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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
GFA GFA '2-[4-chloro-2-(phenylcarbonyl)phenox' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GFA
#
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
GFA O1 O O 0.000 0.000 0.000 0.000
GFA C7 C C 0.000 -1.064 -0.353 0.472
GFA C6 C CR6 0.000 -1.436 -1.783 0.466
GFA C5 C CR16 0.000 -2.601 -2.207 1.110
GFA H5 H H 0.000 -3.234 -1.488 1.614
GFA C4 C CR16 0.000 -2.943 -3.543 1.101
GFA H4 H H 0.000 -3.846 -3.873 1.599
GFA C3 C CR16 0.000 -2.133 -4.464 0.458
GFA H3 H H 0.000 -2.409 -5.511 0.450
GFA C2 C CR16 0.000 -0.975 -4.051 -0.176
GFA H2 H H 0.000 -0.343 -4.777 -0.673
GFA C1 C CR16 0.000 -0.621 -2.718 -0.176
GFA H1 H H 0.000 0.286 -2.397 -0.672
GFA C8 C CR6 0.000 -1.983 0.646 1.047
GFA C9 C CR16 0.000 -1.716 1.209 2.299
GFA H9 H H 0.000 -0.832 0.911 2.850
GFA C10 C CR6 0.000 -2.579 2.143 2.830
GFA C11 C CR16 0.000 -3.712 2.527 2.129
GFA H11 H H 0.000 -4.385 3.260 2.555
GFA C12 C CR16 0.000 -3.987 1.979 0.892
GFA H12 H H 0.000 -4.874 2.285 0.350
GFA CL1 CL CL 0.000 -2.247 2.840 4.385
GFA C13 C CR6 0.000 -3.131 1.038 0.341
GFA O2 O O2 0.000 -3.401 0.500 -0.874
GFA C14 C CH2 0.000 -4.587 0.947 -1.533
GFA H14 H H 0.000 -4.528 2.025 -1.695
GFA H14A H H 0.000 -5.455 0.720 -0.910
GFA C15 C C 0.000 -4.721 0.244 -2.859
GFA O3 O O 0.000 -3.882 -0.561 -3.206
GFA N1 N NH1 0.000 -5.772 0.509 -3.660
GFA HN1 H H 0.000 -6.427 1.236 -3.410
GFA C16 C CR6 0.000 -5.956 -0.222 -4.838
GFA C17 C CR16 0.000 -6.518 0.385 -5.954
GFA H17 H H 0.000 -6.814 1.426 -5.914
GFA C18 C CR16 0.000 -6.699 -0.341 -7.115
GFA H18 H H 0.000 -7.137 0.132 -7.985
GFA C19 C CR16 0.000 -6.321 -1.670 -7.167
GFA H19 H H 0.000 -6.464 -2.237 -8.079
GFA C20 C CR16 0.000 -5.762 -2.277 -6.058
GFA H20 H H 0.000 -5.468 -3.319 -6.102
GFA C21 C CR16 0.000 -5.578 -1.557 -4.894
GFA H21 H H 0.000 -5.139 -2.033 -4.026
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
GFA O1 n/a C7 START
GFA C7 O1 C8 .
GFA C6 C7 C5 .
GFA C5 C6 C4 .
GFA H5 C5 . .
GFA C4 C5 C3 .
GFA H4 C4 . .
GFA C3 C4 C2 .
GFA H3 C3 . .
GFA C2 C3 C1 .
GFA H2 C2 . .
GFA C1 C2 H1 .
GFA H1 C1 . .
GFA C8 C7 C13 .
GFA C9 C8 C10 .
GFA H9 C9 . .
GFA C10 C9 CL1 .
GFA C11 C10 C12 .
GFA H11 C11 . .
GFA C12 C11 H12 .
GFA H12 C12 . .
GFA CL1 C10 . .
GFA C13 C8 O2 .
GFA O2 C13 C14 .
GFA C14 O2 C15 .
GFA H14 C14 . .
GFA H14A C14 . .
GFA C15 C14 N1 .
GFA O3 C15 . .
GFA N1 C15 C16 .
GFA HN1 N1 . .
GFA C16 N1 C17 .
GFA C17 C16 C18 .
GFA H17 C17 . .
GFA C18 C17 C19 .
GFA H18 C18 . .
GFA C19 C18 C20 .
GFA H19 C19 . .
GFA C20 C19 C21 .
GFA H20 C20 . .
GFA C21 C20 H21 .
GFA H21 C21 . END
GFA C12 C13 . ADD
GFA C6 C1 . ADD
GFA C21 C16 . 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
GFA O2 C13 single 1.370 0.020
GFA C14 O2 single 1.426 0.020
GFA CL1 C10 single 1.795 0.020
GFA O3 C15 double 1.220 0.020
GFA C7 O1 double 1.220 0.020
GFA C16 N1 single 1.350 0.020
GFA N1 C15 single 1.330 0.020
GFA C12 C13 double 1.390 0.020
GFA C12 C11 single 1.390 0.020
GFA C9 C8 double 1.390 0.020
GFA C8 C7 single 1.500 0.020
GFA C13 C8 single 1.487 0.020
GFA C10 C9 single 1.390 0.020
GFA C6 C7 single 1.500 0.020
GFA C6 C1 double 1.390 0.020
GFA C5 C6 single 1.390 0.020
GFA C1 C2 single 1.390 0.020
GFA C11 C10 double 1.390 0.020
GFA C21 C16 double 1.390 0.020
GFA C21 C20 single 1.390 0.020
GFA C15 C14 single 1.510 0.020
GFA C17 C16 single 1.390 0.020
GFA C4 C5 double 1.390 0.020
GFA C3 C4 single 1.390 0.020
GFA C20 C19 double 1.390 0.020
GFA C18 C17 double 1.390 0.020
GFA C19 C18 single 1.390 0.020
GFA C2 C3 double 1.390 0.020
GFA HN1 N1 single 1.010 0.020
GFA H12 C12 single 1.083 0.020
GFA H9 C9 single 1.083 0.020
GFA H1 C1 single 1.083 0.020
GFA H21 C21 single 1.083 0.020
GFA H14 C14 single 1.092 0.020
GFA H14A C14 single 1.092 0.020
GFA H4 C4 single 1.083 0.020
GFA H11 C11 single 1.083 0.020
GFA H20 C20 single 1.083 0.020
GFA H17 C17 single 1.083 0.020
GFA H5 C5 single 1.083 0.020
GFA H18 C18 single 1.083 0.020
GFA H3 C3 single 1.083 0.020
GFA H19 C19 single 1.083 0.020
GFA H2 C2 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
GFA O1 C7 C6 120.500 3.000
GFA O1 C7 C8 120.500 3.000
GFA C6 C7 C8 120.000 3.000
GFA C7 C6 C5 120.000 3.000
GFA C7 C6 C1 120.000 3.000
GFA C5 C6 C1 120.000 3.000
GFA C6 C5 H5 120.000 3.000
GFA C6 C5 C4 120.000 3.000
GFA H5 C5 C4 120.000 3.000
GFA C5 C4 H4 120.000 3.000
GFA C5 C4 C3 120.000 3.000
GFA H4 C4 C3 120.000 3.000
GFA C4 C3 H3 120.000 3.000
GFA C4 C3 C2 120.000 3.000
GFA H3 C3 C2 120.000 3.000
GFA C3 C2 H2 120.000 3.000
GFA C3 C2 C1 120.000 3.000
GFA H2 C2 C1 120.000 3.000
GFA C2 C1 H1 120.000 3.000
GFA C2 C1 C6 120.000 3.000
GFA H1 C1 C6 120.000 3.000
GFA C7 C8 C9 120.000 3.000
GFA C7 C8 C13 120.000 3.000
GFA C9 C8 C13 120.000 3.000
GFA C8 C9 H9 120.000 3.000
GFA C8 C9 C10 120.000 3.000
GFA H9 C9 C10 120.000 3.000
GFA C9 C10 C11 120.000 3.000
GFA C9 C10 CL1 120.000 3.000
GFA C11 C10 CL1 120.000 3.000
GFA C10 C11 H11 120.000 3.000
GFA C10 C11 C12 120.000 3.000
GFA H11 C11 C12 120.000 3.000
GFA C11 C12 H12 120.000 3.000
GFA C11 C12 C13 120.000 3.000
GFA H12 C12 C13 120.000 3.000
GFA C8 C13 O2 120.000 3.000
GFA C8 C13 C12 120.000 3.000
GFA O2 C13 C12 120.000 3.000
GFA C13 O2 C14 120.000 3.000
GFA O2 C14 H14 109.470 3.000
GFA O2 C14 H14A 109.470 3.000
GFA O2 C14 C15 109.470 3.000
GFA H14 C14 H14A 107.900 3.000
GFA H14 C14 C15 109.470 3.000
GFA H14A C14 C15 109.470 3.000
GFA C14 C15 O3 120.500 3.000
GFA C14 C15 N1 116.500 3.000
GFA O3 C15 N1 123.000 3.000
GFA C15 N1 HN1 120.000 3.000
GFA C15 N1 C16 120.000 3.000
GFA HN1 N1 C16 120.000 3.000
GFA N1 C16 C17 120.000 3.000
GFA N1 C16 C21 120.000 3.000
GFA C17 C16 C21 120.000 3.000
GFA C16 C17 H17 120.000 3.000
GFA C16 C17 C18 120.000 3.000
GFA H17 C17 C18 120.000 3.000
GFA C17 C18 H18 120.000 3.000
GFA C17 C18 C19 120.000 3.000
GFA H18 C18 C19 120.000 3.000
GFA C18 C19 H19 120.000 3.000
GFA C18 C19 C20 120.000 3.000
GFA H19 C19 C20 120.000 3.000
GFA C19 C20 H20 120.000 3.000
GFA C19 C20 C21 120.000 3.000
GFA H20 C20 C21 120.000 3.000
GFA C20 C21 H21 120.000 3.000
GFA C20 C21 C16 120.000 3.000
GFA H21 C21 C16 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
GFA var_1 O1 C7 C6 C5 174.389 20.000 1
GFA CONST_1 C7 C6 C1 C2 180.000 0.000 0
GFA CONST_2 C7 C6 C5 C4 180.000 0.000 0
GFA CONST_3 C6 C5 C4 C3 0.000 0.000 0
GFA CONST_4 C5 C4 C3 C2 0.000 0.000 0
GFA CONST_5 C4 C3 C2 C1 0.000 0.000 0
GFA CONST_6 C3 C2 C1 C6 0.000 0.000 0
GFA var_2 O1 C7 C8 C13 104.536 20.000 1
GFA CONST_7 C7 C8 C9 C10 180.000 0.000 0
GFA CONST_8 C8 C9 C10 CL1 180.000 0.000 0
GFA CONST_9 C9 C10 C11 C12 0.000 0.000 0
GFA CONST_10 C10 C11 C12 C13 0.000 0.000 0
GFA CONST_11 C11 C12 C13 C8 0.000 0.000 0
GFA CONST_12 C7 C8 C13 O2 0.000 0.000 0
GFA var_3 C8 C13 O2 C14 179.970 20.000 1
GFA var_4 C13 O2 C14 C15 179.994 20.000 1
GFA var_5 O2 C14 C15 N1 179.967 20.000 3
GFA CONST_13 C14 C15 N1 C16 180.000 0.000 0
GFA var_6 C15 N1 C16 C17 -146.941 20.000 1
GFA CONST_14 N1 C16 C17 C18 180.000 0.000 0
GFA CONST_15 C16 C17 C18 C19 0.000 0.000 0
GFA CONST_16 C17 C18 C19 C20 0.000 0.000 0
GFA CONST_17 C18 C19 C20 C21 0.000 0.000 0
GFA CONST_18 C19 C20 C21 C16 0.000 0.000 0
GFA CONST_19 C20 C21 C16 N1 180.000 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
GFA plan-1 N1 0.020
GFA plan-1 C16 0.020
GFA plan-1 C15 0.020
GFA plan-1 HN1 0.020
GFA plan-2 C12 0.020
GFA plan-2 C13 0.020
GFA plan-2 C11 0.020
GFA plan-2 H12 0.020
GFA plan-2 C8 0.020
GFA plan-2 C9 0.020
GFA plan-2 C10 0.020
GFA plan-2 C7 0.020
GFA plan-2 H9 0.020
GFA plan-2 O2 0.020
GFA plan-2 CL1 0.020
GFA plan-2 H11 0.020
GFA plan-3 C6 0.020
GFA plan-3 C7 0.020
GFA plan-3 C1 0.020
GFA plan-3 C5 0.020
GFA plan-3 C4 0.020
GFA plan-3 C3 0.020
GFA plan-3 C2 0.020
GFA plan-3 H1 0.020
GFA plan-3 H4 0.020
GFA plan-3 H5 0.020
GFA plan-3 H3 0.020
GFA plan-3 H2 0.020
GFA plan-4 C7 0.020
GFA plan-4 O1 0.020
GFA plan-4 C8 0.020
GFA plan-4 C6 0.020
GFA plan-5 C21 0.020
GFA plan-5 C16 0.020
GFA plan-5 C20 0.020
GFA plan-5 H21 0.020
GFA plan-5 C17 0.020
GFA plan-5 C18 0.020
GFA plan-5 C19 0.020
GFA plan-5 N1 0.020
GFA plan-5 H20 0.020
GFA plan-5 H17 0.020
GFA plan-5 H18 0.020
GFA plan-5 H19 0.020
GFA plan-5 HN1 0.020
GFA plan-6 C15 0.020
GFA plan-6 O3 0.020
GFA plan-6 N1 0.020
GFA plan-6 C14 0.020
GFA plan-6 HN1 0.020
# ------------------------------------------------------
|
