6WB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PAX | doub | 1.48Å | 1.51Å | |
| OAB | PAX | sing | 1.61Å | 1.53Å | |
| PAX | OAF | sing | 1.61Å | 1.45Å | |
| PAX | CAM | sing | 1.82Å | 1.83Å | |
| CAK | CAM | sing | 1.53Å | 1.53Å | |
| CAK | NAV | sing | 1.47Å | 1.47Å | |
| CAU | OAD | sing | 1.43Å | 1.44Å | |
| CAU | CAI | sing | 1.53Å | 1.44Å | |
| CAU | CAN | sing | 1.53Å | 1.55Å | |
| NAV | CAN | sing | 1.47Å | 1.46Å | |
| NAV | CAJ | sing | 1.47Å | 1.42Å | |
| CAI | OAC | sing | 1.43Å | 1.43Å | |
| CAL | CAJ | sing | 1.53Å | 1.57Å | |
| CAL | N9 | sing | 1.47Å | 1.43Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.33Å | |
| N7 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.44Å | |
| C2 | N1 | sing | 1.36Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | O6 | doub | 1.22Å | 1.20Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| OAF | H13 | sing | 0.97Å | 0.95Å | |
| OAB | H14 | sing | 0.97Å | 0.95Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAU | H17 | sing | 1.09Å | 1.10Å | |
| OAD | H18 | sing | 0.97Å | 0.95Å | |
| CAI | H19 | sing | 1.09Å | 1.10Å | |
| CAI | H20 | sing | 1.09Å | 1.10Å | |
| OAC | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | PAX | OAB | 110.5° | 109.5° |
| OAE | PAX | OAF | 108.9° | 109.4° |
| OAE | PAX | CAM | 109.5° | 109.5° |
| OAB | PAX | OAF | 109.0° | 109.4° |
| OAB | PAX | CAM | 109.2° | 109.5° |
| PAX | OAB | H14 | 109.5° | 114.0° |
| OAF | PAX | CAM | 109.7° | 109.4° |
| PAX | OAF | H13 | 109.5° | 114.0° |
| PAX | CAM | CAK | 111.4° | 109.5° |
| PAX | CAM | H11 | 109.0° | 109.5° |
| PAX | CAM | H12 | 109.0° | 109.4° |
| CAM | CAK | NAV | 110.5° | 109.4° |
| CAM | CAK | H9 | 109.2° | 109.5° |
| CAM | CAK | H10 | 109.2° | 109.4° |
| CAK | CAM | H11 | 109.0° | 109.6° |
| CAK | CAM | H12 | 109.0° | 109.5° |
| CAK | NAV | CAN | 108.2° | 111.0° |
| CAK | NAV | CAJ | 110.9° | 111.0° |
| NAV | CAK | H9 | 109.2° | 109.5° |
| NAV | CAK | H10 | 109.2° | 109.5° |
| OAD | CAU | CAI | 108.5° | 109.4° |
| OAD | CAU | CAN | 109.3° | 109.5° |
| OAD | CAU | H17 | 110.7° | 109.5° |
| CAU | OAD | H18 | 109.5° | 114.0° |
| CAI | CAU | CAN | 108.4° | 109.5° |
| CAU | CAI | OAC | 106.5° | 109.5° |
| CAI | CAU | H17 | 110.7° | 109.4° |
| CAU | CAI | H19 | 110.2° | 109.4° |
| CAU | CAI | H20 | 110.2° | 109.5° |
| CAU | CAN | NAV | 110.1° | 109.5° |
| CAU | CAN | H15 | 109.3° | 109.4° |
| CAU | CAN | H16 | 109.3° | 109.5° |
| CAN | CAU | H17 | 109.3° | 109.5° |
| CAN | NAV | CAJ | 110.4° | 111.0° |
| NAV | CAN | H15 | 109.3° | 109.5° |
| NAV | CAN | H16 | 109.3° | 109.5° |
| NAV | CAJ | CAL | 112.0° | 109.5° |
| NAV | CAJ | H6 | 108.8° | 109.5° |
| NAV | CAJ | H7 | 108.8° | 109.4° |
| OAC | CAI | H19 | 110.2° | 109.5° |
| OAC | CAI | H20 | 110.2° | 109.4° |
| CAI | OAC | H21 | 109.5° | 114.0° |
| CAJ | CAL | N9 | 113.1° | 109.4° |
| CAJ | CAL | H4 | 108.6° | 109.5° |
| CAJ | CAL | H5 | 108.6° | 109.4° |
| CAL | CAJ | H6 | 108.8° | 109.6° |
| CAL | CAJ | H7 | 108.8° | 109.4° |
| CAL | N9 | C8 | 125.7° | 126.2° |
| CAL | N9 | C4 | 127.8° | 126.2° |
| N9 | CAL | H4 | 108.6° | 109.5° |
| N9 | CAL | H5 | 108.6° | 109.5° |
| C8 | N9 | C4 | 106.5° | 107.5° |
| N9 | C8 | N7 | 111.5° | 109.8° |
| N9 | C8 | H1 | 124.2° | 125.1° |
| N9 | C4 | N3 | 132.6° | 134.3° |
| N9 | C4 | C5 | 107.9° | 106.1° |
| C8 | N7 | C5 | 108.4° | 109.3° |
| N7 | C8 | H1 | 124.2° | 125.1° |
| N3 | C4 | C5 | 119.5° | 119.6° |
| C4 | N3 | C2 | 119.9° | 121.2° |
| C4 | C5 | N7 | 105.7° | 107.3° |
| C4 | C5 | C6 | 117.9° | 118.4° |
| N3 | C2 | N1 | 122.6° | 122.2° |
| N3 | C2 | H3 | 118.7° | 118.9° |
| N7 | C5 | C6 | 136.4° | 134.3° |
| C5 | C6 | N1 | 118.3° | 118.1° |
| C5 | C6 | O6 | 120.8° | 120.9° |
| C2 | N1 | C6 | 121.7° | 120.4° |
| C2 | N1 | H2 | 119.1° | 119.8° |
| N1 | C2 | H3 | 118.7° | 118.9° |
| N1 | C6 | O6 | 120.9° | 120.9° |
| C6 | N1 | H2 | 119.1° | 119.8° |
| H4 | CAL | H5 | 109.4° | 109.5° |
| H6 | CAJ | H7 | 109.5° | 109.5° |
| H9 | CAK | H10 | 109.5° | 109.5° |
| H11 | CAM | H12 | 109.5° | 109.5° |
| H15 | CAN | H16 | 109.4° | 109.4° |
| H19 | CAI | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PAX | OAB | OAF | 119.6° | 120.0° |
| OAE | PAX | OAB | CAM | 120.5° | 120.1° |
| OAE | PAX | OAF | CAM | 119.9° | 120.0° |
| OAE | PAX | CAM | CAK | 66.1° | 54.9° |
| OAE | PAX | CAM | H11 | 173.6° | 175.0° |
| OAE | PAX | CAM | H12 | 54.2° | 65.1° |
| OAE | PAX | OAF | H13 | 0.0° | 180.0° |
| OAE | PAX | OAB | H14 | 0.0° | 60.0° |
| OAB | PAX | OAF | CAM | 119.5° | 120.0° |
| OAB | PAX | CAM | CAK | 55.0° | 175.0° |
| OAB | PAX | CAM | H11 | 65.2° | 64.9° |
| OAB | PAX | CAM | H12 | 175.3° | 55.0° |
| OAB | PAX | OAF | H13 | 120.6° | 60.0° |
| OAF | PAX | CAM | CAK | 174.4° | 65.0° |
| OAF | PAX | CAM | H11 | 54.1° | 55.0° |
| OAF | PAX | CAM | H12 | 65.3° | 175.0° |
| OAF | PAX | OAB | H14 | 119.6° | 60.0° |
| PAX | CAM | CAK | H11 | 120.3° | 120.0° |
| PAX | CAM | CAK | H12 | 120.3° | 119.9° |
| PAX | CAM | CAK | NAV | 179.3° | 175.6° |
| PAX | CAM | CAK | H9 | 59.1° | 55.5° |
| PAX | CAM | CAK | H10 | 60.5° | 64.5° |
| PAX | CAM | H11 | H12 | 119.1° | 119.9° |
| CAM | PAX | OAF | H13 | 119.9° | 60.0° |
| CAM | PAX | OAB | H14 | 120.6° | 180.0° |
| CAM | CAK | NAV | H9 | 120.2° | 120.1° |
| CAM | CAK | NAV | H10 | 120.2° | 119.9° |
| CAM | CAK | NAV | CAN | 47.0° | 66.0° |
| CAM | CAK | NAV | CAJ | 74.2° | 170.1° |
| CAM | CAK | H9 | H10 | 119.5° | 120.0° |
| CAK | CAM | H11 | H12 | 119.1° | 120.1° |
| CAK | NAV | CAN | CAU | 114.2° | 57.4° |
| CAK | NAV | CAN | CAJ | 121.5° | 123.9° |
| CAK | NAV | CAJ | CAL | 74.1° | 171.5° |
| CAK | NAV | CAJ | H6 | 46.3° | 68.4° |
| CAK | NAV | CAJ | H7 | 165.5° | 51.6° |
| NAV | CAK | H9 | H10 | 119.5° | 120.0° |
| NAV | CAK | CAM | H11 | 60.4° | 64.4° |
| NAV | CAK | CAM | H12 | 59.0° | 55.7° |
| CAK | NAV | CAN | H15 | 5.9° | 62.6° |
| CAK | NAV | CAN | H16 | 125.6° | 177.4° |
| OAD | CAU | CAI | CAN | 118.6° | 120.0° |
| OAD | CAU | CAI | H17 | 121.6° | 119.9° |
| OAD | CAU | CAN | H17 | 121.2° | 120.0° |
| OAD | CAU | CAN | NAV | 177.0° | 68.1° |
| OAD | CAU | CAI | OAC | 47.2° | 65.0° |
| OAD | CAU | CAN | H15 | 56.9° | 171.8° |
| OAD | CAU | CAN | H16 | 62.9° | 51.9° |
| OAD | CAU | CAI | H19 | 72.3° | 175.0° |
| OAD | CAU | CAI | H20 | 166.8° | 55.0° |
| CAI | CAU | CAN | H17 | 120.7° | 120.0° |
| CAI | CAU | CAN | NAV | 64.9° | 171.9° |
| CAU | CAI | OAC | H19 | 119.6° | 120.0° |
| CAU | CAI | OAC | H20 | 119.5° | 120.0° |
| CAI | CAU | CAN | H15 | 175.0° | 51.9° |
| CAI | CAU | CAN | H16 | 55.2° | 68.0° |
| CAI | CAU | OAD | H18 | 180.0° | 64.4° |
| CAU | CAI | H19 | H20 | 121.4° | 120.0° |
| CAU | CAI | OAC | H21 | 180.0° | 180.0° |
| CAU | CAN | NAV | H15 | 120.1° | 120.0° |
| CAU | CAN | NAV | H16 | 120.1° | 120.1° |
| CAU | CAN | NAV | CAJ | 124.2° | 66.5° |
| CAN | CAU | CAI | OAC | 71.3° | 175.0° |
| CAU | CAN | H15 | H16 | 119.7° | 120.0° |
| CAN | CAU | OAD | H18 | 62.0° | 55.6° |
| CAN | CAU | CAI | H19 | 169.1° | 55.0° |
| CAN | CAU | CAI | H20 | 48.2° | 65.0° |
| CAN | NAV | CAJ | CAL | 166.0° | 64.6° |
| CAN | NAV | CAJ | H6 | 73.6° | 55.5° |
| CAN | NAV | CAJ | H7 | 45.6° | 175.5° |
| CAN | NAV | CAK | H9 | 73.2° | 54.1° |
| CAN | NAV | CAK | H10 | 167.2° | 174.1° |
| NAV | CAN | H15 | H16 | 119.7° | 120.0° |
| NAV | CAN | CAU | H17 | 55.8° | 51.9° |
| NAV | CAJ | CAL | H6 | 120.4° | 120.1° |
| NAV | CAJ | CAL | H7 | 120.4° | 119.9° |
| NAV | CAJ | CAL | N9 | 176.6° | 180.0° |
| NAV | CAJ | CAL | H4 | 62.9° | 60.0° |
| NAV | CAJ | CAL | H5 | 56.0° | 60.1° |
| NAV | CAJ | H6 | H7 | 118.8° | 120.0° |
| CAJ | NAV | CAK | H9 | 165.6° | 69.8° |
| CAJ | NAV | CAK | H10 | 46.0° | 50.2° |
| CAJ | NAV | CAN | H15 | 115.7° | 173.5° |
| CAJ | NAV | CAN | H16 | 4.1° | 53.5° |
| OAC | CAI | CAU | H17 | 168.9° | 55.0° |
| OAC | CAI | H19 | H20 | 121.4° | 120.0° |
| CAJ | CAL | N9 | H4 | 120.6° | 120.0° |
| CAJ | CAL | N9 | H5 | 120.6° | 119.9° |
| CAJ | CAL | N9 | C8 | 95.5° | 95.1° |
| CAJ | CAL | N9 | C4 | 85.3° | 85.4° |
| CAJ | CAL | H4 | H5 | 118.4° | 120.0° |
| CAL | CAJ | H6 | H7 | 118.8° | 120.0° |
| CAL | N9 | C8 | C4 | 179.4° | 179.6° |
| CAL | N9 | C8 | N7 | 179.8° | 180.0° |
| CAL | N9 | C4 | N3 | 0.6° | 0.4° |
| CAL | N9 | C4 | C5 | 179.6° | 180.0° |
| CAL | N9 | C8 | H1 | 0.2° | 0.3° |
| N9 | CAL | H4 | H5 | 118.4° | 120.0° |
| N9 | CAL | CAJ | H6 | 56.2° | 60.0° |
| N9 | CAL | CAJ | H7 | 63.0° | 60.0° |
| N9 | C8 | N7 | H1 | 180.0° | 179.7° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| C8 | N9 | C4 | C5 | 0.3° | 0.4° |
| N9 | C8 | N7 | C5 | 0.3° | 0.2° |
| C8 | N9 | CAL | H4 | 143.9° | 25.0° |
| C8 | N9 | CAL | H5 | 25.1° | 145.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.4° |
| N9 | C4 | N3 | C5 | 179.7° | 179.6° |
| N9 | C4 | N3 | C2 | 179.6° | 179.7° |
| N9 | C4 | C5 | N7 | 0.1° | 0.3° |
| N9 | C4 | C5 | C6 | 179.6° | 179.8° |
| C4 | N9 | C8 | H1 | 179.6° | 179.9° |
| C4 | N9 | CAL | H4 | 35.3° | 154.5° |
| C4 | N9 | CAL | H5 | 154.2° | 34.5° |
| C8 | N7 | C5 | C4 | 0.1° | 0.1° |
| C8 | N7 | C5 | C6 | 179.7° | 179.9° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | N3 | C2 | N1 | 0.0° | 0.1° |
| C4 | N3 | C2 | H3 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C4 | C5 | N7 | C6 | 179.6° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| N3 | C2 | N1 | H3 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.0° | 0.1° |
| N3 | C2 | N1 | H2 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 179.8° | 180.0° |
| N7 | C5 | C6 | O6 | 0.5° | 0.1° |
| C5 | N7 | C8 | H1 | 179.7° | 179.9° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C5 | C6 | N1 | O6 | 179.7° | 179.9° |
| C5 | C6 | N1 | H2 | 179.8° | 180.0° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | O6 | 179.9° | 180.0° |
| C6 | N1 | C2 | H3 | 180.0° | 180.0° |
| O6 | C6 | N1 | H2 | 0.1° | 0.1° |
| H2 | N1 | C2 | H3 | 0.0° | 0.0° |
| H4 | CAL | CAJ | H6 | 176.7° | 180.0° |
| H4 | CAL | CAJ | H7 | 57.5° | 60.0° |
| H5 | CAL | CAJ | H6 | 64.4° | 60.0° |
| H5 | CAL | CAJ | H7 | 176.4° | 180.0° |
| H9 | CAK | CAM | H11 | 179.4° | 175.5° |
| H9 | CAK | CAM | H12 | 61.1° | 64.4° |
| H10 | CAK | CAM | H11 | 59.7° | 55.5° |
| H10 | CAK | CAM | H12 | 179.2° | 175.6° |
| H15 | CAN | CAU | H17 | 64.3° | 68.1° |
| H16 | CAN | CAU | H17 | 175.9° | 171.9° |
| H17 | CAU | OAD | H18 | 58.4° | 175.7° |
| H17 | CAU | CAI | H19 | 49.3° | 65.1° |
| H17 | CAU | CAI | H20 | 71.6° | 175.0° |
| H19 | CAI | OAC | H21 | 60.5° | 60.0° |
| H20 | CAI | OAC | H21 | 60.5° | 60.0° |
