GJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | sing | 1.55Å | 1.58Å | |
| CAJ | NAI | sing | 1.49Å | 1.53Å | |
| CAK | CAL | sing | 1.55Å | 1.56Å | |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.26Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| NAP | CAG | sing | 1.35Å | 1.31Å | |
| NAI | C2 | sing | 1.38Å | 1.32Å | |
| NAI | CAM | sing | 1.48Å | 1.49Å | |
| NAN | CAL | sing | 1.46Å | 1.47Å | |
| NAN | CAQ | sing | 1.35Å | 1.34Å | |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| CAL | CAM | sing | 1.54Å | 1.57Å | |
| C5 | CAG | sing | 1.47Å | 1.53Å | |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.51Å | 1.44Å | |
| CAS | CAT | sing | 1.53Å | 1.43Å | |
| CAG | OAO | doub | 1.22Å | 1.21Å | |
| CAQ | OAR | doub | 1.21Å | 1.26Å | |
| N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| C4 | NAH | sing | 1.38Å | 1.32Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAT | H2 | sing | 1.09Å | 1.10Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| CAS | H5 | sing | 1.09Å | 1.10Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| NAN | H7 | sing | 0.97Å | 1.00Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| NAH | H15 | sing | 0.97Å | 1.00Å | |
| NAH | H16 | sing | 0.97Å | 1.00Å | |
| NAP | H17 | sing | 0.97Å | 1.00Å | |
| NAP | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | NAI | 101.1° | 103.2° |
| CAJ | CAK | CAL | 103.7° | 102.9° |
| CAJ | CAK | H11 | 110.9° | 110.8° |
| CAJ | CAK | H12 | 110.9° | 110.8° |
| CAK | CAJ | H13 | 111.5° | 110.7° |
| CAK | CAJ | H14 | 111.5° | 110.7° |
| CAJ | NAI | C2 | 124.3° | 111.1° |
| CAJ | NAI | CAM | 113.5° | 105.8° |
| NAI | CAJ | H13 | 111.5° | 110.7° |
| NAI | CAJ | H14 | 111.5° | 110.6° |
| CAK | CAL | NAN | 107.6° | 110.3° |
| CAK | CAL | CAM | 104.1° | 105.1° |
| CAK | CAL | H8 | 111.3° | 110.4° |
| CAL | CAK | H11 | 110.9° | 110.7° |
| CAL | CAK | H12 | 110.9° | 110.7° |
| C6 | N1 | C2 | 118.2° | 121.1° |
| N1 | C6 | C5 | 119.4° | 119.1° |
| N1 | C6 | H1 | 120.4° | 120.5° |
| N1 | C2 | NAI | 114.9° | 118.9° |
| N1 | C2 | N3 | 127.5° | 122.1° |
| C6 | C5 | CAG | 117.6° | 120.9° |
| C6 | C5 | C4 | 119.4° | 118.2° |
| C5 | C6 | H1 | 120.3° | 120.4° |
| NAP | CAG | C5 | 117.1° | 120.0° |
| NAP | CAG | OAO | 127.9° | 120.0° |
| CAG | NAP | H17 | 120.0° | 120.1° |
| CAG | NAP | H18 | 120.0° | 120.0° |
| C2 | NAI | CAM | 122.2° | 111.0° |
| NAI | C2 | N3 | 117.3° | 119.0° |
| NAI | CAM | CAL | 103.1° | 107.1° |
| NAI | CAM | H9 | 111.0° | 109.9° |
| NAI | CAM | H10 | 111.0° | 110.1° |
| CAL | NAN | CAQ | 122.1° | 120.0° |
| NAN | CAL | CAM | 109.8° | 110.3° |
| CAL | NAN | H7 | 118.9° | 120.0° |
| NAN | CAL | H8 | 112.5° | 110.3° |
| NAN | CAQ | CAS | 120.3° | 120.0° |
| NAN | CAQ | OAR | 120.9° | 120.0° |
| CAQ | NAN | H7 | 119.0° | 120.0° |
| C2 | N3 | C4 | 117.4° | 120.8° |
| CAM | CAL | H8 | 111.1° | 110.3° |
| CAL | CAM | H9 | 111.0° | 109.9° |
| CAL | CAM | H10 | 111.0° | 109.9° |
| CAG | C5 | C4 | 123.0° | 120.9° |
| C5 | CAG | OAO | 115.0° | 120.0° |
| C5 | C4 | N3 | 117.7° | 118.8° |
| C5 | C4 | NAH | 125.1° | 120.6° |
| CAQ | CAS | CAT | 131.8° | 109.5° |
| CAS | CAQ | OAR | 118.3° | 120.0° |
| CAQ | CAS | H5 | 103.7° | 109.5° |
| CAQ | CAS | H6 | 103.6° | 109.4° |
| CAS | CAT | H2 | 109.5° | 109.5° |
| CAS | CAT | H3 | 109.5° | 109.5° |
| CAS | CAT | H4 | 109.5° | 109.4° |
| CAT | CAS | H5 | 103.6° | 109.5° |
| CAT | CAS | H6 | 103.6° | 109.5° |
| N3 | C4 | NAH | 117.1° | 120.6° |
| C4 | NAH | H15 | 109.5° | 120.0° |
| C4 | NAH | H16 | 109.5° | 120.0° |
| H2 | CAT | H3 | 109.5° | 109.4° |
| H2 | CAT | H4 | 109.5° | 109.4° |
| H3 | CAT | H4 | 109.5° | 109.5° |
| H5 | CAS | H6 | 109.5° | 109.4° |
| H9 | CAM | H10 | 109.5° | 109.9° |
| H11 | CAK | H12 | 109.5° | 110.6° |
| H13 | CAJ | H14 | 109.5° | 110.7° |
| H15 | NAH | H16 | 109.5° | 120.0° |
| H17 | NAP | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | NAI | H13 | 118.6° | 118.5° |
| CAK | CAJ | NAI | H14 | 118.6° | 118.5° |
| CAJ | CAK | CAL | H11 | 119.1° | 118.4° |
| CAJ | CAK | CAL | H12 | 119.1° | 118.5° |
| CAK | CAJ | NAI | C2 | 164.2° | 159.8° |
| CAK | CAJ | NAI | CAM | 15.4° | 39.2° |
| CAJ | CAK | CAL | NAN | 77.9° | 96.9° |
| CAJ | CAK | CAL | CAM | 38.6° | 22.0° |
| CAJ | CAK | CAL | H8 | 158.3° | 140.9° |
| CAJ | CAK | H11 | H12 | 122.7° | 123.3° |
| CAK | CAJ | H13 | H14 | 123.9° | 123.1° |
| NAI | CAJ | CAK | CAL | 32.5° | 37.4° |
| CAJ | NAI | C2 | N1 | 1.0° | 119.8° |
| CAJ | NAI | C2 | CAM | 179.6° | 117.4° |
| CAJ | NAI | C2 | N3 | 176.1° | 59.8° |
| CAJ | NAI | CAM | CAL | 7.9° | 25.3° |
| CAJ | NAI | CAM | H9 | 111.0° | 94.1° |
| CAJ | NAI | CAM | H10 | 126.9° | 144.8° |
| NAI | CAJ | CAK | H11 | 151.5° | 81.0° |
| NAI | CAJ | CAK | H12 | 86.6° | 155.8° |
| NAI | CAJ | H13 | H14 | 123.9° | 123.0° |
| CAK | CAL | CAM | NAI | 28.5° | 1.2° |
| CAK | CAL | NAN | CAM | 112.7° | 115.7° |
| CAK | CAL | NAN | H8 | 123.0° | 122.2° |
| CAK | CAL | NAN | CAQ | 138.8° | 157.8° |
| CAK | CAL | CAM | H8 | 119.9° | 119.0° |
| CAK | CAL | NAN | H7 | 41.2° | 22.1° |
| CAK | CAL | CAM | H9 | 90.5° | 118.2° |
| CAK | CAL | CAM | H10 | 147.5° | 120.8° |
| CAL | CAK | H11 | H12 | 122.7° | 123.1° |
| CAL | CAK | CAJ | H13 | 151.1° | 155.9° |
| CAL | CAK | CAJ | H14 | 86.2° | 81.0° |
| N1 | C6 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C2 | NAI | 178.7° | 179.7° |
| C6 | N1 | C2 | N3 | 6.8° | 0.1° |
| N1 | C6 | C5 | CAG | 179.8° | 179.7° |
| N1 | C6 | C5 | C4 | 1.5° | 0.7° |
| C2 | N1 | C6 | C5 | 2.1° | 0.5° |
| N1 | C2 | NAI | N3 | 175.1° | 179.6° |
| N1 | C2 | NAI | CAM | 178.6° | 2.4° |
| N1 | C2 | N3 | C4 | 7.1° | 0.4° |
| C2 | N1 | C6 | H1 | 177.9° | 179.9° |
| C6 | C5 | CAG | NAP | 17.5° | 5.7° |
| C6 | C5 | CAG | C4 | 178.6° | 179.5° |
| C6 | C5 | CAG | OAO | 161.2° | 174.2° |
| C6 | C5 | C4 | N3 | 1.1° | 0.4° |
| C6 | C5 | C4 | NAH | 178.7° | 179.5° |
| NAP | CAG | C5 | OAO | 178.7° | 179.9° |
| NAP | CAG | C5 | C4 | 163.9° | 174.7° |
| CAG | NAP | H17 | H18 | 180.0° | 180.0° |
| C2 | NAI | CAM | CAL | 172.5° | 145.9° |
| NAI | C2 | N3 | C4 | 178.5° | 180.0° |
| C2 | NAI | CAM | H9 | 68.6° | 26.5° |
| C2 | NAI | CAM | H10 | 53.5° | 94.6° |
| C2 | NAI | CAJ | H13 | 45.6° | 81.8° |
| C2 | NAI | CAJ | H14 | 77.1° | 41.3° |
| NAI | CAM | CAL | NAN | 86.5° | 120.1° |
| CAM | NAI | C2 | N3 | 3.5° | 177.2° |
| NAI | CAM | CAL | H9 | 119.0° | 119.4° |
| NAI | CAM | CAL | H10 | 119.0° | 119.6° |
| NAI | CAM | CAL | H8 | 148.4° | 117.8° |
| NAI | CAM | H9 | H10 | 122.9° | 121.3° |
| CAM | NAI | CAJ | H13 | 134.1° | 157.7° |
| CAM | NAI | CAJ | H14 | 103.2° | 79.3° |
| CAL | NAN | CAQ | H7 | 180.0° | 179.9° |
| NAN | CAL | CAM | H8 | 125.1° | 122.1° |
| CAL | NAN | CAQ | CAS | 174.7° | 180.0° |
| CAL | NAN | CAQ | OAR | 2.3° | 0.0° |
| NAN | CAL | CAM | H9 | 154.5° | 0.7° |
| NAN | CAL | CAM | H10 | 32.5° | 120.3° |
| NAN | CAL | CAK | H11 | 41.1° | 144.7° |
| NAN | CAL | CAK | H12 | 163.0° | 21.6° |
| CAQ | NAN | CAL | CAM | 108.5° | 86.5° |
| NAN | CAQ | CAS | OAR | 172.6° | 180.0° |
| NAN | CAQ | CAS | CAT | 148.3° | 180.0° |
| NAN | CAQ | CAS | H5 | 25.4° | 60.0° |
| NAN | CAQ | CAS | H6 | 88.9° | 60.0° |
| CAQ | NAN | CAL | H8 | 15.8° | 35.6° |
| C2 | N3 | C4 | C5 | 2.7° | 0.1° |
| C2 | N3 | C4 | NAH | 175.1° | 180.0° |
| CAM | CAL | NAN | H7 | 71.5° | 93.6° |
| CAL | CAM | H9 | H10 | 123.0° | 121.0° |
| CAM | CAL | CAK | H11 | 157.7° | 96.5° |
| CAM | CAL | CAK | H12 | 80.5° | 140.5° |
| CAG | C5 | C4 | N3 | 179.7° | 180.0° |
| CAG | C5 | C4 | NAH | 2.7° | 0.1° |
| CAG | C5 | C6 | H1 | 0.2° | 0.1° |
| C5 | CAG | NAP | H17 | 178.5° | 0.0° |
| C5 | CAG | NAP | H18 | 1.5° | 180.0° |
| C4 | C5 | CAG | OAO | 17.5° | 5.3° |
| C5 | C4 | N3 | NAH | 177.8° | 179.9° |
| C4 | C5 | C6 | H1 | 178.5° | 179.6° |
| C5 | C4 | NAH | H15 | 177.6° | 5.5° |
| C5 | C4 | NAH | H16 | 62.4° | 174.6° |
| CAQ | CAS | CAT | H5 | 122.9° | 120.0° |
| CAQ | CAS | CAT | H6 | 122.8° | 120.0° |
| CAQ | CAS | CAT | H2 | 180.0° | 60.0° |
| CAQ | CAS | CAT | H3 | 60.0° | 180.0° |
| CAQ | CAS | CAT | H4 | 60.0° | 60.0° |
| CAQ | CAS | H5 | H6 | 110.1° | 119.9° |
| CAS | CAQ | NAN | H7 | 5.3° | 0.1° |
| CAT | CAS | CAQ | OAR | 39.2° | 0.0° |
| CAS | CAT | H2 | H3 | 120.0° | 120.0° |
| CAS | CAT | H2 | H4 | 120.0° | 120.0° |
| CAS | CAT | H3 | H4 | 120.0° | 120.0° |
| CAT | CAS | H5 | H6 | 110.1° | 120.0° |
| OAO | CAG | NAP | H17 | 0.0° | 179.9° |
| OAO | CAG | NAP | H18 | 180.0° | 0.0° |
| OAR | CAQ | CAS | H5 | 162.0° | 120.1° |
| OAR | CAQ | CAS | H6 | 83.7° | 120.0° |
| OAR | CAQ | NAN | H7 | 177.7° | 179.9° |
| N3 | C4 | NAH | H15 | 0.0° | 174.4° |
| N3 | C4 | NAH | H16 | 120.0° | 5.5° |
| C4 | NAH | H15 | H16 | 120.0° | 179.9° |
| H2 | CAT | H3 | H4 | 120.0° | 120.0° |
| H2 | CAT | CAS | H5 | 57.2° | NaN° |
| H2 | CAT | CAS | H6 | 57.2° | 60.0° |
| H3 | CAT | CAS | H5 | 177.2° | 60.0° |
| H3 | CAT | CAS | H6 | 62.9° | 60.0° |
| H4 | CAT | CAS | H5 | 62.9° | 60.0° |
| H4 | CAT | CAS | H6 | 177.2° | 180.0° |
| H7 | NAN | CAL | H8 | 164.2° | 144.3° |
| H8 | CAL | CAM | H9 | 29.4° | 122.8° |
| H8 | CAL | CAM | H10 | 92.6° | 1.8° |
| H8 | CAL | CAK | H11 | 82.6° | 22.5° |
| H8 | CAL | CAK | H12 | 39.3° | 100.6° |
| H11 | CAK | CAJ | H13 | 89.8° | 37.5° |
| H11 | CAK | CAJ | H14 | 32.9° | 160.6° |
| H12 | CAK | CAJ | H13 | 32.0° | 85.8° |
| H12 | CAK | CAJ | H14 | 154.8° | 37.4° |
