global_ _lib_name ? _lib_version ? _lib_update ? # ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level LG1 LG1 'unknown ' . 21 12 . LG2 LG2 'unknown ' . 16 10 . LIG LIG 'unknown ' . 12 6 . # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # data_comp_LG1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z LG1 C C CH3 0.000 3.382 3.584 2.273 LG1 H1 H HCH3 0.000 3.834 3.973 1.362 LG1 H2 H HCH3 0.000 4.054 2.820 2.661 LG1 H3 H HCH3 0.000 3.338 4.402 2.990 LG1 C1 C CR5 0.000 2.006 3.044 2.003 LG1 C3 C CR5 0.000 0.847 3.749 1.682 LG1 N1 N NR15 0.000 -0.130 2.826 1.534 LG1 H H HNR5 0.000 -1.107 2.969 1.300 LG1 N N NRD5 0.000 0.316 1.556 1.738 LG1 C2 C CR15 0.000 1.608 1.697 2.021 LG1 H4 H HCR 0.000 2.245 0.840 2.235 LG1 C4 C CR6 0.000 0.586 5.191 1.507 LG1 C8 C CR16 0.000 1.019 6.113 2.448 LG1 H8 H HCR 0.000 1.563 5.829 3.348 LG1 C7 C CR16 0.000 0.752 7.452 2.240 LG1 H7 H HCR 0.000 1.070 8.214 2.949 LG1 N2 N NRD6 0.000 0.094 7.920 1.175 LG1 C6 C CR16 0.000 -0.317 7.020 0.276 LG1 H6 H HCR 0.000 -0.849 7.434 -0.579 LG1 C5 C CR16 0.000 -0.098 5.662 0.396 LG1 H5 H HCR 0.000 -0.461 4.984 -0.376 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LG1 C n/a C1 START LG1 H1 C . . LG1 H2 C . . LG1 H3 C . . LG1 C1 C C3 . LG1 C3 C1 C4 . LG1 N1 C3 N . LG1 H N1 . . LG1 N N1 C2 . LG1 C2 N H4 . LG1 H4 C2 . . LG1 C4 C3 C8 . LG1 C8 C4 C7 . LG1 H8 C8 . . LG1 C7 C8 N2 . LG1 H7 C7 . . LG1 N2 C7 C6 . LG1 C6 N2 C5 . LG1 H6 C6 . . LG1 C5 C6 H5 . LG1 H5 C5 . END LG1 C1 C2 . ADD LG1 C4 C5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LG1 C1 C single 1.502 0.018 LG1 C1 C2 aromatic 1.402 0.014 LG1 C2 N aromatic 1.329 0.010 LG1 N N1 aromatic 1.365 0.015 LG1 H N1 single 1.015 0.020 LG1 N1 C3 aromatic 1.353 0.009 LG1 C3 C1 aromatic 1.391 0.022 LG1 C4 C3 aromatic 1.476 0.011 LG1 C4 C5 aromatic 1.391 0.014 LG1 C5 C6 aromatic 1.381 0.011 LG1 C6 N2 aromatic 1.334 0.011 LG1 N2 C7 aromatic 1.334 0.011 LG1 C7 C8 aromatic 1.381 0.011 LG1 C8 C4 aromatic 1.391 0.014 LG1 H1 C single 1.089 0.020 LG1 H2 C single 1.089 0.020 LG1 H3 C single 1.089 0.020 LG1 H4 C2 single 1.089 0.020 LG1 H5 C5 single 1.089 0.020 LG1 H6 C6 single 1.089 0.020 LG1 H7 C7 single 1.089 0.020 LG1 H8 C8 single 1.089 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LG1 H1 C H2 107.0 3.0 LG1 H1 C H3 107.4 3.0 LG1 H2 C H3 108.5 3.0 LG1 H1 C C1 111.0 3.0 LG1 H2 C C1 112.2 3.0 LG1 H3 C C1 110.6 3.0 LG1 C C1 C3 128.4 1.1 LG1 C C1 C2 126.9 3.0 LG1 C3 C1 C2 104.5 0.7 LG1 C1 C3 N1 106.3 0.6 LG1 C1 C3 C4 131.5 1.5 LG1 N1 C3 C4 121.5 1.3 LG1 C3 N1 H 128.6 3.0 LG1 C3 N1 N 112.7 0.5 LG1 H N1 N 118.8 3.0 LG1 N1 N C2 105.2 1.6 LG1 N C2 H4 121.8 3.0 LG1 N C2 C1 111.9 0.9 LG1 H4 C2 C1 126.3 3.0 LG1 C3 C4 C8 120.7 0.9 LG1 C3 C4 C5 120.7 0.9 LG1 C8 C4 C5 118.7 0.9 LG1 C4 C8 H8 122.9 3.0 LG1 C4 C8 C7 119.0 0.6 LG1 H8 C8 C7 118.4 3.0 LG1 C8 C7 H7 121.5 3.0 LG1 C8 C7 N2 123.8 0.9 LG1 H7 C7 N2 114.7 3.0 LG1 C7 N2 C6 116.6 1.1 LG1 N2 C6 H6 115.0 3.0 LG1 N2 C6 C5 123.8 0.9 LG1 H6 C6 C5 121.3 3.0 LG1 C6 C5 H5 119.9 3.0 LG1 C6 C5 C4 119.0 0.6 LG1 H5 C5 C4 121.4 3.0 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LG1 other-001 H1 C C1 C3 0.0 1000000.0 10 LG1 CONST_ring5A-5 C2 C1 C3 N1 0.0 1000000.0 0 LG1 CONST_ring5A-4 C3 C1 C2 N 0.0 1000000.0 0 LG1 CONST_ring5A-1 C1 C3 N1 N 0.0 1000000.0 0 LG1 qmf-01 C1 C3 C4 C8 180.0 1000000.0 2 LG1 CONST_ring5A-2 C3 N1 N C2 0.0 1000000.0 0 LG1 CONST_ring5A-3 N1 N C2 C1 0.0 1000000.0 0 LG1 CONST_ring6A-6 C5 C4 C8 C7 0.0 1000000.0 0 LG1 CONST_ring6A-5 C8 C4 C5 C6 0.0 1000000.0 0 LG1 CONST_ring6A-1 C4 C8 C7 N2 0.0 1000000.0 0 LG1 CONST_ring6A-2 C8 C7 N2 C6 0.0 1000000.0 0 LG1 CONST_ring6A-3 C7 N2 C6 C5 0.0 1000000.0 0 LG1 CONST_ring6A-4 N2 C6 C5 C4 0.0 1000000.0 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd LG1 csd-C3 C3 0.020 LG1 csd-C3 C1 0.020 LG1 csd-C3 N1 0.020 LG1 csd-C3 C4 0.020 LG1 csd-C4 C4 0.020 LG1 csd-C4 C3 0.020 LG1 csd-C4 C8 0.020 LG1 csd-C4 C5 0.020 LG1 qm-C1 C1 0.020 LG1 qm-C1 C 0.020 LG1 qm-C1 C3 0.020 LG1 qm-C1 C2 0.020 LG1 qm-C2 C2 0.020 LG1 qm-C2 C1 0.020 LG1 qm-C2 N 0.020 LG1 qm-C2 H4 0.020 LG1 qm-C5 C5 0.020 LG1 qm-C5 C4 0.020 LG1 qm-C5 C6 0.020 LG1 qm-C5 H5 0.020 LG1 qm-C6 C6 0.020 LG1 qm-C6 N2 0.020 LG1 qm-C6 C5 0.020 LG1 qm-C6 H6 0.020 LG1 qm-C7 C7 0.020 LG1 qm-C7 C8 0.020 LG1 qm-C7 N2 0.020 LG1 qm-C7 H7 0.020 LG1 qm-C8 C8 0.020 LG1 qm-C8 C4 0.020 LG1 qm-C8 C7 0.020 LG1 qm-C8 H8 0.020 LG1 qm-N1 N1 0.020 LG1 qm-N1 C3 0.020 LG1 qm-N1 N 0.020 LG1 qm-N1 H 0.020 LG1 ring5A-1 C1 0.020 LG1 ring5A-1 C3 0.020 LG1 ring5A-1 N1 0.020 LG1 ring5A-1 N 0.020 LG1 ring5A-2 C3 0.020 LG1 ring5A-2 N1 0.020 LG1 ring5A-2 N 0.020 LG1 ring5A-2 C2 0.020 LG1 ring5A-3 N1 0.020 LG1 ring5A-3 N 0.020 LG1 ring5A-3 C2 0.020 LG1 ring5A-3 C1 0.020 LG1 ring5A-4 N 0.020 LG1 ring5A-4 C2 0.020 LG1 ring5A-4 C1 0.020 LG1 ring5A-4 C3 0.020 LG1 ring5A-5 C2 0.020 LG1 ring5A-5 C1 0.020 LG1 ring5A-5 C3 0.020 LG1 ring5A-5 N1 0.020 LG1 ring6A-1 C4 0.020 LG1 ring6A-1 C8 0.020 LG1 ring6A-1 C7 0.020 LG1 ring6A-1 N2 0.020 LG1 ring6A-2 C8 0.020 LG1 ring6A-2 C7 0.020 LG1 ring6A-2 N2 0.020 LG1 ring6A-2 C6 0.020 LG1 ring6A-3 C7 0.020 LG1 ring6A-3 N2 0.020 LG1 ring6A-3 C6 0.020 LG1 ring6A-3 C5 0.020 LG1 ring6A-4 N2 0.020 LG1 ring6A-4 C6 0.020 LG1 ring6A-4 C5 0.020 LG1 ring6A-4 C4 0.020 LG1 ring6A-5 C6 0.020 LG1 ring6A-5 C5 0.020 LG1 ring6A-5 C4 0.020 LG1 ring6A-5 C8 0.020 LG1 ring6A-6 C5 0.020 LG1 ring6A-6 C4 0.020 LG1 ring6A-6 C8 0.020 LG1 ring6A-6 C7 0.020 data_comp_LG2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z LG2 N N NH2 0.000 1.949 1.335 1.882 LG2 H H HNH2 0.000 2.056 0.389 2.233 LG2 H1 H HNH2 0.000 2.687 2.002 2.084 LG2 C C CR5 0.000 0.860 1.659 1.181 LG2 N3 N NR56 0.000 0.652 2.936 0.673 LG2 C1 C CR56 0.000 -0.577 2.839 0.024 LG2 N2 N NRD5 0.000 -1.068 1.613 0.131 LG2 N1 N NRD5 0.000 -0.153 0.862 0.867 LG2 C5 C CR16 0.000 1.371 4.115 0.707 LG2 H5 H HCR 0.000 2.323 4.106 1.235 LG2 C4 C CR16 0.000 0.876 5.212 0.096 LG2 H4 H HCR 0.000 1.430 6.149 0.113 LG2 C3 C CR16 0.000 -0.366 5.151 -0.571 LG2 H3 H HCR 0.000 -0.742 6.051 -1.056 LG2 C2 C CR16 0.000 -1.084 3.995 -0.612 LG2 H2 H HCR 0.000 -2.045 3.920 -1.119 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LG2 N n/a C START LG2 H N . . LG2 H1 N . . LG2 C N N3 . LG2 N3 C C5 . LG2 C1 N3 N2 . LG2 N2 C1 N1 . LG2 N1 N2 . . LG2 C5 N3 C4 . LG2 H5 C5 . . LG2 C4 C5 C3 . LG2 H4 C4 . . LG2 C3 C4 C2 . LG2 H3 C3 . . LG2 C2 C3 H2 . LG2 H2 C2 . END LG2 C N1 . ADD LG2 C1 C2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LG2 C N single 1.335 0.015 LG2 C N1 double 1.327 0.009 LG2 N1 N2 single 1.395 0.017 LG2 N2 C1 double 1.323 0.013 LG2 C1 C2 single 1.414 0.015 LG2 C2 C3 double 1.363 0.017 LG2 C3 C4 single 1.412 0.019 LG2 C4 C5 double 1.349 0.011 LG2 C5 N3 single 1.380 0.011 LG2 N3 C single 1.392 0.020 LG2 C1 N3 single 1.391 0.011 LG2 H N single 1.015 0.020 LG2 H1 N single 1.015 0.020 LG2 H2 C2 single 1.089 0.020 LG2 H3 C3 single 1.089 0.020 LG2 H4 C4 single 1.089 0.020 LG2 H5 C5 single 1.089 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LG2 H N H1 117.000 3.000 LG2 H N C 118.800 3.000 LG2 H1 N C 121.300 3.000 LG2 N C N3 122.400 1.400 LG2 N C N1 127.000 1.100 LG2 N3 C N1 110.800 0.900 LG2 C N3 C1 103.800 3.000 LG2 C N3 C5 134.200 3.000 LG2 C1 N3 C5 122.000 1.000 LG2 N3 C1 N2 110.600 3.000 LG2 N3 C1 C2 118.300 0.900 LG2 N2 C1 C2 132.600 2.100 LG2 C1 N2 N1 107.100 0.900 LG2 N2 N1 C 107.700 0.800 LG2 N3 C5 H5 117.500 3.000 LG2 N3 C5 C4 119.300 1.100 LG2 H5 C5 C4 123.200 3.000 LG2 C5 C4 H4 120.400 3.000 LG2 C5 C4 C3 120.100 1.100 LG2 H4 C4 C3 119.500 3.000 LG2 C4 C3 H3 118.600 3.000 LG2 C4 C3 C2 121.100 0.900 LG2 H3 C3 C2 120.400 3.000 LG2 C3 C2 H2 122.500 3.000 LG2 C3 C2 C1 119.700 1.300 LG2 H2 C2 C1 118.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LG2 qmf-01 H N C N3 180.000 1000000.000 2 LG2 CONST_ring5A-5 N1 C N3 C1 0.000 0.000 0 LG2 CONST_ring5A-4 N3 C N1 N2 0.000 0.000 0 LG2 CONST_ring6A-6 C5 N3 C1 C2 0.000 0.000 0 LG2 CONST_ring6A-5 C1 N3 C5 C4 0.000 0.000 0 LG2 CONST_ring5A-2 N3 C1 N2 N1 0.000 0.000 0 LG2 CONST_ring6A-1 N3 C1 C2 C3 0.000 0.000 0 LG2 CONST_ring5A-3 C1 N2 N1 C 0.000 0.000 0 LG2 CONST_ring6A-4 N3 C5 C4 C3 0.000 0.000 0 LG2 CONST_ring6A-3 C5 C4 C3 C2 0.000 0.000 0 LG2 CONST_ring6A-2 C4 C3 C2 C1 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd LG2 csd-C C 0.020 LG2 csd-C N 0.020 LG2 csd-C N3 0.020 LG2 csd-C N1 0.020 LG2 qm-C1 C1 0.020 LG2 qm-C1 N3 0.020 LG2 qm-C1 N2 0.020 LG2 qm-C1 C2 0.020 LG2 qm-C2 C2 0.020 LG2 qm-C2 C1 0.020 LG2 qm-C2 C3 0.020 LG2 qm-C2 H2 0.020 LG2 qm-C3 C3 0.020 LG2 qm-C3 C4 0.020 LG2 qm-C3 C2 0.020 LG2 qm-C3 H3 0.020 LG2 qm-C4 C4 0.020 LG2 qm-C4 C5 0.020 LG2 qm-C4 C3 0.020 LG2 qm-C4 H4 0.020 LG2 qm-C5 C5 0.020 LG2 qm-C5 N3 0.020 LG2 qm-C5 C4 0.020 LG2 qm-C5 H5 0.020 LG2 qm-N N 0.020 LG2 qm-N C 0.020 LG2 qm-N H 0.020 LG2 qm-N H1 0.020 LG2 qm-N3 N3 0.020 LG2 qm-N3 C 0.020 LG2 qm-N3 C1 0.020 LG2 qm-N3 C5 0.020 LG2 qmf-01 H 0.020 LG2 qmf-01 N 0.020 LG2 qmf-01 C 0.020 LG2 qmf-01 N3 0.020 LG2 ring5A-1 C 0.020 LG2 ring5A-1 N3 0.020 LG2 ring5A-1 C1 0.020 LG2 ring5A-1 N2 0.020 LG2 ring5A-2 N3 0.020 LG2 ring5A-2 C1 0.020 LG2 ring5A-2 N2 0.020 LG2 ring5A-2 N1 0.020 LG2 ring5A-3 C1 0.020 LG2 ring5A-3 N2 0.020 LG2 ring5A-3 N1 0.020 LG2 ring5A-3 C 0.020 LG2 ring5A-4 N2 0.020 LG2 ring5A-4 N1 0.020 LG2 ring5A-4 C 0.020 LG2 ring5A-4 N3 0.020 LG2 ring5A-5 N1 0.020 LG2 ring5A-5 C 0.020 LG2 ring5A-5 N3 0.020 LG2 ring5A-5 C1 0.020 LG2 ring6A-1 N3 0.020 LG2 ring6A-1 C1 0.020 LG2 ring6A-1 C2 0.020 LG2 ring6A-1 C3 0.020 LG2 ring6A-2 C1 0.020 LG2 ring6A-2 C2 0.020 LG2 ring6A-2 C3 0.020 LG2 ring6A-2 C4 0.020 LG2 ring6A-3 C2 0.020 LG2 ring6A-3 C3 0.020 LG2 ring6A-3 C4 0.020 LG2 ring6A-3 C5 0.020 LG2 ring6A-4 C3 0.020 LG2 ring6A-4 C4 0.020 LG2 ring6A-4 C5 0.020 LG2 ring6A-4 N3 0.020 LG2 ring6A-5 C4 0.020 LG2 ring6A-5 C5 0.020 LG2 ring6A-5 N3 0.020 LG2 ring6A-5 C1 0.020 LG2 ring6A-6 C5 0.020 LG2 ring6A-6 N3 0.020 LG2 ring6A-6 C1 0.020 LG2 ring6A-6 C2 0.020 # data_comp_LIG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z LIG O O O 0.000 2.562 -0.479 -1.997 LIG C C C 0.000 2.856 0.046 -0.926 LIG N1 N NH1 0.000 4.085 0.112 -0.405 LIG H5 H H 0.000 4.920 -0.267 -0.841 LIG C2 C CH2 0.000 4.112 0.799 0.881 LIG H3 H H 0.000 4.507 0.166 1.675 LIG H4 H H 0.000 4.769 1.666 0.858 LIG C1 C CH2 0.000 2.648 1.170 1.099 LIG H1 H H 0.000 2.233 0.738 2.008 LIG H2 H H 0.000 2.500 2.244 1.205 LIG N N NH1 0.000 1.996 0.643 -0.093 LIG H H H 0.000 0.998 0.729 -0.255 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LIG O n/a C START LIG C O N . LIG N1 C2 H5 . LIG H5 N1 . END LIG C2 C1 N1 . LIG H3 C2 . . LIG H4 C2 . . LIG C1 N C2 . LIG H1 C1 . . LIG H2 C1 . . LIG N C C1 . LIG H N . . LIG C N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LIG C O double 1.229 0.013 LIG C N single 1.338 0.014 LIG N C1 single 1.457 0.013 LIG C1 C2 single 1.525 0.016 LIG C2 N1 single 1.457 0.013 LIG N1 C single 1.338 0.014 LIG H N single 1.015 0.020 LIG H1 C1 single 1.089 0.020 LIG H2 C1 single 1.089 0.020 LIG H3 C2 single 1.089 0.020 LIG H4 C2 single 1.089 0.020 LIG H5 N1 single 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LIG O C N1 125.700 1.000 LIG O C N 125.700 1.000 LIG N1 C N 109.000 1.200 LIG C N1 H5 124.700 3.000 LIG C N1 C2 112.100 1.200 LIG H5 N1 C2 122.600 3.000 LIG N1 C2 H3 112.200 3.000 LIG N1 C2 H4 111.700 3.000 LIG N1 C2 C1 102.400 1.100 LIG H3 C2 H4 105.100 3.000 LIG H3 C2 C1 112.700 3.000 LIG H4 C2 C1 112.900 3.000 LIG C2 C1 H1 112.900 3.000 LIG C2 C1 H2 112.700 3.000 LIG C2 C1 N 102.400 1.100 LIG H1 C1 H2 105.100 3.000 LIG H1 C1 N 111.700 3.000 LIG H2 C1 N 112.100 3.000 LIG C1 N H 122.600 3.000 LIG C1 N C 112.100 1.200 LIG H N C 124.700 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LIG qmf-01 N C N1 C2 180.000 1000000.000 2 LIG qmf-02 N1 C N C1 180.000 1000000.000 2 LIG other-001 C N1 C2 C1 0.000 1000000.000 10 LIG other-002 N1 C2 C1 N 0.000 1000000.000 10 LIG other-003 C2 C1 N C 0.000 1000000.000 10 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd LIG csd-C C 0.020 LIG csd-C O 0.020 LIG csd-C N1 0.020 LIG csd-C N 0.020 LIG qm-N N 0.020 LIG qm-N C 0.020 LIG qm-N C1 0.020 LIG qm-N H 0.020 LIG qm-N1 N1 0.020 LIG qm-N1 C 0.020 LIG qm-N1 C2 0.020 LIG qm-N1 H5 0.020 LIG qmf-01 N 0.020 LIG qmf-01 C 0.020 LIG qmf-01 N1 0.020 LIG qmf-01 C2 0.020 LIG qmf-02 N1 0.020 LIG qmf-02 C 0.020 LIG qmf-02 N 0.020 LIG qmf-02 C1 0.020 # ------------------------------------------------------ # ------------------------------------------------------