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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
24T 24T '2-AMINO-4-METHYLTHIAZOLE ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24T
#
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
24T N N NH2 0.000 0.000 0.000 0.000
24T HN1 H H 0.000 0.833 0.000 0.581
24T HN2 H H 0.000 0.107 0.000 -1.010
24T C2 C CR5 0.000 -1.261 0.001 0.575
24T N3 N NRD5 0.000 -2.440 -0.004 -0.015
24T C4 C CR5 0.000 -3.556 0.001 0.691
24T CM C CH3 0.000 -4.900 0.002 0.008
24T HM3 H H 0.000 -4.823 -0.497 -0.923
24T HM2 H H 0.000 -5.607 -0.497 0.619
24T HM1 H H 0.000 -5.214 1.001 -0.151
24T C5 C CR15 0.000 -3.465 0.001 2.042
24T H5 H H 0.000 -4.251 0.001 2.787
24T S1 S S2 0.000 -1.693 0.000 2.256
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
24T N n/a C2 START
24T HN1 N . .
24T HN2 N . .
24T C2 N N3 .
24T N3 C2 C4 .
24T C4 N3 C5 .
24T CM C4 HM1 .
24T HM3 CM . .
24T HM2 CM . .
24T HM1 CM . .
24T C5 C4 S1 .
24T H5 C5 . .
24T S1 C5 . END
24T 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
24T S1 C2 single 1.745 0.020
24T S1 C5 single 1.745 0.020
24T N3 C2 double 1.350 0.020
24T C2 N single 1.355 0.020
24T C4 N3 single 1.350 0.020
24T C5 C4 double 1.387 0.020
24T CM C4 single 1.506 0.020
24T H5 C5 single 1.083 0.020
24T HN1 N single 1.010 0.020
24T HN2 N single 1.010 0.020
24T HM1 CM single 1.059 0.020
24T HM2 CM single 1.059 0.020
24T HM3 CM 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
24T HN1 N HN2 120.000 3.000
24T HN1 N C2 120.000 3.000
24T HN2 N C2 120.000 3.000
24T N C2 N3 108.000 3.000
24T N C2 S1 108.000 3.000
24T N3 C2 S1 108.000 3.000
24T C2 N3 C4 108.000 3.000
24T N3 C4 CM 126.000 3.000
24T N3 C4 C5 108.000 3.000
24T CM C4 C5 108.000 3.000
24T C4 CM HM3 109.470 3.000
24T C4 CM HM2 109.470 3.000
24T C4 CM HM1 109.470 3.000
24T HM3 CM HM2 109.470 3.000
24T HM3 CM HM1 109.470 3.000
24T HM2 CM HM1 109.470 3.000
24T C4 C5 H5 126.000 3.000
24T C4 C5 S1 108.000 3.000
24T H5 C5 S1 108.000 3.000
24T C5 S1 C2 97.501 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
24T CONST_1 HN2 N C2 N3 0.279 0.000 0
24T CONST_2 N C2 N3 C4 180.000 0.000 0
24T CONST_3 C2 N3 C4 C5 0.000 0.000 0
24T var_1 N3 C4 CM HM1 -90.192 20.000 1
24T CONST_4 N3 C4 C5 S1 0.000 0.000 0
24T CONST_5 C4 C5 S1 C2 0.000 0.000 0
24T CONST_6 C5 S1 C2 N 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
24T plan-1 C2 0.020
24T plan-1 S1 0.020
24T plan-1 N3 0.020
24T plan-1 N 0.020
24T plan-1 C4 0.020
24T plan-1 C5 0.020
24T plan-1 CM 0.020
24T plan-1 H5 0.020
24T plan-1 HN1 0.020
24T plan-1 HN2 0.020
24T plan-2 N 0.020
24T plan-2 C2 0.020
24T plan-2 HN1 0.020
24T plan-2 HN2 0.020
# ------------------------------------------------------
|
