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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
2SM 2SM 'methyl 2-{[(4-methylpyrimidin-2-yl)c' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2SM
#
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
2SM O20 O O 0.000 0.000 0.000 0.000
2SM C9 C C 0.000 -0.608 -0.945 0.463
2SM N10 N NH1 0.000 -0.245 -2.203 0.143
2SM HN10 H H 0.000 -0.796 -2.985 0.466
2SM C11 C CR6 0.000 0.886 -2.423 -0.632
2SM N16 N NRD6 0.000 1.651 -1.395 -0.967
2SM C15 C CR16 0.000 2.737 -1.570 -1.700
2SM H15 H H 0.000 3.363 -0.726 -1.963
2SM C14 C CR16 0.000 3.066 -2.847 -2.127
2SM H14 H H 0.000 3.948 -3.019 -2.731
2SM C13 C CR6 0.000 2.241 -3.900 -1.764
2SM C28 C CH3 0.000 2.557 -5.305 -2.206
2SM H28B H H 0.000 3.606 -5.416 -2.308
2SM H28A H H 0.000 2.199 -5.992 -1.483
2SM H28 H H 0.000 2.090 -5.497 -3.137
2SM N12 N NRD6 0.000 1.171 -3.656 -1.024
2SM N8 N NH1 0.000 -1.647 -0.735 1.297
2SM HN8 H H 0.000 -2.104 -1.518 1.742
2SM S7 S ST 0.000 -2.172 0.807 1.592
2SM O18 O OS 0.000 -1.020 1.567 1.930
2SM O17 O OS 0.000 -3.302 0.690 2.444
2SM C5 C CR6 0.000 -2.766 1.457 0.065
2SM C6 C CR16 0.000 -2.168 2.569 -0.492
2SM H6 H H 0.000 -1.330 3.039 0.008
2SM C1 C CR16 0.000 -2.637 3.083 -1.687
2SM H1 H H 0.000 -2.168 3.959 -2.119
2SM C2 C CR16 0.000 -3.704 2.486 -2.335
2SM H2 H H 0.000 -4.066 2.894 -3.270
2SM C3 C CR16 0.000 -4.306 1.370 -1.792
2SM H3 H H 0.000 -5.141 0.903 -2.300
2SM C4 C CR6 0.000 -3.839 0.845 -0.586
2SM C22 C C 0.000 -4.480 -0.349 0.001
2SM O25 O O -0.500 -3.985 -0.889 1.015
2SM O23 O O2 -0.500 -5.517 -0.821 -0.515
2SM C24 C CH3 0.000 -6.236 -1.960 0.141
2SM H24B H H 0.000 -6.496 -1.706 1.142
2SM H24A H H 0.000 -7.128 -2.191 -0.393
2SM H24 H H 0.000 -5.618 -2.827 0.160
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
2SM O20 n/a C9 START
2SM C9 O20 N8 .
2SM N10 C9 C11 .
2SM HN10 N10 . .
2SM C11 N10 N16 .
2SM N16 C11 C15 .
2SM C15 N16 C14 .
2SM H15 C15 . .
2SM C14 C15 C13 .
2SM H14 C14 . .
2SM C13 C14 N12 .
2SM C28 C13 H28 .
2SM H28B C28 . .
2SM H28A C28 . .
2SM H28 C28 . .
2SM N12 C13 . .
2SM N8 C9 S7 .
2SM HN8 N8 . .
2SM S7 N8 C5 .
2SM O18 S7 . .
2SM O17 S7 . .
2SM C5 S7 C4 .
2SM C6 C5 C1 .
2SM H6 C6 . .
2SM C1 C6 C2 .
2SM H1 C1 . .
2SM C2 C1 C3 .
2SM H2 C2 . .
2SM C3 C2 H3 .
2SM H3 C3 . .
2SM C4 C5 C22 .
2SM C22 C4 O23 .
2SM O25 C22 . .
2SM O23 C22 C24 .
2SM C24 O23 H24 .
2SM H24B C24 . .
2SM H24A C24 . .
2SM H24 C24 . END
2SM C4 C3 . ADD
2SM C11 N12 . 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
2SM C24 O23 single 1.426 0.020
2SM O23 C22 deloc 1.454 0.020
2SM O25 C22 deloc 1.220 0.020
2SM C22 C4 single 1.500 0.020
2SM C4 C3 double 1.390 0.020
2SM C4 C5 single 1.487 0.020
2SM C3 C2 single 1.390 0.020
2SM C2 C1 double 1.390 0.020
2SM C1 C6 single 1.390 0.020
2SM C6 C5 double 1.390 0.020
2SM C5 S7 single 1.595 0.020
2SM O18 S7 double 1.436 0.020
2SM O17 S7 double 1.436 0.020
2SM S7 N8 single 1.600 0.020
2SM N8 C9 single 1.330 0.020
2SM C9 O20 double 1.220 0.020
2SM N10 C9 single 1.330 0.020
2SM C11 N10 single 1.350 0.020
2SM C11 N12 double 1.350 0.020
2SM N16 C11 single 1.350 0.020
2SM N12 C13 single 1.350 0.020
2SM C28 C13 single 1.506 0.020
2SM C13 C14 double 1.390 0.020
2SM C14 C15 single 1.390 0.020
2SM C15 N16 double 1.337 0.020
2SM H24 C24 single 1.059 0.020
2SM H24A C24 single 1.059 0.020
2SM H24B C24 single 1.059 0.020
2SM H3 C3 single 1.083 0.020
2SM H2 C2 single 1.083 0.020
2SM H1 C1 single 1.083 0.020
2SM H6 C6 single 1.083 0.020
2SM HN8 N8 single 1.010 0.020
2SM HN10 N10 single 1.010 0.020
2SM H28 C28 single 1.059 0.020
2SM H28A C28 single 1.059 0.020
2SM H28B C28 single 1.059 0.020
2SM H14 C14 single 1.083 0.020
2SM H15 C15 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
2SM O20 C9 N10 123.000 3.000
2SM O20 C9 N8 123.000 3.000
2SM N10 C9 N8 120.000 3.000
2SM C9 N10 HN10 120.000 3.000
2SM C9 N10 C11 120.000 3.000
2SM HN10 N10 C11 120.000 3.000
2SM N10 C11 N16 120.000 3.000
2SM N10 C11 N12 120.000 3.000
2SM N16 C11 N12 120.000 3.000
2SM C11 N16 C15 120.000 3.000
2SM N16 C15 H15 120.000 3.000
2SM N16 C15 C14 120.000 3.000
2SM H15 C15 C14 120.000 3.000
2SM C15 C14 H14 120.000 3.000
2SM C15 C14 C13 120.000 3.000
2SM H14 C14 C13 120.000 3.000
2SM C14 C13 C28 120.000 3.000
2SM C14 C13 N12 120.000 3.000
2SM C28 C13 N12 120.000 3.000
2SM C13 C28 H28B 109.470 3.000
2SM C13 C28 H28A 109.470 3.000
2SM C13 C28 H28 109.470 3.000
2SM H28B C28 H28A 109.470 3.000
2SM H28B C28 H28 109.470 3.000
2SM H28A C28 H28 109.470 3.000
2SM C13 N12 C11 120.000 3.000
2SM C9 N8 HN8 120.000 3.000
2SM C9 N8 S7 120.000 3.000
2SM HN8 N8 S7 120.000 3.000
2SM N8 S7 O18 109.500 3.000
2SM N8 S7 O17 109.500 3.000
2SM N8 S7 C5 109.500 3.000
2SM O18 S7 O17 109.500 3.000
2SM O18 S7 C5 109.500 3.000
2SM O17 S7 C5 109.500 3.000
2SM S7 C5 C6 120.000 3.000
2SM S7 C5 C4 120.000 3.000
2SM C6 C5 C4 120.000 3.000
2SM C5 C6 H6 120.000 3.000
2SM C5 C6 C1 120.000 3.000
2SM H6 C6 C1 120.000 3.000
2SM C6 C1 H1 120.000 3.000
2SM C6 C1 C2 120.000 3.000
2SM H1 C1 C2 120.000 3.000
2SM C1 C2 H2 120.000 3.000
2SM C1 C2 C3 120.000 3.000
2SM H2 C2 C3 120.000 3.000
2SM C2 C3 H3 120.000 3.000
2SM C2 C3 C4 120.000 3.000
2SM H3 C3 C4 120.000 3.000
2SM C5 C4 C22 120.000 3.000
2SM C5 C4 C3 120.000 3.000
2SM C22 C4 C3 120.000 3.000
2SM C4 C22 O25 120.500 3.000
2SM C4 C22 O23 120.000 3.000
2SM O25 C22 O23 119.000 3.000
2SM C22 O23 C24 120.000 3.000
2SM O23 C24 H24B 109.470 3.000
2SM O23 C24 H24A 109.470 3.000
2SM O23 C24 H24 109.470 3.000
2SM H24B C24 H24A 109.470 3.000
2SM H24B C24 H24 109.470 3.000
2SM H24A C24 H24 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
2SM CONST_1 O20 C9 N10 C11 0.000 0.000 0
2SM var_1 C9 N10 C11 N16 4.827 20.000 1
2SM CONST_2 N10 C11 N12 C13 180.000 0.000 0
2SM CONST_3 N10 C11 N16 C15 180.000 0.000 0
2SM CONST_4 C11 N16 C15 C14 0.000 0.000 0
2SM CONST_5 N16 C15 C14 C13 0.000 0.000 0
2SM CONST_6 C15 C14 C13 N12 0.000 0.000 0
2SM var_2 C14 C13 C28 H28 -90.049 20.000 1
2SM CONST_7 C14 C13 N12 C11 0.000 0.000 0
2SM CONST_8 O20 C9 N8 S7 0.000 0.000 0
2SM var_3 C9 N8 S7 C5 63.657 20.000 1
2SM var_4 N8 S7 C5 C4 61.405 20.000 1
2SM CONST_9 S7 C5 C6 C1 180.000 0.000 0
2SM CONST_10 C5 C6 C1 C2 0.000 0.000 0
2SM CONST_11 C6 C1 C2 C3 0.000 0.000 0
2SM CONST_12 C1 C2 C3 C4 0.000 0.000 0
2SM CONST_13 S7 C5 C4 C22 0.000 0.000 0
2SM CONST_14 C5 C4 C3 C2 0.000 0.000 0
2SM var_5 C5 C4 C22 O23 173.282 20.000 1
2SM var_6 C4 C22 O23 C24 -174.834 20.000 1
2SM var_7 C22 O23 C24 H24 -63.848 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2SM chir_01 S7 C5 O18 O17 negativ
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
2SM plan-1 C22 0.020
2SM plan-1 O23 0.020
2SM plan-1 O25 0.020
2SM plan-1 C4 0.020
2SM plan-2 C4 0.020
2SM plan-2 C22 0.020
2SM plan-2 C3 0.020
2SM plan-2 C5 0.020
2SM plan-2 C2 0.020
2SM plan-2 C1 0.020
2SM plan-2 C6 0.020
2SM plan-2 H3 0.020
2SM plan-2 H2 0.020
2SM plan-2 H1 0.020
2SM plan-2 H6 0.020
2SM plan-2 S7 0.020
2SM plan-3 N8 0.020
2SM plan-3 S7 0.020
2SM plan-3 C9 0.020
2SM plan-3 HN8 0.020
2SM plan-4 C9 0.020
2SM plan-4 N8 0.020
2SM plan-4 O20 0.020
2SM plan-4 N10 0.020
2SM plan-4 HN8 0.020
2SM plan-4 HN10 0.020
2SM plan-5 N10 0.020
2SM plan-5 C9 0.020
2SM plan-5 C11 0.020
2SM plan-5 HN10 0.020
2SM plan-6 C11 0.020
2SM plan-6 N10 0.020
2SM plan-6 N12 0.020
2SM plan-6 N16 0.020
2SM plan-6 C13 0.020
2SM plan-6 C14 0.020
2SM plan-6 C15 0.020
2SM plan-6 C28 0.020
2SM plan-6 H14 0.020
2SM plan-6 H15 0.020
2SM plan-6 HN10 0.020
# ------------------------------------------------------
|
