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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
LDT LDT 'IDD594 ' non-polymer 35 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDT
#
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
LDT O34 O OC -0.500 0.000 0.000 0.000
LDT C32 C C 0.000 -0.020 0.037 1.250
LDT O33 O OC -0.500 1.054 0.035 1.893
LDT C20 C CH2 0.000 -1.336 0.084 1.983
LDT H201 H H 0.000 -1.385 0.994 2.585
LDT H202 H H 0.000 -1.420 -0.787 2.636
LDT O15 O O2 0.000 -2.407 0.077 1.038
LDT C4 C CR6 0.000 -3.560 0.121 1.751
LDT C7 C CR6 0.000 -4.797 0.131 1.090
LDT C3 C CR16 0.000 -5.979 0.172 1.836
LDT H3 H H 0.000 -6.938 0.173 1.333
LDT C6 C CR16 0.000 -5.923 0.212 3.211
LDT H6 H H 0.000 -6.840 0.248 3.787
LDT C5 C CR6 0.000 -4.697 0.206 3.861
LDT F9 F F 0.000 -4.652 0.246 5.211
LDT C2 C CR16 0.000 -3.520 0.161 3.135
LDT H2 H H 0.000 -2.567 0.157 3.649
LDT C11 C C 0.000 -4.851 0.090 -0.380
LDT S16 S S1 0.000 -3.402 0.039 -1.289
LDT N17 N NH1 0.000 -6.043 0.091 -1.011
LDT H17 H H 0.000 -6.898 0.121 -0.476
LDT C13 C CH2 0.000 -6.095 0.048 -2.474
LDT H131 H H 0.000 -5.608 -0.862 -2.829
LDT H132 H H 0.000 -5.578 0.919 -2.882
LDT C24 C CR6 0.000 -7.534 0.059 -2.924
LDT C27 C CR6 0.000 -8.389 -0.957 -2.534
LDT F14 F F 0.000 -7.935 -1.955 -1.746
LDT C28 C CR16 0.000 -9.710 -0.944 -2.945
LDT H28 H H 0.000 -10.382 -1.735 -2.634
LDT C25 C CR6 0.000 -10.173 0.077 -3.752
LDT BR8 BR BR 0.000 -11.977 0.092 -4.319
LDT C29 C CR16 0.000 -9.316 1.090 -4.145
LDT H29 H H 0.000 -9.679 1.891 -4.777
LDT C26 C CR16 0.000 -7.997 1.079 -3.732
LDT H26 H H 0.000 -7.327 1.871 -4.042
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
LDT O34 n/a C32 START
LDT C32 O34 C20 .
LDT O33 C32 . .
LDT C20 C32 O15 .
LDT H201 C20 . .
LDT H202 C20 . .
LDT O15 C20 C4 .
LDT C4 O15 C7 .
LDT C7 C4 C11 .
LDT C3 C7 C6 .
LDT H3 C3 . .
LDT C6 C3 C5 .
LDT H6 C6 . .
LDT C5 C6 C2 .
LDT F9 C5 . .
LDT C2 C5 H2 .
LDT H2 C2 . .
LDT C11 C7 N17 .
LDT S16 C11 . .
LDT N17 C11 C13 .
LDT H17 N17 . .
LDT C13 N17 C24 .
LDT H131 C13 . .
LDT H132 C13 . .
LDT C24 C13 C27 .
LDT C27 C24 C28 .
LDT F14 C27 . .
LDT C28 C27 C25 .
LDT H28 C28 . .
LDT C25 C28 C29 .
LDT BR8 C25 . .
LDT C29 C25 C26 .
LDT H29 C29 . .
LDT C26 C29 H26 .
LDT H26 C26 . END
LDT C2 C4 . ADD
LDT C24 C26 . 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
LDT C2 C4 double 1.390 0.020
LDT C2 C5 single 1.390 0.020
LDT H2 C2 single 1.083 0.020
LDT C6 C3 single 1.390 0.020
LDT C3 C7 double 1.390 0.020
LDT H3 C3 single 1.083 0.020
LDT C7 C4 single 1.487 0.020
LDT C4 O15 single 1.370 0.020
LDT C5 C6 double 1.390 0.020
LDT F9 C5 single 1.345 0.020
LDT H6 C6 single 1.083 0.020
LDT C11 C7 single 1.500 0.020
LDT BR8 C25 single 1.890 0.020
LDT S16 C11 double 1.565 0.020
LDT N17 C11 single 1.330 0.020
LDT C13 N17 single 1.450 0.020
LDT C24 C13 single 1.511 0.020
LDT H131 C13 single 1.092 0.020
LDT H132 C13 single 1.092 0.020
LDT F14 C27 single 1.345 0.020
LDT O15 C20 single 1.426 0.020
LDT H17 N17 single 1.010 0.020
LDT C20 C32 single 1.510 0.020
LDT H201 C20 single 1.092 0.020
LDT H202 C20 single 1.092 0.020
LDT C24 C26 double 1.390 0.020
LDT C27 C24 single 1.487 0.020
LDT C25 C28 single 1.390 0.020
LDT C29 C25 double 1.390 0.020
LDT C26 C29 single 1.390 0.020
LDT H26 C26 single 1.083 0.020
LDT C28 C27 double 1.390 0.020
LDT H28 C28 single 1.083 0.020
LDT H29 C29 single 1.083 0.020
LDT O33 C32 deloc 1.250 0.020
LDT C32 O34 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
LDT O34 C32 O33 123.000 3.000
LDT O34 C32 C20 118.500 3.000
LDT O33 C32 C20 118.500 3.000
LDT C32 C20 H201 109.470 3.000
LDT C32 C20 H202 109.470 3.000
LDT C32 C20 O15 109.470 3.000
LDT H201 C20 H202 107.900 3.000
LDT H201 C20 O15 109.470 3.000
LDT H202 C20 O15 109.470 3.000
LDT C20 O15 C4 120.000 3.000
LDT O15 C4 C7 120.000 3.000
LDT O15 C4 C2 120.000 3.000
LDT C7 C4 C2 120.000 3.000
LDT C4 C7 C3 120.000 3.000
LDT C4 C7 C11 120.000 3.000
LDT C3 C7 C11 120.000 3.000
LDT C7 C3 H3 120.000 3.000
LDT C7 C3 C6 120.000 3.000
LDT H3 C3 C6 120.000 3.000
LDT C3 C6 H6 120.000 3.000
LDT C3 C6 C5 120.000 3.000
LDT H6 C6 C5 120.000 3.000
LDT C6 C5 F9 120.000 3.000
LDT C6 C5 C2 120.000 3.000
LDT F9 C5 C2 120.000 3.000
LDT C5 C2 H2 120.000 3.000
LDT C5 C2 C4 120.000 3.000
LDT H2 C2 C4 120.000 3.000
LDT C7 C11 S16 120.000 3.000
LDT C7 C11 N17 120.000 3.000
LDT S16 C11 N17 120.000 3.000
LDT C11 N17 H17 120.000 3.000
LDT C11 N17 C13 121.500 3.000
LDT H17 N17 C13 118.500 3.000
LDT N17 C13 H131 109.470 3.000
LDT N17 C13 H132 109.470 3.000
LDT N17 C13 C24 109.500 3.000
LDT H131 C13 H132 107.900 3.000
LDT H131 C13 C24 109.470 3.000
LDT H132 C13 C24 109.470 3.000
LDT C13 C24 C27 120.000 3.000
LDT C13 C24 C26 120.000 3.000
LDT C27 C24 C26 120.000 3.000
LDT C24 C27 F14 120.000 3.000
LDT C24 C27 C28 120.000 3.000
LDT F14 C27 C28 120.000 3.000
LDT C27 C28 H28 120.000 3.000
LDT C27 C28 C25 120.000 3.000
LDT H28 C28 C25 120.000 3.000
LDT C28 C25 BR8 120.000 3.000
LDT C28 C25 C29 120.000 3.000
LDT BR8 C25 C29 120.000 3.000
LDT C25 C29 H29 120.000 3.000
LDT C25 C29 C26 120.000 3.000
LDT H29 C29 C26 120.000 3.000
LDT C29 C26 H26 120.000 3.000
LDT C29 C26 C24 120.000 3.000
LDT H26 C26 C24 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
LDT var_1 O34 C32 C20 O15 -0.020 20.000 3
LDT var_2 C32 C20 O15 C4 -179.982 20.000 1
LDT var_3 C20 O15 C4 C7 179.729 20.000 1
LDT CONST_1 O15 C4 C7 C11 0.000 0.000 0
LDT CONST_2 C4 C7 C3 C6 0.000 0.000 0
LDT CONST_3 C7 C3 C6 C5 0.000 0.000 0
LDT CONST_4 C3 C6 C5 C2 0.000 0.000 0
LDT CONST_5 C6 C5 C2 C4 0.000 0.000 0
LDT CONST_6 C5 C2 C4 O15 180.000 0.000 0
LDT var_4 C4 C7 C11 N17 179.545 20.000 1
LDT CONST_7 C7 C11 N17 C13 180.000 0.000 0
LDT var_5 C11 N17 C13 C24 -179.997 20.000 3
LDT var_6 N17 C13 C24 C27 -60.273 20.000 2
LDT CONST_8 C13 C24 C26 C29 180.000 0.000 0
LDT CONST_9 C13 C24 C27 C28 180.000 0.000 0
LDT CONST_10 C24 C27 C28 C25 0.000 0.000 0
LDT CONST_11 C27 C28 C25 C29 0.000 0.000 0
LDT CONST_12 C28 C25 C29 C26 0.000 0.000 0
LDT CONST_13 C25 C29 C26 C24 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
LDT plan-1 C2 0.020
LDT plan-1 C4 0.020
LDT plan-1 C5 0.020
LDT plan-1 H2 0.020
LDT plan-1 C3 0.020
LDT plan-1 C6 0.020
LDT plan-1 C7 0.020
LDT plan-1 H3 0.020
LDT plan-1 O15 0.020
LDT plan-1 F9 0.020
LDT plan-1 H6 0.020
LDT plan-1 C11 0.020
LDT plan-2 C11 0.020
LDT plan-2 C7 0.020
LDT plan-2 S16 0.020
LDT plan-2 N17 0.020
LDT plan-2 H17 0.020
LDT plan-3 N17 0.020
LDT plan-3 C11 0.020
LDT plan-3 C13 0.020
LDT plan-3 H17 0.020
LDT plan-4 C24 0.020
LDT plan-4 C13 0.020
LDT plan-4 C26 0.020
LDT plan-4 C27 0.020
LDT plan-4 C25 0.020
LDT plan-4 C28 0.020
LDT plan-4 C29 0.020
LDT plan-4 BR8 0.020
LDT plan-4 H26 0.020
LDT plan-4 F14 0.020
LDT plan-4 H28 0.020
LDT plan-4 H29 0.020
LDT plan-5 C32 0.020
LDT plan-5 C20 0.020
LDT plan-5 O33 0.020
LDT plan-5 O34 0.020
# ------------------------------------------------------
|
