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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
TL6 TL6 '(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDR' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TL6
#
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
TL6 O1 O O 0.000 0.000 0.000 0.000
TL6 C1 C C 0.000 -1.126 0.432 0.170
TL6 C2 C C 0.000 -1.675 1.655 -0.290
TL6 C9 C CH3 0.000 -0.817 2.592 -1.102
TL6 H93 H H 0.000 -0.102 2.033 -1.649
TL6 H92 H H 0.000 -1.427 3.138 -1.775
TL6 H91 H H 0.000 -0.317 3.265 -0.455
TL6 C3 C C 0.000 -2.923 1.988 -0.027
TL6 O2 O OH1 0.000 -3.458 3.146 -0.464
TL6 HO2 H H 0.000 -2.796 3.643 -0.967
TL6 C4 C CT 0.000 -3.725 0.995 0.794
TL6 S1 S S2 0.000 -2.476 -0.323 1.063
TL6 C10 C CH3 0.000 -4.172 1.612 2.122
TL6 H103 H H 0.000 -4.728 0.899 2.675
TL6 H102 H H 0.000 -3.321 1.904 2.682
TL6 H101 H H 0.000 -4.777 2.461 1.934
TL6 C5 C C1 0.000 -4.907 0.475 0.016
TL6 H5 H H 0.000 -5.660 1.157 -0.340
TL6 C6 C C1 0.000 -5.019 -0.826 -0.230
TL6 H6 H H 0.000 -4.266 -1.508 0.127
TL6 C7 C C1 0.000 -6.172 -1.334 -0.990
TL6 H7 H H 0.000 -6.925 -0.651 -1.345
TL6 C8 C C2 0.000 -6.284 -2.634 -1.236
TL6 H82 H H 0.000 -7.128 -3.009 -1.793
TL6 H81 H H 0.000 -5.531 -3.320 -0.882
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
TL6 O1 n/a C1 START
TL6 C1 O1 C2 .
TL6 C2 C1 C3 .
TL6 C9 C2 H91 .
TL6 H93 C9 . .
TL6 H92 C9 . .
TL6 H91 C9 . .
TL6 C3 C2 C4 .
TL6 O2 C3 HO2 .
TL6 HO2 O2 . .
TL6 C4 C3 C5 .
TL6 S1 C4 . .
TL6 C10 C4 H101 .
TL6 H103 C10 . .
TL6 H102 C10 . .
TL6 H101 C10 . .
TL6 C5 C4 C6 .
TL6 H5 C5 . .
TL6 C6 C5 C7 .
TL6 H6 C6 . .
TL6 C7 C6 C8 .
TL6 H7 C7 . .
TL6 C8 C7 H81 .
TL6 H82 C8 . .
TL6 H81 C8 . END
TL6 C1 S1 . 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
TL6 C1 O1 double 1.220 0.020
TL6 C1 S1 single 1.665 0.020
TL6 C2 C1 single 1.460 0.020
TL6 S1 C4 single 1.762 0.020
TL6 C10 C4 single 1.524 0.020
TL6 C4 C3 single 1.507 0.020
TL6 C5 C4 single 1.510 0.020
TL6 H101 C10 single 1.059 0.020
TL6 H102 C10 single 1.059 0.020
TL6 H103 C10 single 1.059 0.020
TL6 O2 C3 single 1.330 0.020
TL6 C3 C2 double 1.330 0.020
TL6 HO2 O2 single 0.967 0.020
TL6 C9 C2 single 1.500 0.020
TL6 H91 C9 single 1.059 0.020
TL6 H92 C9 single 1.059 0.020
TL6 H93 C9 single 1.059 0.020
TL6 C6 C5 double 1.330 0.020
TL6 H5 C5 single 1.077 0.020
TL6 C7 C6 single 1.460 0.020
TL6 H6 C6 single 1.077 0.020
TL6 C8 C7 double 1.320 0.020
TL6 H7 C7 single 1.077 0.020
TL6 H81 C8 single 1.077 0.020
TL6 H82 C8 single 1.077 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
TL6 O1 C1 C2 120.500 3.000
TL6 O1 C1 S1 120.000 3.000
TL6 C2 C1 S1 120.000 3.000
TL6 C1 C2 C9 120.000 3.000
TL6 C1 C2 C3 120.000 3.000
TL6 C9 C2 C3 120.000 3.000
TL6 C2 C9 H93 109.470 3.000
TL6 C2 C9 H92 109.470 3.000
TL6 C2 C9 H91 109.470 3.000
TL6 H93 C9 H92 109.470 3.000
TL6 H93 C9 H91 109.470 3.000
TL6 H92 C9 H91 109.470 3.000
TL6 C2 C3 O2 120.000 3.000
TL6 C2 C3 C4 120.000 3.000
TL6 O2 C3 C4 120.000 3.000
TL6 C3 O2 HO2 109.470 3.000
TL6 C3 C4 S1 109.500 3.000
TL6 C3 C4 C10 109.470 3.000
TL6 C3 C4 C5 109.500 3.000
TL6 S1 C4 C10 109.500 3.000
TL6 S1 C4 C5 109.500 3.000
TL6 C10 C4 C5 109.470 3.000
TL6 C4 S1 C1 97.885 3.000
TL6 C4 C10 H103 109.470 3.000
TL6 C4 C10 H102 109.470 3.000
TL6 C4 C10 H101 109.470 3.000
TL6 H103 C10 H102 109.470 3.000
TL6 H103 C10 H101 109.470 3.000
TL6 H102 C10 H101 109.470 3.000
TL6 C4 C5 H5 120.000 3.000
TL6 C4 C5 C6 120.000 3.000
TL6 H5 C5 C6 120.000 3.000
TL6 C5 C6 H6 120.000 3.000
TL6 C5 C6 C7 120.000 3.000
TL6 H6 C6 C7 120.000 3.000
TL6 C6 C7 H7 120.000 3.000
TL6 C6 C7 C8 120.000 3.000
TL6 H7 C7 C8 120.000 3.000
TL6 C7 C8 H82 120.000 3.000
TL6 C7 C8 H81 120.000 3.000
TL6 H82 C8 H81 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
TL6 var_1 O1 C1 S1 C4 180.000 20.000 1
TL6 var_2 O1 C1 C2 C3 180.000 20.000 1
TL6 var_3 C1 C2 C9 H91 -90.261 20.000 1
TL6 var_4 C1 C2 C3 C4 0.000 20.000 1
TL6 var_5 C2 C3 O2 HO2 -0.047 20.000 1
TL6 var_6 C2 C3 C4 C5 -120.000 20.000 1
TL6 var_7 C3 C4 S1 C1 0.000 20.000 1
TL6 var_8 C3 C4 C10 H101 60.017 20.000 1
TL6 var_9 C3 C4 C5 C6 120.053 20.000 1
TL6 CONST_1 C4 C5 C6 C7 -179.986 0.000 0
TL6 var_10 C5 C6 C7 C8 179.956 20.000 1
TL6 CONST_2 C6 C7 C8 H81 -0.023 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TL6 chir_01 C4 S1 C10 C3 negativ
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
TL6 plan-1 C1 0.020
TL6 plan-1 O1 0.020
TL6 plan-1 S1 0.020
TL6 plan-1 C2 0.020
TL6 plan-2 C3 0.020
TL6 plan-2 C4 0.020
TL6 plan-2 O2 0.020
TL6 plan-2 C2 0.020
TL6 plan-3 C2 0.020
TL6 plan-3 C1 0.020
TL6 plan-3 C3 0.020
TL6 plan-3 C9 0.020
TL6 plan-4 C5 0.020
TL6 plan-4 C4 0.020
TL6 plan-4 C6 0.020
TL6 plan-4 H5 0.020
TL6 plan-4 C7 0.020
TL6 plan-4 H6 0.020
TL6 plan-4 H7 0.020
TL6 plan-5 C7 0.020
TL6 plan-5 C6 0.020
TL6 plan-5 C8 0.020
TL6 plan-5 H7 0.020
TL6 plan-5 H81 0.020
TL6 plan-5 H82 0.020
TL6 plan-5 H6 0.020
# ------------------------------------------------------
|
