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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
L22 L22 '4-(2-amino-1,3-thiazol-4-yl)pyrimidi' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L22
#
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
L22 N12 N NH2 0.000 0.000 0.000 0.000
L22 H121 H H 0.000 0.800 -0.625 0.000
L22 H122 H H 0.000 0.160 1.003 0.000
L22 C7 C CR6 0.000 -1.289 -0.506 0.000
L22 N11 N NRD6 0.000 -1.466 -1.820 -0.001
L22 C8 C CR16 0.000 -2.683 -2.344 -0.001
L22 H8 H H 0.000 -2.816 -3.419 -0.001
L22 C4 C CR16 0.000 -3.781 -1.505 0.000
L22 H4 H H 0.000 -4.786 -1.908 0.000
L22 N3 N NRD6 0.000 -2.312 0.333 -0.004
L22 C1 C CR6 0.000 -3.564 -0.122 0.000
L22 C2 C CR5 0.000 -4.707 0.818 0.001
L22 C5 C CR15 0.000 -4.540 2.153 0.002
L22 H5 H H 0.000 -3.591 2.675 0.003
L22 S9 S S2 0.000 -6.133 2.908 0.001
L22 N6 N NRD5 0.000 -5.973 0.402 0.006
L22 C10 C CR5 0.000 -6.890 1.319 0.000
L22 N13 N NH2 0.000 -8.255 1.084 0.000
L22 H132 H H 0.000 -8.616 0.135 -0.001
L22 H131 H H 0.000 -8.912 1.859 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
L22 N12 n/a C7 START
L22 H121 N12 . .
L22 H122 N12 . .
L22 C7 N12 N3 .
L22 N11 C7 C8 .
L22 C8 N11 C4 .
L22 H8 C8 . .
L22 C4 C8 H4 .
L22 H4 C4 . .
L22 N3 C7 C1 .
L22 C1 N3 C2 .
L22 C2 C1 N6 .
L22 C5 C2 S9 .
L22 H5 C5 . .
L22 S9 C5 . .
L22 N6 C2 C10 .
L22 C10 N6 N13 .
L22 N13 C10 H131 .
L22 H132 N13 . .
L22 H131 N13 . END
L22 C10 S9 . ADD
L22 C1 C4 . 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
L22 N13 C10 single 1.355 0.020
L22 C10 S9 single 1.745 0.020
L22 C10 N6 double 1.350 0.020
L22 S9 C5 single 1.745 0.020
L22 C5 C2 double 1.387 0.020
L22 N6 C2 single 1.350 0.020
L22 C2 C1 single 1.490 0.020
L22 C1 C4 single 1.390 0.020
L22 C1 N3 double 1.350 0.020
L22 C4 C8 double 1.390 0.020
L22 C8 N11 single 1.337 0.020
L22 N11 C7 double 1.350 0.020
L22 N3 C7 single 1.350 0.020
L22 C7 N12 single 1.355 0.020
L22 H131 N13 single 1.010 0.020
L22 H132 N13 single 1.010 0.020
L22 H5 C5 single 1.083 0.020
L22 H4 C4 single 1.083 0.020
L22 H8 C8 single 1.083 0.020
L22 H121 N12 single 1.010 0.020
L22 H122 N12 single 1.010 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
L22 H121 N12 H122 120.000 3.000
L22 H121 N12 C7 120.000 3.000
L22 H122 N12 C7 120.000 3.000
L22 N12 C7 N11 120.000 3.000
L22 N12 C7 N3 120.000 3.000
L22 N11 C7 N3 120.000 3.000
L22 C7 N11 C8 120.000 3.000
L22 N11 C8 H8 120.000 3.000
L22 N11 C8 C4 120.000 3.000
L22 H8 C8 C4 120.000 3.000
L22 C8 C4 H4 120.000 3.000
L22 C8 C4 C1 120.000 3.000
L22 H4 C4 C1 120.000 3.000
L22 C7 N3 C1 120.000 3.000
L22 N3 C1 C2 120.000 3.000
L22 N3 C1 C4 120.000 3.000
L22 C2 C1 C4 120.000 3.000
L22 C1 C2 C5 126.000 3.000
L22 C1 C2 N6 126.000 3.000
L22 C5 C2 N6 108.000 3.000
L22 C2 C5 H5 126.000 3.000
L22 C2 C5 S9 108.000 3.000
L22 H5 C5 S9 108.000 3.000
L22 C5 S9 C10 90.129 3.000
L22 C2 N6 C10 108.000 3.000
L22 N6 C10 N13 108.000 3.000
L22 N6 C10 S9 108.000 3.000
L22 N13 C10 S9 108.000 3.000
L22 C10 N13 H132 120.000 3.000
L22 C10 N13 H131 120.000 3.000
L22 H132 N13 H131 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
L22 CONST_1 H122 N12 C7 N3 0.248 0.000 0
L22 CONST_2 N12 C7 N11 C8 180.000 0.000 0
L22 CONST_3 C7 N11 C8 C4 0.000 0.000 0
L22 CONST_4 N11 C8 C4 C1 0.000 0.000 0
L22 CONST_5 N12 C7 N3 C1 180.000 0.000 0
L22 CONST_6 C7 N3 C1 C2 180.000 0.000 0
L22 CONST_7 N3 C1 C4 C8 0.000 0.000 0
L22 var_1 N3 C1 C2 N6 -179.945 20.000 1
L22 CONST_8 C1 C2 C5 S9 180.000 0.000 0
L22 CONST_9 C2 C5 S9 C10 0.000 0.000 0
L22 CONST_10 C1 C2 N6 C10 180.000 0.000 0
L22 CONST_11 C2 N6 C10 N13 180.000 0.000 0
L22 CONST_12 N6 C10 S9 C5 0.000 0.000 0
L22 CONST_13 N6 C10 N13 H131 179.681 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
L22 plan-1 N13 0.020
L22 plan-1 C10 0.020
L22 plan-1 H131 0.020
L22 plan-1 H132 0.020
L22 plan-2 C10 0.020
L22 plan-2 N13 0.020
L22 plan-2 S9 0.020
L22 plan-2 N6 0.020
L22 plan-2 C5 0.020
L22 plan-2 C2 0.020
L22 plan-2 H5 0.020
L22 plan-2 C1 0.020
L22 plan-2 H132 0.020
L22 plan-2 H131 0.020
L22 plan-3 C1 0.020
L22 plan-3 C2 0.020
L22 plan-3 C4 0.020
L22 plan-3 N3 0.020
L22 plan-3 C8 0.020
L22 plan-3 N11 0.020
L22 plan-3 C7 0.020
L22 plan-3 H4 0.020
L22 plan-3 H8 0.020
L22 plan-3 N12 0.020
L22 plan-3 H121 0.020
L22 plan-3 H122 0.020
L22 plan-4 N12 0.020
L22 plan-4 C7 0.020
L22 plan-4 H121 0.020
L22 plan-4 H122 0.020
# ------------------------------------------------------
|
