MX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAE | sing | 1.43Å | 1.43Å | |
| OAD | CAC | sing | 1.36Å | 1.44Å | |
| CAE | CAF | sing | 1.53Å | 1.55Å | |
| CAF | CAG | sing | 1.53Å | 1.52Å | |
| CAC | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.53Å | 1.51Å | |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAA | CAN | sing | 1.40Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.48Å | 1.53Å | |
| CAI | CAJ | sing | 1.53Å | 1.52Å | |
| CAO | OAP | doub | 1.22Å | 1.21Å | |
| CAO | N | sing | 1.35Å | 1.43Å | |
| CG2 | CB | sing | 1.53Å | 1.50Å | |
| N | CA | sing | 1.47Å | 1.43Å | |
| CB | CA | sing | 1.53Å | 1.51Å | |
| CB | CG1 | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | NAU | sing | 1.35Å | 1.40Å | |
| NAU | OAV | sing | 1.42Å | 1.36Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAE | H12 | sing | 1.09Å | 1.10Å | |
| CAE | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.08Å | 1.08Å | |
| CAB | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| CA | H19 | sing | 1.09Å | 1.10Å | |
| CB | H20 | sing | 1.09Å | 1.10Å | |
| CG1 | H21 | sing | 1.09Å | 1.10Å | |
| CG1 | H22 | sing | 1.09Å | 1.10Å | |
| CG1 | H23 | sing | 1.09Å | 1.10Å | |
| CG2 | H24 | sing | 1.09Å | 1.10Å | |
| CG2 | H25 | sing | 1.09Å | 1.10Å | |
| CG2 | H26 | sing | 1.09Å | 1.10Å | |
| NAU | H27 | sing | 0.97Å | 1.00Å | |
| OAV | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | OAD | CAC | 112.8° | 117.0° |
| OAD | CAE | CAF | 109.8° | 109.5° |
| OAD | CAE | H12 | 109.4° | 109.5° |
| OAD | CAE | H13 | 109.4° | 109.5° |
| OAD | CAC | CAL | 121.3° | 119.9° |
| OAD | CAC | CAB | 118.8° | 119.9° |
| CAE | CAF | CAG | 111.5° | 109.5° |
| CAE | CAF | H10 | 109.0° | 109.5° |
| CAE | CAF | H11 | 109.0° | 109.5° |
| CAF | CAE | H12 | 109.4° | 109.5° |
| CAF | CAE | H13 | 109.4° | 109.4° |
| CAF | CAG | CAH | 112.5° | 109.5° |
| CAF | CAG | H8 | 108.7° | 109.5° |
| CAF | CAG | H9 | 108.7° | 109.5° |
| CAG | CAF | H10 | 108.9° | 109.5° |
| CAG | CAF | H11 | 109.0° | 109.5° |
| CAL | CAC | CAB | 119.9° | 120.2° |
| CAC | CAL | CAM | 120.7° | 120.0° |
| CAC | CAL | H14 | 119.7° | 120.0° |
| CAC | CAB | CAA | 119.0° | 120.1° |
| CAC | CAB | H16 | 120.5° | 119.9° |
| CAL | CAM | CAN | 119.1° | 119.9° |
| CAM | CAL | H14 | 119.7° | 120.0° |
| CAL | CAM | H15 | 120.4° | 120.1° |
| CAG | CAH | CAI | 113.7° | 109.5° |
| CAG | CAH | H6 | 108.4° | 109.4° |
| CAG | CAH | H7 | 108.4° | 109.5° |
| CAH | CAG | H8 | 108.7° | 109.5° |
| CAH | CAG | H9 | 108.7° | 109.4° |
| CAB | CAA | CAN | 121.6° | 119.9° |
| CAA | CAB | H16 | 120.5° | 119.9° |
| CAB | CAA | H17 | 119.2° | 120.1° |
| CAM | CAN | CAA | 119.7° | 119.8° |
| CAM | CAN | CAO | 121.9° | 120.1° |
| CAN | CAM | H15 | 120.4° | 120.0° |
| CAH | CAI | CAJ | 111.3° | 109.4° |
| CAH | CAI | H4 | 109.0° | 109.5° |
| CAH | CAI | H5 | 109.0° | 109.4° |
| CAI | CAH | H6 | 108.4° | 109.5° |
| CAI | CAH | H7 | 108.4° | 109.5° |
| CAA | CAN | CAO | 118.4° | 120.1° |
| CAN | CAA | H17 | 119.2° | 120.0° |
| CAN | CAO | OAP | 121.4° | 120.0° |
| CAN | CAO | N | 119.4° | 120.0° |
| CAI | CAJ | H1 | 109.5° | 109.5° |
| CAI | CAJ | H2 | 109.5° | 109.4° |
| CAI | CAJ | H3 | 109.5° | 109.4° |
| CAJ | CAI | H4 | 109.0° | 109.5° |
| CAJ | CAI | H5 | 109.0° | 109.5° |
| OAP | CAO | N | 119.2° | 120.0° |
| CAO | N | CA | 116.8° | 120.0° |
| CAO | N | H18 | 121.6° | 120.0° |
| CG2 | CB | CA | 113.3° | 109.4° |
| CG2 | CB | CG1 | 112.2° | 109.4° |
| CG2 | CB | H20 | 106.9° | 109.5° |
| CB | CG2 | H24 | 109.5° | 109.4° |
| CB | CG2 | H25 | 109.5° | 109.5° |
| CB | CG2 | H26 | 109.5° | 109.5° |
| N | CA | CB | 111.4° | 109.5° |
| N | CA | C | 108.7° | 109.5° |
| CA | N | H18 | 121.6° | 120.0° |
| N | CA | H19 | 110.8° | 109.5° |
| CA | CB | CG1 | 110.4° | 109.5° |
| CB | CA | C | 106.2° | 109.5° |
| CB | CA | H19 | 109.7° | 109.4° |
| CA | CB | H20 | 106.9° | 109.5° |
| CG1 | CB | H20 | 106.8° | 109.5° |
| CB | CG1 | H21 | 109.5° | 109.5° |
| CB | CG1 | H22 | 109.5° | 109.4° |
| CB | CG1 | H23 | 109.5° | 109.4° |
| CA | C | O | 124.3° | 120.0° |
| CA | C | NAU | 117.9° | 120.0° |
| C | CA | H19 | 109.9° | 109.4° |
| O | C | NAU | 117.7° | 120.0° |
| C | NAU | OAV | 111.5° | 120.0° |
| C | NAU | H27 | 124.2° | 120.0° |
| OAV | NAU | H27 | 124.3° | 120.0° |
| NAU | OAV | H28 | 109.5° | 114.1° |
| H1 | CAJ | H2 | 109.5° | 109.5° |
| H1 | CAJ | H3 | 109.4° | 109.5° |
| H2 | CAJ | H3 | 109.5° | 109.5° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.5° |
| H8 | CAG | H9 | 109.5° | 109.5° |
| H10 | CAF | H11 | 109.4° | 109.4° |
| H12 | CAE | H13 | 109.4° | 109.5° |
| H21 | CG1 | H22 | 109.5° | 109.5° |
| H21 | CG1 | H23 | 109.5° | 109.5° |
| H22 | CG1 | H23 | 109.4° | 109.5° |
| H24 | CG2 | H25 | 109.5° | 109.5° |
| H24 | CG2 | H26 | 109.5° | 109.5° |
| H25 | CG2 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAE | CAF | H12 | 120.1° | 120.0° |
| OAD | CAE | CAF | H13 | 120.0° | 120.0° |
| OAD | CAE | CAF | CAG | 171.8° | 180.0° |
| CAE | OAD | CAC | CAL | 149.8° | 180.0° |
| CAE | OAD | CAC | CAB | 30.7° | 0.3° |
| OAD | CAE | CAF | H10 | 67.9° | 60.0° |
| OAD | CAE | CAF | H11 | 51.4° | 60.0° |
| OAD | CAE | H12 | H13 | 119.8° | 120.0° |
| CAC | OAD | CAE | CAF | 120.2° | 180.0° |
| OAD | CAC | CAL | CAB | 179.5° | 179.7° |
| OAD | CAC | CAL | CAM | 179.7° | 180.0° |
| OAD | CAC | CAB | CAA | 179.5° | 180.0° |
| CAC | OAD | CAE | H12 | 0.1° | 60.0° |
| CAC | OAD | CAE | H13 | 119.8° | 60.0° |
| OAD | CAC | CAL | H14 | 0.3° | 0.1° |
| OAD | CAC | CAB | H16 | 0.5° | 0.0° |
| CAE | CAF | CAG | H10 | 120.3° | 120.0° |
| CAE | CAF | CAG | H11 | 120.3° | 120.0° |
| CAE | CAF | CAG | CAH | 138.3° | 180.0° |
| CAE | CAF | CAG | H8 | 17.8° | 60.0° |
| CAE | CAF | CAG | H9 | 101.3° | 60.0° |
| CAE | CAF | H10 | H11 | 119.1° | 120.0° |
| CAF | CAE | H12 | H13 | 119.8° | 120.0° |
| CAF | CAG | CAH | H8 | 120.5° | 120.0° |
| CAF | CAG | CAH | H9 | 120.5° | 120.0° |
| CAF | CAG | CAH | CAI | 179.8° | 180.0° |
| CAF | CAG | CAH | H6 | 59.2° | 60.0° |
| CAF | CAG | CAH | H7 | 59.6° | 60.0° |
| CAF | CAG | H8 | H9 | 118.6° | 120.0° |
| CAG | CAF | H10 | H11 | 119.0° | 120.0° |
| CAG | CAF | CAE | H12 | 51.7° | 60.0° |
| CAG | CAF | CAE | H13 | 68.2° | 60.0° |
| CAC | CAL | CAM | H14 | 180.0° | 179.9° |
| CAL | CAC | CAB | CAA | 0.1° | 0.3° |
| CAC | CAL | CAM | CAN | 0.2° | 0.1° |
| CAC | CAL | CAM | H15 | 179.9° | 180.0° |
| CAL | CAC | CAB | H16 | 179.9° | 179.7° |
| CAB | CAC | CAL | CAM | 0.2° | 0.3° |
| CAC | CAB | CAA | H16 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAN | 0.4° | 0.0° |
| CAB | CAC | CAL | H14 | 179.8° | 179.8° |
| CAC | CAB | CAA | H17 | 179.6° | 179.9° |
| CAL | CAM | CAN | H15 | 180.0° | 180.0° |
| CAL | CAM | CAN | CAA | 0.1° | 0.2° |
| CAL | CAM | CAN | CAO | 179.0° | 180.0° |
| CAG | CAH | CAI | H6 | 120.6° | 120.0° |
| CAG | CAH | CAI | H7 | 120.6° | 120.0° |
| CAG | CAH | CAI | CAJ | 169.0° | 180.0° |
| CAG | CAH | CAI | H4 | 70.7° | 60.0° |
| CAG | CAH | CAI | H5 | 48.7° | 60.1° |
| CAG | CAH | H6 | H7 | 118.1° | 120.0° |
| CAH | CAG | H8 | H9 | 118.6° | 120.0° |
| CAH | CAG | CAF | H10 | 101.4° | 60.0° |
| CAH | CAG | CAF | H11 | 17.9° | 60.0° |
| CAB | CAA | CAN | CAM | 0.4° | 0.3° |
| CAB | CAA | CAN | H17 | 180.0° | 180.0° |
| CAB | CAA | CAN | CAO | 178.8° | 180.0° |
| CAM | CAN | CAA | CAO | 179.2° | 179.7° |
| CAM | CAN | CAO | OAP | 17.7° | 0.0° |
| CAM | CAN | CAO | N | 164.0° | 180.0° |
| CAN | CAM | CAL | H14 | 179.9° | 180.0° |
| CAM | CAN | CAA | H17 | 179.6° | 179.7° |
| CAH | CAI | CAJ | H4 | 120.3° | 120.0° |
| CAH | CAI | CAJ | H5 | 120.3° | 119.9° |
| CAH | CAI | CAJ | H1 | 180.0° | 60.0° |
| CAH | CAI | CAJ | H2 | 60.0° | 60.0° |
| CAH | CAI | CAJ | H3 | 60.0° | 180.0° |
| CAH | CAI | H4 | H5 | 119.2° | 120.0° |
| CAI | CAH | H6 | H7 | 118.0° | 120.1° |
| CAI | CAH | CAG | H8 | 59.7° | 60.0° |
| CAI | CAH | CAG | H9 | 59.4° | 60.0° |
| CAA | CAN | CAO | OAP | 161.4° | 179.7° |
| CAA | CAN | CAO | N | 16.9° | 0.3° |
| CAA | CAN | CAM | H15 | 179.8° | 179.8° |
| CAN | CAA | CAB | H16 | 179.6° | 180.0° |
| CAN | CAO | OAP | N | 178.3° | 180.0° |
| CAN | CAO | N | CA | 179.6° | 180.0° |
| CAO | CAN | CAM | H15 | 1.0° | 0.0° |
| CAO | CAN | CAA | H17 | 1.3° | 0.1° |
| CAN | CAO | N | H18 | 0.4° | 0.0° |
| CAI | CAJ | H1 | H2 | 120.0° | 120.0° |
| CAI | CAJ | H1 | H3 | 120.0° | 119.9° |
| CAI | CAJ | H2 | H3 | 120.0° | 119.9° |
| CAJ | CAI | H4 | H5 | 119.2° | 120.0° |
| CAJ | CAI | CAH | H6 | 48.3° | 60.1° |
| CAJ | CAI | CAH | H7 | 70.4° | 60.0° |
| OAP | CAO | N | CA | 1.3° | 0.0° |
| OAP | CAO | N | H18 | 178.7° | 180.0° |
| CAO | N | CA | H18 | 180.0° | 180.0° |
| CAO | N | CA | CB | 143.4° | 85.0° |
| CAO | N | CA | C | 99.9° | 155.0° |
| CAO | N | CA | H19 | 20.9° | 35.0° |
| CG2 | CB | CA | N | 56.8° | 54.4° |
| CG2 | CB | CA | CG1 | 126.8° | 119.9° |
| CG2 | CB | CA | H20 | 117.5° | 120.0° |
| CG2 | CB | CG1 | H20 | 116.8° | 120.0° |
| CG2 | CB | CA | C | 175.0° | 65.6° |
| CG2 | CB | CA | H19 | 66.3° | 174.5° |
| CG2 | CB | CG1 | H21 | 180.0° | 60.0° |
| CG2 | CB | CG1 | H22 | 60.0° | 60.0° |
| CG2 | CB | CG1 | H23 | 60.0° | 180.0° |
| CB | CG2 | H24 | H25 | 120.0° | 120.0° |
| CB | CG2 | H24 | H26 | 120.0° | 120.0° |
| CB | CG2 | H25 | H26 | 120.0° | 120.0° |
| N | CA | CB | C | 118.2° | 120.0° |
| N | CA | CB | H19 | 123.1° | 120.0° |
| N | CA | CB | CG1 | 70.0° | 65.5° |
| N | CA | C | H19 | 121.4° | 120.0° |
| N | CA | C | O | 0.0° | 22.8° |
| N | CA | C | NAU | 178.5° | 157.3° |
| N | CA | CB | H20 | 174.2° | 174.5° |
| CA | CB | CG1 | H20 | 115.9° | 120.1° |
| CB | CA | C | H19 | 118.6° | 119.9° |
| CB | CA | C | O | 119.9° | 97.3° |
| CB | CA | C | NAU | 58.5° | 82.7° |
| CB | CA | N | H18 | 36.6° | 95.0° |
| CA | CB | CG1 | H21 | 52.7° | 59.9° |
| CA | CB | CG1 | H22 | 172.7° | 180.0° |
| CA | CB | CG1 | H23 | 67.4° | 60.0° |
| CA | CB | CG2 | H24 | 180.0° | 62.0° |
| CA | CB | CG2 | H25 | 60.0° | 178.0° |
| CA | CB | CG2 | H26 | 60.0° | 58.0° |
| CG1 | CB | CA | C | 48.2° | 174.5° |
| CG1 | CB | CA | H19 | 167.0° | 54.5° |
| CB | CG1 | H21 | H22 | 120.0° | 120.0° |
| CB | CG1 | H21 | H23 | 120.0° | 120.0° |
| CB | CG1 | H22 | H23 | 120.0° | 119.9° |
| CG1 | CB | CG2 | H24 | 54.2° | 178.0° |
| CG1 | CB | CG2 | H25 | 174.3° | 58.0° |
| CG1 | CB | CG2 | H26 | 65.8° | 62.0° |
| CA | C | O | NAU | 178.5° | 180.0° |
| CA | C | NAU | OAV | 178.7° | 175.2° |
| C | CA | N | H18 | 80.1° | 25.0° |
| C | CA | CB | H20 | 67.6° | 54.4° |
| CA | C | NAU | H27 | 1.3° | 4.9° |
| O | C | NAU | OAV | 0.1° | 4.8° |
| O | C | CA | H19 | 121.5° | 142.8° |
| O | C | NAU | H27 | 179.9° | 175.2° |
| C | NAU | OAV | H27 | 180.0° | 179.9° |
| NAU | C | CA | H19 | 60.1° | 37.2° |
| C | NAU | OAV | H28 | 0.1° | 180.0° |
| H1 | CAJ | H2 | H3 | 120.0° | 120.1° |
| H1 | CAJ | CAI | H4 | 59.7° | 60.0° |
| H1 | CAJ | CAI | H5 | 59.8° | 180.0° |
| H2 | CAJ | CAI | H4 | 179.7° | 180.0° |
| H2 | CAJ | CAI | H5 | 60.3° | 59.9° |
| H3 | CAJ | CAI | H4 | 60.3° | 60.0° |
| H3 | CAJ | CAI | H5 | 179.7° | 60.0° |
| H4 | CAI | CAH | H6 | 168.7° | 179.9° |
| H4 | CAI | CAH | H7 | 49.9° | 60.0° |
| H5 | CAI | CAH | H6 | 71.9° | 59.9° |
| H5 | CAI | CAH | H7 | 169.4° | 180.0° |
| H6 | CAH | CAG | H8 | 179.7° | 180.0° |
| H6 | CAH | CAG | H9 | 61.3° | 60.0° |
| H7 | CAH | CAG | H8 | 60.9° | 60.0° |
| H7 | CAH | CAG | H9 | 180.0° | 180.0° |
| H8 | CAG | CAF | H10 | 138.1° | 180.0° |
| H8 | CAG | CAF | H11 | 102.5° | 60.1° |
| H9 | CAG | CAF | H10 | 19.0° | 60.0° |
| H9 | CAG | CAF | H11 | 138.4° | 179.9° |
| H10 | CAF | CAE | H12 | 172.0° | 180.0° |
| H10 | CAF | CAE | H13 | 52.1° | 60.0° |
| H11 | CAF | CAE | H12 | 68.6° | 60.0° |
| H11 | CAF | CAE | H13 | 171.5° | 180.0° |
| H14 | CAL | CAM | H15 | 0.1° | 0.0° |
| H16 | CAB | CAA | H17 | 0.4° | 0.0° |
| H18 | N | CA | H19 | 159.1° | 145.0° |
| H19 | CA | CB | H20 | 51.2° | 65.5° |
| H20 | CB | CG1 | H21 | 63.2° | 180.0° |
| H20 | CB | CG1 | H22 | 56.8° | 60.0° |
| H20 | CB | CG1 | H23 | 176.8° | 60.0° |
| H20 | CB | CG2 | H24 | 62.5° | 58.0° |
| H20 | CB | CG2 | H25 | 57.5° | 61.9° |
| H20 | CB | CG2 | H26 | 177.5° | 178.1° |
| H21 | CG1 | H22 | H23 | 120.0° | 120.0° |
| H24 | CG2 | H25 | H26 | 120.0° | 120.0° |
| H27 | NAU | OAV | H28 | 179.9° | 0.0° |
