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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
TMT TMT '2,3,4-TRIMETHYL-1,3-THIAZOLE ' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMT
#
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
TMT C8 C CH3 0.000 0.000 0.000 0.000
TMT H81 H H 0.000 0.328 -0.165 0.993
TMT H82 H H 0.000 0.200 -0.860 -0.585
TMT H83 H H 0.000 0.514 0.831 -0.408
TMT C4 C CR5 0.000 -1.482 0.275 -0.001
TMT C5 C CR15 0.000 -1.952 1.549 0.000
TMT H5 H H 0.000 -1.411 2.486 0.001
TMT S1 S S2 0.000 -3.714 1.247 -0.001
TMT N3 N NR5 1.000 -2.352 -0.713 0.003
TMT C7 C CH3 0.000 -1.864 -2.095 0.002
TMT H73 H H 0.000 -2.608 -2.727 -0.406
TMT H72 H H 0.000 -0.986 -2.154 -0.585
TMT H71 H H 0.000 -1.650 -2.390 0.994
TMT C2 C CR5 0.000 -3.644 -0.489 -0.003
TMT C6 C CH3 0.000 -4.778 -1.481 -0.006
TMT H63 H H 0.000 -4.714 -2.089 -0.871
TMT H62 H H 0.000 -4.717 -2.090 0.858
TMT H61 H H 0.000 -5.702 -0.962 -0.007
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
TMT C8 n/a C4 START
TMT H81 C8 . .
TMT H82 C8 . .
TMT H83 C8 . .
TMT C4 C8 N3 .
TMT C5 C4 S1 .
TMT H5 C5 . .
TMT S1 C5 . .
TMT N3 C4 C2 .
TMT C7 N3 H71 .
TMT H73 C7 . .
TMT H72 C7 . .
TMT H71 C7 . .
TMT C2 N3 C6 .
TMT C6 C2 H61 .
TMT H63 C6 . .
TMT H62 C6 . .
TMT H61 C6 . END
TMT S1 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
TMT S1 C2 single 1.745 0.020
TMT S1 C5 single 1.745 0.020
TMT C2 N3 double 1.337 0.020
TMT C6 C2 single 1.506 0.020
TMT N3 C4 single 1.337 0.020
TMT C7 N3 single 1.485 0.020
TMT C5 C4 double 1.387 0.020
TMT C4 C8 single 1.506 0.020
TMT H5 C5 single 1.083 0.020
TMT H61 C6 single 1.059 0.020
TMT H62 C6 single 1.059 0.020
TMT H63 C6 single 1.059 0.020
TMT H71 C7 single 1.059 0.020
TMT H72 C7 single 1.059 0.020
TMT H73 C7 single 1.059 0.020
TMT H81 C8 single 1.059 0.020
TMT H82 C8 single 1.059 0.020
TMT 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
TMT H81 C8 H82 109.470 3.000
TMT H81 C8 H83 109.470 3.000
TMT H82 C8 H83 109.470 3.000
TMT H81 C8 C4 109.470 3.000
TMT H82 C8 C4 109.470 3.000
TMT H83 C8 C4 109.470 3.000
TMT C8 C4 C5 108.000 3.000
TMT C8 C4 N3 126.000 3.000
TMT C5 C4 N3 108.000 3.000
TMT C4 C5 H5 126.000 3.000
TMT C4 C5 S1 108.000 3.000
TMT H5 C5 S1 108.000 3.000
TMT C5 S1 C2 97.412 3.000
TMT C4 N3 C7 126.000 3.000
TMT C4 N3 C2 108.000 3.000
TMT C7 N3 C2 126.000 3.000
TMT N3 C7 H73 109.470 3.000
TMT N3 C7 H72 109.470 3.000
TMT N3 C7 H71 109.470 3.000
TMT H73 C7 H72 109.470 3.000
TMT H73 C7 H71 109.470 3.000
TMT H72 C7 H71 109.470 3.000
TMT N3 C2 C6 126.000 3.000
TMT N3 C2 S1 108.000 3.000
TMT C6 C2 S1 108.000 3.000
TMT C2 C6 H63 109.470 3.000
TMT C2 C6 H62 109.470 3.000
TMT C2 C6 H61 109.470 3.000
TMT H63 C6 H62 109.470 3.000
TMT H63 C6 H61 109.470 3.000
TMT H62 C6 H61 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
TMT var_1 H83 C8 C4 N3 156.070 20.000 1
TMT CONST_1 C8 C4 C5 S1 180.000 0.000 0
TMT CONST_2 C4 C5 S1 C2 0.000 0.000 0
TMT CONST_3 C5 S1 C2 N3 0.000 0.000 0
TMT CONST_4 C8 C4 N3 C2 180.000 0.000 0
TMT var_2 C4 N3 C7 H71 84.284 20.000 1
TMT CONST_5 C4 N3 C2 C6 180.000 0.000 0
TMT var_3 N3 C2 C6 H61 179.736 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
TMT plan-1 C2 0.020
TMT plan-1 S1 0.020
TMT plan-1 N3 0.020
TMT plan-1 C6 0.020
TMT plan-1 C4 0.020
TMT plan-1 C5 0.020
TMT plan-1 C7 0.020
TMT plan-1 C8 0.020
TMT plan-1 H5 0.020
# ------------------------------------------------------
|
