M2Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBD | PBA | doub | 1.48Å | 1.62Å | |
| OBC | PBA | sing | 1.61Å | 1.64Å | |
| PBA | OBB | sing | 1.61Å | 1.48Å | |
| PBA | CAB | sing | 1.82Å | 1.86Å | |
| CAB | NAA | sing | 1.46Å | 1.47Å | |
| CAB | CAL | sing | 1.53Å | 1.54Å | |
| NAA | C4 | sing | 1.38Å | 1.35Å | |
| CAL | CAT | sing | 1.51Å | 1.39Å | |
| C4 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| CAI | C5 | sing | 1.45Å | 1.37Å | Aromatic |
| CAI | CAJ | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.40Å | Aromatic |
| CAJ | CAM | sing | 1.48Å | 1.36Å | |
| CAJ | SAK | sing | 1.75Å | 1.67Å | Aromatic |
| CAR | CAM | doub | 1.40Å | 1.41Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAN | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | SAK | sing | 1.76Å | 1.69Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAY | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAP | CAS | sing | 1.51Å | 1.39Å | |
| CAO | CLAZ | sing | 1.74Å | 1.73Å | |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | H1 | sing | 1.08Å | 1.08Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| OBC | H11 | sing | 0.97Å | 0.95Å | |
| OBB | H12 | sing | 0.97Å | 0.95Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å | |
| CAW | H17 | sing | 1.08Å | 1.08Å | |
| CAX | H18 | sing | 1.08Å | 1.08Å | |
| CAY | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBD | PBA | OBC | 104.2° | 109.5° |
| OBD | PBA | OBB | 111.6° | 109.5° |
| OBD | PBA | CAB | 111.1° | 109.5° |
| OBC | PBA | OBB | 114.8° | 109.5° |
| OBC | PBA | CAB | 104.9° | 109.5° |
| PBA | OBC | H11 | 109.5° | 114.0° |
| OBB | PBA | CAB | 109.9° | 109.5° |
| PBA | OBB | H12 | 109.5° | 114.0° |
| PBA | CAB | NAA | 106.5° | 109.5° |
| PBA | CAB | CAL | 109.1° | 109.4° |
| PBA | CAB | H10 | 107.4° | 109.4° |
| NAA | CAB | CAL | 110.3° | 109.5° |
| CAB | NAA | C4 | 124.8° | 120.0° |
| CAB | NAA | H9 | 105.6° | 120.0° |
| NAA | CAB | H10 | 112.2° | 109.5° |
| CAB | CAL | CAT | 109.9° | 109.5° |
| CAL | CAB | H10 | 111.2° | 109.5° |
| CAB | CAL | H13 | 109.4° | 109.5° |
| CAB | CAL | H14 | 109.3° | 109.4° |
| NAA | C4 | N3 | 121.2° | 120.5° |
| NAA | C4 | C5 | 116.5° | 120.5° |
| C4 | NAA | H9 | 105.5° | 120.0° |
| CAL | CAT | CAU | 119.5° | 120.0° |
| CAL | CAT | CAY | 120.7° | 120.0° |
| CAT | CAL | H13 | 109.4° | 109.5° |
| CAT | CAL | H14 | 109.4° | 109.5° |
| N3 | C4 | C5 | 122.2° | 119.0° |
| C4 | N3 | C2 | 120.0° | 121.1° |
| C4 | C5 | CAI | 128.6° | 130.4° |
| C4 | C5 | C6 | 118.3° | 117.5° |
| N3 | C2 | N1 | 117.4° | 122.2° |
| N3 | C2 | H8 | 121.3° | 118.8° |
| C5 | CAI | CAJ | 116.1° | 114.6° |
| CAI | C5 | C6 | 113.1° | 112.1° |
| C5 | CAI | H7 | 121.9° | 122.7° |
| CAI | CAJ | CAM | 126.5° | 124.4° |
| CAI | CAJ | SAK | 107.1° | 111.2° |
| CAJ | CAI | H7 | 121.9° | 122.7° |
| C5 | C6 | N1 | 121.8° | 119.0° |
| C5 | C6 | SAK | 107.5° | 109.8° |
| C2 | N1 | C6 | 120.3° | 121.1° |
| N1 | C2 | H8 | 121.3° | 118.9° |
| CAM | CAJ | SAK | 126.4° | 124.4° |
| CAJ | CAM | CAR | 122.7° | 120.2° |
| CAJ | CAM | CAN | 120.4° | 120.1° |
| CAJ | SAK | C6 | 96.1° | 92.2° |
| CAM | CAR | CAQ | 121.7° | 119.9° |
| CAR | CAM | CAN | 117.0° | 119.7° |
| CAM | CAR | H6 | 119.1° | 120.0° |
| CAR | CAQ | CAP | 120.3° | 120.1° |
| CAR | CAQ | H5 | 119.8° | 119.9° |
| CAQ | CAR | H6 | 119.1° | 120.1° |
| CAM | CAN | CAO | 121.5° | 119.8° |
| CAM | CAN | H1 | 119.3° | 120.1° |
| N1 | C6 | SAK | 130.7° | 131.2° |
| CAQ | CAP | CAO | 118.7° | 120.3° |
| CAQ | CAP | CAS | 120.2° | 119.9° |
| CAP | CAQ | H5 | 119.9° | 120.0° |
| CAU | CAT | CAY | 119.8° | 120.0° |
| CAT | CAU | CAV | 120.0° | 120.0° |
| CAT | CAU | H15 | 120.0° | 120.0° |
| CAT | CAY | CAX | 120.1° | 120.0° |
| CAT | CAY | H19 | 119.9° | 120.0° |
| CAN | CAO | CAP | 120.8° | 120.1° |
| CAN | CAO | CLAZ | 117.6° | 119.9° |
| CAO | CAN | H1 | 119.3° | 120.1° |
| CAO | CAP | CAS | 121.1° | 119.8° |
| CAP | CAO | CLAZ | 121.6° | 119.9° |
| CAP | CAS | H2 | 109.5° | 109.4° |
| CAP | CAS | H3 | 109.5° | 109.4° |
| CAP | CAS | H4 | 109.5° | 109.5° |
| CAU | CAV | CAW | 120.1° | 120.0° |
| CAV | CAU | H15 | 120.0° | 120.0° |
| CAU | CAV | H16 | 119.9° | 120.0° |
| CAY | CAX | CAW | 119.9° | 120.0° |
| CAY | CAX | H18 | 120.0° | 119.9° |
| CAX | CAY | H19 | 120.0° | 120.0° |
| CAV | CAW | CAX | 120.1° | 120.0° |
| CAW | CAV | H16 | 120.0° | 120.0° |
| CAV | CAW | H17 | 119.9° | 120.0° |
| CAX | CAW | H17 | 120.0° | 120.0° |
| CAW | CAX | H18 | 120.0° | 120.1° |
| H2 | CAS | H3 | 109.5° | 109.5° |
| H2 | CAS | H4 | 109.4° | 109.5° |
| H3 | CAS | H4 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBD | PBA | OBC | OBB | 122.4° | 120.0° |
| OBD | PBA | OBC | CAB | 116.9° | 120.0° |
| OBD | PBA | OBB | CAB | 123.7° | 120.0° |
| OBD | PBA | CAB | NAA | 148.0° | 43.6° |
| OBD | PBA | CAB | CAL | 93.0° | 163.6° |
| OBD | PBA | CAB | H10 | 27.7° | 76.5° |
| OBD | PBA | OBC | H11 | 0.0° | 54.9° |
| OBD | PBA | OBB | H12 | 0.0° | 64.9° |
| OBC | PBA | OBB | CAB | 118.0° | 120.0° |
| OBC | PBA | CAB | NAA | 36.0° | 163.6° |
| OBC | PBA | CAB | CAL | 155.0° | 76.4° |
| OBC | PBA | CAB | H10 | 84.4° | 43.5° |
| OBC | PBA | OBB | H12 | 118.3° | 175.1° |
| OBB | PBA | CAB | NAA | 88.0° | 76.4° |
| OBB | PBA | CAB | CAL | 31.0° | 43.6° |
| OBB | PBA | CAB | H10 | 151.7° | 163.5° |
| OBB | PBA | OBC | H11 | 122.4° | 174.9° |
| PBA | CAB | NAA | CAL | 118.3° | 120.0° |
| PBA | CAB | NAA | H10 | 117.2° | 120.0° |
| PBA | CAB | CAL | H10 | 118.3° | 119.9° |
| PBA | CAB | NAA | C4 | 142.2° | 103.6° |
| PBA | CAB | CAL | CAT | 174.6° | 65.5° |
| PBA | CAB | NAA | H9 | 95.7° | 76.4° |
| CAB | PBA | OBC | H11 | 116.8° | 65.0° |
| CAB | PBA | OBB | H12 | 123.7° | 55.1° |
| PBA | CAB | CAL | H13 | 65.4° | 54.5° |
| PBA | CAB | CAL | H14 | 54.5° | 174.5° |
| NAA | CAB | CAL | H10 | 125.1° | 120.1° |
| CAB | NAA | C4 | H9 | 122.1° | 180.0° |
| NAA | CAB | CAL | CAT | 57.9° | 174.5° |
| CAB | NAA | C4 | N3 | 8.2° | 5.4° |
| CAB | NAA | C4 | C5 | 171.7° | 174.8° |
| NAA | CAB | CAL | H13 | 178.0° | 65.4° |
| NAA | CAB | CAL | H14 | 62.2° | 54.5° |
| CAL | CAB | NAA | C4 | 99.5° | 136.5° |
| CAB | CAL | CAT | H13 | 120.1° | 120.0° |
| CAB | CAL | CAT | H14 | 120.0° | 120.0° |
| CAB | CAL | CAT | CAU | 82.5° | 96.5° |
| CAB | CAL | CAT | CAY | 96.8° | 83.7° |
| CAL | CAB | NAA | H9 | 22.6° | 43.6° |
| CAB | CAL | H13 | H14 | 119.8° | 119.9° |
| NAA | C4 | N3 | C5 | 180.0° | 179.8° |
| NAA | C4 | N3 | C2 | 179.9° | 179.7° |
| NAA | C4 | C5 | CAI | 0.0° | 0.2° |
| NAA | C4 | C5 | C6 | 180.0° | 179.7° |
| C4 | NAA | CAB | H10 | 25.0° | 16.4° |
| CAL | CAT | CAU | CAY | 179.4° | 179.7° |
| CAL | CAT | CAU | CAV | 179.6° | 180.0° |
| CAL | CAT | CAY | CAX | 179.4° | 179.7° |
| CAT | CAL | CAB | H10 | 67.2° | 54.4° |
| CAT | CAL | H13 | H14 | 119.8° | 120.0° |
| CAL | CAT | CAU | H15 | 0.4° | 0.0° |
| CAL | CAT | CAY | H19 | 0.6° | 0.0° |
| N3 | C4 | C5 | CAI | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H8 | 180.0° | 179.9° |
| N3 | C4 | NAA | H9 | 130.3° | 174.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C4 | C5 | CAI | C6 | 180.0° | 180.0° |
| C4 | C5 | CAI | CAJ | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | SAK | 179.9° | 180.0° |
| C4 | C5 | CAI | H7 | 0.2° | 0.1° |
| C5 | C4 | NAA | H9 | 49.6° | 5.2° |
| N3 | C2 | N1 | H8 | 180.0° | 179.8° |
| N3 | C2 | N1 | C6 | 0.0° | 0.1° |
| C5 | CAI | CAJ | H7 | 180.0° | 179.9° |
| C5 | CAI | CAJ | CAM | 179.7° | 180.0° |
| C5 | CAI | CAJ | SAK | 0.1° | 0.1° |
| CAI | C5 | C6 | N1 | 179.9° | 180.0° |
| CAI | C5 | C6 | SAK | 0.1° | 0.0° |
| CAJ | CAI | C5 | C6 | 0.1° | 0.1° |
| CAI | CAJ | CAM | SAK | 179.4° | 180.0° |
| CAI | CAJ | CAM | CAR | 23.7° | 180.0° |
| CAI | CAJ | CAM | CAN | 157.2° | 0.5° |
| CAI | CAJ | SAK | C6 | 0.1° | 0.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C5 | C6 | SAK | CAJ | 0.0° | 0.0° |
| C5 | C6 | N1 | SAK | 179.9° | 180.0° |
| C6 | C5 | CAI | H7 | 179.8° | 179.9° |
| C2 | N1 | C6 | SAK | 179.9° | 180.0° |
| CAJ | CAM | CAR | CAN | 179.1° | 179.5° |
| CAJ | CAM | CAR | CAQ | 179.6° | 180.0° |
| CAM | CAJ | SAK | C6 | 179.6° | 180.0° |
| CAJ | CAM | CAN | CAO | 179.5° | 180.0° |
| CAJ | CAM | CAN | H1 | 0.5° | 0.3° |
| CAJ | CAM | CAR | H6 | 0.4° | 0.5° |
| CAM | CAJ | CAI | H7 | 0.3° | 0.1° |
| SAK | CAJ | CAM | CAR | 155.7° | 0.0° |
| SAK | CAJ | CAM | CAN | 23.4° | 179.5° |
| CAJ | SAK | C6 | N1 | 180.0° | 180.0° |
| SAK | CAJ | CAI | H7 | 179.8° | 179.9° |
| CAM | CAR | CAQ | H6 | 180.0° | 179.5° |
| CAM | CAR | CAQ | CAP | 0.3° | 0.3° |
| CAR | CAM | CAN | CAO | 0.3° | 0.5° |
| CAR | CAM | CAN | H1 | 179.7° | 179.8° |
| CAM | CAR | CAQ | H5 | 179.7° | 179.8° |
| CAQ | CAR | CAM | CAN | 0.4° | 0.5° |
| CAR | CAQ | CAP | H5 | 180.0° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.0° | 0.0° |
| CAR | CAQ | CAP | CAS | 179.9° | 180.0° |
| CAM | CAN | CAO | H1 | 180.0° | 179.7° |
| CAM | CAN | CAO | CAP | 0.1° | 0.2° |
| CAM | CAN | CAO | CLAZ | 180.0° | 179.7° |
| CAN | CAM | CAR | H6 | 179.6° | 180.0° |
| C6 | N1 | C2 | H8 | 179.9° | 179.9° |
| CAQ | CAP | CAO | CAN | 0.1° | 0.0° |
| CAQ | CAP | CAO | CAS | 179.9° | 180.0° |
| CAQ | CAP | CAO | CLAZ | 179.8° | 180.0° |
| CAQ | CAP | CAS | H2 | 90.0° | 89.9° |
| CAQ | CAP | CAS | H3 | 150.0° | 30.0° |
| CAQ | CAP | CAS | H4 | 30.0° | 150.1° |
| CAP | CAQ | CAR | H6 | 179.7° | 179.8° |
| CAT | CAU | CAV | H15 | 180.0° | 180.0° |
| CAU | CAT | CAY | CAX | 0.0° | 0.5° |
| CAT | CAU | CAV | CAW | 0.2° | 0.0° |
| CAU | CAT | CAL | H13 | 37.6° | 23.5° |
| CAU | CAT | CAL | H14 | 157.4° | 143.5° |
| CAT | CAU | CAV | H16 | 179.8° | 180.0° |
| CAU | CAT | CAY | H19 | 180.0° | 179.7° |
| CAY | CAT | CAU | CAV | 0.2° | 0.2° |
| CAT | CAY | CAX | H19 | 180.0° | 179.8° |
| CAT | CAY | CAX | CAW | 0.2° | 0.5° |
| CAY | CAT | CAL | H13 | 143.1° | 156.2° |
| CAY | CAT | CAL | H14 | 23.2° | 36.2° |
| CAY | CAT | CAU | H15 | 179.8° | 179.7° |
| CAT | CAY | CAX | H18 | 179.8° | 179.7° |
| CAN | CAO | CAP | CLAZ | 179.9° | 179.9° |
| CAN | CAO | CAP | CAS | 180.0° | 179.9° |
| CAP | CAO | CAN | H1 | 179.9° | 180.0° |
| CAO | CAP | CAS | H2 | 90.1° | 90.0° |
| CAO | CAP | CAS | H3 | 29.9° | 150.0° |
| CAO | CAP | CAS | H4 | 149.9° | 30.0° |
| CAO | CAP | CAQ | H5 | 180.0° | 179.9° |
| CAS | CAP | CAO | CLAZ | 0.1° | 0.0° |
| CAP | CAS | H2 | H3 | 120.0° | 119.9° |
| CAP | CAS | H2 | H4 | 120.0° | 120.0° |
| CAP | CAS | H3 | H4 | 120.0° | 120.0° |
| CAS | CAP | CAQ | H5 | 0.1° | 0.1° |
| CLAZ | CAO | CAN | H1 | 0.0° | 0.0° |
| CAU | CAV | CAW | H16 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAX | 0.0° | 0.0° |
| CAU | CAV | CAW | H17 | 180.0° | 180.0° |
| CAY | CAX | CAW | CAV | 0.2° | 0.2° |
| CAY | CAX | CAW | H18 | 180.0° | 179.8° |
| CAY | CAX | CAW | H17 | 179.8° | 179.7° |
| CAV | CAW | CAX | H17 | 180.0° | 180.0° |
| CAW | CAV | CAU | H15 | 179.8° | 180.0° |
| CAV | CAW | CAX | H18 | 179.8° | 180.0° |
| CAX | CAW | CAV | H16 | 180.0° | 180.0° |
| CAW | CAX | CAY | H19 | 179.8° | 179.7° |
| H2 | CAS | H3 | H4 | 120.0° | 120.1° |
| H5 | CAQ | CAR | H6 | 0.3° | 0.3° |
| H9 | NAA | CAB | H10 | 147.1° | 163.6° |
| H10 | CAB | CAL | H13 | 52.9° | 174.5° |
| H10 | CAB | CAL | H14 | 172.7° | 65.6° |
| H15 | CAU | CAV | H16 | 0.2° | 0.1° |
| H16 | CAV | CAW | H17 | 0.0° | 0.0° |
| H17 | CAW | CAX | H18 | 0.2° | 0.0° |
| H18 | CAX | CAY | H19 | 0.2° | 0.0° |
