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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
TMG TMG '2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOL' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMG
#
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
TMG H1 H H 0.000 0.002 0.002 -0.001
TMG C1 C CR16 0.000 -0.546 -0.932 0.002
TMG C2 C CR56 0.000 -1.945 -0.925 0.004
TMG C3 C CR16 0.000 0.132 -2.130 0.004
TMG H3 H H 0.000 1.215 -2.134 0.003
TMG C4 C CR16 0.000 -0.562 -3.332 0.007
TMG H4 H H 0.000 -0.016 -4.267 0.007
TMG C5 C CR16 0.000 -1.941 -3.343 0.009
TMG H5 H H 0.000 -2.476 -4.285 0.012
TMG C6 C CR56 0.000 -2.642 -2.146 0.008
TMG N8 N NR15 0.000 -3.986 -1.823 0.009
TMG HN8 H H 0.000 -4.782 -2.493 0.016
TMG C9 C CR5 0.000 -4.074 -0.456 0.000
TMG N7 N NRD5 0.000 -2.870 0.065 0.004
TMG C10 C CR5 0.000 -5.334 0.314 -0.002
TMG N11 N NRD5 0.000 -6.511 -0.297 -0.012
TMG C12 C CR15 0.000 -7.632 0.379 -0.008
TMG H12 H H 0.000 -8.648 0.005 -0.008
TMG S13 S S2 0.000 -7.081 2.025 -0.002
TMG C14 C CR15 0.000 -5.326 1.686 0.001
TMG H14 H H 0.000 -4.489 2.373 0.004
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
TMG H1 n/a C1 START
TMG C1 H1 C3 .
TMG C2 C1 . .
TMG C3 C1 C4 .
TMG H3 C3 . .
TMG C4 C3 C5 .
TMG H4 C4 . .
TMG C5 C4 C6 .
TMG H5 C5 . .
TMG C6 C5 N8 .
TMG N8 C6 C9 .
TMG HN8 N8 . .
TMG C9 N8 C10 .
TMG N7 C9 . .
TMG C10 C9 N11 .
TMG N11 C10 C12 .
TMG C12 N11 S13 .
TMG H12 C12 . .
TMG S13 C12 C14 .
TMG C14 S13 H14 .
TMG H14 C14 . END
TMG C2 N7 . ADD
TMG C2 C6 . ADD
TMG C10 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
TMG C2 N7 single 1.350 0.020
TMG C2 C6 double 1.490 0.020
TMG C2 C1 single 1.390 0.020
TMG N7 C9 double 1.350 0.020
TMG C10 C9 single 1.490 0.020
TMG C9 N8 single 1.340 0.020
TMG C10 C14 double 1.387 0.020
TMG N11 C10 single 1.350 0.020
TMG C14 S13 single 1.745 0.020
TMG H14 C14 single 1.083 0.020
TMG S13 C12 single 1.745 0.020
TMG C12 N11 double 1.350 0.020
TMG H12 C12 single 1.083 0.020
TMG N8 C6 single 1.340 0.020
TMG HN8 N8 single 1.040 0.020
TMG C6 C5 single 1.390 0.020
TMG C5 C4 double 1.390 0.020
TMG H5 C5 single 1.083 0.020
TMG C4 C3 single 1.390 0.020
TMG H4 C4 single 1.083 0.020
TMG C3 C1 double 1.390 0.020
TMG H3 C3 single 1.083 0.020
TMG C1 H1 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
TMG H1 C1 C2 120.000 3.000
TMG H1 C1 C3 120.000 3.000
TMG C2 C1 C3 120.000 3.000
TMG C1 C2 N7 132.000 3.000
TMG C1 C2 C6 120.000 3.000
TMG N7 C2 C6 108.000 3.000
TMG C1 C3 H3 120.000 3.000
TMG C1 C3 C4 120.000 3.000
TMG H3 C3 C4 120.000 3.000
TMG C3 C4 H4 120.000 3.000
TMG C3 C4 C5 120.000 3.000
TMG H4 C4 C5 120.000 3.000
TMG C4 C5 H5 120.000 3.000
TMG C4 C5 C6 120.000 3.000
TMG H5 C5 C6 120.000 3.000
TMG C5 C6 N8 132.000 3.000
TMG C5 C6 C2 120.000 3.000
TMG N8 C6 C2 108.000 3.000
TMG C6 N8 HN8 126.000 3.000
TMG C6 N8 C9 108.000 3.000
TMG HN8 N8 C9 126.000 3.000
TMG N8 C9 N7 108.000 3.000
TMG N8 C9 C10 108.000 3.000
TMG N7 C9 C10 108.000 3.000
TMG C9 N7 C2 108.000 3.000
TMG C9 C10 N11 108.000 3.000
TMG C9 C10 C14 108.000 3.000
TMG N11 C10 C14 108.000 3.000
TMG C10 N11 C12 108.000 3.000
TMG N11 C12 H12 126.000 3.000
TMG N11 C12 S13 108.000 3.000
TMG H12 C12 S13 108.000 3.000
TMG C12 S13 C14 97.593 3.000
TMG S13 C14 H14 108.000 3.000
TMG S13 C14 C10 108.000 3.000
TMG H14 C14 C10 126.000 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
TMG CONST_1 H1 C1 C2 N7 0.000 0.000 0
TMG CONST_2 C1 C2 N7 C9 180.000 0.000 0
TMG CONST_3 C1 C2 C6 C5 0.000 0.000 0
TMG CONST_4 H1 C1 C3 C4 180.000 0.000 0
TMG CONST_5 C1 C3 C4 C5 0.000 0.000 0
TMG CONST_6 C3 C4 C5 C6 0.000 0.000 0
TMG CONST_7 C4 C5 C6 N8 180.000 0.000 0
TMG CONST_8 C5 C6 N8 C9 180.000 0.000 0
TMG CONST_9 C6 N8 C9 C10 180.000 0.000 0
TMG CONST_10 N8 C9 N7 C2 0.000 0.000 0
TMG CONST_11 N8 C9 C10 N11 0.000 0.000 0
TMG CONST_12 C9 C10 C14 S13 180.000 0.000 0
TMG CONST_13 C9 C10 N11 C12 180.000 0.000 0
TMG CONST_14 C10 N11 C12 S13 0.000 0.000 0
TMG CONST_15 N11 C12 S13 C14 0.000 0.000 0
TMG CONST_16 C12 S13 C14 C10 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
TMG plan-1 C2 0.020
TMG plan-1 N7 0.020
TMG plan-1 C6 0.020
TMG plan-1 C1 0.020
TMG plan-1 C5 0.020
TMG plan-1 C4 0.020
TMG plan-1 C3 0.020
TMG plan-1 C9 0.020
TMG plan-1 N8 0.020
TMG plan-1 C10 0.020
TMG plan-1 HN8 0.020
TMG plan-1 H5 0.020
TMG plan-1 H4 0.020
TMG plan-1 H3 0.020
TMG plan-1 H1 0.020
TMG plan-2 C10 0.020
TMG plan-2 C9 0.020
TMG plan-2 C14 0.020
TMG plan-2 N11 0.020
TMG plan-2 S13 0.020
TMG plan-2 C12 0.020
TMG plan-2 H14 0.020
TMG plan-2 H12 0.020
# ------------------------------------------------------
|
