 0.0° |
| CAQ | CAS | CAY | H17 | 65.9° | 60.0° |
| CAQ | CAS | CAY | H18 | 53.9° | 60.0° |
| CAS | CAQ | CBC | H19 | 0.4° | 0.2° |
| CAS | CAY | CBE | H17 | 120.1° | 120.0° |
| CAS | CAY | CBE | H18 | 120.1° | 120.0° |
| CAS | CAY | CBE | OBB | 36.8° | 180.0° |
| CAY | CAS | H12 | H13 | 120.1° | 120.0° |
| CAS | CAY | H17 | H18 | 119.8° | 120.0° |
| CBE | CAY | CAS | H12 | 54.1° | 60.0° |
| CBE | CAY | CAS | H13 | 66.0° | 60.0° |
| CBE | CAY | H17 | H18 | 119.7° | 120.0° |
| CAY | CBE | OBB | H23 | 179.6° | 180.0° |
| OBB | CBE | CAY | H17 | 83.2° | 60.0° |
| OBB | CBE | CAY | H18 | 157.0° | 60.0° |
| H1 | N | CA | H3 | 177.9° | 179.0° |
| H1 | N | CAL | H8 | 56.5° | 58.9° |
| H1 | N | CAL | H9 | 176.2° | 178.9° |
| H3 | CA | CB | H4 | 57.8° | 53.8° |
| H7 | CAK | CAM | H10 | 1.4° | 0.1° |
| H8 | CAL | CBG | H21 | 65.8° | 54.1° |
| H8 | CAL | CBG | H22 | 54.7° | 66.3° |
| H9 | CAL | CBG | H21 | 53.9° | 174.2° |
| H9 | CAL | CBG | H22 | 174.4° | 53.8° |
| H11 | CAP | CBD | H20 | 0.5° | 0.1° |
| H12 | CAS | CAY | H17 | 174.1° | 180.0° |
| H12 | CAS | CAY | H18 | 66.0° | 60.0° |
| H13 | CAS | CAY | H17 | 54.0° | 60.0° |
| H13 | CAS | CAY | H18 | 173.9° | 180.0° |
| H14 | CAT | CBC | H19 | 0.0° | 0.1° |
