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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
C16 C16 '4-(4-methyl-1,3-dioxo-1,3-dihydro-2H' non-polymer 30 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C16
#
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
C16 O17 O O 0.000 0.000 0.000 0.000
C16 C15 C CR5 0.000 -0.708 -0.986 0.005
C16 C8 C CR56 0.000 -0.237 -2.387 0.016
C16 C10 C CR6 0.000 1.012 -2.987 0.022
C16 C13 C CH3 0.000 2.259 -2.142 0.024
C16 H13B H H 0.000 3.038 -2.660 -0.471
C16 H13A H H 0.000 2.067 -1.229 -0.478
C16 H13 H H 0.000 2.547 -1.941 1.023
C16 C1 C CR16 0.000 1.108 -4.370 0.026
C16 H1 H H 0.000 2.084 -4.840 0.031
C16 C2 C CR16 0.000 -0.031 -5.153 0.024
C16 H2 H H 0.000 0.058 -6.232 0.026
C16 C4 C CR16 0.000 -1.287 -4.566 0.018
C16 H4 H H 0.000 -2.176 -5.184 0.017
C16 C6 C CR56 0.000 -1.399 -3.185 0.014
C16 C21 C CR5 0.000 -2.537 -2.242 0.007
C16 O23 O O 0.000 -3.712 -2.549 0.003
C16 N19 N NR5 0.000 -2.054 -0.986 0.006
C16 C26 C CR6 0.000 -2.845 0.166 -0.001
C16 C28 C CR16 0.000 -2.244 1.420 -0.002
C16 H28 H H 0.000 -1.164 1.502 0.003
C16 C30 C CR16 0.000 -3.020 2.557 -0.009
C16 H30 H H 0.000 -2.551 3.533 -0.010
C16 C36 C CR16 0.000 -4.231 0.055 -0.001
C16 H36 H H 0.000 -4.696 -0.923 0.005
C16 C34 C CR16 0.000 -5.014 1.188 -0.007
C16 H34 H H 0.000 -6.094 1.101 -0.008
C16 C32 C CR6 0.000 -4.414 2.450 -0.014
C16 C39 C CSP 0.000 -5.225 3.630 -0.020
C16 N41 N NS 0.000 -5.868 4.566 -0.025
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
C16 O17 n/a C15 START
C16 C15 O17 N19 .
C16 C8 C15 C6 .
C16 C10 C8 C1 .
C16 C13 C10 H13 .
C16 H13B C13 . .
C16 H13A C13 . .
C16 H13 C13 . .
C16 C1 C10 C2 .
C16 H1 C1 . .
C16 C2 C1 C4 .
C16 H2 C2 . .
C16 C4 C2 H4 .
C16 H4 C4 . .
C16 C6 C8 C21 .
C16 C21 C6 O23 .
C16 O23 C21 . .
C16 N19 C15 C26 .
C16 C26 N19 C36 .
C16 C28 C26 C30 .
C16 H28 C28 . .
C16 C30 C28 H30 .
C16 H30 C30 . .
C16 C36 C26 C34 .
C16 H36 C36 . .
C16 C34 C36 C32 .
C16 H34 C34 . .
C16 C32 C34 C39 .
C16 C39 C32 N41 .
C16 N41 C39 . END
C16 C32 C30 . ADD
C16 N19 C21 . ADD
C16 C6 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
C16 N41 C39 triple 1.158 0.020
C16 C39 C32 single 1.285 0.020
C16 C32 C34 double 1.390 0.020
C16 C32 C30 single 1.390 0.020
C16 C30 C28 double 1.390 0.020
C16 H30 C30 single 1.083 0.020
C16 C28 C26 single 1.390 0.020
C16 H28 C28 single 1.083 0.020
C16 C34 C36 single 1.390 0.020
C16 H34 C34 single 1.083 0.020
C16 C36 C26 double 1.390 0.020
C16 H36 C36 single 1.083 0.020
C16 C26 N19 single 1.337 0.020
C16 N19 C21 single 1.337 0.020
C16 N19 C15 single 1.337 0.020
C16 O23 C21 double 1.285 0.020
C16 C21 C6 single 1.490 0.020
C16 C6 C4 double 1.390 0.020
C16 C6 C8 single 1.490 0.020
C16 C4 C2 single 1.390 0.020
C16 H4 C4 single 1.083 0.020
C16 C2 C1 double 1.390 0.020
C16 H2 C2 single 1.083 0.020
C16 C15 O17 double 1.285 0.020
C16 C8 C15 single 1.490 0.020
C16 C10 C8 double 1.490 0.020
C16 C1 C10 single 1.390 0.020
C16 C13 C10 single 1.506 0.020
C16 H13 C13 single 1.059 0.020
C16 H13A C13 single 1.059 0.020
C16 H13B C13 single 1.059 0.020
C16 H1 C1 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
C16 O17 C15 C8 108.000 3.000
C16 O17 C15 N19 108.000 3.000
C16 C8 C15 N19 108.000 3.000
C16 C15 C8 C10 132.000 3.000
C16 C15 C8 C6 108.000 3.000
C16 C10 C8 C6 120.000 3.000
C16 C8 C10 C13 120.000 3.000
C16 C8 C10 C1 120.000 3.000
C16 C13 C10 C1 120.000 3.000
C16 C10 C13 H13B 109.470 3.000
C16 C10 C13 H13A 109.470 3.000
C16 C10 C13 H13 109.470 3.000
C16 H13B C13 H13A 109.470 3.000
C16 H13B C13 H13 109.470 3.000
C16 H13A C13 H13 109.470 3.000
C16 C10 C1 H1 120.000 3.000
C16 C10 C1 C2 120.000 3.000
C16 H1 C1 C2 120.000 3.000
C16 C1 C2 H2 120.000 3.000
C16 C1 C2 C4 120.000 3.000
C16 H2 C2 C4 120.000 3.000
C16 C2 C4 H4 120.000 3.000
C16 C2 C4 C6 120.000 3.000
C16 H4 C4 C6 120.000 3.000
C16 C8 C6 C21 108.000 3.000
C16 C8 C6 C4 120.000 3.000
C16 C21 C6 C4 126.000 3.000
C16 C6 C21 O23 108.000 3.000
C16 C6 C21 N19 108.000 3.000
C16 O23 C21 N19 108.000 3.000
C16 C15 N19 C26 108.000 3.000
C16 C15 N19 C21 108.000 3.000
C16 C26 N19 C21 108.000 3.000
C16 N19 C26 C28 132.000 3.000
C16 N19 C26 C36 132.000 3.000
C16 C28 C26 C36 120.000 3.000
C16 C26 C28 H28 120.000 3.000
C16 C26 C28 C30 120.000 3.000
C16 H28 C28 C30 120.000 3.000
C16 C28 C30 H30 120.000 3.000
C16 C28 C30 C32 120.000 3.000
C16 H30 C30 C32 120.000 3.000
C16 C26 C36 H36 120.000 3.000
C16 C26 C36 C34 120.000 3.000
C16 H36 C36 C34 120.000 3.000
C16 C36 C34 H34 120.000 3.000
C16 C36 C34 C32 120.000 3.000
C16 H34 C34 C32 120.000 3.000
C16 C34 C32 C39 120.000 3.000
C16 C34 C32 C30 120.000 3.000
C16 C39 C32 C30 120.000 3.000
C16 C32 C39 N41 180.000 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
C16 CONST_1 O17 C15 C8 C6 180.000 0.000 0
C16 CONST_2 C15 C8 C10 C1 180.000 0.000 0
C16 var_1 C8 C10 C13 H13 90.005 20.000 1
C16 CONST_3 C8 C10 C1 C2 0.000 0.000 0
C16 CONST_4 C10 C1 C2 C4 0.000 0.000 0
C16 CONST_5 C1 C2 C4 C6 0.000 0.000 0
C16 CONST_6 C15 C8 C6 C21 0.000 0.000 0
C16 CONST_7 C8 C6 C4 C2 0.000 0.000 0
C16 CONST_8 C8 C6 C21 O23 180.000 0.000 0
C16 CONST_9 O17 C15 N19 C26 0.000 0.000 0
C16 CONST_10 C15 N19 C21 C6 0.000 0.000 0
C16 var_2 C15 N19 C26 C36 179.979 20.000 1
C16 CONST_11 N19 C26 C28 C30 180.000 0.000 0
C16 CONST_12 C26 C28 C30 C32 0.000 0.000 0
C16 CONST_13 N19 C26 C36 C34 180.000 0.000 0
C16 CONST_14 C26 C36 C34 C32 0.000 0.000 0
C16 CONST_15 C36 C34 C32 C39 180.000 0.000 0
C16 CONST_16 C34 C32 C30 C28 0.000 0.000 0
C16 var_3 C34 C32 C39 N41 179.811 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
C16 plan-1 C32 0.020
C16 plan-1 C39 0.020
C16 plan-1 C30 0.020
C16 plan-1 C34 0.020
C16 plan-1 C28 0.020
C16 plan-1 C36 0.020
C16 plan-1 C26 0.020
C16 plan-1 H30 0.020
C16 plan-1 H28 0.020
C16 plan-1 H34 0.020
C16 plan-1 H36 0.020
C16 plan-1 N19 0.020
C16 plan-2 N19 0.020
C16 plan-2 C26 0.020
C16 plan-2 C21 0.020
C16 plan-2 C15 0.020
C16 plan-2 O23 0.020
C16 plan-2 C6 0.020
C16 plan-2 C4 0.020
C16 plan-2 C8 0.020
C16 plan-2 C2 0.020
C16 plan-2 C10 0.020
C16 plan-2 C1 0.020
C16 plan-2 H4 0.020
C16 plan-2 H2 0.020
C16 plan-2 O17 0.020
C16 plan-2 C13 0.020
C16 plan-2 H1 0.020
# ------------------------------------------------------
|
