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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
GST GST 'GERANYL S-THIOLODIPHOSPHATE ' non-polymer 37 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GST
#
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
GST O2B O O 0.000 0.000 0.000 0.000
GST PB P P 0.000 -0.770 -0.644 1.088
GST O3B O OH1 0.000 -1.087 -2.172 0.690
GST H3B H H 0.000 -1.586 -2.736 1.296
GST O1B O O2 0.000 0.091 -0.612 2.448
GST PA P P 0.000 1.452 -1.419 2.157
GST O3A O OP -0.666 2.072 -1.854 3.467
GST O2A O OP -0.666 1.145 -2.638 1.314
GST O1A O OP -0.666 2.420 -0.525 1.413
GST S1 S S2 0.000 -2.591 0.402 1.379
GST C1 C CH2 0.000 -3.332 0.208 -0.264
GST H11 H H 0.000 -2.579 0.409 -1.029
GST H12 H H 0.000 -4.159 0.913 -0.376
GST C2 C C1 0.000 -3.846 -1.201 -0.420
GST H2 H H 0.000 -3.155 -2.026 -0.441
GST C3 C C 0.000 -5.133 -1.420 -0.531
GST C10 C CH3 0.000 -5.638 -2.807 -0.835
GST H103 H H 0.000 -6.271 -3.134 -0.050
GST H102 H H 0.000 -6.183 -2.795 -1.743
GST H101 H H 0.000 -4.818 -3.472 -0.925
GST C4 C CH2 0.000 -6.110 -0.285 -0.355
GST H41 H H 0.000 -5.661 0.486 0.275
GST H42 H H 0.000 -7.019 -0.658 0.121
GST C5 C CH2 0.000 -6.454 0.308 -1.722
GST H51 H H 0.000 -6.902 -0.464 -2.351
GST H52 H H 0.000 -5.543 0.680 -2.197
GST C6 C C1 0.000 -7.430 1.443 -1.546
GST H6 H H 0.000 -8.357 1.280 -1.022
GST C7 C C 0.000 -7.150 2.628 -2.029
GST C8 C CH3 0.000 -8.060 3.794 -1.739
GST H83 H H 0.000 -8.523 3.657 -0.796
GST H82 H H 0.000 -7.494 4.690 -1.726
GST H81 H H 0.000 -8.804 3.859 -2.490
GST C9 C CH3 0.000 -5.919 2.826 -2.875
GST H93 H H 0.000 -5.054 2.656 -2.287
GST H92 H H 0.000 -5.933 2.145 -3.686
GST H91 H H 0.000 -5.901 3.817 -3.248
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
GST O2B n/a PB START
GST PB O2B S1 .
GST O3B PB H3B .
GST H3B O3B . .
GST O1B PB PA .
GST PA O1B O1A .
GST O3A PA . .
GST O2A PA . .
GST O1A PA . .
GST S1 PB C1 .
GST C1 S1 C2 .
GST H11 C1 . .
GST H12 C1 . .
GST C2 C1 C3 .
GST H2 C2 . .
GST C3 C2 C4 .
GST C10 C3 H101 .
GST H103 C10 . .
GST H102 C10 . .
GST H101 C10 . .
GST C4 C3 C5 .
GST H41 C4 . .
GST H42 C4 . .
GST C5 C4 C6 .
GST H51 C5 . .
GST H52 C5 . .
GST C6 C5 C7 .
GST H6 C6 . .
GST C7 C6 C9 .
GST C8 C7 H81 .
GST H83 C8 . .
GST H82 C8 . .
GST H81 C8 . .
GST C9 C7 H91 .
GST H93 C9 . .
GST H92 C9 . .
GST H91 C9 . END
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
GST O1A PA deloc 1.510 0.020
GST O2A PA deloc 1.510 0.020
GST O3A PA deloc 1.510 0.020
GST PA O1B single 1.610 0.020
GST O1B PB single 1.610 0.020
GST PB O2B double 1.480 0.020
GST O3B PB single 1.610 0.020
GST S1 PB single 2.050 0.020
GST H3B O3B single 0.967 0.020
GST C1 S1 single 1.762 0.020
GST C2 C1 single 1.510 0.020
GST H11 C1 single 1.092 0.020
GST H12 C1 single 1.092 0.020
GST C3 C2 double 1.340 0.020
GST H2 C2 single 1.077 0.020
GST C10 C3 single 1.500 0.020
GST C4 C3 single 1.510 0.020
GST H101 C10 single 1.059 0.020
GST H102 C10 single 1.059 0.020
GST H103 C10 single 1.059 0.020
GST C5 C4 single 1.524 0.020
GST H41 C4 single 1.092 0.020
GST H42 C4 single 1.092 0.020
GST C6 C5 single 1.510 0.020
GST H51 C5 single 1.092 0.020
GST H52 C5 single 1.092 0.020
GST C7 C6 double 1.340 0.020
GST H6 C6 single 1.077 0.020
GST C9 C7 single 1.500 0.020
GST C8 C7 single 1.500 0.020
GST H91 C9 single 1.059 0.020
GST H92 C9 single 1.059 0.020
GST H93 C9 single 1.059 0.020
GST H81 C8 single 1.059 0.020
GST H82 C8 single 1.059 0.020
GST H83 C8 single 1.059 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
GST O2B PB O1B 109.500 3.000
GST O2B PB O3B 109.500 3.000
GST O2B PB S1 109.500 3.000
GST O1B PB O3B 109.500 3.000
GST O1B PB S1 109.500 3.000
GST O3B PB S1 109.500 3.000
GST PB O1B PA 120.500 3.000
GST O1B PA O3A 108.200 3.000
GST O1B PA O2A 108.200 3.000
GST O1B PA O1A 108.200 3.000
GST O3A PA O2A 119.900 3.000
GST O3A PA O1A 119.900 3.000
GST O2A PA O1A 119.900 3.000
GST PB O3B H3B 120.000 3.000
GST PB S1 C1 100.017 3.000
GST S1 C1 H11 109.500 3.000
GST S1 C1 H12 109.500 3.000
GST S1 C1 C2 109.500 3.000
GST H11 C1 H12 107.900 3.000
GST H11 C1 C2 109.470 3.000
GST H12 C1 C2 109.470 3.000
GST C1 C2 H2 120.000 3.000
GST C1 C2 C3 120.500 3.000
GST H2 C2 C3 120.000 3.000
GST C2 C3 C10 120.000 3.000
GST C2 C3 C4 120.000 3.000
GST C10 C3 C4 120.000 3.000
GST C3 C10 H103 109.470 3.000
GST C3 C10 H102 109.470 3.000
GST C3 C10 H101 109.470 3.000
GST H103 C10 H102 109.470 3.000
GST H103 C10 H101 109.470 3.000
GST H102 C10 H101 109.470 3.000
GST C3 C4 H41 109.470 3.000
GST C3 C4 H42 109.470 3.000
GST C3 C4 C5 109.470 3.000
GST H41 C4 H42 107.900 3.000
GST H41 C4 C5 109.470 3.000
GST H42 C4 C5 109.470 3.000
GST C4 C5 H51 109.470 3.000
GST C4 C5 H52 109.470 3.000
GST C4 C5 C6 109.470 3.000
GST H51 C5 H52 107.900 3.000
GST H51 C5 C6 109.470 3.000
GST H52 C5 C6 109.470 3.000
GST C5 C6 H6 120.000 3.000
GST C5 C6 C7 120.500 3.000
GST H6 C6 C7 120.000 3.000
GST C6 C7 C8 120.000 3.000
GST C6 C7 C9 120.000 3.000
GST C8 C7 C9 120.000 3.000
GST C7 C8 H83 109.470 3.000
GST C7 C8 H82 109.470 3.000
GST C7 C8 H81 109.470 3.000
GST H83 C8 H82 109.470 3.000
GST H83 C8 H81 109.470 3.000
GST H82 C8 H81 109.470 3.000
GST C7 C9 H93 109.470 3.000
GST C7 C9 H92 109.470 3.000
GST C7 C9 H91 109.470 3.000
GST H93 C9 H92 109.470 3.000
GST H93 C9 H91 109.470 3.000
GST H92 C9 H91 109.470 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
GST var_1 O2B PB O1B PA -59.998 20.000 1
GST var_2 PB O1B PA O1A 79.957 20.000 1
GST var_3 O2B PB O3B H3B -179.979 20.000 1
GST var_4 O2B PB S1 C1 59.976 20.000 1
GST var_5 PB S1 C1 C2 74.986 20.000 1
GST var_6 S1 C1 C2 C3 113.817 20.000 1
GST CONST_1 C1 C2 C3 C4 -6.581 0.000 0
GST var_7 C2 C3 C10 H101 -0.027 20.000 1
GST var_8 C2 C3 C4 C5 94.584 20.000 3
GST var_9 C3 C4 C5 C6 180.000 20.000 3
GST var_10 C4 C5 C6 C7 124.804 20.000 1
GST CONST_2 C5 C6 C7 C9 5.902 0.000 0
GST var_11 C6 C7 C8 H81 -89.967 20.000 1
GST var_12 C6 C7 C9 H91 174.893 20.000 1
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
GST plan-1 C2 0.020
GST plan-1 C1 0.020
GST plan-1 C3 0.020
GST plan-1 H2 0.020
GST plan-1 C10 0.020
GST plan-1 C4 0.020
GST plan-2 C6 0.020
GST plan-2 C5 0.020
GST plan-2 C7 0.020
GST plan-2 H6 0.020
GST plan-2 C9 0.020
GST plan-2 C8 0.020
# ------------------------------------------------------
|
