3L6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.40Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | sing | 1.42Å | 1.40Å | |
| N1 | C2 | sing | 1.36Å | 1.37Å | |
| N2 | C2 | sing | 1.37Å | 1.42Å | |
| C2 | N3 | doub | 1.31Å | 1.32Å | |
| C5 | N7 | sing | 1.35Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.33Å | |
| C4 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | CAM | sing | 1.46Å | 1.45Å | |
| CAM | CAK | sing | 1.53Å | 1.51Å | |
| CAK | NAV | sing | 1.47Å | 1.47Å | |
| CAN | PAX | sing | 1.82Å | 1.85Å | |
| CAN | CAL | sing | 1.53Å | 1.55Å | |
| OAD | PAX | doub | 1.48Å | 1.56Å | |
| NAV | CAL | sing | 1.47Å | 1.47Å | |
| NAV | CAJ | sing | 1.47Å | 1.44Å | |
| OAE | PAX | sing | 1.61Å | 1.51Å | |
| PAX | OAF | sing | 1.61Å | 1.60Å | |
| CAJ | CAI | sing | 1.53Å | 1.47Å | |
| CAI | CAG | sing | 1.53Å | 1.49Å | |
| CAG | NAA | sing | 1.47Å | 1.27Å | |
| NAA | H1 | sing | 1.01Å | 1.00Å | |
| NAA | H2 | sing | 1.01Å | 1.00Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| OAF | H15 | sing | 0.97Å | 0.95Å | |
| OAE | H16 | sing | 0.97Å | 0.95Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 120.5° | 120.8° |
| O6 | C6 | C5 | 121.6° | 120.8° |
| N1 | C6 | C5 | 117.9° | 118.4° |
| C6 | N1 | C2 | 122.7° | 120.3° |
| C6 | N1 | H23 | 118.7° | 119.8° |
| C6 | C5 | N7 | 135.9° | 134.2° |
| C6 | C5 | C4 | 117.4° | 118.6° |
| N1 | C2 | N2 | 119.7° | 119.0° |
| N1 | C2 | N3 | 120.3° | 121.9° |
| C2 | N1 | H23 | 118.7° | 119.8° |
| N2 | C2 | N3 | 120.0° | 119.0° |
| C2 | N2 | H21 | 120.0° | 120.0° |
| C2 | N2 | H22 | 120.0° | 120.0° |
| C2 | N3 | C4 | 120.0° | 121.1° |
| N7 | C5 | C4 | 106.7° | 107.3° |
| C5 | N7 | C8 | 109.1° | 109.4° |
| C5 | C4 | N3 | 121.7° | 119.7° |
| C5 | C4 | N9 | 106.6° | 106.1° |
| N7 | C8 | N9 | 107.0° | 109.8° |
| N7 | C8 | H24 | 126.5° | 125.1° |
| N3 | C4 | N9 | 131.7° | 134.2° |
| C4 | N9 | C8 | 110.6° | 107.5° |
| C4 | N9 | CAM | 124.7° | 126.3° |
| C8 | N9 | CAM | 124.7° | 126.2° |
| N9 | C8 | H24 | 126.5° | 125.1° |
| N9 | CAM | CAK | 110.8° | 109.4° |
| N9 | CAM | H19 | 109.2° | 109.5° |
| N9 | CAM | H20 | 109.1° | 109.5° |
| CAM | CAK | NAV | 108.2° | 109.5° |
| CAM | CAK | H17 | 109.8° | 109.5° |
| CAM | CAK | H18 | 109.8° | 109.4° |
| CAK | CAM | H19 | 109.1° | 109.4° |
| CAK | CAM | H20 | 109.2° | 109.5° |
| CAK | NAV | CAL | 110.5° | 111.0° |
| CAK | NAV | CAJ | 108.2° | 111.0° |
| NAV | CAK | H17 | 109.8° | 109.5° |
| NAV | CAK | H18 | 109.8° | 109.4° |
| PAX | CAN | CAL | 111.2° | 109.5° |
| CAN | PAX | OAD | 109.3° | 109.4° |
| CAN | PAX | OAE | 108.6° | 109.5° |
| CAN | PAX | OAF | 111.1° | 109.5° |
| PAX | CAN | H13 | 109.0° | 109.5° |
| PAX | CAN | H14 | 109.0° | 109.5° |
| CAN | CAL | NAV | 110.7° | 109.5° |
| CAN | CAL | H11 | 109.2° | 109.5° |
| CAN | CAL | H12 | 109.2° | 109.5° |
| CAL | CAN | H13 | 109.0° | 109.5° |
| CAL | CAN | H14 | 109.0° | 109.5° |
| OAD | PAX | OAE | 109.5° | 109.5° |
| OAD | PAX | OAF | 108.8° | 109.5° |
| CAL | NAV | CAJ | 109.7° | 111.0° |
| NAV | CAL | H11 | 109.2° | 109.5° |
| NAV | CAL | H12 | 109.2° | 109.4° |
| NAV | CAJ | CAI | 120.7° | 109.5° |
| NAV | CAJ | H8 | 106.6° | 109.5° |
| NAV | CAJ | H9 | 106.6° | 109.5° |
| OAE | PAX | OAF | 109.5° | 109.5° |
| PAX | OAE | H16 | 109.5° | 114.0° |
| PAX | OAF | H15 | 109.5° | 114.0° |
| CAJ | CAI | CAG | 120.4° | 109.5° |
| CAJ | CAI | H6 | 106.7° | 109.5° |
| CAJ | CAI | H7 | 106.7° | 109.5° |
| CAI | CAJ | H8 | 106.6° | 109.5° |
| CAI | CAJ | H9 | 106.6° | 109.5° |
| CAI | CAG | NAA | 179.7° | 109.5° |
| CAI | CAG | H4 | 90.1° | 109.5° |
| CAI | CAG | H5 | 90.1° | 109.5° |
| CAG | CAI | H6 | 106.7° | 109.5° |
| CAG | CAI | H7 | 106.6° | 109.5° |
| CAG | NAA | H1 | 109.5° | 110.9° |
| CAG | NAA | H2 | 109.5° | 110.9° |
| NAA | CAG | H4 | 90.1° | 109.5° |
| NAA | CAG | H5 | 90.1° | 109.5° |
| H1 | NAA | H2 | 109.4° | 111.0° |
| H4 | CAG | H5 | 109.5° | 109.5° |
| H6 | CAI | H7 | 109.5° | 109.4° |
| H8 | CAJ | H9 | 109.5° | 109.4° |
| H11 | CAL | H12 | 109.5° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.4° |
| H17 | CAK | H18 | 109.5° | 109.5° |
| H19 | CAM | H20 | 109.5° | 109.5° |
| H21 | N2 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 180.0° | 179.9° |
| O6 | C6 | N1 | C2 | 179.8° | 179.9° |
| O6 | C6 | C5 | N7 | 0.1° | 0.1° |
| O6 | C6 | C5 | C4 | 180.0° | 179.9° |
| O6 | C6 | N1 | H23 | 0.2° | 0.1° |
| C6 | N1 | C2 | H23 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| N1 | C6 | C5 | N7 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C6 | C5 | N7 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 179.6° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | N9 | 179.9° | 180.0° |
| C5 | C6 | N1 | H23 | 179.8° | 180.0° |
| N1 | C2 | N2 | N3 | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N2 | H21 | 179.7° | 180.0° |
| N1 | C2 | N2 | H22 | 0.3° | 0.0° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | N2 | H21 | H22 | 180.0° | 179.9° |
| N2 | C2 | N1 | H23 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N9 | 179.7° | 180.0° |
| N3 | C2 | N2 | H21 | 0.0° | 0.1° |
| N3 | C2 | N2 | H22 | 180.0° | 180.0° |
| N3 | C2 | N1 | H23 | 179.7° | 180.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| C5 | N7 | C8 | N9 | 0.2° | 0.6° |
| C5 | N7 | C8 | H24 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.3° |
| C5 | C4 | N3 | N9 | 179.7° | 180.0° |
| C5 | C4 | N9 | C8 | 0.3° | 0.3° |
| C5 | C4 | N9 | CAM | 179.8° | 180.0° |
| N7 | C8 | N9 | C4 | 0.3° | 0.6° |
| N7 | C8 | N9 | H24 | 180.0° | 179.4° |
| N7 | C8 | N9 | CAM | 179.7° | 179.8° |
| N3 | C4 | N9 | C8 | 179.9° | 179.7° |
| N3 | C4 | N9 | CAM | 0.5° | 0.0° |
| C4 | N9 | C8 | CAM | 179.4° | 179.6° |
| C4 | N9 | CAM | CAK | 103.8° | 85.0° |
| C4 | N9 | CAM | H19 | 136.0° | 34.9° |
| C4 | N9 | CAM | H20 | 16.4° | 155.0° |
| C4 | N9 | C8 | H24 | 179.7° | 180.0° |
| C8 | N9 | CAM | CAK | 76.9° | 95.4° |
| C8 | N9 | CAM | H19 | 43.3° | 144.6° |
| C8 | N9 | CAM | H20 | 162.9° | 24.6° |
| N9 | CAM | CAK | H19 | 120.2° | 120.0° |
| N9 | CAM | CAK | H20 | 120.2° | 120.0° |
| N9 | CAM | CAK | NAV | 155.7° | 178.8° |
| N9 | CAM | CAK | H17 | 84.5° | 61.2° |
| N9 | CAM | CAK | H18 | 35.9° | 58.8° |
| N9 | CAM | H19 | H20 | 119.4° | 120.1° |
| CAM | N9 | C8 | H24 | 0.2° | 0.4° |
| CAM | CAK | NAV | H17 | 119.8° | 120.0° |
| CAM | CAK | NAV | H18 | 119.8° | 120.0° |
| CAM | CAK | NAV | CAL | 150.2° | 76.3° |
| CAM | CAK | NAV | CAJ | 89.7° | 159.7° |
| CAM | CAK | H17 | H18 | 120.6° | 120.0° |
| CAK | CAM | H19 | H20 | 119.4° | 120.0° |
| CAK | NAV | CAL | CAN | 41.4° | 170.0° |
| CAK | NAV | CAL | CAJ | 119.2° | 124.0° |
| CAK | NAV | CAJ | CAI | 158.6° | 71.8° |
| CAK | NAV | CAJ | H8 | 79.8° | 168.1° |
| CAK | NAV | CAJ | H9 | 37.0° | 48.2° |
| CAK | NAV | CAL | H11 | 78.8° | 70.0° |
| CAK | NAV | CAL | H12 | 161.5° | 50.0° |
| NAV | CAK | H17 | H18 | 120.6° | 120.0° |
| NAV | CAK | CAM | H19 | 35.5° | 58.8° |
| NAV | CAK | CAM | H20 | 84.1° | 61.2° |
| PAX | CAN | CAL | H13 | 120.3° | 120.0° |
| PAX | CAN | CAL | H14 | 120.3° | 120.0° |
| CAN | PAX | OAD | OAE | 118.8° | 120.0° |
| CAN | PAX | OAD | OAF | 121.5° | 120.0° |
| PAX | CAN | CAL | NAV | 129.2° | 180.0° |
| CAN | PAX | OAE | OAF | 121.5° | 120.0° |
| PAX | CAN | CAL | H11 | 110.6° | 60.0° |
| PAX | CAN | CAL | H12 | 9.0° | 60.0° |
| PAX | CAN | H13 | H14 | 119.2° | 120.0° |
| CAN | PAX | OAF | H15 | 120.4° | 60.0° |
| CAN | PAX | OAE | H16 | 119.3° | 180.0° |
| CAL | CAN | PAX | OAD | 131.0° | 55.0° |
| CAN | CAL | NAV | H11 | 120.2° | 120.0° |
| CAN | CAL | NAV | H12 | 120.2° | 120.0° |
| CAN | CAL | NAV | CAJ | 160.5° | 66.0° |
| CAL | CAN | PAX | OAE | 109.6° | 175.0° |
| CAL | CAN | PAX | OAF | 10.9° | 65.0° |
| CAN | CAL | H11 | H12 | 119.5° | 120.0° |
| CAL | CAN | H13 | H14 | 119.2° | 120.0° |
| OAD | PAX | OAE | OAF | 119.2° | 120.0° |
| OAD | PAX | CAN | H13 | 108.8° | 175.0° |
| OAD | PAX | CAN | H14 | 10.7° | 65.1° |
| OAD | PAX | OAF | H15 | 0.0° | 180.0° |
| OAD | PAX | OAE | H16 | 0.0° | 60.0° |
| CAL | NAV | CAJ | CAI | 38.0° | 164.2° |
| CAL | NAV | CAJ | H8 | 159.6° | 44.2° |
| CAL | NAV | CAJ | H9 | 83.6° | 75.8° |
| NAV | CAL | H11 | H12 | 119.4° | 120.0° |
| NAV | CAL | CAN | H13 | 8.9° | 59.9° |
| NAV | CAL | CAN | H14 | 110.5° | 60.0° |
| CAL | NAV | CAK | H17 | 90.0° | 43.7° |
| CAL | NAV | CAK | H18 | 30.4° | 163.7° |
| NAV | CAJ | CAI | H8 | 121.6° | 120.0° |
| NAV | CAJ | CAI | H9 | 121.6° | 120.0° |
| NAV | CAJ | CAI | CAG | 69.9° | 176.4° |
| NAV | CAJ | CAI | H6 | 168.5° | 63.5° |
| NAV | CAJ | CAI | H7 | 51.6° | 56.4° |
| NAV | CAJ | H8 | H9 | 114.9° | 120.0° |
| CAJ | NAV | CAL | H11 | 40.4° | 54.0° |
| CAJ | NAV | CAL | H12 | 79.3° | 174.0° |
| CAJ | NAV | CAK | H17 | 30.1° | 80.3° |
| CAJ | NAV | CAK | H18 | 150.5° | 39.8° |
| OAE | PAX | CAN | H13 | 10.6° | 65.0° |
| OAE | PAX | CAN | H14 | 130.1° | 54.9° |
| OAE | PAX | OAF | H15 | 119.6° | 60.0° |
| OAF | PAX | CAN | H13 | 131.1° | 55.0° |
| OAF | PAX | CAN | H14 | 109.4° | 175.0° |
| OAF | PAX | OAE | H16 | 119.2° | 60.0° |
| CAJ | CAI | CAG | H6 | 121.6° | 120.0° |
| CAJ | CAI | CAG | H7 | 121.5° | 120.0° |
| CAJ | CAI | CAG | NAA | 131.5° | 180.0° |
| CAJ | CAI | CAG | H4 | 6.2° | 60.0° |
| CAJ | CAI | CAG | H5 | 103.2° | 60.0° |
| CAJ | CAI | H6 | H7 | 115.1° | 119.9° |
| CAI | CAJ | H8 | H9 | 114.9° | 120.0° |
| CAI | CAG | NAA | H4 | 125.3° | 120.0° |
| CAI | CAG | NAA | H5 | 125.3° | 120.0° |
| CAI | CAG | NAA | H1 | 180.0° | 56.1° |
| CAI | CAG | NAA | H2 | 60.0° | 180.0° |
| CAI | CAG | H4 | H5 | 90.1° | 120.0° |
| CAG | CAI | H6 | H7 | 115.0° | 120.0° |
| CAG | CAI | CAJ | H8 | 51.7° | 56.4° |
| CAG | CAI | CAJ | H9 | 168.5° | 63.6° |
| CAG | NAA | H1 | H2 | 120.0° | 123.9° |
| NAA | CAG | H4 | H5 | 90.1° | 120.0° |
| NAA | CAG | CAI | H6 | 106.9° | 60.0° |
| NAA | CAG | CAI | H7 | 10.0° | 60.0° |
| H1 | NAA | CAG | H4 | 54.7° | 176.0° |
| H1 | NAA | CAG | H5 | 54.7° | 63.9° |
| H2 | NAA | CAG | H4 | 174.7° | 60.1° |
| H2 | NAA | CAG | H5 | 65.3° | 60.0° |
| H4 | CAG | CAI | H6 | 127.8° | 180.0° |
| H4 | CAG | CAI | H7 | 115.3° | 60.0° |
| H5 | CAG | CAI | H6 | 18.3° | 60.0° |
| H5 | CAG | CAI | H7 | 135.2° | 179.9° |
| H6 | CAI | CAJ | H8 | 69.9° | 176.4° |
| H6 | CAI | CAJ | H9 | 47.0° | 56.5° |
| H7 | CAI | CAJ | H8 | 173.2° | 63.7° |
| H7 | CAI | CAJ | H9 | 70.0° | 176.4° |
| H11 | CAL | CAN | H13 | 129.1° | 179.9° |
| H11 | CAL | CAN | H14 | 9.6° | 60.0° |
| H12 | CAL | CAN | H13 | 111.2° | 60.0° |
| H12 | CAL | CAN | H14 | 129.3° | 179.9° |
| H17 | CAK | CAM | H19 | 155.3° | 178.8° |
| H17 | CAK | CAM | H20 | 35.7° | 58.8° |
| H18 | CAK | CAM | H19 | 84.3° | 61.2° |
| H18 | CAK | CAM | H20 | 156.1° | 178.9° |
