JCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAL | doub | 1.37Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAZ | sing | 1.40Å | 1.33Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | NAS | sing | 1.36Å | 1.34Å | Aromatic |
| CAZ | CAY | doub | 1.40Å | 1.35Å | Aromatic |
| CAM | N3 | sing | 1.47Å | 1.49Å | |
| CAM | CAA | sing | 1.53Å | 1.54Å | |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | N1 | sing | 1.34Å | 1.38Å | |
| NAS | CAU | doub | 1.30Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.35Å | |
| CAI | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.38Å | |
| CAK | CAY | sing | 1.39Å | 1.34Å | Aromatic |
| CAY | NAP | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.34Å | |
| C6 | O6 | doub | 1.22Å | 1.24Å | |
| CAF | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| CAU | NAP | sing | 1.36Å | 1.33Å | Aromatic |
| CAU | CAN | sing | 1.51Å | 1.52Å | |
| CAT | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAO | sing | 1.51Å | 1.41Å | |
| C8 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
| C8 | CAN | sing | 1.51Å | 1.52Å | |
| N7 | CAO | sing | 1.47Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| NAP | H16 | sing | 0.97Å | 1.00Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAH | CAG | 119.3° | 120.7° |
| CAH | CAL | CAZ | 120.9° | 119.9° |
| CAL | CAH | H19 | 120.4° | 119.7° |
| CAH | CAL | H20 | 119.5° | 120.1° |
| CAH | CAG | CAK | 117.7° | 120.5° |
| CAH | CAG | H18 | 121.1° | 119.8° |
| CAG | CAH | H19 | 120.3° | 119.7° |
| CAL | CAZ | NAS | 131.4° | 133.6° |
| CAL | CAZ | CAY | 119.8° | 119.4° |
| CAZ | CAL | H20 | 119.6° | 120.0° |
| CAG | CAK | CAY | 120.5° | 119.7° |
| CAG | CAK | H17 | 119.8° | 120.2° |
| CAK | CAG | H18 | 121.2° | 119.8° |
| O2 | C2 | N3 | 120.3° | 119.2° |
| O2 | C2 | N1 | 120.1° | 119.2° |
| CAD | CAE | CAI | 120.9° | 120.0° |
| CAE | CAD | CAF | 119.5° | 120.0° |
| CAD | CAE | H3 | 119.6° | 120.0° |
| CAE | CAD | H4 | 120.2° | 120.0° |
| CAE | CAI | CAT | 119.6° | 120.0° |
| CAE | CAI | H2 | 120.2° | 120.0° |
| CAI | CAE | H3 | 119.6° | 120.0° |
| NAS | CAZ | CAY | 108.8° | 107.0° |
| CAZ | NAS | CAU | 105.8° | 109.6° |
| CAZ | CAY | CAK | 121.9° | 119.8° |
| CAZ | CAY | NAP | 107.8° | 106.0° |
| N3 | CAM | CAA | 109.8° | 109.5° |
| CAM | N3 | C2 | 119.4° | 119.9° |
| CAM | N3 | C4 | 120.8° | 119.9° |
| N3 | CAM | H9 | 109.4° | 109.4° |
| N3 | CAM | H10 | 109.4° | 109.5° |
| CAA | CAM | H9 | 109.4° | 109.5° |
| CAA | CAM | H10 | 109.4° | 109.5° |
| CAM | CAA | H11 | 109.5° | 109.5° |
| CAM | CAA | H12 | 109.5° | 109.5° |
| CAM | CAA | H13 | 109.5° | 109.5° |
| CAD | CAF | CAJ | 119.7° | 120.0° |
| CAF | CAD | H4 | 120.3° | 120.0° |
| CAD | CAF | H5 | 120.2° | 120.0° |
| N3 | C2 | N1 | 119.6° | 121.6° |
| C2 | N3 | C4 | 119.8° | 120.1° |
| C2 | N1 | C6 | 120.0° | 121.0° |
| C2 | N1 | H1 | 120.0° | 119.5° |
| NAS | CAU | NAP | 110.5° | 110.1° |
| NAS | CAU | CAN | 127.1° | 124.9° |
| N3 | C4 | N9 | 129.3° | 133.9° |
| N3 | C4 | C5 | 121.8° | 118.8° |
| CAI | CAT | CAJ | 119.3° | 120.0° |
| CAI | CAT | CAO | 122.2° | 120.0° |
| CAT | CAI | H2 | 120.2° | 120.0° |
| N1 | C6 | C5 | 118.8° | 119.2° |
| N1 | C6 | O6 | 117.4° | 120.4° |
| C6 | N1 | H1 | 120.0° | 119.5° |
| CAK | CAY | NAP | 130.3° | 134.1° |
| CAY | CAK | H17 | 119.8° | 120.1° |
| CAY | NAP | CAU | 107.1° | 107.3° |
| CAY | NAP | H16 | 126.5° | 126.4° |
| N9 | C4 | C5 | 108.9° | 107.3° |
| C4 | N9 | C8 | 106.4° | 109.8° |
| C4 | C5 | C6 | 120.0° | 119.2° |
| C4 | C5 | N7 | 107.4° | 106.2° |
| C5 | C6 | O6 | 123.8° | 120.4° |
| C6 | C5 | N7 | 132.6° | 134.6° |
| CAF | CAJ | CAT | 121.1° | 120.0° |
| CAJ | CAF | H5 | 120.1° | 120.0° |
| CAF | CAJ | H6 | 119.5° | 120.0° |
| N9 | C8 | N7 | 111.1° | 109.7° |
| N9 | C8 | CAN | 124.7° | 125.2° |
| C5 | N7 | C8 | 106.3° | 107.0° |
| C5 | N7 | CAO | 127.8° | 126.5° |
| NAP | CAU | CAN | 122.4° | 124.9° |
| CAU | NAP | H16 | 126.5° | 126.3° |
| CAU | CAN | C8 | 111.6° | 109.5° |
| CAU | CAN | H14 | 108.9° | 109.5° |
| CAU | CAN | H15 | 108.9° | 109.5° |
| CAJ | CAT | CAO | 118.5° | 120.0° |
| CAT | CAJ | H6 | 119.5° | 120.0° |
| CAT | CAO | N7 | 112.4° | 109.5° |
| CAT | CAO | H7 | 108.7° | 109.4° |
| CAT | CAO | H8 | 108.7° | 109.5° |
| N7 | C8 | CAN | 124.3° | 125.2° |
| C8 | N7 | CAO | 125.9° | 126.5° |
| C8 | CAN | H14 | 109.0° | 109.4° |
| C8 | CAN | H15 | 109.0° | 109.5° |
| N7 | CAO | H7 | 108.8° | 109.5° |
| N7 | CAO | H8 | 108.8° | 109.5° |
| H7 | CAO | H8 | 109.4° | 109.5° |
| H9 | CAM | H10 | 109.4° | 109.4° |
| H11 | CAA | H12 | 109.4° | 109.5° |
| H11 | CAA | H13 | 109.5° | 109.5° |
| H12 | CAA | H13 | 109.5° | 109.4° |
| H14 | CAN | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAH | CAG | H19 | 180.0° | 180.0° |
| CAH | CAL | CAZ | H20 | 180.0° | 179.9° |
| CAL | CAH | CAG | CAK | 0.0° | 0.0° |
| CAH | CAL | CAZ | NAS | 180.0° | 179.6° |
| CAH | CAL | CAZ | CAY | 0.5° | 0.1° |
| CAL | CAH | CAG | H18 | 180.0° | 180.0° |
| CAG | CAH | CAL | CAZ | 0.2° | 0.0° |
| CAH | CAG | CAK | H18 | 180.0° | 179.9° |
| CAH | CAG | CAK | CAY | 0.1° | 0.1° |
| CAH | CAG | CAK | H17 | 179.9° | 180.0° |
| CAG | CAH | CAL | H20 | 179.7° | 180.0° |
| CAL | CAZ | NAS | CAY | 179.5° | 179.6° |
| CAL | CAZ | NAS | CAU | 179.9° | 179.9° |
| CAL | CAZ | CAY | CAK | 0.4° | 0.1° |
| CAL | CAZ | CAY | NAP | 179.5° | 180.0° |
| CAZ | CAL | CAH | H19 | 179.8° | 179.9° |
| CAG | CAK | CAY | CAZ | 0.1° | 0.1° |
| CAG | CAK | CAY | H17 | 180.0° | 180.0° |
| CAG | CAK | CAY | NAP | 179.7° | 180.0° |
| CAK | CAG | CAH | H19 | 179.9° | 179.9° |
| O2 | C2 | N3 | CAM | 0.8° | 0.2° |
| O2 | C2 | N3 | N1 | 179.8° | 179.5° |
| O2 | C2 | N3 | C4 | 179.3° | 180.0° |
| O2 | C2 | N1 | C6 | 179.2° | 179.8° |
| O2 | C2 | N1 | H1 | 0.8° | 0.2° |
| CAD | CAE | CAI | H3 | 180.0° | 179.9° |
| CAE | CAD | CAF | H4 | 180.0° | 180.0° |
| CAD | CAE | CAI | CAT | 0.1° | 0.1° |
| CAE | CAD | CAF | CAJ | 0.6° | 0.1° |
| CAD | CAE | CAI | H2 | 179.9° | 179.8° |
| CAE | CAD | CAF | H5 | 179.4° | 180.0° |
| CAI | CAE | CAD | CAF | 0.8° | 0.1° |
| CAE | CAI | CAT | H2 | 180.0° | 179.7° |
| CAE | CAI | CAT | CAJ | 0.7° | 0.1° |
| CAE | CAI | CAT | CAO | 179.2° | 179.7° |
| CAI | CAE | CAD | H4 | 179.2° | 179.9° |
| NAS | CAZ | CAY | CAK | 180.0° | 179.8° |
| NAS | CAZ | CAY | NAP | 0.1° | 0.3° |
| CAZ | NAS | CAU | NAP | 0.8° | 0.4° |
| CAZ | NAS | CAU | CAN | 179.2° | 179.8° |
| NAS | CAZ | CAL | H20 | 0.0° | 0.4° |
| CAY | CAZ | NAS | CAU | 0.4° | 0.5° |
| CAZ | CAY | CAK | NAP | 179.9° | 179.9° |
| CAZ | CAY | NAP | CAU | 0.6° | 0.0° |
| CAZ | CAY | NAP | H16 | 179.4° | 179.9° |
| CAZ | CAY | CAK | H17 | 179.9° | 179.9° |
| CAY | CAZ | CAL | H20 | 179.5° | 180.0° |
| N3 | CAM | CAA | H9 | 120.1° | 120.0° |
| N3 | CAM | CAA | H10 | 120.0° | 120.0° |
| CAM | N3 | C2 | C4 | 179.9° | 179.7° |
| CAM | N3 | C2 | N1 | 179.5° | 179.7° |
| CAM | N3 | C4 | N9 | 0.4° | 0.0° |
| CAM | N3 | C4 | C5 | 179.4° | 179.7° |
| N3 | CAM | H9 | H10 | 119.9° | 120.0° |
| N3 | CAM | CAA | H11 | 180.0° | 180.0° |
| N3 | CAM | CAA | H12 | 60.0° | 60.0° |
| N3 | CAM | CAA | H13 | 60.0° | 60.0° |
| CAA | CAM | N3 | C2 | 86.4° | 89.7° |
| CAA | CAM | N3 | C4 | 93.5° | 90.0° |
| CAA | CAM | H9 | H10 | 119.9° | 120.0° |
| CAM | CAA | H11 | H12 | 120.0° | 120.0° |
| CAM | CAA | H11 | H13 | 120.0° | 120.0° |
| CAM | CAA | H12 | H13 | 120.0° | 120.0° |
| CAD | CAF | CAJ | H5 | 180.0° | 179.9° |
| CAD | CAF | CAJ | CAT | 0.2° | 0.1° |
| CAF | CAD | CAE | H3 | 179.2° | 180.0° |
| CAD | CAF | CAJ | H6 | 179.7° | 180.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.3° |
| C2 | N3 | C4 | N9 | 179.7° | 179.8° |
| C2 | N3 | C4 | C5 | 0.4° | 0.5° |
| N3 | C2 | N1 | H1 | 179.4° | 179.7° |
| C2 | N3 | CAM | H9 | 153.6° | 30.2° |
| C2 | N3 | CAM | H10 | 33.7° | 150.2° |
| N1 | C2 | N3 | C4 | 0.4° | 0.5° |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | O6 | 179.6° | 180.0° |
| NAS | CAU | NAP | CAY | 0.9° | 0.2° |
| NAS | CAU | NAP | CAN | 180.0° | 179.7° |
| NAS | CAU | CAN | C8 | 15.1° | 56.0° |
| NAS | CAU | CAN | H14 | 105.2° | 176.0° |
| NAS | CAU | CAN | H15 | 135.5° | 64.0° |
| NAS | CAU | NAP | H16 | 179.1° | 179.8° |
| N3 | C4 | N9 | C5 | 179.9° | 179.7° |
| N3 | C4 | C5 | C6 | 0.6° | 0.3° |
| N3 | C4 | N9 | C8 | 179.8° | 179.7° |
| N3 | C4 | C5 | N7 | 179.9° | 179.8° |
| C4 | N3 | CAM | H9 | 26.5° | 150.0° |
| C4 | N3 | CAM | H10 | 146.4° | 30.1° |
| CAI | CAT | CAJ | CAF | 0.9° | 0.1° |
| CAI | CAT | CAJ | CAO | 178.6° | 179.8° |
| CAI | CAT | CAO | N7 | 1.9° | 95.8° |
| CAT | CAI | CAE | H3 | 179.9° | 180.0° |
| CAI | CAT | CAJ | H6 | 179.1° | 180.0° |
| CAI | CAT | CAO | H7 | 122.4° | 144.2° |
| CAI | CAT | CAO | H8 | 118.5° | 24.3° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | O6 | 178.8° | 180.0° |
| N1 | C6 | C5 | N7 | 179.8° | 179.9° |
| CAK | CAY | NAP | CAU | 179.5° | 180.0° |
| CAK | CAY | NAP | H16 | 0.5° | 0.0° |
| CAY | CAK | CAG | H18 | 179.9° | 180.0° |
| CAY | NAP | CAU | H16 | 180.0° | 180.0° |
| CAY | NAP | CAU | CAN | 179.1° | 180.0° |
| NAP | CAY | CAK | H17 | 0.2° | 0.0° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | N7 | 0.6° | 0.1° |
| C4 | N9 | C8 | CAN | 179.3° | 180.0° |
| C4 | C5 | C6 | N7 | 179.4° | 179.9° |
| C4 | C5 | C6 | O6 | 179.5° | 180.0° |
| C5 | C4 | N9 | C8 | 0.4° | 0.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C4 | C5 | N7 | CAO | 179.5° | 180.0° |
| C6 | C5 | N7 | C8 | 179.1° | 180.0° |
| C6 | C5 | N7 | CAO | 0.0° | 0.1° |
| C5 | C6 | N1 | H1 | 179.2° | 180.0° |
| O6 | C6 | C5 | N7 | 1.1° | 0.0° |
| O6 | C6 | N1 | H1 | 0.4° | 0.0° |
| CAF | CAJ | CAT | H6 | 180.0° | 179.9° |
| CAF | CAJ | CAT | CAO | 179.5° | 179.7° |
| CAJ | CAF | CAD | H4 | 179.4° | 180.0° |
| N9 | C8 | N7 | C5 | 0.6° | 0.1° |
| N9 | C8 | CAN | CAU | 60.4° | 84.9° |
| N9 | C8 | N7 | CAN | 178.6° | 179.9° |
| N9 | C8 | N7 | CAO | 179.7° | 180.0° |
| N9 | C8 | CAN | H14 | 179.3° | 155.0° |
| N9 | C8 | CAN | H15 | 59.9° | 35.1° |
| C5 | N7 | CAO | CAT | 80.6° | 92.9° |
| C5 | N7 | C8 | CAO | 179.1° | 179.9° |
| C5 | N7 | C8 | CAN | 179.3° | 180.0° |
| C5 | N7 | CAO | H7 | 39.9° | 27.0° |
| C5 | N7 | CAO | H8 | 159.0° | 147.0° |
| NAP | CAU | CAN | C8 | 164.8° | 124.3° |
| NAP | CAU | CAN | H14 | 74.8° | 4.3° |
| NAP | CAU | CAN | H15 | 44.5° | 115.7° |
| CAU | CAN | C8 | N7 | 121.2° | 95.2° |
| CAU | CAN | C8 | H14 | 120.3° | 120.0° |
| CAU | CAN | C8 | H15 | 120.3° | 120.0° |
| CAU | CAN | H14 | H15 | 119.0° | 120.0° |
| CAN | CAU | NAP | H16 | 0.9° | 0.0° |
| CAJ | CAT | CAO | N7 | 176.6° | 84.4° |
| CAJ | CAT | CAI | H2 | 179.3° | 179.7° |
| CAT | CAJ | CAF | H5 | 179.7° | 180.0° |
| CAJ | CAT | CAO | H7 | 56.2° | 35.6° |
| CAJ | CAT | CAO | H8 | 62.9° | 155.5° |
| CAT | CAO | N7 | C8 | 98.3° | 87.1° |
| CAT | CAO | N7 | H7 | 120.5° | 120.0° |
| CAT | CAO | N7 | H8 | 120.4° | 120.0° |
| CAO | CAT | CAI | H2 | 0.8° | 0.1° |
| CAO | CAT | CAJ | H6 | 0.5° | 0.2° |
| CAT | CAO | H7 | H8 | 118.6° | 120.0° |
| C8 | N7 | CAO | H7 | 141.2° | 152.9° |
| C8 | N7 | CAO | H8 | 22.1° | 32.9° |
| N7 | C8 | CAN | H14 | 0.8° | 24.9° |
| N7 | C8 | CAN | H15 | 118.5° | 144.8° |
| CAN | C8 | N7 | CAO | 1.6° | 0.1° |
| C8 | CAN | H14 | H15 | 119.1° | 120.0° |
| N7 | CAO | H7 | H8 | 118.7° | 120.0° |
| H2 | CAI | CAE | H3 | 0.1° | 0.4° |
| H3 | CAE | CAD | H4 | 0.8° | 0.1° |
| H4 | CAD | CAF | H5 | 0.6° | 0.0° |
| H5 | CAF | CAJ | H6 | 0.3° | 0.0° |
| H9 | CAM | CAA | H11 | 59.9° | 60.0° |
| H9 | CAM | CAA | H12 | 179.9° | 180.0° |
| H9 | CAM | CAA | H13 | 60.1° | 60.0° |
| H10 | CAM | CAA | H11 | 59.9° | 60.0° |
| H10 | CAM | CAA | H12 | 60.0° | 60.0° |
| H10 | CAM | CAA | H13 | 180.0° | 180.0° |
| H11 | CAA | H12 | H13 | 120.0° | 120.0° |
| H17 | CAK | CAG | H18 | 0.1° | 0.0° |
| H18 | CAG | CAH | H19 | 0.1° | 0.0° |
| H19 | CAH | CAL | H20 | 0.2° | 0.0° |
