4QE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAX | CAW | sing | 1.53Å | 1.51Å | |
| CAX | CAY | sing | 1.53Å | 1.51Å | |
| CAW | CAV | sing | 1.53Å | 1.53Å | |
| CAY | CAT | sing | 1.53Å | 1.55Å | |
| CAV | CAU | sing | 1.53Å | 1.47Å | |
| CAT | CAU | sing | 1.53Å | 1.53Å | |
| CAT | CAS | sing | 1.53Å | 1.49Å | |
| CAS | O6 | sing | 1.43Å | 1.41Å | |
| O6 | C6 | sing | 1.35Å | 1.38Å | |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| CAP | CAO | sing | 1.51Å | 1.40Å | |
| N2 | C2 | sing | 1.39Å | 1.32Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.32Å | Aromatic |
| CAO | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAJ | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N4 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | CAJ | sing | 1.48Å | 1.35Å | |
| CAN | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAV | H4 | sing | 1.09Å | 1.10Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| CAW | H6 | sing | 1.09Å | 1.10Å | |
| CAX | H7 | sing | 1.09Å | 1.10Å | |
| CAX | H8 | sing | 1.09Å | 1.10Å | |
| CAY | H9 | sing | 1.09Å | 1.10Å | |
| CAY | H10 | sing | 1.09Å | 1.10Å | |
| CAT | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAL | H19 | sing | 1.08Å | 1.08Å | |
| CAM | H20 | sing | 1.08Å | 1.08Å | |
| CAN | H21 | sing | 1.08Å | 1.08Å | |
| CAP | H22 | sing | 1.09Å | 1.10Å | |
| CAP | H23 | sing | 1.09Å | 1.10Å | |
| CAP | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAW | CAX | CAY | 109.5° | 109.4° |
| CAX | CAW | CAV | 107.5° | 109.5° |
| CAX | CAW | H5 | 109.9° | 109.5° |
| CAX | CAW | H6 | 110.0° | 109.5° |
| CAW | CAX | H7 | 109.5° | 109.5° |
| CAW | CAX | H8 | 109.5° | 109.4° |
| CAX | CAY | CAT | 113.4° | 109.4° |
| CAY | CAX | H7 | 109.5° | 109.5° |
| CAY | CAX | H8 | 109.5° | 109.4° |
| CAX | CAY | H9 | 108.5° | 109.5° |
| CAX | CAY | H10 | 108.5° | 109.6° |
| CAW | CAV | CAU | 108.2° | 109.5° |
| CAW | CAV | H3 | 109.8° | 109.5° |
| CAW | CAV | H4 | 109.8° | 109.5° |
| CAV | CAW | H5 | 110.0° | 109.5° |
| CAV | CAW | H6 | 110.0° | 109.5° |
| CAY | CAT | CAU | 113.8° | 109.5° |
| CAY | CAT | CAS | 104.3° | 109.5° |
| CAT | CAY | H9 | 108.5° | 109.5° |
| CAT | CAY | H10 | 108.5° | 109.4° |
| CAY | CAT | H11 | 110.2° | 109.5° |
| CAV | CAU | CAT | 111.9° | 109.5° |
| CAV | CAU | H1 | 108.8° | 109.5° |
| CAV | CAU | H2 | 108.8° | 109.5° |
| CAU | CAV | H3 | 109.8° | 109.5° |
| CAU | CAV | H4 | 109.8° | 109.5° |
| CAU | CAT | CAS | 107.0° | 109.5° |
| CAT | CAU | H1 | 108.8° | 109.5° |
| CAT | CAU | H2 | 108.8° | 109.5° |
| CAU | CAT | H11 | 110.4° | 109.5° |
| CAT | CAS | O6 | 109.1° | 109.5° |
| CAS | CAT | H11 | 111.1° | 109.4° |
| CAT | CAS | H12 | 109.6° | 109.5° |
| CAT | CAS | H13 | 109.6° | 109.5° |
| CAS | O6 | C6 | 110.5° | 117.0° |
| O6 | CAS | H12 | 109.6° | 109.4° |
| O6 | CAS | H13 | 109.6° | 109.5° |
| O6 | C6 | N1 | 119.0° | 120.7° |
| O6 | C6 | C5 | 120.7° | 120.7° |
| C6 | N1 | C2 | 119.0° | 121.1° |
| N1 | C6 | C5 | 120.3° | 118.6° |
| N1 | C2 | N2 | 120.0° | 118.9° |
| N1 | C2 | N3 | 121.0° | 122.3° |
| C6 | C5 | N7 | 134.3° | 134.4° |
| C6 | C5 | C4 | 119.2° | 118.3° |
| CAP | CAO | CAN | 117.9° | 120.1° |
| CAP | CAO | CAJ | 121.8° | 120.1° |
| CAO | CAP | H22 | 109.5° | 109.5° |
| CAO | CAP | H23 | 109.5° | 109.5° |
| CAO | CAP | H24 | 109.5° | 109.5° |
| N2 | C2 | N3 | 119.0° | 118.8° |
| C2 | N2 | H14 | 109.5° | 120.0° |
| C2 | N2 | H15 | 109.4° | 120.0° |
| C2 | N3 | C4 | 120.3° | 120.5° |
| N7 | C5 | C4 | 106.5° | 107.3° |
| C5 | N7 | C8 | 107.3° | 109.5° |
| C5 | C4 | N3 | 120.3° | 119.2° |
| C5 | C4 | N4 | 110.2° | 106.2° |
| N7 | C8 | N4 | 109.5° | 109.6° |
| N7 | C8 | CAJ | 126.5° | 125.2° |
| N3 | C4 | N4 | 129.5° | 134.6° |
| CAN | CAO | CAJ | 120.2° | 119.9° |
| CAO | CAN | CAM | 120.6° | 120.1° |
| CAO | CAN | H21 | 119.7° | 119.9° |
| CAO | CAJ | C8 | 121.8° | 120.2° |
| CAO | CAJ | CAK | 118.2° | 119.7° |
| C4 | N4 | C8 | 106.5° | 107.3° |
| C4 | N4 | H16 | 126.8° | 126.4° |
| N4 | C8 | CAJ | 124.0° | 125.2° |
| C8 | N4 | H16 | 126.7° | 126.3° |
| C8 | CAJ | CAK | 119.9° | 120.1° |
| CAN | CAM | CAL | 119.8° | 120.3° |
| CAN | CAM | H20 | 120.1° | 119.8° |
| CAM | CAN | H21 | 119.7° | 119.9° |
| CAJ | CAK | CAL | 121.5° | 119.8° |
| CAJ | CAK | H18 | 119.3° | 120.1° |
| CAM | CAL | CAK | 119.7° | 120.1° |
| CAM | CAL | H19 | 120.2° | 120.0° |
| CAL | CAM | H20 | 120.1° | 119.9° |
| CAL | CAK | H18 | 119.3° | 120.1° |
| CAK | CAL | H19 | 120.1° | 119.9° |
| H1 | CAU | H2 | 109.5° | 109.4° |
| H3 | CAV | H4 | 109.5° | 109.5° |
| H5 | CAW | H6 | 109.5° | 109.5° |
| H7 | CAX | H8 | 109.5° | 109.5° |
| H9 | CAY | H10 | 109.5° | 109.5° |
| H12 | CAS | H13 | 109.5° | 109.4° |
| H14 | N2 | H15 | 109.4° | 120.0° |
| H22 | CAP | H23 | 109.5° | 109.5° |
| H22 | CAP | H24 | 109.5° | 109.4° |
| H23 | CAP | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAW | CAX | CAY | H7 | 120.0° | 120.1° |
| CAW | CAX | CAY | H8 | 120.0° | 119.9° |
| CAX | CAW | CAV | H5 | 119.7° | 120.0° |
| CAX | CAW | CAV | H6 | 119.7° | 120.0° |
| CAW | CAX | CAY | CAT | 50.4° | 60.1° |
| CAX | CAW | CAV | CAU | 69.9° | 60.0° |
| CAX | CAW | CAV | H3 | 170.3° | 60.0° |
| CAX | CAW | CAV | H4 | 49.9° | 180.0° |
| CAX | CAW | H5 | H6 | 120.9° | 120.0° |
| CAW | CAX | H7 | H8 | 120.0° | 120.0° |
| CAW | CAX | CAY | H9 | 171.0° | 180.0° |
| CAW | CAX | CAY | H10 | 70.2° | 59.9° |
| CAY | CAX | CAW | CAV | 64.5° | 60.1° |
| CAX | CAY | CAT | H9 | 120.6° | 120.0° |
| CAX | CAY | CAT | H10 | 120.6° | 120.1° |
| CAX | CAY | CAT | CAU | 40.5° | 60.0° |
| CAX | CAY | CAT | CAS | 156.7° | 180.0° |
| CAY | CAX | CAW | H5 | 55.1° | 180.0° |
| CAY | CAX | CAW | H6 | 175.8° | 60.0° |
| CAY | CAX | H7 | H8 | 120.0° | 120.0° |
| CAX | CAY | H9 | H10 | 118.2° | 120.1° |
| CAX | CAY | CAT | H11 | 84.0° | 60.0° |
| CAW | CAV | CAU | H3 | 119.8° | 120.0° |
| CAW | CAV | CAU | H4 | 119.8° | 120.0° |
| CAW | CAV | CAU | CAT | 59.5° | 60.0° |
| CAW | CAV | CAU | H1 | 60.9° | 60.0° |
| CAW | CAV | CAU | H2 | 179.8° | 180.0° |
| CAW | CAV | H3 | H4 | 120.6° | 120.0° |
| CAV | CAW | H5 | H6 | 120.9° | 120.0° |
| CAV | CAW | CAX | H7 | 55.4° | 60.0° |
| CAV | CAW | CAX | H8 | 175.5° | 180.0° |
| CAY | CAT | CAU | CAV | 45.4° | 60.0° |
| CAY | CAT | CAU | CAS | 114.6° | 120.0° |
| CAY | CAT | CAU | H11 | 124.4° | 120.0° |
| CAY | CAT | CAS | H11 | 118.6° | 120.0° |
| CAY | CAT | CAS | O6 | 168.9° | 175.0° |
| CAY | CAT | CAU | H1 | 75.0° | 60.0° |
| CAY | CAT | CAU | H2 | 165.7° | 180.0° |
| CAT | CAY | CAX | H7 | 69.6° | 60.0° |
| CAT | CAY | CAX | H8 | 170.4° | 180.0° |
| CAT | CAY | H9 | H10 | 118.2° | 120.0° |
| CAY | CAT | CAS | H12 | 49.0° | 55.0° |
| CAY | CAT | CAS | H13 | 71.1° | 65.0° |
| CAV | CAU | CAT | H1 | 120.4° | 120.0° |
| CAV | CAU | CAT | H2 | 120.4° | 120.0° |
| CAV | CAU | CAT | CAS | 159.9° | 180.0° |
| CAV | CAU | H1 | H2 | 118.9° | 120.0° |
| CAU | CAV | H3 | H4 | 120.6° | 120.0° |
| CAU | CAV | CAW | H5 | 49.8° | 180.0° |
| CAU | CAV | CAW | H6 | 170.4° | 60.0° |
| CAV | CAU | CAT | H11 | 79.1° | 60.0° |
| CAU | CAT | CAS | H11 | 120.6° | 120.0° |
| CAU | CAT | CAS | O6 | 70.3° | 65.0° |
| CAT | CAU | H1 | H2 | 118.9° | 120.0° |
| CAT | CAU | CAV | H3 | 179.3° | 60.0° |
| CAT | CAU | CAV | H4 | 60.3° | 180.0° |
| CAU | CAT | CAY | H9 | 161.1° | 180.0° |
| CAU | CAT | CAY | H10 | 80.0° | 60.0° |
| CAU | CAT | CAS | H12 | 169.8° | 175.0° |
| CAU | CAT | CAS | H13 | 49.7° | 55.0° |
| CAT | CAS | O6 | H12 | 119.9° | 120.0° |
| CAT | CAS | O6 | H13 | 120.0° | 120.0° |
| CAT | CAS | O6 | C6 | 155.4° | 180.0° |
| CAS | CAT | CAU | H1 | 39.6° | 60.0° |
| CAS | CAT | CAU | H2 | 79.7° | 60.0° |
| CAS | CAT | CAY | H9 | 82.7° | 60.0° |
| CAS | CAT | CAY | H10 | 36.2° | 60.0° |
| CAT | CAS | H12 | H13 | 120.2° | 120.0° |
| CAS | O6 | C6 | N1 | 125.4° | 0.3° |
| CAS | O6 | C6 | C5 | 55.2° | 180.0° |
| O6 | CAS | CAT | H11 | 50.3° | 55.0° |
| O6 | CAS | H12 | H13 | 120.2° | 120.0° |
| O6 | C6 | N1 | C5 | 179.4° | 179.7° |
| O6 | C6 | N1 | C2 | 179.3° | 179.9° |
| O6 | C6 | C5 | N7 | 0.8° | 0.0° |
| O6 | C6 | C5 | C4 | 179.4° | 179.8° |
| C6 | O6 | CAS | H12 | 35.5° | 59.9° |
| C6 | O6 | CAS | H13 | 84.7° | 60.0° |
| C6 | N1 | C2 | N2 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | N7 | 179.8° | 179.7° |
| N1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C2 | N1 | C6 | C5 | 0.1° | 0.3° |
| N1 | C2 | N2 | N3 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| N1 | C2 | N2 | H14 | 0.0° | 0.1° |
| N1 | C2 | N2 | H15 | 120.0° | 180.0° |
| C6 | C5 | N7 | C4 | 179.8° | 179.8° |
| C6 | C5 | N7 | C8 | 179.4° | 179.3° |
| C6 | C5 | C4 | N3 | 0.0° | 0.5° |
| C6 | C5 | C4 | N4 | 179.8° | 179.7° |
| CAP | CAO | CAN | CAJ | 178.8° | 179.5° |
| CAP | CAO | CAJ | C8 | 1.0° | 0.3° |
| CAP | CAO | CAN | CAM | 179.2° | 179.9° |
| CAP | CAO | CAJ | CAK | 179.7° | 180.0° |
| CAP | CAO | CAN | H21 | 0.8° | 0.3° |
| CAO | CAP | H22 | H23 | 120.0° | 120.1° |
| CAO | CAP | H22 | H24 | 120.0° | 120.0° |
| CAO | CAP | H23 | H24 | 120.0° | 120.0° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | N2 | H14 | H15 | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| C2 | N3 | C4 | N4 | 179.9° | 180.0° |
| N3 | C2 | N2 | H14 | 179.7° | 180.0° |
| N3 | C2 | N2 | H15 | 59.8° | 0.1° |
| N7 | C5 | C4 | N3 | 179.8° | 179.6° |
| N7 | C5 | C4 | N4 | 0.0° | 0.1° |
| C5 | N7 | C8 | N4 | 0.7° | 0.6° |
| C5 | N7 | C8 | CAJ | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.4° |
| C5 | C4 | N3 | N4 | 179.7° | 179.7° |
| C5 | C4 | N4 | C8 | 0.4° | 0.2° |
| C5 | C4 | N4 | H16 | 179.6° | 179.8° |
| N7 | C8 | CAJ | CAO | 41.3° | 6.2° |
| N7 | C8 | N4 | C4 | 0.6° | 0.5° |
| N7 | C8 | N4 | CAJ | 179.6° | 179.5° |
| N7 | C8 | CAJ | CAK | 139.3° | 173.5° |
| N7 | C8 | N4 | H16 | 179.4° | 179.5° |
| N3 | C4 | N4 | C8 | 179.3° | 179.9° |
| N3 | C4 | N4 | H16 | 0.7° | 0.0° |
| CAN | CAO | CAJ | C8 | 179.7° | 179.8° |
| CAO | CAN | CAM | H21 | 180.0° | 179.6° |
| CAN | CAO | CAJ | CAK | 0.9° | 0.5° |
| CAO | CAN | CAM | CAL | 0.2° | 0.3° |
| CAO | CAN | CAM | H20 | 179.8° | 179.8° |
| CAN | CAO | CAP | H22 | 90.6° | 96.3° |
| CAN | CAO | CAP | H23 | 149.4° | 143.6° |
| CAN | CAO | CAP | H24 | 29.4° | 23.6° |
| CAO | CAJ | C8 | N4 | 139.1° | 174.4° |
| CAO | CAJ | C8 | CAK | 179.4° | 179.7° |
| CAJ | CAO | CAN | CAM | 0.4° | 0.6° |
| CAO | CAJ | CAK | CAL | 1.3° | 0.2° |
| CAO | CAJ | CAK | H18 | 178.6° | 179.8° |
| CAJ | CAO | CAN | H21 | 179.6° | 179.8° |
| CAJ | CAO | CAP | H22 | 90.7° | 84.1° |
| CAJ | CAO | CAP | H23 | 29.3° | 35.9° |
| CAJ | CAO | CAP | H24 | 149.3° | 155.9° |
| C4 | N4 | C8 | H16 | 180.0° | 180.0° |
| C4 | N4 | C8 | CAJ | 179.8° | 179.9° |
| N4 | C8 | CAJ | CAK | 40.2° | 5.8° |
| C8 | CAJ | CAK | CAL | 179.3° | 180.0° |
| CAJ | C8 | N4 | H16 | 0.2° | 0.0° |
| C8 | CAJ | CAK | H18 | 0.7° | 0.0° |
| CAN | CAM | CAL | H20 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAK | 0.6° | 0.1° |
| CAN | CAM | CAL | H19 | 179.4° | 179.9° |
| CAJ | CAK | CAL | CAM | 1.2° | 0.0° |
| CAJ | CAK | CAL | H18 | 180.0° | 180.0° |
| CAJ | CAK | CAL | H19 | 178.8° | 180.0° |
| CAM | CAL | CAK | H19 | 180.0° | 180.0° |
| CAM | CAL | CAK | H18 | 178.8° | 180.0° |
| CAL | CAM | CAN | H21 | 179.8° | 180.0° |
| CAK | CAL | CAM | H20 | 179.4° | 180.0° |
| H1 | CAU | CAV | H3 | 58.9° | NaN° |
| H1 | CAU | CAV | H4 | 179.3° | 60.0° |
| H1 | CAU | CAT | H11 | 160.6° | 180.0° |
| H2 | CAU | CAV | H3 | 60.4° | 60.0° |
| H2 | CAU | CAV | H4 | 60.0° | 60.0° |
| H2 | CAU | CAT | H11 | 41.3° | 60.0° |
| H3 | CAV | CAW | H5 | 70.0° | 60.0° |
| H3 | CAV | CAW | H6 | 50.6° | 180.0° |
| H4 | CAV | CAW | H5 | 169.6° | 60.0° |
| H4 | CAV | CAW | H6 | 69.8° | 60.0° |
| H5 | CAW | CAX | H7 | 175.1° | 60.0° |
| H5 | CAW | CAX | H8 | 64.8° | 60.1° |
| H6 | CAW | CAX | H7 | 64.2° | 180.0° |
| H6 | CAW | CAX | H8 | 55.8° | 59.9° |
| H7 | CAX | CAY | H9 | 51.0° | 59.9° |
| H7 | CAX | CAY | H10 | 169.8° | 180.0° |
| H8 | CAX | CAY | H9 | 69.0° | 60.1° |
| H8 | CAX | CAY | H10 | 49.9° | 60.0° |
| H9 | CAY | CAT | H11 | 36.6° | 60.0° |
| H10 | CAY | CAT | H11 | 155.4° | 179.9° |
| H11 | CAT | CAS | H12 | 69.6° | 65.0° |
| H11 | CAT | CAS | H13 | 170.3° | 175.1° |
| H18 | CAK | CAL | H19 | 1.2° | 0.0° |
| H19 | CAL | CAM | H20 | 0.6° | 0.1° |
| H20 | CAM | CAN | H21 | 0.2° | 0.1° |
| H22 | CAP | H23 | H24 | 120.0° | 119.9° |
