XQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAH | sing | 1.36Å | 1.36Å | |
| CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.51Å | 1.52Å | |
| CAC | CAB | sing | 1.53Å | 1.52Å | |
| CAD | CAB | sing | 1.53Å | 1.53Å | |
| CAA | CAB | sing | 1.53Å | 1.53Å | |
| CAB | NAL | sing | 1.47Å | 1.45Å | |
| NAL | CAM | sing | 1.47Å | 1.45Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| OAV | CAU | sing | 1.36Å | 1.36Å | |
| CAW | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAP | sing | 1.51Å | 1.48Å | |
| CAN | OAO | sing | 1.43Å | 1.43Å | |
| CAU | CAS | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | OAT | sing | 1.36Å | 1.36Å | |
| CAS | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.08Å | 1.08Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAW | H18 | sing | 1.08Å | 1.08Å | |
| NAL | H19 | sing | 1.01Å | 1.00Å | |
| OAI | H21 | sing | 0.97Å | 0.95Å | |
| OAO | H22 | sing | 0.97Å | 0.95Å | |
| OAT | H23 | sing | 0.97Å | 0.95Å | |
| OAV | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAH | CAG | 120.1° | 120.0° |
| OAI | CAH | CAJ | 120.0° | 120.1° |
| CAH | OAI | H21 | 109.5° | 114.0° |
| CAG | CAH | CAJ | 119.9° | 119.9° |
| CAH | CAG | CAF | 120.0° | 119.9° |
| CAH | CAG | H10 | 120.0° | 120.0° |
| CAH | CAJ | CAK | 120.1° | 120.0° |
| CAH | CAJ | H11 | 119.9° | 120.1° |
| CAG | CAF | CAE | 120.4° | 120.1° |
| CAG | CAF | H9 | 119.8° | 119.9° |
| CAF | CAG | H10 | 120.0° | 120.1° |
| CAJ | CAK | CAE | 120.3° | 120.0° |
| CAK | CAJ | H11 | 120.0° | 120.0° |
| CAJ | CAK | H12 | 119.9° | 120.0° |
| CAF | CAE | CAK | 119.4° | 120.1° |
| CAF | CAE | CAD | 121.1° | 120.0° |
| CAE | CAF | H9 | 119.8° | 120.0° |
| CAK | CAE | CAD | 119.5° | 119.9° |
| CAE | CAK | H12 | 119.8° | 119.9° |
| CAE | CAD | CAB | 113.6° | 109.4° |
| CAE | CAD | H7 | 108.5° | 109.5° |
| CAE | CAD | H8 | 108.4° | 109.5° |
| CAC | CAB | CAD | 111.2° | 109.5° |
| CAC | CAB | CAA | 110.3° | 109.4° |
| CAC | CAB | NAL | 107.5° | 109.5° |
| CAB | CAC | H4 | 109.5° | 109.5° |
| CAB | CAC | H5 | 109.5° | 109.5° |
| CAB | CAC | H6 | 109.4° | 109.5° |
| CAD | CAB | CAA | 111.6° | 109.5° |
| CAD | CAB | NAL | 108.7° | 109.5° |
| CAB | CAD | H7 | 108.4° | 109.4° |
| CAB | CAD | H8 | 108.5° | 109.4° |
| CAA | CAB | NAL | 107.3° | 109.5° |
| CAB | CAA | H1 | 109.5° | 109.4° |
| CAB | CAA | H2 | 109.5° | 109.4° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAB | NAL | CAM | 118.5° | 111.0° |
| CAB | NAL | H19 | 107.2° | 111.0° |
| NAL | CAM | CAN | 110.8° | 109.4° |
| NAL | CAM | H13 | 109.1° | 109.5° |
| NAL | CAM | H14 | 109.1° | 109.4° |
| CAM | NAL | H19 | 107.2° | 111.0° |
| CAM | CAN | CAP | 108.2° | 109.4° |
| CAM | CAN | OAO | 110.0° | 109.5° |
| CAN | CAM | H13 | 109.1° | 109.5° |
| CAN | CAM | H14 | 109.1° | 109.5° |
| CAM | CAN | H15 | 108.4° | 109.5° |
| OAV | CAU | CAW | 120.0° | 120.1° |
| OAV | CAU | CAS | 120.1° | 120.0° |
| CAU | OAV | H24 | 109.5° | 114.0° |
| CAU | CAW | CAP | 120.3° | 120.0° |
| CAW | CAU | CAS | 120.0° | 119.9° |
| CAU | CAW | H18 | 119.8° | 120.0° |
| CAW | CAP | CAN | 119.2° | 119.9° |
| CAW | CAP | CAQ | 119.9° | 120.1° |
| CAP | CAW | H18 | 119.9° | 120.0° |
| CAP | CAN | OAO | 111.6° | 109.5° |
| CAN | CAP | CAQ | 120.9° | 119.9° |
| CAP | CAN | H15 | 108.9° | 109.5° |
| OAO | CAN | H15 | 109.6° | 109.5° |
| CAN | OAO | H22 | 109.5° | 114.0° |
| CAU | CAS | OAT | 119.8° | 120.1° |
| CAU | CAS | CAR | 119.9° | 119.8° |
| CAP | CAQ | CAR | 119.8° | 120.2° |
| CAP | CAQ | H16 | 120.1° | 119.9° |
| OAT | CAS | CAR | 120.2° | 120.1° |
| CAS | OAT | H23 | 109.5° | 113.9° |
| CAS | CAR | CAQ | 120.2° | 120.0° |
| CAS | CAR | H17 | 119.9° | 120.0° |
| CAR | CAQ | H16 | 120.1° | 119.9° |
| CAQ | CAR | H17 | 119.9° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAC | H5 | 109.4° | 109.4° |
| H4 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H7 | CAD | H8 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAH | CAG | CAJ | 180.0° | 180.0° |
| OAI | CAH | CAG | CAF | 179.9° | 180.0° |
| OAI | CAH | CAJ | CAK | 179.9° | 179.7° |
| OAI | CAH | CAG | H10 | 0.1° | 0.0° |
| OAI | CAH | CAJ | H11 | 0.2° | 0.0° |
| CAH | CAG | CAF | H10 | 180.0° | 180.0° |
| CAG | CAH | CAJ | CAK | 0.2° | 0.3° |
| CAH | CAG | CAF | CAE | 0.7° | 0.1° |
| CAH | CAG | CAF | H9 | 179.3° | 180.0° |
| CAG | CAH | CAJ | H11 | 179.8° | 180.0° |
| CAG | CAH | OAI | H21 | 180.0° | 90.0° |
| CAJ | CAH | CAG | CAF | 0.1° | 0.0° |
| CAH | CAJ | CAK | H11 | 180.0° | 179.7° |
| CAH | CAJ | CAK | CAE | 0.8° | 0.7° |
| CAJ | CAH | CAG | H10 | 179.9° | 180.0° |
| CAH | CAJ | CAK | H12 | 179.3° | 180.0° |
| CAJ | CAH | OAI | H21 | 0.1° | 90.0° |
| CAG | CAF | CAE | H9 | 180.0° | 179.9° |
| CAG | CAF | CAE | CAK | 1.2° | 0.4° |
| CAG | CAF | CAE | CAD | 179.6° | 180.0° |
| CAJ | CAK | CAE | CAF | 1.3° | 0.7° |
| CAJ | CAK | CAE | H12 | 180.0° | 179.3° |
| CAJ | CAK | CAE | CAD | 179.6° | 179.8° |
| CAF | CAE | CAK | CAD | 178.4° | 179.6° |
| CAF | CAE | CAD | CAB | 73.2° | 90.1° |
| CAF | CAE | CAD | H7 | 47.4° | 29.9° |
| CAF | CAE | CAD | H8 | 166.2° | 149.9° |
| CAE | CAF | CAG | H10 | 179.3° | 179.9° |
| CAF | CAE | CAK | H12 | 178.7° | 180.0° |
| CAK | CAE | CAD | CAB | 108.5° | 90.4° |
| CAK | CAE | CAD | H7 | 130.9° | 149.7° |
| CAK | CAE | CAD | H8 | 12.1° | 29.6° |
| CAK | CAE | CAF | H9 | 178.8° | 179.7° |
| CAE | CAK | CAJ | H11 | 179.2° | 179.7° |
| CAE | CAD | CAB | CAC | 40.0° | 60.0° |
| CAE | CAD | CAB | H7 | 120.6° | 120.0° |
| CAE | CAD | CAB | H8 | 120.6° | 120.0° |
| CAE | CAD | CAB | CAA | 83.6° | 60.0° |
| CAE | CAD | CAB | NAL | 158.2° | 180.0° |
| CAE | CAD | H7 | H8 | 118.1° | 120.1° |
| CAD | CAE | CAF | H9 | 0.4° | 0.1° |
| CAD | CAE | CAK | H12 | 0.4° | 0.4° |
| CAC | CAB | CAD | CAA | 123.6° | 119.9° |
| CAC | CAB | CAD | NAL | 118.2° | 120.1° |
| CAC | CAB | CAA | NAL | 116.9° | 120.0° |
| CAC | CAB | NAL | CAM | 59.1° | 59.9° |
| CAC | CAB | CAA | H1 | 180.0° | 180.0° |
| CAC | CAB | CAA | H2 | 60.0° | 60.0° |
| CAC | CAB | CAA | H3 | 60.0° | 60.0° |
| CAB | CAC | H4 | H5 | 120.0° | 120.0° |
| CAB | CAC | H4 | H6 | 120.0° | 120.1° |
| CAB | CAC | H5 | H6 | 120.0° | 120.1° |
| CAC | CAB | CAD | H7 | 160.7° | 180.0° |
| CAC | CAB | CAD | H8 | 80.6° | 60.1° |
| CAC | CAB | NAL | H19 | 179.6° | 64.0° |
| CAD | CAB | CAA | NAL | 119.0° | 120.0° |
| CAD | CAB | NAL | CAM | 179.6° | 180.0° |
| CAD | CAB | CAA | H1 | 55.9° | 60.0° |
| CAD | CAB | CAA | H2 | 175.9° | 60.0° |
| CAD | CAB | CAA | H3 | 64.2° | 180.0° |
| CAD | CAB | CAC | H4 | 180.0° | 59.9° |
| CAD | CAB | CAC | H5 | 60.0° | 60.0° |
| CAD | CAB | CAC | H6 | 60.0° | 180.0° |
| CAB | CAD | H7 | H8 | 118.1° | 119.9° |
| CAD | CAB | NAL | H19 | 59.1° | 56.0° |
| CAA | CAB | NAL | CAM | 59.6° | 60.0° |
| CAB | CAA | H1 | H2 | 120.0° | 119.9° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | CAC | H4 | 55.7° | 60.0° |
| CAA | CAB | CAC | H5 | 175.6° | 180.0° |
| CAA | CAB | CAC | H6 | 64.3° | 60.0° |
| CAA | CAB | CAD | H7 | 37.0° | 60.0° |
| CAA | CAB | CAD | H8 | 155.8° | 180.0° |
| CAA | CAB | NAL | H19 | 61.7° | 176.0° |
| CAB | NAL | CAM | H19 | 121.2° | 123.9° |
| CAB | NAL | CAM | CAN | 162.4° | 180.0° |
| NAL | CAB | CAA | H1 | 63.1° | 60.0° |
| NAL | CAB | CAA | H2 | 56.9° | 180.0° |
| NAL | CAB | CAA | H3 | 176.8° | 60.0° |
| NAL | CAB | CAC | H4 | 61.1° | 180.0° |
| NAL | CAB | CAC | H5 | 58.9° | 60.0° |
| NAL | CAB | CAC | H6 | 178.9° | 60.0° |
| NAL | CAB | CAD | H7 | 81.2° | 60.0° |
| NAL | CAB | CAD | H8 | 37.6° | 60.0° |
| CAB | NAL | CAM | H13 | 42.2° | 60.0° |
| CAB | NAL | CAM | H14 | 77.4° | 60.0° |
| NAL | CAM | CAN | H13 | 120.2° | 120.0° |
| NAL | CAM | CAN | H14 | 120.2° | 120.0° |
| NAL | CAM | CAN | CAP | 180.0° | 180.0° |
| NAL | CAM | CAN | OAO | 57.8° | 60.0° |
| NAL | CAM | H13 | H14 | 119.4° | 120.0° |
| NAL | CAM | CAN | H15 | 62.0° | 60.0° |
| CAM | CAN | CAP | CAW | 44.4° | 95.3° |
| CAM | CAN | CAP | OAO | 121.2° | 120.0° |
| CAM | CAN | CAP | H15 | 117.7° | 120.0° |
| CAM | CAN | OAO | H15 | 119.1° | 120.0° |
| CAM | CAN | CAP | CAQ | 136.1° | 85.0° |
| CAN | CAM | H13 | H14 | 119.4° | 120.1° |
| CAN | CAM | NAL | H19 | 76.4° | 56.1° |
| CAM | CAN | OAO | H22 | 180.0° | 60.0° |
| OAV | CAU | CAW | CAS | 180.0° | 179.9° |
| OAV | CAU | CAW | CAP | 179.9° | 179.7° |
| OAV | CAU | CAS | OAT | 0.0° | 0.1° |
| OAV | CAU | CAS | CAR | 180.0° | 179.9° |
| OAV | CAU | CAW | H18 | 0.1° | 0.1° |
| CAU | CAW | CAP | H18 | 180.0° | 179.6° |
| CAU | CAW | CAP | CAN | 179.9° | 179.8° |
| CAU | CAW | CAP | CAQ | 0.4° | 0.5° |
| CAW | CAU | CAS | OAT | 180.0° | 179.8° |
| CAW | CAU | CAS | CAR | 0.0° | 0.2° |
| CAW | CAU | OAV | H24 | 180.0° | 89.9° |
| CAW | CAP | CAN | CAQ | 179.5° | 179.7° |
| CAW | CAP | CAN | OAO | 165.6° | 144.8° |
| CAP | CAW | CAU | CAS | 0.1° | 0.4° |
| CAW | CAP | CAQ | CAR | 0.5° | 0.3° |
| CAW | CAP | CAN | H15 | 73.2° | 24.7° |
| CAW | CAP | CAQ | H16 | 179.5° | 179.8° |
| CAP | CAN | OAO | H15 | 120.7° | 120.1° |
| CAN | CAP | CAQ | CAR | 180.0° | 180.0° |
| CAP | CAN | CAM | H13 | 59.8° | 60.0° |
| CAP | CAN | CAM | H14 | 59.8° | 60.0° |
| CAN | CAP | CAQ | H16 | 0.0° | 0.0° |
| CAN | CAP | CAW | H18 | 0.1° | 0.2° |
| CAP | CAN | OAO | H22 | 59.9° | 60.0° |
| OAO | CAN | CAP | CAQ | 14.9° | 35.0° |
| OAO | CAN | CAM | H13 | 178.0° | 59.9° |
| OAO | CAN | CAM | H14 | 62.4° | 180.0° |
| CAU | CAS | OAT | CAR | 180.0° | 180.0° |
| CAU | CAS | CAR | CAQ | 0.1° | 0.0° |
| CAU | CAS | CAR | H17 | 179.9° | 180.0° |
| CAS | CAU | CAW | H18 | 179.9° | 180.0° |
| CAU | CAS | OAT | H23 | 180.0° | 90.0° |
| CAS | CAU | OAV | H24 | 0.0° | 90.0° |
| CAP | CAQ | CAR | CAS | 0.4° | 0.0° |
| CAP | CAQ | CAR | H16 | 180.0° | 180.0° |
| CAQ | CAP | CAN | H15 | 106.3° | 155.0° |
| CAP | CAQ | CAR | H17 | 179.6° | 180.0° |
| CAQ | CAP | CAW | H18 | 179.6° | 180.0° |
| OAT | CAS | CAR | CAQ | 179.9° | 180.0° |
| OAT | CAS | CAR | H17 | 0.1° | 0.0° |
| CAS | CAR | CAQ | H17 | 180.0° | 180.0° |
| CAS | CAR | CAQ | H16 | 179.6° | 180.0° |
| CAR | CAS | OAT | H23 | 0.0° | 90.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | H5 | H6 | 120.0° | 119.9° |
| H9 | CAF | CAG | H10 | 0.7° | 0.0° |
| H11 | CAJ | CAK | H12 | 0.8° | 0.3° |
| H13 | CAM | CAN | H15 | 58.2° | 180.0° |
| H13 | CAM | NAL | H19 | 163.4° | 63.9° |
| H14 | CAM | CAN | H15 | 177.8° | 60.0° |
| H14 | CAM | NAL | H19 | 43.9° | 176.1° |
| H15 | CAN | OAO | H22 | 60.9° | 180.0° |
| H16 | CAQ | CAR | H17 | 0.4° | 0.0° |
