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|
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
GQL GQL '(E)-[4-(3,5-difluorophenyl)-3H-pyrro' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GQL
#
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
GQL F23 F F 0.000 0.000 0.000 0.000
GQL C22 C CR6 0.000 -1.233 -0.197 -0.513
GQL C24 C CR16 0.000 -1.544 -1.400 -1.125
GQL H24 H H 0.000 -0.797 -2.181 -1.190
GQL C25 C CR6 0.000 -2.807 -1.608 -1.653
GQL F26 F F 0.000 -3.104 -2.784 -2.250
GQL C27 C CR16 0.000 -3.765 -0.615 -1.571
GQL H27 H H 0.000 -4.752 -0.778 -1.985
GQL C21 C CR16 0.000 -2.182 0.805 -0.431
GQL H21 H H 0.000 -1.936 1.748 0.039
GQL C3 C CR6 0.000 -3.458 0.598 -0.956
GQL C2 C CR6 0.000 -4.480 1.666 -0.866
GQL C1 C CR56 0.000 -5.635 1.499 -0.091
GQL C10 C CR5 0.000 -6.165 0.424 0.763
GQL C9 C CR15 0.000 -7.396 0.924 1.251
GQL H9 H H 0.000 -8.069 0.394 1.913
GQL N8 N NRD5 0.000 -7.594 2.127 0.776
GQL C7 C CR56 0.000 -6.592 2.536 -0.025
GQL N6 N NRD6 0.000 -6.381 3.664 -0.706
GQL C5 C CR16 0.000 -5.306 3.844 -1.441
GQL H5 H H 0.000 -5.183 4.778 -1.974
GQL C4 C CR16 0.000 -4.325 2.873 -1.552
GQL H4 H H 0.000 -3.449 3.048 -2.163
GQL C11 C C 0.000 -5.584 -0.814 1.032
GQL O12 O OH1 0.000 -4.326 -1.072 0.621
GQL HO12 H H 0.000 -4.073 -1.969 0.885
GQL C13 C CR6 0.000 -6.343 -1.841 1.763
GQL C20 C CR16 0.000 -7.006 -1.512 2.950
GQL H20 H H 0.000 -6.962 -0.501 3.335
GQL C17 C CR6 0.000 -7.718 -2.484 3.631
GQL O18 O O2 0.000 -8.362 -2.168 4.785
GQL C19 C CH3 0.000 -9.078 -3.221 5.436
GQL H19B H H 0.000 -8.408 -4.002 5.689
GQL H19A H H 0.000 -9.532 -2.848 6.318
GQL H19 H H 0.000 -9.826 -3.595 4.786
GQL C16 C CR16 0.000 -7.775 -3.780 3.136
GQL H16 H H 0.000 -8.338 -4.537 3.669
GQL C15 C CR16 0.000 -7.116 -4.110 1.965
GQL H15 H H 0.000 -7.160 -5.124 1.588
GQL C14 C CR16 0.000 -6.402 -3.152 1.277
GQL H14 H H 0.000 -5.887 -3.413 0.361
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
GQL F23 n/a C22 START
GQL C22 F23 C21 .
GQL C24 C22 C25 .
GQL H24 C24 . .
GQL C25 C24 C27 .
GQL F26 C25 . .
GQL C27 C25 H27 .
GQL H27 C27 . .
GQL C21 C22 C3 .
GQL H21 C21 . .
GQL C3 C21 C2 .
GQL C2 C3 C1 .
GQL C1 C2 C10 .
GQL C10 C1 C11 .
GQL C9 C10 N8 .
GQL H9 C9 . .
GQL N8 C9 C7 .
GQL C7 N8 N6 .
GQL N6 C7 C5 .
GQL C5 N6 C4 .
GQL H5 C5 . .
GQL C4 C5 H4 .
GQL H4 C4 . .
GQL C11 C10 C13 .
GQL O12 C11 HO12 .
GQL HO12 O12 . .
GQL C13 C11 C20 .
GQL C20 C13 C17 .
GQL H20 C20 . .
GQL C17 C20 C16 .
GQL O18 C17 C19 .
GQL C19 O18 H19 .
GQL H19B C19 . .
GQL H19A C19 . .
GQL H19 C19 . .
GQL C16 C17 C15 .
GQL H16 C16 . .
GQL C15 C16 C14 .
GQL H15 C15 . .
GQL C14 C15 H14 .
GQL H14 C14 . END
GQL C1 C7 . ADD
GQL C2 C4 . ADD
GQL C3 C27 . ADD
GQL C13 C14 . 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
GQL C1 C2 double 1.490 0.020
GQL C1 C7 single 1.490 0.020
GQL C10 C1 single 1.490 0.020
GQL C2 C3 single 1.487 0.020
GQL C2 C4 single 1.390 0.020
GQL C3 C27 double 1.390 0.020
GQL C3 C21 single 1.390 0.020
GQL C4 C5 double 1.390 0.020
GQL C5 N6 single 1.337 0.020
GQL C7 N8 single 1.350 0.020
GQL N6 C7 double 1.355 0.020
GQL C9 C10 single 1.387 0.020
GQL N8 C9 double 1.350 0.020
GQL C11 C10 double 1.490 0.020
GQL C13 C11 single 1.500 0.020
GQL O12 C11 single 1.330 0.020
GQL C13 C14 double 1.390 0.020
GQL C20 C13 single 1.390 0.020
GQL C14 C15 single 1.390 0.020
GQL C15 C16 double 1.390 0.020
GQL C19 O18 single 1.426 0.020
GQL O18 C17 single 1.370 0.020
GQL C17 C20 double 1.390 0.020
GQL C16 C17 single 1.390 0.020
GQL C27 C25 single 1.390 0.020
GQL F26 C25 single 1.345 0.020
GQL C25 C24 double 1.390 0.020
GQL C24 C22 single 1.390 0.020
GQL C22 F23 single 1.345 0.020
GQL C21 C22 double 1.390 0.020
GQL H4 C4 single 1.083 0.020
GQL H5 C5 single 1.083 0.020
GQL H9 C9 single 1.083 0.020
GQL H14 C14 single 1.083 0.020
GQL H15 C15 single 1.083 0.020
GQL H19 C19 single 1.059 0.020
GQL H19A C19 single 1.059 0.020
GQL H19B C19 single 1.059 0.020
GQL H20 C20 single 1.083 0.020
GQL H16 C16 single 1.083 0.020
GQL HO12 O12 single 0.967 0.020
GQL H27 C27 single 1.083 0.020
GQL H24 C24 single 1.083 0.020
GQL H21 C21 single 1.083 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
GQL F23 C22 C24 120.000 3.000
GQL F23 C22 C21 120.000 3.000
GQL C24 C22 C21 120.000 3.000
GQL C22 C24 H24 120.000 3.000
GQL C22 C24 C25 120.000 3.000
GQL H24 C24 C25 120.000 3.000
GQL C24 C25 F26 120.000 3.000
GQL C24 C25 C27 120.000 3.000
GQL F26 C25 C27 120.000 3.000
GQL C25 C27 H27 120.000 3.000
GQL C25 C27 C3 120.000 3.000
GQL H27 C27 C3 120.000 3.000
GQL C22 C21 H21 120.000 3.000
GQL C22 C21 C3 120.000 3.000
GQL H21 C21 C3 120.000 3.000
GQL C21 C3 C2 120.000 3.000
GQL C21 C3 C27 120.000 3.000
GQL C2 C3 C27 120.000 3.000
GQL C3 C2 C1 120.000 3.000
GQL C3 C2 C4 120.000 3.000
GQL C1 C2 C4 120.000 3.000
GQL C2 C1 C10 132.000 3.000
GQL C2 C1 C7 120.000 3.000
GQL C10 C1 C7 108.000 3.000
GQL C1 C10 C9 108.000 3.000
GQL C1 C10 C11 108.000 3.000
GQL C9 C10 C11 126.000 3.000
GQL C10 C9 H9 126.000 3.000
GQL C10 C9 N8 108.000 3.000
GQL H9 C9 N8 126.000 3.000
GQL C9 N8 C7 108.000 3.000
GQL N8 C7 N6 120.000 3.000
GQL N8 C7 C1 108.000 3.000
GQL N6 C7 C1 120.000 3.000
GQL C7 N6 C5 120.000 3.000
GQL N6 C5 H5 120.000 3.000
GQL N6 C5 C4 120.000 3.000
GQL H5 C5 C4 120.000 3.000
GQL C5 C4 H4 120.000 3.000
GQL C5 C4 C2 120.000 3.000
GQL H4 C4 C2 120.000 3.000
GQL C10 C11 O12 120.000 3.000
GQL C10 C11 C13 120.000 3.000
GQL O12 C11 C13 120.000 3.000
GQL C11 O12 HO12 109.470 3.000
GQL C11 C13 C20 120.000 3.000
GQL C11 C13 C14 120.000 3.000
GQL C20 C13 C14 120.000 3.000
GQL C13 C20 H20 120.000 3.000
GQL C13 C20 C17 120.000 3.000
GQL H20 C20 C17 120.000 3.000
GQL C20 C17 O18 120.000 3.000
GQL C20 C17 C16 120.000 3.000
GQL O18 C17 C16 120.000 3.000
GQL C17 O18 C19 120.000 3.000
GQL O18 C19 H19B 109.470 3.000
GQL O18 C19 H19A 109.470 3.000
GQL O18 C19 H19 109.470 3.000
GQL H19B C19 H19A 109.470 3.000
GQL H19B C19 H19 109.470 3.000
GQL H19A C19 H19 109.470 3.000
GQL C17 C16 H16 120.000 3.000
GQL C17 C16 C15 120.000 3.000
GQL H16 C16 C15 120.000 3.000
GQL C16 C15 H15 120.000 3.000
GQL C16 C15 C14 120.000 3.000
GQL H15 C15 C14 120.000 3.000
GQL C15 C14 H14 120.000 3.000
GQL C15 C14 C13 120.000 3.000
GQL H14 C14 C13 120.000 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
GQL CONST_1 F23 C22 C24 C25 180.000 0.000 0
GQL CONST_2 C22 C24 C25 C27 0.000 0.000 0
GQL CONST_3 C24 C25 C27 C3 0.000 0.000 0
GQL CONST_4 F23 C22 C21 C3 180.000 0.000 0
GQL CONST_5 C22 C21 C3 C2 180.000 0.000 0
GQL CONST_6 C21 C3 C27 C25 0.000 0.000 0
GQL CONST_7 C21 C3 C2 C1 180.000 0.000 0
GQL CONST_8 C3 C2 C4 C5 180.000 0.000 0
GQL CONST_9 C3 C2 C1 C10 0.000 0.000 0
GQL CONST_10 C2 C1 C7 N8 180.000 0.000 0
GQL CONST_11 C2 C1 C10 C11 0.000 0.000 0
GQL CONST_12 C1 C10 C9 N8 0.000 0.000 0
GQL CONST_13 C10 C9 N8 C7 0.000 0.000 0
GQL CONST_14 C9 N8 C7 N6 180.000 0.000 0
GQL CONST_15 N8 C7 N6 C5 180.000 0.000 0
GQL CONST_16 C7 N6 C5 C4 0.000 0.000 0
GQL CONST_17 N6 C5 C4 C2 0.000 0.000 0
GQL CONST_18 C1 C10 C11 C13 -171.561 0.000 0
GQL var_1 C10 C11 O12 HO12 179.999 20.000 1
GQL var_2 C10 C11 C13 C20 -48.730 20.000 1
GQL CONST_19 C11 C13 C14 C15 180.000 0.000 0
GQL CONST_20 C11 C13 C20 C17 180.000 0.000 0
GQL CONST_21 C13 C20 C17 C16 0.000 0.000 0
GQL var_3 C20 C17 O18 C19 179.973 20.000 1
GQL var_4 C17 O18 C19 H19 -60.008 20.000 1
GQL CONST_22 C20 C17 C16 C15 0.000 0.000 0
GQL CONST_23 C17 C16 C15 C14 0.000 0.000 0
GQL CONST_24 C16 C15 C14 C13 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
GQL plan-1 C1 0.020
GQL plan-1 C2 0.020
GQL plan-1 C7 0.020
GQL plan-1 C10 0.020
GQL plan-1 C9 0.020
GQL plan-1 N8 0.020
GQL plan-1 C3 0.020
GQL plan-1 C4 0.020
GQL plan-1 C5 0.020
GQL plan-1 N6 0.020
GQL plan-1 H4 0.020
GQL plan-1 H5 0.020
GQL plan-1 H9 0.020
GQL plan-1 C11 0.020
GQL plan-1 C13 0.020
GQL plan-1 O12 0.020
GQL plan-2 C3 0.020
GQL plan-2 C2 0.020
GQL plan-2 C27 0.020
GQL plan-2 C21 0.020
GQL plan-2 C25 0.020
GQL plan-2 C24 0.020
GQL plan-2 C22 0.020
GQL plan-2 H27 0.020
GQL plan-2 F26 0.020
GQL plan-2 H24 0.020
GQL plan-2 F23 0.020
GQL plan-2 H21 0.020
GQL plan-3 C13 0.020
GQL plan-3 C11 0.020
GQL plan-3 C14 0.020
GQL plan-3 C20 0.020
GQL plan-3 C15 0.020
GQL plan-3 C17 0.020
GQL plan-3 C16 0.020
GQL plan-3 H14 0.020
GQL plan-3 H15 0.020
GQL plan-3 O18 0.020
GQL plan-3 H20 0.020
GQL plan-3 H16 0.020
# ------------------------------------------------------
|
