IVW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAK | doub | 1.37Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAZ | sing | 1.40Å | 1.34Å | Aromatic |
| CAF | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| CAE | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | NAR | sing | 1.36Å | 1.33Å | Aromatic |
| CAZ | CAY | doub | 1.41Å | 1.34Å | Aromatic |
| CBC | N3 | sing | 1.46Å | 1.50Å | |
| CBC | CAM | sing | 1.53Å | 1.55Å | |
| CBC | CAL | sing | 1.53Å | 1.53Å | |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | sing | 1.34Å | 1.38Å | |
| NAR | CAU | doub | 1.30Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.35Å | |
| CAJ | CAY | sing | 1.39Å | 1.34Å | Aromatic |
| CAI | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| CAM | CAL | sing | 1.53Å | 1.51Å | |
| CAY | NAP | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.34Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| CAD | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| CAU | NAP | sing | 1.36Å | 1.34Å | Aromatic |
| CAU | CAN | sing | 1.51Å | 1.54Å | |
| CAT | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAO | sing | 1.51Å | 1.40Å | |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C8 | CAN | sing | 1.51Å | 1.53Å | |
| N7 | CAO | sing | 1.46Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CBC | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | 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 | |
| CAJ | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAG | CAF | 119.3° | 120.7° |
| CAG | CAK | CAZ | 120.5° | 119.9° |
| CAK | CAG | H19 | 120.3° | 119.6° |
| CAG | CAK | H20 | 119.8° | 120.1° |
| CAG | CAF | CAJ | 117.3° | 120.4° |
| CAG | CAF | H18 | 121.3° | 119.8° |
| CAF | CAG | H19 | 120.3° | 119.7° |
| CAK | CAZ | NAR | 131.2° | 133.6° |
| CAK | CAZ | CAY | 120.4° | 119.5° |
| CAZ | CAK | H20 | 119.7° | 120.0° |
| CAF | CAJ | CAY | 121.1° | 119.7° |
| CAF | CAJ | H17 | 119.5° | 120.2° |
| CAJ | CAF | H18 | 121.3° | 119.8° |
| O2 | C2 | N3 | 121.5° | 119.2° |
| O2 | C2 | N1 | 117.8° | 119.1° |
| CAC | CAE | CAI | 120.7° | 120.0° |
| CAE | CAC | CAD | 119.8° | 120.0° |
| CAE | CAC | H4 | 120.1° | 120.0° |
| CAC | CAE | H5 | 119.6° | 120.0° |
| CAE | CAI | CAT | 119.6° | 120.0° |
| CAI | CAE | H5 | 119.7° | 120.0° |
| CAE | CAI | H6 | 120.2° | 120.0° |
| NAR | CAZ | CAY | 108.4° | 106.9° |
| CAZ | NAR | CAU | 107.0° | 109.6° |
| CAZ | CAY | CAJ | 121.4° | 119.8° |
| CAZ | CAY | NAP | 108.0° | 106.0° |
| N3 | CBC | CAM | 115.0° | 117.5° |
| N3 | CBC | CAL | 118.1° | 117.5° |
| CBC | N3 | C2 | 119.2° | 119.9° |
| CBC | N3 | C4 | 121.9° | 119.9° |
| N3 | CBC | H9 | 117.7° | 115.5° |
| CAM | CBC | CAL | 59.0° | 60.0° |
| CBC | CAM | CAL | 59.9° | 60.0° |
| CAM | CBC | H9 | 116.8° | 117.5° |
| CBC | CAM | H12 | 120.0° | 117.6° |
| CBC | CAM | H13 | 120.0° | 117.5° |
| CBC | CAL | CAM | 61.1° | 60.0° |
| CAL | CBC | H9 | 117.1° | 117.5° |
| CBC | CAL | H10 | 119.8° | 117.5° |
| CBC | CAL | H11 | 119.8° | 117.5° |
| CAC | CAD | CAH | 119.6° | 120.0° |
| CAC | CAD | H3 | 120.2° | 120.0° |
| CAD | CAC | H4 | 120.1° | 120.0° |
| N3 | C2 | N1 | 120.7° | 121.7° |
| C2 | N3 | C4 | 118.9° | 120.1° |
| C2 | N1 | C6 | 118.9° | 121.0° |
| C2 | N1 | H1 | 120.5° | 119.5° |
| NAR | CAU | NAP | 109.5° | 110.1° |
| NAR | CAU | CAN | 126.1° | 124.9° |
| N3 | C4 | N9 | 130.3° | 133.9° |
| N3 | C4 | C5 | 121.6° | 118.9° |
| CAJ | CAY | NAP | 130.6° | 134.2° |
| CAY | CAJ | H17 | 119.5° | 120.1° |
| CAI | CAT | CAH | 119.6° | 119.9° |
| CAI | CAT | CAO | 121.3° | 120.0° |
| CAT | CAI | H6 | 120.2° | 120.0° |
| N1 | C6 | C5 | 119.6° | 119.2° |
| N1 | C6 | O6 | 116.7° | 120.4° |
| C6 | N1 | H1 | 120.5° | 119.5° |
| CAM | CAL | H10 | 119.8° | 117.5° |
| CAM | CAL | H11 | 119.8° | 117.4° |
| CAL | CAM | H12 | 120.0° | 117.5° |
| CAL | CAM | H13 | 120.0° | 117.5° |
| CAY | NAP | CAU | 107.1° | 107.3° |
| CAY | NAP | H16 | 126.4° | 126.4° |
| N9 | C4 | C5 | 108.1° | 107.2° |
| C4 | N9 | C8 | 107.2° | 109.8° |
| C4 | C5 | C6 | 120.4° | 119.1° |
| C4 | C5 | N7 | 107.8° | 106.3° |
| C5 | C6 | O6 | 123.7° | 120.4° |
| C6 | C5 | N7 | 131.8° | 134.6° |
| CAD | CAH | CAT | 120.7° | 120.1° |
| CAD | CAH | H2 | 119.7° | 120.0° |
| CAH | CAD | H3 | 120.2° | 120.1° |
| N9 | C8 | N7 | 110.1° | 109.8° |
| N9 | C8 | CAN | 123.6° | 125.1° |
| C5 | N7 | C8 | 106.8° | 106.9° |
| C5 | N7 | CAO | 128.4° | 126.5° |
| NAP | CAU | CAN | 124.4° | 125.0° |
| CAU | NAP | H16 | 126.5° | 126.3° |
| CAU | CAN | C8 | 112.0° | 109.5° |
| CAU | CAN | H14 | 108.8° | 109.4° |
| CAU | CAN | H15 | 108.8° | 109.4° |
| CAH | CAT | CAO | 119.1° | 120.0° |
| CAT | CAH | H2 | 119.7° | 119.9° |
| CAT | CAO | N7 | 112.2° | 109.5° |
| CAT | CAO | H7 | 108.8° | 109.5° |
| CAT | CAO | H8 | 108.8° | 109.5° |
| N7 | C8 | CAN | 126.4° | 125.1° |
| C8 | N7 | CAO | 124.8° | 126.5° |
| C8 | CAN | H14 | 108.8° | 109.5° |
| C8 | CAN | H15 | 108.9° | 109.5° |
| N7 | CAO | H7 | 108.8° | 109.5° |
| N7 | CAO | H8 | 108.8° | 109.4° |
| H7 | CAO | H8 | 109.5° | 109.5° |
| H10 | CAL | H11 | 109.4° | 115.6° |
| H12 | CAM | H13 | 109.5° | 115.5° |
| H14 | CAN | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAG | CAF | H19 | 180.0° | 180.0° |
| CAG | CAK | CAZ | H20 | 180.0° | 180.0° |
| CAK | CAG | CAF | CAJ | 0.3° | 0.0° |
| CAG | CAK | CAZ | NAR | 179.9° | 179.7° |
| CAG | CAK | CAZ | CAY | 0.9° | 0.0° |
| CAK | CAG | CAF | H18 | 179.6° | 180.0° |
| CAF | CAG | CAK | CAZ | 0.7° | 0.0° |
| CAG | CAF | CAJ | H18 | 180.0° | 180.0° |
| CAG | CAF | CAJ | CAY | 0.1° | 0.0° |
| CAG | CAF | CAJ | H17 | 179.9° | 180.0° |
| CAF | CAG | CAK | H20 | 179.3° | 180.0° |
| CAK | CAZ | NAR | CAY | 179.3° | 179.7° |
| CAK | CAZ | NAR | CAU | 179.2° | 180.0° |
| CAK | CAZ | CAY | CAJ | 0.6° | 0.0° |
| CAK | CAZ | CAY | NAP | 179.6° | 180.0° |
| CAZ | CAK | CAG | H19 | 179.3° | 180.0° |
| CAF | CAJ | CAY | CAZ | 0.3° | 0.0° |
| CAF | CAJ | CAY | H17 | 180.0° | 179.9° |
| CAF | CAJ | CAY | NAP | 179.9° | 180.0° |
| CAJ | CAF | CAG | H19 | 179.6° | 180.0° |
| O2 | C2 | N3 | CBC | 0.0° | 0.1° |
| O2 | C2 | N3 | N1 | 179.6° | 179.6° |
| O2 | C2 | N3 | C4 | 179.2° | 180.0° |
| O2 | C2 | N1 | C6 | 179.8° | 179.8° |
| O2 | C2 | N1 | H1 | 0.2° | 0.2° |
| CAC | CAE | CAI | H5 | 180.0° | 180.0° |
| CAE | CAC | CAD | H4 | 180.0° | 180.0° |
| CAC | CAE | CAI | CAT | 0.2° | 0.2° |
| CAE | CAC | CAD | CAH | 0.2° | 0.0° |
| CAE | CAC | CAD | H3 | 179.7° | 180.0° |
| CAC | CAE | CAI | H6 | 179.9° | 179.9° |
| CAI | CAE | CAC | CAD | 0.3° | 0.1° |
| CAE | CAI | CAT | H6 | 180.0° | 179.9° |
| CAE | CAI | CAT | CAH | 0.0° | 0.5° |
| CAE | CAI | CAT | CAO | 179.8° | 179.9° |
| CAI | CAE | CAC | H4 | 179.8° | 179.9° |
| NAR | CAZ | CAY | CAJ | 179.9° | 179.8° |
| NAR | CAZ | CAY | NAP | 0.2° | 0.2° |
| CAZ | NAR | CAU | NAP | 0.4° | 0.3° |
| CAZ | NAR | CAU | CAN | 179.7° | 179.8° |
| NAR | CAZ | CAK | H20 | 0.1° | 0.3° |
| CAY | CAZ | NAR | CAU | 0.1° | 0.3° |
| CAZ | CAY | CAJ | NAP | 179.6° | 179.9° |
| CAZ | CAY | NAP | CAU | 0.5° | 0.0° |
| CAZ | CAY | NAP | H16 | 179.5° | 180.0° |
| CAZ | CAY | CAJ | H17 | 179.7° | 180.0° |
| CAY | CAZ | CAK | H20 | 179.1° | 180.0° |
| N3 | CBC | CAM | CAL | 109.0° | 107.5° |
| N3 | CBC | CAM | H9 | 144.0° | 145.0° |
| N3 | CBC | CAL | H9 | 149.8° | 145.0° |
| CBC | N3 | C2 | C4 | 179.1° | 179.9° |
| CBC | N3 | C2 | N1 | 179.6° | 179.7° |
| CBC | N3 | C4 | N9 | 0.0° | 0.0° |
| CBC | N3 | C4 | C5 | 179.9° | 179.7° |
| N3 | CBC | CAL | H10 | 6.0° | 0.1° |
| N3 | CBC | CAL | H11 | 146.5° | 145.0° |
| N3 | CBC | CAM | H12 | 141.5° | 145.1° |
| N3 | CBC | CAM | H13 | 0.4° | 0.0° |
| CAM | CBC | CAL | H9 | 106.4° | 107.5° |
| CAM | CBC | N3 | C2 | 67.6° | 126.2° |
| CAM | CBC | N3 | C4 | 113.3° | 54.0° |
| CBC | CAM | CAL | H12 | 109.5° | 107.5° |
| CBC | CAM | CAL | H13 | 109.4° | 107.5° |
| CAM | CBC | CAL | H10 | 109.8° | 107.5° |
| CAM | CBC | CAL | H11 | 109.8° | 107.4° |
| CBC | CAM | H12 | H13 | 144.7° | 145.8° |
| CAL | CBC | N3 | C2 | 134.3° | 165.2° |
| CAL | CBC | N3 | C4 | 46.6° | 14.7° |
| CBC | CAL | H10 | H11 | 144.1° | 145.8° |
| CAC | CAD | CAH | H3 | 180.0° | 180.0° |
| CAC | CAD | CAH | CAT | 0.1° | 0.3° |
| CAC | CAD | CAH | H2 | 179.9° | 180.0° |
| CAD | CAC | CAE | H5 | 179.8° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.2° |
| C2 | N3 | C4 | N9 | 179.1° | 179.8° |
| C2 | N3 | C4 | C5 | 0.8° | 0.5° |
| N3 | C2 | N1 | H1 | 179.9° | 179.8° |
| C2 | N3 | CBC | H9 | 76.1° | 19.5° |
| N1 | C2 | N3 | C4 | 0.5° | 0.5° |
| C2 | N1 | C6 | H1 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 0.5° | 0.1° |
| C2 | N1 | C6 | O6 | 179.4° | 180.0° |
| NAR | CAU | NAP | CAY | 0.6° | 0.2° |
| NAR | CAU | NAP | CAN | 179.3° | 179.8° |
| NAR | CAU | CAN | C8 | 12.3° | 56.7° |
| NAR | CAU | CAN | H14 | 108.1° | 176.8° |
| NAR | CAU | CAN | H15 | 132.7° | 63.3° |
| NAR | CAU | NAP | H16 | 179.4° | 179.8° |
| N3 | C4 | N9 | C5 | 179.9° | 179.7° |
| N3 | C4 | C5 | C6 | 0.4° | 0.2° |
| N3 | C4 | N9 | C8 | 180.0° | 179.7° |
| N3 | C4 | C5 | N7 | 179.7° | 179.8° |
| C4 | N3 | CBC | H9 | 103.0° | 160.4° |
| CAJ | CAY | NAP | CAU | 179.8° | 179.9° |
| CAJ | CAY | NAP | H16 | 0.2° | 0.1° |
| CAY | CAJ | CAF | H18 | 179.8° | 179.9° |
| CAI | CAT | CAH | CAD | 0.0° | 0.5° |
| CAI | CAT | CAH | CAO | 179.8° | 179.4° |
| CAI | CAT | CAO | N7 | 6.4° | 93.4° |
| CAI | CAT | CAH | H2 | 179.9° | 179.7° |
| CAT | CAI | CAE | H5 | 179.9° | 179.8° |
| CAI | CAT | CAO | H7 | 126.8° | 146.6° |
| CAI | CAT | CAO | H8 | 114.0° | 26.6° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | O6 | 179.8° | 179.9° |
| N1 | C6 | C5 | N7 | 178.9° | 180.0° |
| CAM | CAL | H10 | H11 | 144.1° | 145.6° |
| CAL | CAM | H12 | H13 | 144.8° | 145.6° |
| CAY | NAP | CAU | H16 | 180.0° | 180.0° |
| CAY | NAP | CAU | CAN | 179.9° | 179.9° |
| NAP | CAY | CAJ | H17 | 0.1° | 0.1° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.1° |
| C4 | N9 | C8 | CAN | 179.2° | 180.0° |
| C4 | C5 | C6 | N7 | 179.1° | 180.0° |
| C4 | C5 | C6 | O6 | 179.6° | 180.0° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C4 | C5 | N7 | CAO | 179.1° | 180.0° |
| C6 | C5 | N7 | C8 | 179.6° | 180.0° |
| C6 | C5 | N7 | CAO | 1.7° | 0.1° |
| C5 | C6 | N1 | H1 | 179.5° | 180.0° |
| O6 | C6 | C5 | N7 | 1.3° | 0.1° |
| O6 | C6 | N1 | H1 | 0.6° | 0.1° |
| CAD | CAH | CAT | H2 | 180.0° | 179.7° |
| CAD | CAH | CAT | CAO | 179.8° | 180.0° |
| CAH | CAD | CAC | H4 | 179.8° | 180.0° |
| N9 | C8 | N7 | C5 | 0.4° | 0.1° |
| N9 | C8 | CAN | CAU | 57.8° | 85.0° |
| N9 | C8 | N7 | CAN | 179.5° | 180.0° |
| N9 | C8 | N7 | CAO | 179.2° | 180.0° |
| N9 | C8 | CAN | H14 | 178.2° | 155.0° |
| N9 | C8 | CAN | H15 | 62.6° | 35.0° |
| C5 | N7 | CAO | CAT | 77.9° | 90.3° |
| C5 | N7 | C8 | CAO | 178.8° | 179.9° |
| C5 | N7 | C8 | CAN | 179.1° | 180.0° |
| C5 | N7 | CAO | H7 | 42.5° | 29.7° |
| C5 | N7 | CAO | H8 | 161.7° | 149.7° |
| NAP | CAU | CAN | C8 | 168.6° | 123.5° |
| NAP | CAU | CAN | H14 | 71.1° | 3.4° |
| NAP | CAU | CAN | H15 | 48.2° | 116.5° |
| CAU | CAN | C8 | N7 | 122.7° | 95.0° |
| CAU | CAN | C8 | H14 | 120.4° | 120.0° |
| CAU | CAN | C8 | H15 | 120.4° | 120.0° |
| CAU | CAN | H14 | H15 | 118.8° | 119.9° |
| CAN | CAU | NAP | H16 | 0.1° | 0.0° |
| CAH | CAT | CAO | N7 | 173.4° | 87.2° |
| CAT | CAH | CAD | H3 | 179.9° | 179.7° |
| CAH | CAT | CAI | H6 | 180.0° | 179.6° |
| CAH | CAT | CAO | H7 | 53.0° | 32.9° |
| CAH | CAT | CAO | H8 | 66.2° | 152.8° |
| CAT | CAO | N7 | C8 | 103.6° | 89.6° |
| CAT | CAO | N7 | H7 | 120.4° | 120.1° |
| CAT | CAO | N7 | H8 | 120.4° | 120.0° |
| CAO | CAT | CAH | H2 | 0.1° | 0.3° |
| CAO | CAT | CAI | H6 | 0.2° | 0.2° |
| CAT | CAO | H7 | H8 | 118.8° | 120.0° |
| C8 | N7 | CAO | H7 | 136.0° | 150.4° |
| C8 | N7 | CAO | H8 | 16.8° | 30.4° |
| N7 | C8 | CAN | H14 | 2.4° | 25.0° |
| N7 | C8 | CAN | H15 | 116.9° | 145.0° |
| CAN | C8 | N7 | CAO | 0.3° | 0.1° |
| C8 | CAN | H14 | H15 | 118.9° | 120.1° |
| N7 | CAO | H7 | H8 | 118.8° | 120.0° |
| H2 | CAH | CAD | H3 | 0.1° | 0.0° |
| H3 | CAD | CAC | H4 | 0.2° | 0.0° |
| H4 | CAC | CAE | H5 | 0.2° | 0.0° |
| H5 | CAE | CAI | H6 | 0.1° | 0.1° |
| H9 | CBC | CAL | H10 | 143.8° | 145.1° |
| H9 | CBC | CAL | H11 | 3.4° | 0.0° |
| H9 | CBC | CAM | H12 | 2.5° | 0.1° |
| H9 | CBC | CAM | H13 | 143.5° | 145.0° |
| H10 | CAL | CAM | H12 | 140.8° | 144.9° |
| H10 | CAL | CAM | H13 | 0.4° | 0.0° |
| H11 | CAL | CAM | H12 | 0.3° | 0.0° |
| H11 | CAL | CAM | H13 | 140.8° | 144.9° |
| H17 | CAJ | CAF | H18 | 0.1° | 0.0° |
| H18 | CAF | CAG | H19 | 0.4° | 0.0° |
| H19 | CAG | CAK | H20 | 0.7° | 0.0° |
