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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
25T 25T '2-AMINO-5-METHYLTHIAZOLE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25T
#
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
25T N N NH2 0.000 0.000 0.000 0.000
25T HN1 H H 0.000 0.447 0.912 0.001
25T HN2 H H 0.000 0.583 -0.832 0.000
25T C2 C CR5 0.000 -1.381 -0.107 -0.001
25T N3 N NR15 1.000 -2.129 -1.195 -0.002
25T HN3 H H 0.000 -1.672 -2.129 -0.008
25T C4 C CR15 0.000 -3.446 -1.118 0.004
25T H4 H H 0.000 -4.054 -2.014 0.013
25T C5 C CR5 0.000 -4.022 0.108 -0.001
25T S1 S S2 0.000 -2.574 1.156 0.000
25T CM C CH3 0.000 -5.481 0.486 -0.001
25T HM3 H H 0.000 -5.947 0.092 -0.866
25T HM2 H H 0.000 -5.948 0.090 0.863
25T HM1 H H 0.000 -5.572 1.541 0.000
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
25T N n/a C2 START
25T HN1 N . .
25T HN2 N . .
25T C2 N N3 .
25T N3 C2 C4 .
25T HN3 N3 . .
25T C4 N3 C5 .
25T H4 C4 . .
25T C5 C4 CM .
25T S1 C5 . .
25T CM C5 HM1 .
25T HM3 CM . .
25T HM2 CM . .
25T HM1 CM . END
25T 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
25T S1 C2 single 1.745 0.020
25T S1 C5 single 1.745 0.020
25T N3 C2 double 1.340 0.020
25T C2 N single 1.355 0.020
25T C4 N3 single 1.350 0.020
25T HN3 N3 single 1.040 0.020
25T C5 C4 double 1.387 0.020
25T H4 C4 single 1.083 0.020
25T CM C5 single 1.506 0.020
25T HN1 N single 1.010 0.020
25T HN2 N single 1.010 0.020
25T HM1 CM single 1.059 0.020
25T HM2 CM single 1.059 0.020
25T 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
25T HN1 N HN2 120.000 3.000
25T HN1 N C2 120.000 3.000
25T HN2 N C2 120.000 3.000
25T N C2 N3 108.000 3.000
25T N C2 S1 108.000 3.000
25T N3 C2 S1 108.000 3.000
25T C2 N3 HN3 126.000 3.000
25T C2 N3 C4 108.000 3.000
25T HN3 N3 C4 126.000 3.000
25T N3 C4 H4 126.000 3.000
25T N3 C4 C5 108.000 3.000
25T H4 C4 C5 126.000 3.000
25T C4 C5 S1 108.000 3.000
25T C4 C5 CM 108.000 3.000
25T S1 C5 CM 108.000 3.000
25T C5 S1 C2 97.473 3.000
25T C5 CM HM3 109.470 3.000
25T C5 CM HM2 109.470 3.000
25T C5 CM HM1 109.470 3.000
25T HM3 CM HM2 109.470 3.000
25T HM3 CM HM1 109.470 3.000
25T HM2 CM HM1 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
25T CONST_1 HN2 N C2 N3 0.001 0.000 0
25T CONST_2 N C2 N3 C4 180.000 0.000 0
25T CONST_3 C2 N3 C4 C5 0.000 0.000 0
25T CONST_4 N3 C4 C5 CM 180.000 0.000 0
25T CONST_5 C4 C5 S1 C2 0.000 0.000 0
25T CONST_6 C5 S1 C2 N 180.000 0.000 0
25T var_1 C4 C5 CM HM1 179.670 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
25T plan-1 C2 0.020
25T plan-1 S1 0.020
25T plan-1 N3 0.020
25T plan-1 N 0.020
25T plan-1 C4 0.020
25T plan-1 C5 0.020
25T plan-1 HN3 0.020
25T plan-1 H4 0.020
25T plan-1 CM 0.020
25T plan-1 HN1 0.020
25T plan-1 HN2 0.020
25T plan-2 N 0.020
25T plan-2 C2 0.020
25T plan-2 HN1 0.020
25T plan-2 HN2 0.020
# ------------------------------------------------------
|
