NNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAH | sing | 1.53Å | 1.54Å | |
| OAB | CAR | doub | 1.22Å | 1.23Å | |
| CAF | CAD | doub | 1.37Å | 1.38Å | Aromatic |
| CAF | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAI | sing | 1.53Å | 1.51Å | |
| CAD | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | CAT | sing | 1.47Å | 1.37Å | |
| CAR | CAG | sing | 1.41Å | 1.39Å | |
| CAT | CAS | doub | 1.41Å | 1.37Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.50Å | |
| CAJ | CAK | sing | 1.53Å | 1.51Å | |
| CAG | CAQ | doub | 1.35Å | 1.37Å | |
| CAK | CAL | sing | 1.53Å | 1.50Å | |
| CAS | CAE | sing | 1.39Å | 1.38Å | Aromatic |
| CAS | NAP | sing | 1.38Å | 1.39Å | |
| CAQ | NAP | sing | 1.35Å | 1.38Å | |
| CAQ | CAO | sing | 1.51Å | 1.50Å | |
| CAL | CAM | sing | 1.53Å | 1.52Å | |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAN | CAM | sing | 1.53Å | 1.54Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAG | H20 | sing | 1.08Å | 1.08Å | |
| CAF | H21 | sing | 1.08Å | 1.08Å | |
| CAD | H22 | sing | 1.08Å | 1.08Å | |
| CAC | H23 | sing | 1.08Å | 1.08Å | |
| CAE | H24 | sing | 1.08Å | 1.08Å | |
| NAP | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAH | CAI | 109.7° | 109.4° |
| CAH | CAA | H1 | 109.5° | 109.4° |
| CAH | CAA | H2 | 109.5° | 109.5° |
| CAH | CAA | H3 | 109.5° | 109.5° |
| CAA | CAH | H4 | 109.4° | 109.5° |
| CAA | CAH | H5 | 109.4° | 109.5° |
| OAB | CAR | CAT | 117.5° | 121.2° |
| OAB | CAR | CAG | 122.2° | 121.0° |
| CAD | CAF | CAT | 118.8° | 119.6° |
| CAF | CAD | CAC | 119.9° | 120.6° |
| CAD | CAF | H21 | 120.6° | 120.1° |
| CAF | CAD | H22 | 120.0° | 119.7° |
| CAF | CAT | CAR | 118.4° | 121.5° |
| CAF | CAT | CAS | 122.0° | 120.1° |
| CAT | CAF | H21 | 120.6° | 120.2° |
| CAH | CAI | CAJ | 108.0° | 109.4° |
| CAI | CAH | H4 | 109.4° | 109.5° |
| CAI | CAH | H5 | 109.4° | 109.4° |
| CAH | CAI | H6 | 109.8° | 109.5° |
| CAH | CAI | H7 | 109.8° | 109.5° |
| CAD | CAC | CAE | 120.2° | 120.7° |
| CAC | CAD | H22 | 120.1° | 119.7° |
| CAD | CAC | H23 | 119.9° | 119.7° |
| CAT | CAR | CAG | 120.4° | 117.8° |
| CAR | CAT | CAS | 119.6° | 118.4° |
| CAR | CAG | CAQ | 119.7° | 120.1° |
| CAR | CAG | H20 | 120.2° | 120.0° |
| CAT | CAS | CAE | 119.1° | 119.3° |
| CAT | CAS | NAP | 121.0° | 119.6° |
| CAC | CAE | CAS | 120.0° | 119.7° |
| CAE | CAC | H23 | 119.9° | 119.6° |
| CAC | CAE | H24 | 120.0° | 120.2° |
| CAI | CAJ | CAK | 109.2° | 109.5° |
| CAJ | CAI | H6 | 109.8° | 109.4° |
| CAJ | CAI | H7 | 109.8° | 109.4° |
| CAI | CAJ | H8 | 109.5° | 109.4° |
| CAI | CAJ | H9 | 109.5° | 109.5° |
| CAJ | CAK | CAL | 108.9° | 109.5° |
| CAK | CAJ | H8 | 109.5° | 109.5° |
| CAK | CAJ | H9 | 109.5° | 109.5° |
| CAJ | CAK | H10 | 109.6° | 109.5° |
| CAJ | CAK | H11 | 109.6° | 109.5° |
| CAG | CAQ | NAP | 120.4° | 122.5° |
| CAG | CAQ | CAO | 119.4° | 118.8° |
| CAQ | CAG | H20 | 120.2° | 119.9° |
| CAK | CAL | CAM | 109.2° | 109.5° |
| CAL | CAK | H10 | 109.6° | 109.4° |
| CAL | CAK | H11 | 109.6° | 109.4° |
| CAK | CAL | H12 | 109.6° | 109.5° |
| CAK | CAL | H13 | 109.6° | 109.4° |
| CAE | CAS | NAP | 120.0° | 121.2° |
| CAS | CAE | H24 | 120.0° | 120.1° |
| CAS | NAP | CAQ | 119.0° | 121.6° |
| CAS | NAP | H25 | 120.5° | 119.2° |
| NAP | CAQ | CAO | 120.2° | 118.7° |
| CAQ | NAP | H25 | 120.5° | 119.2° |
| CAQ | CAO | CAN | 106.2° | 109.4° |
| CAQ | CAO | H18 | 110.3° | 109.5° |
| CAQ | CAO | H19 | 110.3° | 109.5° |
| CAL | CAM | CAN | 111.8° | 109.5° |
| CAM | CAL | H12 | 109.5° | 109.6° |
| CAM | CAL | H13 | 109.5° | 109.5° |
| CAL | CAM | H14 | 108.9° | 109.5° |
| CAL | CAM | H15 | 108.9° | 109.4° |
| CAO | CAN | CAM | 115.4° | 109.4° |
| CAO | CAN | H16 | 108.0° | 109.5° |
| CAO | CAN | H17 | 108.0° | 109.5° |
| CAN | CAO | H18 | 110.3° | 109.5° |
| CAN | CAO | H19 | 110.3° | 109.5° |
| CAN | CAM | H14 | 108.9° | 109.5° |
| CAN | CAM | H15 | 108.9° | 109.5° |
| CAM | CAN | H16 | 108.0° | 109.5° |
| CAM | CAN | H17 | 108.0° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAH | H5 | 109.5° | 109.5° |
| H6 | CAI | H7 | 109.5° | 109.5° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H12 | CAL | H13 | 109.5° | 109.4° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H16 | CAN | H17 | 109.5° | 109.5° |
| H18 | CAO | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAH | CAI | H4 | 120.0° | 120.0° |
| CAA | CAH | CAI | H5 | 120.0° | 120.0° |
| CAA | CAH | CAI | CAJ | 162.4° | 180.0° |
| CAH | CAA | H1 | H2 | 120.0° | 120.0° |
| CAH | CAA | H1 | H3 | 120.0° | 120.0° |
| CAH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAH | H4 | H5 | 119.9° | 120.0° |
| CAA | CAH | CAI | H6 | 42.7° | 60.0° |
| CAA | CAH | CAI | H7 | 77.8° | 60.0° |
| OAB | CAR | CAT | CAF | 0.2° | 0.0° |
| OAB | CAR | CAT | CAG | 179.9° | 180.0° |
| OAB | CAR | CAT | CAS | 179.9° | 179.9° |
| OAB | CAR | CAG | CAQ | 179.4° | 180.0° |
| OAB | CAR | CAG | H20 | 0.6° | 0.0° |
| CAD | CAF | CAT | H21 | 180.0° | 180.0° |
| CAF | CAD | CAC | H22 | 180.0° | 179.9° |
| CAD | CAF | CAT | CAR | 179.8° | 180.0° |
| CAD | CAF | CAT | CAS | 0.1° | 0.1° |
| CAF | CAD | CAC | CAE | 0.5° | 0.1° |
| CAF | CAD | CAC | H23 | 179.5° | 180.0° |
| CAT | CAF | CAD | CAC | 0.2° | 0.1° |
| CAF | CAT | CAR | CAS | 179.9° | 179.9° |
| CAF | CAT | CAR | CAG | 179.8° | 180.0° |
| CAF | CAT | CAS | CAE | 0.3° | 0.1° |
| CAF | CAT | CAS | NAP | 179.8° | 180.0° |
| CAT | CAF | CAD | H22 | 179.7° | 180.0° |
| CAH | CAI | CAJ | H6 | 119.8° | 120.0° |
| CAH | CAI | CAJ | H7 | 119.8° | 120.0° |
| CAH | CAI | CAJ | CAK | 132.4° | 180.0° |
| CAI | CAH | CAA | H1 | 180.0° | 60.0° |
| CAI | CAH | CAA | H2 | 60.0° | 180.0° |
| CAI | CAH | CAA | H3 | 60.0° | 60.0° |
| CAI | CAH | H4 | H5 | 119.9° | 120.0° |
| CAH | CAI | H6 | H7 | 120.7° | 120.1° |
| CAH | CAI | CAJ | H8 | 107.7° | 60.0° |
| CAH | CAI | CAJ | H9 | 12.4° | 60.0° |
| CAD | CAC | CAE | H23 | 180.0° | 179.9° |
| CAD | CAC | CAE | CAS | 0.7° | 0.1° |
| CAC | CAD | CAF | H21 | 179.8° | 180.0° |
| CAD | CAC | CAE | H24 | 179.2° | 180.0° |
| CAT | CAR | CAG | CAQ | 0.7° | 0.0° |
| CAR | CAT | CAS | CAE | 179.6° | 180.0° |
| CAR | CAT | CAS | NAP | 0.1° | 0.1° |
| CAT | CAR | CAG | H20 | 179.4° | 180.0° |
| CAR | CAT | CAF | H21 | 0.2° | 0.1° |
| CAG | CAR | CAT | CAS | 0.1° | 0.1° |
| CAR | CAG | CAQ | H20 | 180.0° | 180.0° |
| CAR | CAG | CAQ | NAP | 1.3° | 0.0° |
| CAR | CAG | CAQ | CAO | 178.9° | 179.7° |
| CAT | CAS | CAE | CAC | 0.6° | 0.1° |
| CAT | CAS | CAE | NAP | 179.5° | 180.0° |
| CAT | CAS | NAP | CAQ | 0.5° | 0.0° |
| CAS | CAT | CAF | H21 | 179.9° | 180.0° |
| CAT | CAS | CAE | H24 | 179.4° | 180.0° |
| CAT | CAS | NAP | H25 | 179.5° | 179.8° |
| CAC | CAE | CAS | H24 | 180.0° | 180.0° |
| CAC | CAE | CAS | NAP | 179.9° | 180.0° |
| CAE | CAC | CAD | H22 | 179.4° | 180.0° |
| CAI | CAJ | CAK | H8 | 119.9° | 120.0° |
| CAI | CAJ | CAK | H9 | 120.0° | 120.0° |
| CAI | CAJ | CAK | CAL | 119.8° | 180.0° |
| CAJ | CAI | CAH | H4 | 77.5° | 60.0° |
| CAJ | CAI | CAH | H5 | 42.4° | 60.0° |
| CAJ | CAI | H6 | H7 | 120.6° | 120.0° |
| CAI | CAJ | H8 | H9 | 120.1° | 120.0° |
| CAI | CAJ | CAK | H10 | 120.4° | 60.0° |
| CAI | CAJ | CAK | H11 | 0.2° | 60.0° |
| CAJ | CAK | CAL | H10 | 119.9° | 120.0° |
| CAJ | CAK | CAL | H11 | 119.9° | 120.0° |
| CAJ | CAK | CAL | CAM | 146.0° | 180.0° |
| CAK | CAJ | CAI | H6 | 12.6° | 60.0° |
| CAK | CAJ | CAI | H7 | 107.8° | 60.0° |
| CAK | CAJ | H8 | H9 | 120.1° | 120.1° |
| CAJ | CAK | H10 | H11 | 120.3° | 120.0° |
| CAJ | CAK | CAL | H12 | 26.0° | 59.9° |
| CAJ | CAK | CAL | H13 | 94.1° | 60.0° |
| CAG | CAQ | NAP | CAS | 1.2° | 0.0° |
| CAG | CAQ | NAP | CAO | 177.6° | 179.7° |
| CAG | CAQ | CAO | CAN | 98.9° | 95.3° |
| CAG | CAQ | CAO | H18 | 20.6° | 24.7° |
| CAG | CAQ | CAO | H19 | 141.7° | 144.7° |
| CAG | CAQ | NAP | H25 | 178.8° | 179.7° |
| CAK | CAL | CAM | H12 | 120.0° | 120.0° |
| CAK | CAL | CAM | H13 | 120.0° | 120.0° |
| CAK | CAL | CAM | CAN | 63.7° | 180.0° |
| CAL | CAK | CAJ | H8 | 0.2° | 60.0° |
| CAL | CAK | CAJ | H9 | 120.3° | 60.0° |
| CAL | CAK | H10 | H11 | 120.2° | 119.9° |
| CAK | CAL | H12 | H13 | 120.2° | 119.9° |
| CAK | CAL | CAM | H14 | 56.6° | 60.0° |
| CAK | CAL | CAM | H15 | 176.0° | 60.0° |
| CAE | CAS | NAP | CAQ | 179.0° | 180.0° |
| CAS | CAE | CAC | H23 | 179.3° | 180.0° |
| CAE | CAS | NAP | H25 | 1.0° | 0.3° |
| CAS | NAP | CAQ | H25 | 180.0° | 179.7° |
| CAS | NAP | CAQ | CAO | 178.8° | 179.7° |
| NAP | CAS | CAE | H24 | 0.1° | 0.0° |
| NAP | CAQ | CAO | CAN | 78.7° | 85.0° |
| NAP | CAQ | CAO | H18 | 161.8° | 155.0° |
| NAP | CAQ | CAO | H19 | 40.7° | 35.0° |
| NAP | CAQ | CAG | H20 | 178.7° | 180.0° |
| CAQ | CAO | CAN | H18 | 119.5° | 120.0° |
| CAQ | CAO | CAN | H19 | 119.5° | 120.0° |
| CAQ | CAO | CAN | CAM | 168.5° | 180.0° |
| CAQ | CAO | CAN | H16 | 70.7° | 60.0° |
| CAQ | CAO | CAN | H17 | 47.6° | 60.1° |
| CAQ | CAO | H18 | H19 | 121.5° | 120.1° |
| CAO | CAQ | CAG | H20 | 1.1° | 0.3° |
| CAO | CAQ | NAP | H25 | 1.2° | 0.0° |
| CAL | CAM | CAN | CAO | 92.9° | 180.0° |
| CAL | CAM | CAN | H14 | 120.3° | 120.0° |
| CAL | CAM | CAN | H15 | 120.3° | 119.9° |
| CAM | CAL | CAK | H10 | 94.1° | 59.9° |
| CAM | CAL | CAK | H11 | 26.0° | 60.0° |
| CAM | CAL | H12 | H13 | 120.1° | 120.0° |
| CAL | CAM | H14 | H15 | 119.0° | 119.9° |
| CAL | CAM | CAN | H16 | 146.3° | 59.9° |
| CAL | CAM | CAN | H17 | 28.0° | 60.1° |
| CAO | CAN | CAM | H16 | 120.8° | 120.0° |
| CAO | CAN | CAM | H17 | 120.9° | 119.9° |
| CAO | CAN | CAM | H14 | 146.8° | 60.0° |
| CAO | CAN | CAM | H15 | 27.4° | 60.1° |
| CAO | CAN | H16 | H17 | 117.3° | 120.0° |
| CAN | CAO | H18 | H19 | 121.5° | 120.0° |
| CAN | CAM | CAL | H12 | 176.3° | 59.9° |
| CAN | CAM | CAL | H13 | 56.3° | 60.0° |
| CAN | CAM | H14 | H15 | 118.9° | 120.0° |
| CAM | CAN | H16 | H17 | 117.3° | 120.0° |
| CAM | CAN | CAO | H18 | 49.0° | 59.9° |
| CAM | CAN | CAO | H19 | 72.1° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H1 | CAA | CAH | H4 | 60.0° | 180.0° |
| H1 | CAA | CAH | H5 | 60.0° | 60.0° |
| H2 | CAA | CAH | H4 | 60.0° | 60.0° |
| H2 | CAA | CAH | H5 | 180.0° | 60.0° |
| H3 | CAA | CAH | H4 | 180.0° | 60.0° |
| H3 | CAA | CAH | H5 | 60.0° | 179.9° |
| H4 | CAH | CAI | H6 | 162.7° | 180.0° |
| H4 | CAH | CAI | H7 | 42.3° | 60.0° |
| H5 | CAH | CAI | H6 | 77.3° | 60.0° |
| H5 | CAH | CAI | H7 | 162.2° | 180.0° |
| H6 | CAI | CAJ | H8 | 132.6° | 180.0° |
| H6 | CAI | CAJ | H9 | 107.4° | 60.0° |
| H7 | CAI | CAJ | H8 | 12.1° | 60.0° |
| H7 | CAI | CAJ | H9 | 132.2° | 180.0° |
| H8 | CAJ | CAK | H10 | 119.7° | 180.0° |
| H8 | CAJ | CAK | H11 | 120.1° | 60.0° |
| H9 | CAJ | CAK | H10 | 0.4° | 60.0° |
| H9 | CAJ | CAK | H11 | 119.8° | 180.0° |
| H10 | CAK | CAL | H12 | 145.9° | 179.9° |
| H10 | CAK | CAL | H13 | 25.8° | 60.1° |
| H11 | CAK | CAL | H12 | 93.9° | 60.1° |
| H11 | CAK | CAL | H13 | 145.9° | 180.0° |
| H12 | CAL | CAM | H14 | 63.4° | 180.0° |
| H12 | CAL | CAM | H15 | 56.0° | 60.0° |
| H13 | CAL | CAM | H14 | 176.6° | 60.0° |
| H13 | CAL | CAM | H15 | 64.1° | 180.0° |
| H14 | CAM | CAN | H16 | 25.9° | 180.0° |
| H14 | CAM | CAN | H17 | 92.4° | 59.9° |
| H15 | CAM | CAN | H16 | 93.4° | 60.0° |
| H15 | CAM | CAN | H17 | 148.3° | 180.0° |
| H16 | CAN | CAO | H18 | 169.8° | 180.0° |
| H16 | CAN | CAO | H19 | 48.8° | 60.0° |
| H17 | CAN | CAO | H18 | 71.9° | 59.9° |
| H17 | CAN | CAO | H19 | 167.1° | 179.9° |
| H21 | CAF | CAD | H22 | 0.2° | 0.1° |
| H22 | CAD | CAC | H23 | 0.6° | 0.1° |
| H23 | CAC | CAE | H24 | 0.7° | 0.0° |
