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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
20C 20C '2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-' non-polymer 32 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_20C
#
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
20C O22 O OC -0.500 0.000 0.000 0.000
20C C20 C C 0.000 -0.774 0.983 0.004
20C O21 O OC -0.500 -0.310 2.145 0.008
20C C16 C CR6 0.000 -2.231 0.773 0.003
20C C15 C CR16 0.000 -2.753 -0.525 -0.001
20C H15 H H 0.000 -2.084 -1.377 -0.005
20C C14 C CR16 0.000 -4.104 -0.719 -0.001
20C H14 H H 0.000 -4.503 -1.726 -0.004
20C C17 C CR6 0.000 -3.102 1.873 0.008
20C O19 O OH1 0.000 -2.605 3.136 0.012
20C HO19 H H 0.000 -2.488 3.439 -0.898
20C C18 C CR16 0.000 -4.471 1.665 0.003
20C H18 H H 0.000 -5.149 2.509 -0.001
20C C10 C CR6 0.000 -4.972 0.370 0.003
20C N8 N NR5 0.000 -6.353 0.160 0.004
20C C9 C CR5 0.000 -6.938 -1.052 -0.002
20C O11 O O 0.000 -6.358 -2.118 -0.006
20C C6 C CR56 0.000 -8.404 -0.866 -0.001
20C C1 C CR6 0.000 -9.489 -1.729 -0.006
20C C13 C CH3 0.000 -9.269 -3.220 -0.006
20C H13B H H 0.000 -8.361 -3.444 0.491
20C H13A H H 0.000 -10.072 -3.696 0.495
20C H13 H H 0.000 -9.220 -3.570 -1.004
20C C7 C CR5 0.000 -7.272 1.141 0.008
20C O12 O O 0.000 -7.037 2.333 0.012
20C C5 C CR56 0.000 -8.617 0.527 0.005
20C C4 C CR16 0.000 -9.909 1.027 0.007
20C H4 H H 0.000 -10.079 2.096 0.012
20C C3 C CR16 0.000 -10.984 0.152 0.004
20C H3 H H 0.000 -11.995 0.542 0.005
20C C2 C CR16 0.000 -10.776 -1.214 -0.002
20C H2 H H 0.000 -11.624 -1.887 -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
20C O22 n/a C20 START
20C C20 O22 C16 .
20C O21 C20 . .
20C C16 C20 C17 .
20C C15 C16 C14 .
20C H15 C15 . .
20C C14 C15 H14 .
20C H14 C14 . .
20C C17 C16 C18 .
20C O19 C17 HO19 .
20C HO19 O19 . .
20C C18 C17 C10 .
20C H18 C18 . .
20C C10 C18 N8 .
20C N8 C10 C7 .
20C C9 N8 C6 .
20C O11 C9 . .
20C C6 C9 C1 .
20C C1 C6 C13 .
20C C13 C1 H13 .
20C H13B C13 . .
20C H13A C13 . .
20C H13 C13 . .
20C C7 N8 C5 .
20C O12 C7 . .
20C C5 C7 C4 .
20C C4 C5 C3 .
20C H4 C4 . .
20C C3 C4 C2 .
20C H3 C3 . .
20C C2 C3 H2 .
20C H2 C2 . END
20C C1 C2 . ADD
20C C5 C6 . ADD
20C 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
20C C1 C6 double 1.490 0.020
20C C13 C1 single 1.506 0.020
20C C1 C2 single 1.390 0.020
20C C2 C3 double 1.390 0.020
20C H2 C2 single 1.083 0.020
20C C3 C4 single 1.390 0.020
20C H3 C3 single 1.083 0.020
20C C4 C5 double 1.390 0.020
20C H4 C4 single 1.083 0.020
20C C5 C7 single 1.490 0.020
20C C5 C6 single 1.490 0.020
20C C6 C9 single 1.490 0.020
20C C7 N8 single 1.337 0.020
20C O12 C7 double 1.285 0.020
20C N8 C10 single 1.337 0.020
20C C9 N8 single 1.337 0.020
20C O11 C9 double 1.285 0.020
20C C10 C18 double 1.390 0.020
20C C10 C14 single 1.390 0.020
20C H13 C13 single 1.059 0.020
20C H13A C13 single 1.059 0.020
20C H13B C13 single 1.059 0.020
20C C14 C15 double 1.390 0.020
20C H14 C14 single 1.083 0.020
20C C15 C16 single 1.390 0.020
20C H15 C15 single 1.083 0.020
20C C16 C20 single 1.500 0.020
20C C17 C16 double 1.487 0.020
20C O19 C17 single 1.362 0.020
20C C18 C17 single 1.390 0.020
20C H18 C18 single 1.083 0.020
20C HO19 O19 single 0.967 0.020
20C O21 C20 deloc 1.250 0.020
20C C20 O22 deloc 1.250 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
20C O22 C20 O21 123.000 3.000
20C O22 C20 C16 120.000 3.000
20C O21 C20 C16 120.000 3.000
20C C20 C16 C15 120.000 3.000
20C C20 C16 C17 120.000 3.000
20C C15 C16 C17 120.000 3.000
20C C16 C15 H15 120.000 3.000
20C C16 C15 C14 120.000 3.000
20C H15 C15 C14 120.000 3.000
20C C15 C14 H14 120.000 3.000
20C C15 C14 C10 120.000 3.000
20C H14 C14 C10 120.000 3.000
20C C16 C17 O19 120.000 3.000
20C C16 C17 C18 120.000 3.000
20C O19 C17 C18 120.000 3.000
20C C17 O19 HO19 109.470 3.000
20C C17 C18 H18 120.000 3.000
20C C17 C18 C10 120.000 3.000
20C H18 C18 C10 120.000 3.000
20C C18 C10 N8 132.000 3.000
20C C18 C10 C14 120.000 3.000
20C N8 C10 C14 132.000 3.000
20C C10 N8 C9 108.000 3.000
20C C10 N8 C7 108.000 3.000
20C C9 N8 C7 108.000 3.000
20C N8 C9 O11 108.000 3.000
20C N8 C9 C6 108.000 3.000
20C O11 C9 C6 108.000 3.000
20C C9 C6 C1 132.000 3.000
20C C9 C6 C5 108.000 3.000
20C C1 C6 C5 120.000 3.000
20C C6 C1 C13 120.000 3.000
20C C6 C1 C2 120.000 3.000
20C C13 C1 C2 120.000 3.000
20C C1 C13 H13B 109.470 3.000
20C C1 C13 H13A 109.470 3.000
20C C1 C13 H13 109.470 3.000
20C H13B C13 H13A 109.470 3.000
20C H13B C13 H13 109.470 3.000
20C H13A C13 H13 109.470 3.000
20C N8 C7 O12 108.000 3.000
20C N8 C7 C5 108.000 3.000
20C O12 C7 C5 108.000 3.000
20C C7 C5 C4 126.000 3.000
20C C7 C5 C6 108.000 3.000
20C C4 C5 C6 120.000 3.000
20C C5 C4 H4 120.000 3.000
20C C5 C4 C3 120.000 3.000
20C H4 C4 C3 120.000 3.000
20C C4 C3 H3 120.000 3.000
20C C4 C3 C2 120.000 3.000
20C H3 C3 C2 120.000 3.000
20C C3 C2 H2 120.000 3.000
20C C3 C2 C1 120.000 3.000
20C H2 C2 C1 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
20C var_1 O22 C20 C16 C17 -179.993 20.000 1
20C CONST_1 C20 C16 C15 C14 180.000 0.000 0
20C CONST_2 C16 C15 C14 C10 0.000 0.000 0
20C CONST_3 C20 C16 C17 C18 180.000 0.000 0
20C var_2 C16 C17 O19 HO19 90.000 20.000 1
20C CONST_4 C16 C17 C18 C10 0.000 0.000 0
20C CONST_5 C17 C18 C10 N8 180.000 0.000 0
20C CONST_6 C18 C10 C14 C15 0.000 0.000 0
20C var_3 C18 C10 N8 C7 -0.207 20.000 1
20C CONST_7 C10 N8 C9 C6 180.000 0.000 0
20C CONST_8 N8 C9 C6 C1 180.000 0.000 0
20C CONST_9 C9 C6 C1 C13 0.000 0.000 0
20C CONST_10 C6 C1 C2 C3 0.000 0.000 0
20C var_4 C6 C1 C13 H13 -90.348 20.000 1
20C CONST_11 C10 N8 C7 C5 180.000 0.000 0
20C CONST_12 N8 C7 C5 C4 180.000 0.000 0
20C CONST_13 C7 C5 C6 C9 0.000 0.000 0
20C CONST_14 C7 C5 C4 C3 180.000 0.000 0
20C CONST_15 C5 C4 C3 C2 0.000 0.000 0
20C CONST_16 C4 C3 C2 C1 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
20C plan-1 C1 0.020
20C plan-1 C2 0.020
20C plan-1 C6 0.020
20C plan-1 C13 0.020
20C plan-1 C3 0.020
20C plan-1 C4 0.020
20C plan-1 H2 0.020
20C plan-1 H3 0.020
20C plan-1 C5 0.020
20C plan-1 H4 0.020
20C plan-1 C7 0.020
20C plan-1 N8 0.020
20C plan-1 C9 0.020
20C plan-1 O12 0.020
20C plan-1 C10 0.020
20C plan-1 O11 0.020
20C plan-2 C10 0.020
20C plan-2 N8 0.020
20C plan-2 C14 0.020
20C plan-2 C18 0.020
20C plan-2 C15 0.020
20C plan-2 C16 0.020
20C plan-2 C17 0.020
20C plan-2 H14 0.020
20C plan-2 H15 0.020
20C plan-2 C20 0.020
20C plan-2 O19 0.020
20C plan-2 H18 0.020
20C plan-3 C20 0.020
20C plan-3 C16 0.020
20C plan-3 O21 0.020
20C plan-3 O22 0.020
# ------------------------------------------------------
|
