MQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAN | sing | 1.55Å | 1.46Å | |
| CAO | CAP | sing | 1.55Å | 1.55Å | |
| CAN | CAM | sing | 1.54Å | 1.55Å | |
| CAN | CAQ | sing | 1.53Å | 1.57Å | |
| CAM | NAL | sing | 1.47Å | 1.50Å | |
| NAR | CAQ | sing | 1.47Å | 1.47Å | |
| CAP | NAL | sing | 1.48Å | 1.51Å | |
| NAL | CAI | sing | 1.38Å | 1.35Å | |
| CLZ | CAX | sing | 1.74Å | 1.73Å | |
| NAJ | CAI | doub | 1.32Å | 1.36Å | Aromatic |
| NAJ | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| CAI | CAH | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAS | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAS | sing | 1.48Å | 1.42Å | |
| CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| NAK | C2 | sing | 1.38Å | 1.33Å | |
| CAS | CAT | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | CAG | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.38Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CLY | sing | 1.74Å | 1.76Å | |
| N1 | C6 | sing | 1.32Å | 1.41Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAU | H2 | sing | 1.08Å | 1.08Å | |
| CAV | H3 | sing | 1.08Å | 1.08Å | |
| CAW | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| NAK | H6 | sing | 0.97Å | 1.00Å | |
| NAK | H7 | sing | 0.97Å | 1.00Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| NAR | H17 | sing | 1.01Å | 1.00Å | |
| NAR | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAO | CAP | 101.4° | 101.7° |
| CAO | CAN | CAM | 102.2° | 103.0° |
| CAO | CAN | CAQ | 106.9° | 110.7° |
| CAN | CAO | H12 | 111.4° | 111.0° |
| CAN | CAO | H13 | 111.4° | 111.0° |
| CAO | CAN | H14 | 112.7° | 110.7° |
| CAO | CAP | NAL | 106.1° | 104.8° |
| CAO | CAP | H10 | 110.3° | 110.4° |
| CAO | CAP | H11 | 110.3° | 110.5° |
| CAP | CAO | H12 | 111.5° | 111.0° |
| CAP | CAO | H13 | 111.5° | 111.0° |
| CAM | CAN | CAQ | 112.3° | 110.7° |
| CAN | CAM | NAL | 104.5° | 107.3° |
| CAN | CAM | H8 | 110.7° | 109.9° |
| CAN | CAM | H9 | 110.7° | 110.0° |
| CAM | CAN | H14 | 111.3° | 110.7° |
| CAN | CAQ | NAR | 113.4° | 109.4° |
| CAQ | CAN | H14 | 111.1° | 110.8° |
| CAN | CAQ | H15 | 108.5° | 109.5° |
| CAN | CAQ | H16 | 108.5° | 109.4° |
| CAM | NAL | CAP | 105.0° | 108.5° |
| CAM | NAL | CAI | 125.1° | 111.0° |
| NAL | CAM | H8 | 110.7° | 109.9° |
| NAL | CAM | H9 | 110.7° | 109.9° |
| NAR | CAQ | H15 | 108.4° | 109.5° |
| NAR | CAQ | H16 | 108.5° | 109.5° |
| CAQ | NAR | H17 | 109.5° | 111.0° |
| CAQ | NAR | H18 | 109.5° | 111.0° |
| CAP | NAL | CAI | 129.3° | 111.0° |
| NAL | CAP | H10 | 110.3° | 110.3° |
| NAL | CAP | H11 | 110.3° | 110.4° |
| NAL | CAI | NAJ | 114.6° | 119.3° |
| NAL | CAI | CAH | 124.8° | 119.3° |
| CLZ | CAX | CAW | 116.7° | 120.1° |
| CLZ | CAX | CAS | 122.5° | 120.1° |
| CAI | NAJ | C4 | 122.4° | 121.5° |
| NAJ | CAI | CAH | 120.6° | 121.4° |
| NAJ | C4 | N3 | 121.0° | 121.4° |
| NAJ | C4 | C5 | 118.8° | 120.2° |
| CAI | CAH | CAS | 122.1° | 120.3° |
| CAI | CAH | CAG | 117.1° | 119.5° |
| C4 | N3 | C2 | 121.6° | 120.4° |
| N3 | C4 | C5 | 120.2° | 118.4° |
| N3 | C2 | NAK | 120.7° | 118.7° |
| N3 | C2 | N1 | 120.3° | 122.7° |
| CAW | CAX | CAS | 120.9° | 119.8° |
| CAX | CAW | CAV | 121.2° | 120.2° |
| CAX | CAW | H4 | 119.4° | 119.9° |
| CAX | CAS | CAH | 124.6° | 120.2° |
| CAX | CAS | CAT | 116.7° | 119.7° |
| C4 | C5 | CAG | 120.7° | 119.5° |
| C4 | C5 | C6 | 118.3° | 118.6° |
| CAW | CAV | CAU | 118.7° | 120.3° |
| CAW | CAV | H3 | 120.6° | 119.9° |
| CAV | CAW | H4 | 119.4° | 119.9° |
| CAS | CAH | CAG | 120.8° | 120.2° |
| CAH | CAS | CAT | 118.7° | 120.1° |
| CAH | CAG | C5 | 120.4° | 117.9° |
| CAH | CAG | H5 | 119.8° | 121.0° |
| NAK | C2 | N1 | 118.9° | 118.7° |
| C2 | NAK | H6 | 109.5° | 120.0° |
| C2 | NAK | H7 | 109.5° | 120.0° |
| CAS | CAT | CAU | 121.7° | 119.9° |
| CAS | CAT | CLY | 122.7° | 120.1° |
| C2 | N1 | C6 | 119.7° | 121.4° |
| CAG | C5 | C6 | 121.1° | 121.8° |
| C5 | CAG | H5 | 119.8° | 121.0° |
| C5 | C6 | N1 | 119.9° | 118.5° |
| C5 | C6 | H1 | 120.1° | 120.8° |
| CAV | CAU | CAT | 120.8° | 120.1° |
| CAV | CAU | H2 | 119.6° | 120.0° |
| CAU | CAV | H3 | 120.6° | 119.8° |
| CAU | CAT | CLY | 115.6° | 120.0° |
| CAT | CAU | H2 | 119.6° | 119.9° |
| N1 | C6 | H1 | 120.1° | 120.7° |
| H6 | NAK | H7 | 109.5° | 120.0° |
| H8 | CAM | H9 | 109.5° | 109.8° |
| H10 | CAP | H11 | 109.5° | 110.3° |
| H12 | CAO | H13 | 109.5° | 110.9° |
| H15 | CAQ | H16 | 109.5° | 109.5° |
| H17 | NAR | H18 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAO | CAP | H12 | 118.7° | 118.1° |
| CAN | CAO | CAP | H13 | 118.7° | 118.1° |
| CAO | CAN | CAM | CAQ | 114.2° | 118.4° |
| CAO | CAN | CAM | H14 | 120.5° | 118.4° |
| CAO | CAN | CAQ | H14 | 123.3° | 123.2° |
| CAO | CAN | CAM | NAL | 40.7° | 22.3° |
| CAO | CAN | CAQ | NAR | 100.6° | 66.5° |
| CAN | CAO | CAP | NAL | 34.1° | 37.1° |
| CAO | CAN | CAM | H8 | 78.5° | 97.2° |
| CAO | CAN | CAM | H9 | 159.9° | 141.8° |
| CAN | CAO | CAP | H10 | 85.4° | 81.8° |
| CAN | CAO | CAP | H11 | 153.5° | 156.0° |
| CAN | CAO | H12 | H13 | 123.7° | 123.8° |
| CAO | CAN | CAQ | H15 | 20.0° | 53.5° |
| CAO | CAN | CAQ | H16 | 138.8° | 173.6° |
| CAP | CAO | CAN | CAM | 44.7° | 35.6° |
| CAP | CAO | CAN | CAQ | 73.4° | 154.0° |
| CAO | CAP | NAL | CAM | 8.7° | 24.1° |
| CAO | CAP | NAL | H10 | 119.5° | 118.9° |
| CAO | CAP | NAL | H11 | 119.5° | 118.9° |
| CAO | CAP | NAL | CAI | 162.7° | 146.3° |
| CAO | CAP | H10 | H11 | 121.6° | 122.4° |
| CAP | CAO | H12 | H13 | 123.8° | 123.9° |
| CAP | CAO | CAN | H14 | 164.3° | 82.8° |
| CAM | CAN | CAQ | H14 | 125.4° | 123.2° |
| CAN | CAM | NAL | H8 | 119.2° | 119.5° |
| CAN | CAM | NAL | H9 | 119.2° | 119.6° |
| CAM | CAN | CAQ | NAR | 148.1° | 180.0° |
| CAN | CAM | NAL | CAP | 18.5° | 1.0° |
| CAN | CAM | NAL | CAI | 169.6° | 123.2° |
| CAN | CAM | H8 | H9 | 122.3° | 121.1° |
| CAM | CAN | CAO | H12 | 163.4° | 153.8° |
| CAM | CAN | CAO | H13 | 74.0° | 82.5° |
| CAM | CAN | CAQ | H15 | 91.3° | 60.1° |
| CAM | CAN | CAQ | H16 | 27.5° | 60.0° |
| CAQ | CAN | CAM | NAL | 73.5° | 140.7° |
| CAN | CAQ | NAR | H15 | 120.6° | 120.0° |
| CAN | CAQ | NAR | H16 | 120.6° | 120.0° |
| CAQ | CAN | CAM | H8 | 167.2° | 21.2° |
| CAQ | CAN | CAM | H9 | 45.7° | 99.8° |
| CAQ | CAN | CAO | H12 | 45.3° | 87.9° |
| CAQ | CAN | CAO | H13 | 167.9° | 35.9° |
| CAN | CAQ | H15 | H16 | 118.2° | 120.0° |
| CAN | CAQ | NAR | H17 | 180.0° | 56.0° |
| CAN | CAQ | NAR | H18 | 60.0° | 180.0° |
| CAM | NAL | CAP | CAI | 171.4° | 122.3° |
| CAM | NAL | CAI | NAJ | 6.3° | 0.0° |
| CAM | NAL | CAI | CAH | 175.5° | 179.5° |
| NAL | CAM | H8 | H9 | 122.3° | 121.0° |
| CAM | NAL | CAP | H10 | 110.8° | 94.8° |
| CAM | NAL | CAP | H11 | 128.2° | 143.0° |
| NAL | CAM | CAN | H14 | 161.2° | 96.1° |
| NAR | CAQ | CAN | H14 | 22.7° | 56.8° |
| NAR | CAQ | H15 | H16 | 118.2° | 120.1° |
| CAQ | NAR | H17 | H18 | 120.0° | 123.9° |
| CAP | NAL | CAI | NAJ | 163.5° | 120.8° |
| CAP | NAL | CAI | CAH | 14.7° | 58.7° |
| CAP | NAL | CAM | H8 | 100.7° | 120.4° |
| CAP | NAL | CAM | H9 | 137.7° | 118.6° |
| NAL | CAP | H10 | H11 | 121.5° | 122.2° |
| NAL | CAP | CAO | H12 | 152.8° | 155.2° |
| NAL | CAP | CAO | H13 | 84.6° | 81.0° |
| NAL | CAI | NAJ | CAH | 178.3° | 179.5° |
| NAL | CAI | NAJ | C4 | 179.7° | 180.0° |
| NAL | CAI | CAH | CAS | 2.9° | 0.2° |
| NAL | CAI | CAH | CAG | 179.5° | 179.8° |
| CAI | NAL | CAM | H8 | 71.2° | 117.3° |
| CAI | NAL | CAM | H9 | 50.4° | 3.6° |
| CAI | NAL | CAP | H10 | 77.8° | 27.5° |
| CAI | NAL | CAP | H11 | 43.2° | 94.7° |
| CLZ | CAX | CAW | CAS | 179.2° | 179.8° |
| CLZ | CAX | CAW | CAV | 179.0° | 180.0° |
| CLZ | CAX | CAS | CAH | 1.5° | 0.3° |
| CLZ | CAX | CAS | CAT | 179.3° | 179.7° |
| CLZ | CAX | CAW | H4 | 1.0° | 0.0° |
| CAI | NAJ | C4 | N3 | 179.1° | 179.7° |
| CAI | NAJ | C4 | C5 | 1.2° | 0.0° |
| NAJ | CAI | CAH | CAS | 179.0° | 179.7° |
| NAJ | CAI | CAH | CAG | 1.4° | 0.8° |
| C4 | NAJ | CAI | CAH | 1.4° | 0.5° |
| NAJ | C4 | N3 | C5 | 179.7° | 179.7° |
| NAJ | C4 | N3 | C2 | 179.7° | 179.7° |
| NAJ | C4 | C5 | CAG | 0.9° | 0.3° |
| NAJ | C4 | C5 | C6 | 179.3° | 179.8° |
| CAI | CAH | CAS | CAX | 105.9° | 89.5° |
| CAI | CAH | CAS | CAG | 177.6° | 179.5° |
| CAI | CAH | CAS | CAT | 73.3° | 90.0° |
| CAI | CAH | CAG | C5 | 1.1° | 0.5° |
| CAI | CAH | CAG | H5 | 178.9° | 179.6° |
| C4 | N3 | C2 | NAK | 179.4° | 180.0° |
| C4 | N3 | C2 | N1 | 0.6° | 0.0° |
| N3 | C4 | C5 | CAG | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| N3 | C2 | NAK | N1 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| N3 | C2 | NAK | H6 | 0.0° | 0.0° |
| N3 | C2 | NAK | H7 | 120.0° | 180.0° |
| CAX | CAW | CAV | H4 | 180.0° | 180.0° |
| CAW | CAX | CAS | CAH | 177.7° | 180.0° |
| CAW | CAX | CAS | CAT | 1.5° | 0.5° |
| CAX | CAW | CAV | CAU | 1.5° | 0.0° |
| CAX | CAW | CAV | H3 | 178.5° | 180.0° |
| CAS | CAX | CAW | CAV | 1.7° | 0.2° |
| CAX | CAS | CAH | CAT | 179.1° | 179.4° |
| CAX | CAS | CAH | CAG | 76.5° | 90.0° |
| CAX | CAS | CAT | CAU | 1.1° | 0.6° |
| CAX | CAS | CAT | CLY | 179.6° | 179.7° |
| CAS | CAX | CAW | H4 | 178.3° | 179.8° |
| C4 | C5 | CAG | CAH | 0.9° | 0.0° |
| C4 | C5 | CAG | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| C4 | C5 | CAG | H5 | 179.2° | 179.9° |
| CAW | CAV | CAU | H3 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAT | 1.1° | 0.0° |
| CAW | CAV | CAU | H2 | 178.9° | 179.9° |
| CAS | CAH | CAG | C5 | 178.8° | 180.0° |
| CAH | CAS | CAT | CAU | 178.2° | 180.0° |
| CAH | CAS | CAT | CLY | 1.2° | 0.3° |
| CAS | CAH | CAG | H5 | 1.2° | 0.0° |
| CAG | CAH | CAS | CAT | 104.3° | 90.5° |
| CAH | CAG | C5 | H5 | 180.0° | 180.0° |
| CAH | CAG | C5 | C6 | 179.3° | 180.0° |
| NAK | C2 | N1 | C6 | 179.3° | 180.0° |
| C2 | NAK | H6 | H7 | 120.0° | 180.0° |
| CAS | CAT | CAU | CAV | 0.9° | 0.3° |
| CAS | CAT | CAU | CLY | 179.4° | 179.7° |
| CAS | CAT | CAU | H2 | 179.1° | 179.8° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | H1 | 179.7° | 180.0° |
| N1 | C2 | NAK | H6 | 179.9° | 180.0° |
| N1 | C2 | NAK | H7 | 60.0° | 0.1° |
| CAG | C5 | C6 | N1 | 179.6° | 180.0° |
| CAG | C5 | C6 | H1 | 0.4° | 0.0° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C6 | C5 | CAG | H5 | 0.7° | 0.0° |
| CAV | CAU | CAT | H2 | 180.0° | 179.9° |
| CAV | CAU | CAT | CLY | 179.7° | 180.0° |
| CAU | CAV | CAW | H4 | 178.5° | 179.9° |
| CAT | CAU | CAV | H3 | 178.9° | 179.9° |
| CLY | CAT | CAU | H2 | 0.3° | 0.1° |
| H2 | CAU | CAV | H3 | 1.1° | 0.0° |
| H3 | CAV | CAW | H4 | 1.5° | 0.0° |
| H8 | CAM | CAN | H14 | 42.0° | 144.4° |
| H9 | CAM | CAN | H14 | 79.6° | 23.4° |
| H10 | CAP | CAO | H12 | 33.3° | 36.3° |
| H10 | CAP | CAO | H13 | 156.0° | 160.1° |
| H11 | CAP | CAO | H12 | 87.8° | 85.9° |
| H11 | CAP | CAO | H13 | 34.9° | 37.9° |
| H12 | CAO | CAN | H14 | 77.0° | 35.4° |
| H13 | CAO | CAN | H14 | 45.6° | 159.1° |
| H14 | CAN | CAQ | H15 | 143.3° | 176.7° |
| H14 | CAN | CAQ | H16 | 97.9° | 63.2° |
| H15 | CAQ | NAR | H17 | 59.4° | 63.9° |
| H15 | CAQ | NAR | H18 | 179.4° | 60.1° |
| H16 | CAQ | NAR | H17 | 59.4° | 176.0° |
| H16 | CAQ | NAR | H18 | 60.6° | 60.0° |
