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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
DMA DMA 'DIMETHYLALLYL DIPHOSPHATE ' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMA
#
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
DMA O3B O OP -0.666 0.000 0.000 0.000
DMA PB P P 0.000 -0.648 -1.320 0.356
DMA O1B O OP -0.666 -0.507 -1.566 1.842
DMA O2B O OP -0.666 0.032 -2.438 -0.405
DMA O3A O O2 0.000 -2.208 -1.276 -0.036
DMA PA P P 0.000 -2.865 -0.072 0.807
DMA O1A O OP -0.500 -2.197 1.203 0.450
DMA O2A O OP -0.500 -2.694 -0.331 2.257
DMA O1 O O2 0.000 -4.434 0.030 0.461
DMA C1 C CH2 0.000 -4.958 1.111 1.236
DMA H11 H H 0.000 -4.440 2.035 0.968
DMA H12 H H 0.000 -4.806 0.905 2.298
DMA C2 C C1 0.000 -6.431 1.260 0.957
DMA H2 H H 0.000 -6.795 1.215 -0.056
DMA C3 C C 0.000 -7.269 1.445 1.946
DMA C5 C CH3 0.000 -6.750 1.636 3.347
DMA H53 H H 0.000 -7.557 1.856 3.997
DMA H52 H H 0.000 -6.269 0.749 3.671
DMA H51 H H 0.000 -6.057 2.438 3.362
DMA C4 C CH3 0.000 -8.752 1.463 1.684
DMA H43 H H 0.000 -8.983 2.244 1.006
DMA H42 H H 0.000 -9.050 0.536 1.267
DMA H41 H H 0.000 -9.271 1.622 2.594
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
DMA O3B n/a PB START
DMA PB O3B O3A .
DMA O1B PB . .
DMA O2B PB . .
DMA O3A PB PA .
DMA PA O3A O1 .
DMA O1A PA . .
DMA O2A PA . .
DMA O1 PA C1 .
DMA C1 O1 C2 .
DMA H11 C1 . .
DMA H12 C1 . .
DMA C2 C1 C3 .
DMA H2 C2 . .
DMA C3 C2 C4 .
DMA C5 C3 H51 .
DMA H53 C5 . .
DMA H52 C5 . .
DMA H51 C5 . .
DMA C4 C3 H41 .
DMA H43 C4 . .
DMA H42 C4 . .
DMA H41 C4 . END
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
DMA C1 O1 single 1.426 0.020
DMA C2 C1 single 1.510 0.020
DMA H11 C1 single 1.092 0.020
DMA H12 C1 single 1.092 0.020
DMA O1 PA single 1.610 0.020
DMA C3 C2 double 1.340 0.020
DMA H2 C2 single 1.077 0.020
DMA C4 C3 single 1.500 0.020
DMA C5 C3 single 1.500 0.020
DMA H41 C4 single 1.059 0.020
DMA H42 C4 single 1.059 0.020
DMA H43 C4 single 1.059 0.020
DMA H51 C5 single 1.059 0.020
DMA H52 C5 single 1.059 0.020
DMA H53 C5 single 1.059 0.020
DMA O1A PA deloc 1.510 0.020
DMA O2A PA deloc 1.510 0.020
DMA PA O3A single 1.610 0.020
DMA O3A PB single 1.610 0.020
DMA O1B PB deloc 1.510 0.020
DMA O2B PB deloc 1.510 0.020
DMA PB O3B deloc 1.510 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
DMA O3B PB O1B 119.900 3.000
DMA O3B PB O2B 119.900 3.000
DMA O3B PB O3A 108.200 3.000
DMA O1B PB O2B 119.900 3.000
DMA O1B PB O3A 108.200 3.000
DMA O2B PB O3A 108.200 3.000
DMA PB O3A PA 120.500 3.000
DMA O3A PA O1A 108.200 3.000
DMA O3A PA O2A 108.200 3.000
DMA O3A PA O1 102.600 3.000
DMA O1A PA O2A 119.900 3.000
DMA O1A PA O1 108.200 3.000
DMA O2A PA O1 108.200 3.000
DMA PA O1 C1 120.500 3.000
DMA O1 C1 H11 109.470 3.000
DMA O1 C1 H12 109.470 3.000
DMA O1 C1 C2 109.500 3.000
DMA H11 C1 H12 107.900 3.000
DMA H11 C1 C2 109.470 3.000
DMA H12 C1 C2 109.470 3.000
DMA C1 C2 H2 120.000 3.000
DMA C1 C2 C3 120.500 3.000
DMA H2 C2 C3 120.000 3.000
DMA C2 C3 C5 120.000 3.000
DMA C2 C3 C4 120.000 3.000
DMA C5 C3 C4 120.000 3.000
DMA C3 C5 H53 109.470 3.000
DMA C3 C5 H52 109.470 3.000
DMA C3 C5 H51 109.470 3.000
DMA H53 C5 H52 109.470 3.000
DMA H53 C5 H51 109.470 3.000
DMA H52 C5 H51 109.470 3.000
DMA C3 C4 H43 109.470 3.000
DMA C3 C4 H42 109.470 3.000
DMA C3 C4 H41 109.470 3.000
DMA H43 C4 H42 109.470 3.000
DMA H43 C4 H41 109.470 3.000
DMA H42 C4 H41 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
DMA var_1 O3B PB O3A PA -60.009 20.000 1
DMA var_2 PB O3A PA O1 179.978 20.000 1
DMA var_3 O3A PA O1 C1 -179.979 20.000 1
DMA var_4 PA O1 C1 C2 -179.995 20.000 1
DMA var_5 O1 C1 C2 C3 135.646 20.000 1
DMA CONST_1 C1 C2 C3 C4 -174.195 0.000 0
DMA var_6 C2 C3 C5 H51 54.969 20.000 1
DMA var_7 C2 C3 C4 H41 179.983 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
DMA plan-1 C2 0.020
DMA plan-1 C1 0.020
DMA plan-1 C3 0.020
DMA plan-1 H2 0.020
DMA plan-1 C4 0.020
DMA plan-1 C5 0.020
# ------------------------------------------------------
|
