3ZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | PAX | doub | 1.48Å | 1.50Å | |
| OAF | PAX | sing | 1.61Å | 1.56Å | |
| PAX | OAG | sing | 1.61Å | 1.56Å | |
| PAX | CAI | sing | 1.82Å | 1.84Å | |
| OAB | CAO | doub | 1.21Å | 1.22Å | |
| CAI | CAO | sing | 1.51Å | 1.51Å | |
| CAO | NAV | sing | 1.35Å | 1.46Å | |
| NAV | CAJ | sing | 1.47Å | 1.44Å | |
| NAV | CAK | sing | 1.47Å | 1.46Å | |
| CAJ | CAT | sing | 1.54Å | 1.48Å | |
| CAK | CAU | sing | 1.55Å | 1.50Å | |
| OAE | CAT | sing | 1.43Å | 1.36Å | |
| CAT | CAU | sing | 1.55Å | 1.48Å | |
| CAU | N9 | sing | 1.47Å | 1.49Å | |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.39Å | |
| C5 | C6 | sing | 1.41Å | 1.43Å | |
| N3 | C2 | doub | 1.31Å | 1.34Å | |
| C6 | O6 | doub | 1.22Å | 1.39Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C2 | N1 | sing | 1.36Å | 1.36Å | |
| C2 | N2 | sing | 1.37Å | 1.45Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| OAF | H5 | sing | 0.97Å | 0.95Å | |
| OAG | H6 | sing | 0.97Å | 0.95Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAT | H13 | sing | 1.09Å | 1.10Å | |
| OAE | H14 | sing | 0.97Å | 0.95Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | PAX | OAF | 110.3° | 109.4° |
| OAD | PAX | OAG | 111.5° | 109.5° |
| OAD | PAX | CAI | 106.1° | 109.5° |
| OAF | PAX | OAG | 108.1° | 109.5° |
| OAF | PAX | CAI | 111.0° | 109.5° |
| PAX | OAF | H5 | 109.5° | 114.0° |
| OAG | PAX | CAI | 109.9° | 109.5° |
| PAX | OAG | H6 | 109.5° | 114.0° |
| PAX | CAI | CAO | 113.1° | 109.5° |
| PAX | CAI | H7 | 108.6° | 109.5° |
| PAX | CAI | H8 | 108.6° | 109.4° |
| OAB | CAO | CAI | 120.4° | 120.0° |
| OAB | CAO | NAV | 122.3° | 120.0° |
| CAI | CAO | NAV | 117.3° | 120.0° |
| CAO | CAI | H7 | 108.6° | 109.5° |
| CAO | CAI | H8 | 108.6° | 109.5° |
| CAO | NAV | CAJ | 128.4° | 125.7° |
| CAO | NAV | CAK | 123.5° | 125.6° |
| CAJ | NAV | CAK | 108.2° | 108.7° |
| NAV | CAJ | CAT | 107.3° | 107.3° |
| NAV | CAJ | H11 | 110.0° | 109.9° |
| NAV | CAJ | H12 | 110.0° | 109.9° |
| NAV | CAK | CAU | 102.8° | 104.8° |
| NAV | CAK | H9 | 111.1° | 110.3° |
| NAV | CAK | H10 | 111.1° | 110.4° |
| CAJ | CAT | OAE | 109.9° | 110.7° |
| CAJ | CAT | CAU | 105.7° | 102.9° |
| CAT | CAJ | H11 | 110.0° | 109.9° |
| CAT | CAJ | H12 | 110.0° | 109.9° |
| CAJ | CAT | H13 | 110.3° | 110.7° |
| CAK | CAU | CAT | 104.7° | 101.7° |
| CAK | CAU | N9 | 112.1° | 111.0° |
| CAU | CAK | H9 | 111.1° | 110.3° |
| CAU | CAK | H10 | 111.1° | 110.4° |
| CAK | CAU | H15 | 106.2° | 111.0° |
| OAE | CAT | CAU | 108.0° | 110.9° |
| OAE | CAT | H13 | 112.3° | 110.8° |
| CAT | OAE | H14 | 109.5° | 114.0° |
| CAT | CAU | N9 | 120.3° | 111.0° |
| CAU | CAT | H13 | 110.3° | 110.6° |
| CAT | CAU | H15 | 106.3° | 110.9° |
| CAU | N9 | C8 | 128.4° | 126.2° |
| CAU | N9 | C4 | 123.4° | 126.3° |
| N9 | CAU | H15 | 106.3° | 110.9° |
| N9 | C8 | N7 | 109.7° | 109.8° |
| C8 | N9 | C4 | 108.2° | 107.5° |
| N9 | C8 | H1 | 125.1° | 125.1° |
| C8 | N7 | C5 | 107.6° | 109.3° |
| N7 | C8 | H1 | 125.2° | 125.1° |
| N9 | C4 | C5 | 106.8° | 106.1° |
| N9 | C4 | N3 | 134.0° | 134.2° |
| N7 | C5 | C4 | 107.7° | 107.3° |
| N7 | C5 | C6 | 133.7° | 134.1° |
| C5 | C4 | N3 | 119.2° | 119.7° |
| C4 | C5 | C6 | 118.6° | 118.6° |
| C4 | N3 | C2 | 121.5° | 121.2° |
| C5 | C6 | O6 | 121.3° | 120.9° |
| C5 | C6 | N1 | 118.4° | 118.3° |
| N3 | C2 | N1 | 119.8° | 121.9° |
| N3 | C2 | N2 | 119.7° | 119.1° |
| O6 | C6 | N1 | 120.3° | 120.8° |
| C6 | N1 | C2 | 122.5° | 120.3° |
| C6 | N1 | H2 | 118.7° | 119.9° |
| N1 | C2 | N2 | 120.5° | 119.0° |
| C2 | N1 | H2 | 118.7° | 119.8° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| C2 | N2 | H4 | 120.0° | 120.0° |
| H3 | N2 | H4 | 120.0° | 120.0° |
| H7 | CAI | H8 | 109.4° | 109.5° |
| H9 | CAK | H10 | 109.5° | 110.5° |
| H11 | CAJ | H12 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | PAX | OAF | OAG | 122.2° | 120.0° |
| OAD | PAX | OAF | CAI | 117.3° | 120.0° |
| OAD | PAX | OAG | CAI | 117.3° | 120.0° |
| OAD | PAX | CAI | CAO | 67.3° | 55.0° |
| OAD | PAX | OAF | H5 | 0.0° | 60.0° |
| OAD | PAX | OAG | H6 | 0.0° | 180.0° |
| OAD | PAX | CAI | H7 | 172.1° | 65.0° |
| OAD | PAX | CAI | H8 | 53.3° | 175.0° |
| OAF | PAX | OAG | CAI | 121.2° | 120.0° |
| OAF | PAX | CAI | CAO | 172.9° | 175.0° |
| OAF | PAX | OAG | H6 | 121.4° | 60.0° |
| OAF | PAX | CAI | H7 | 52.3° | 54.9° |
| OAF | PAX | CAI | H8 | 66.6° | 65.0° |
| OAG | PAX | CAI | CAO | 53.4° | 65.0° |
| OAG | PAX | OAF | H5 | 122.1° | 60.0° |
| OAG | PAX | CAI | H7 | 67.2° | 175.0° |
| OAG | PAX | CAI | H8 | 173.9° | 55.0° |
| PAX | CAI | CAO | OAB | 84.5° | 80.0° |
| PAX | CAI | CAO | H7 | 120.6° | 120.0° |
| PAX | CAI | CAO | H8 | 120.6° | 119.9° |
| PAX | CAI | CAO | NAV | 94.2° | 100.0° |
| CAI | PAX | OAF | H5 | 117.3° | 180.0° |
| CAI | PAX | OAG | H6 | 117.3° | 60.0° |
| PAX | CAI | H7 | H8 | 118.3° | 119.9° |
| OAB | CAO | CAI | NAV | 178.7° | 180.0° |
| OAB | CAO | NAV | CAJ | 0.8° | 180.0° |
| OAB | CAO | NAV | CAK | 179.9° | 0.3° |
| OAB | CAO | CAI | H7 | 154.9° | 40.0° |
| OAB | CAO | CAI | H8 | 36.0° | 160.0° |
| CAI | CAO | NAV | CAJ | 179.4° | 0.0° |
| CAI | CAO | NAV | CAK | 1.2° | 179.7° |
| CAO | CAI | H7 | H8 | 118.3° | 120.0° |
| CAO | NAV | CAJ | CAK | 179.4° | 179.7° |
| CAO | NAV | CAJ | CAT | 165.6° | 178.9° |
| CAO | NAV | CAK | CAU | 150.1° | 155.9° |
| NAV | CAO | CAI | H7 | 26.4° | 140.0° |
| NAV | CAO | CAI | H8 | 145.3° | 19.9° |
| CAO | NAV | CAK | H9 | 91.0° | 85.4° |
| CAO | NAV | CAK | H10 | 31.2° | 37.0° |
| CAO | NAV | CAJ | H11 | 45.9° | 59.5° |
| CAO | NAV | CAJ | H12 | 74.7° | 61.7° |
| NAV | CAJ | CAT | H11 | 119.7° | 119.5° |
| NAV | CAJ | CAT | H12 | 119.7° | 119.4° |
| CAJ | NAV | CAK | CAU | 29.4° | 23.9° |
| NAV | CAJ | CAT | OAE | 108.4° | 96.2° |
| NAV | CAJ | CAT | CAU | 7.9° | 22.3° |
| CAJ | NAV | CAK | H9 | 89.5° | 94.9° |
| CAJ | NAV | CAK | H10 | 148.3° | 142.7° |
| NAV | CAJ | H11 | H12 | 121.0° | 121.1° |
| NAV | CAJ | CAT | H13 | 127.2° | 140.6° |
| CAK | NAV | CAJ | CAT | 13.8° | 0.8° |
| NAV | CAK | CAU | H9 | 118.9° | 118.8° |
| NAV | CAK | CAU | H10 | 118.9° | 118.8° |
| NAV | CAK | CAU | CAT | 33.7° | 36.9° |
| NAV | CAK | CAU | N9 | 165.8° | 155.1° |
| NAV | CAK | H9 | H10 | 123.1° | 122.3° |
| CAK | NAV | CAJ | H11 | 133.5° | 120.3° |
| CAK | NAV | CAJ | H12 | 105.9° | 118.6° |
| NAV | CAK | CAU | H15 | 78.6° | 81.1° |
| CAJ | CAT | CAU | CAK | 25.9° | 35.5° |
| CAJ | CAT | OAE | CAU | 114.9° | 113.5° |
| CAJ | CAT | OAE | H13 | 123.3° | 123.3° |
| CAJ | CAT | CAU | H13 | 119.3° | 118.3° |
| CAJ | CAT | CAU | N9 | 153.1° | 153.7° |
| CAT | CAJ | H11 | H12 | 121.0° | 121.0° |
| CAJ | CAT | OAE | H14 | 180.0° | 61.5° |
| CAJ | CAT | CAU | H15 | 86.3° | 82.6° |
| CAK | CAU | CAT | OAE | 91.8° | 82.9° |
| CAK | CAU | CAT | N9 | 127.2° | 118.2° |
| CAK | CAU | CAT | H15 | 112.2° | 118.1° |
| CAK | CAU | N9 | H15 | 115.5° | 123.9° |
| CAK | CAU | N9 | C8 | 32.4° | 58.6° |
| CAK | CAU | N9 | C4 | 143.9° | 121.6° |
| CAU | CAK | H9 | H10 | 123.1° | 122.3° |
| CAK | CAU | CAT | H13 | 145.1° | 153.9° |
| OAE | CAT | CAU | H13 | 123.1° | 123.3° |
| OAE | CAT | CAU | N9 | 35.4° | 35.3° |
| OAE | CAT | CAJ | H11 | 131.9° | 144.4° |
| OAE | CAT | CAJ | H12 | 11.2° | 23.3° |
| OAE | CAT | CAU | H15 | 156.1° | 159.0° |
| CAT | CAU | N9 | H15 | 120.7° | 123.8° |
| CAT | CAU | N9 | C8 | 91.3° | 53.8° |
| CAT | CAU | N9 | C4 | 92.4° | 126.0° |
| CAT | CAU | CAK | H9 | 85.3° | 81.9° |
| CAT | CAU | CAK | H10 | 152.6° | 155.7° |
| CAU | CAT | CAJ | H11 | 111.8° | 97.1° |
| CAU | CAT | CAJ | H12 | 127.6° | 141.8° |
| CAU | CAT | OAE | H14 | 65.1° | 175.1° |
| CAU | N9 | C8 | C4 | 176.8° | 179.8° |
| CAU | N9 | C8 | N7 | 177.6° | 180.0° |
| CAU | N9 | C4 | C5 | 177.8° | 179.8° |
| CAU | N9 | C4 | N3 | 2.8° | 0.2° |
| CAU | N9 | C8 | H1 | 2.4° | 0.0° |
| N9 | CAU | CAK | H9 | 46.8° | 36.3° |
| N9 | CAU | CAK | H10 | 75.3° | 86.1° |
| N9 | CAU | CAT | H13 | 87.7° | 88.0° |
| N9 | C8 | N7 | H1 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.4° | 0.4° |
| C8 | N9 | C4 | C5 | 0.9° | 0.1° |
| C8 | N9 | C4 | N3 | 179.8° | 179.6° |
| C8 | N9 | CAU | H15 | 148.0° | 177.5° |
| N7 | C8 | N9 | C4 | 0.8° | 0.2° |
| C8 | N7 | C5 | C4 | 0.1° | 0.4° |
| C8 | N7 | C5 | C6 | 179.6° | 179.6° |
| N9 | C4 | C5 | N7 | 0.6° | 0.3° |
| N9 | C4 | C5 | N3 | 179.4° | 179.7° |
| N9 | C4 | C5 | C6 | 179.8° | 179.7° |
| N9 | C4 | N3 | C2 | 179.3° | 179.6° |
| C4 | N9 | C8 | H1 | 179.2° | 179.8° |
| C4 | N9 | CAU | H15 | 28.3° | 2.2° |
| N7 | C5 | C4 | C6 | 179.6° | 180.0° |
| N7 | C5 | C4 | N3 | 180.0° | 179.9° |
| N7 | C5 | C6 | O6 | 0.8° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| C5 | N7 | C8 | H1 | 179.5° | 179.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | O6 | 179.7° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| C4 | N3 | C2 | N2 | 179.9° | 179.9° |
| C5 | C6 | O6 | N1 | 179.2° | 180.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.1° |
| C5 | C6 | N1 | H2 | 179.7° | 180.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.1° |
| N3 | C2 | N1 | N2 | 179.8° | 179.9° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N2 | H3 | 0.0° | 0.0° |
| N3 | C2 | N2 | H4 | 180.0° | 180.0° |
| O6 | C6 | N1 | C2 | 179.6° | 179.9° |
| O6 | C6 | N1 | H2 | 0.5° | 0.0° |
| C6 | N1 | C2 | H2 | 180.0° | 179.9° |
| C6 | N1 | C2 | N2 | 179.8° | 180.0° |
| N1 | C2 | N2 | H3 | 179.8° | 179.9° |
| N1 | C2 | N2 | H4 | 0.3° | 0.1° |
| N2 | C2 | N1 | H2 | 0.2° | 0.1° |
| C2 | N2 | H3 | H4 | 180.0° | 179.9° |
| H9 | CAK | CAU | H15 | 162.4° | 160.1° |
| H10 | CAK | CAU | H15 | 40.3° | 37.7° |
| H11 | CAJ | CAT | H13 | 7.5° | 21.1° |
| H12 | CAJ | CAT | H13 | 113.2° | 100.0° |
| H13 | CAT | OAE | H14 | 56.7° | 61.7° |
| H13 | CAT | CAU | H15 | 33.0° | 35.8° |
