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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
LEG LEG '1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE ' non-polymer 36 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEG
#
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
LEG O13 O O 0.000 0.000 0.000 0.000
LEG C11 C C 0.000 -0.786 -0.777 -0.508
LEG C12 C C1 0.000 -0.322 -2.094 -0.969
LEG H12 H H 0.000 -1.018 -2.782 -1.419
LEG C33 C C2 0.000 0.957 -2.435 -0.830
LEG H332 H H 0.000 1.301 -3.401 -1.167
LEG H331 H H 0.000 1.657 -1.748 -0.379
LEG C4 C CR6 0.000 -2.206 -0.397 -0.663
LEG C5 C CR16 0.000 -2.649 0.853 -0.226
LEG H5 H H 0.000 -1.953 1.548 0.227
LEG C6 C CR16 0.000 -3.975 1.200 -0.372
LEG H6 H H 0.000 -4.321 2.169 -0.032
LEG C3 C CR16 0.000 -3.112 -1.289 -1.241
LEG H3 H H 0.000 -2.776 -2.262 -1.577
LEG C2 C CR16 0.000 -4.435 -0.928 -1.383
LEG H2 H H 0.000 -5.138 -1.618 -1.831
LEG C1 C CR6 0.000 -4.867 0.314 -0.953
LEG C14 C CH2 0.000 -6.315 0.703 -1.111
LEG H141 H H 0.000 -6.732 0.203 -1.987
LEG H142 H H 0.000 -6.389 1.784 -1.240
LEG C15 C CH2 0.000 -7.094 0.282 0.137
LEG H151 H H 0.000 -6.675 0.783 1.013
LEG H152 H H 0.000 -7.018 -0.799 0.266
LEG C18 C CH2 0.000 -8.563 0.676 -0.024
LEG H181 H H 0.000 -8.980 0.176 -0.900
LEG H182 H H 0.000 -8.637 1.758 -0.154
LEG C21 C CH2 0.000 -9.343 0.256 1.224
LEG H211 H H 0.000 -8.924 0.756 2.100
LEG H212 H H 0.000 -9.267 -0.825 1.353
LEG C24 C CH2 0.000 -10.813 0.650 1.064
LEG H241 H H 0.000 -11.229 0.150 0.188
LEG H242 H H 0.000 -10.887 1.732 0.934
LEG C27 C CH3 0.000 -11.593 0.230 2.312
LEG H273 H H 0.000 -12.612 0.502 2.205
LEG H272 H H 0.000 -11.522 -0.820 2.441
LEG H271 H H 0.000 -11.190 0.714 3.165
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
LEG O13 n/a C11 START
LEG C11 O13 C4 .
LEG C12 C11 C33 .
LEG H12 C12 . .
LEG C33 C12 H331 .
LEG H332 C33 . .
LEG H331 C33 . .
LEG C4 C11 C3 .
LEG C5 C4 C6 .
LEG H5 C5 . .
LEG C6 C5 H6 .
LEG H6 C6 . .
LEG C3 C4 C2 .
LEG H3 C3 . .
LEG C2 C3 C1 .
LEG H2 C2 . .
LEG C1 C2 C14 .
LEG C14 C1 C15 .
LEG H141 C14 . .
LEG H142 C14 . .
LEG C15 C14 C18 .
LEG H151 C15 . .
LEG H152 C15 . .
LEG C18 C15 C21 .
LEG H181 C18 . .
LEG H182 C18 . .
LEG C21 C18 C24 .
LEG H211 C21 . .
LEG H212 C21 . .
LEG C24 C21 C27 .
LEG H241 C24 . .
LEG H242 C24 . .
LEG C27 C24 H271 .
LEG H273 C27 . .
LEG H272 C27 . .
LEG H271 C27 . END
LEG C1 C6 . 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
LEG C27 C24 single 1.513 0.020
LEG H271 C27 single 1.059 0.020
LEG H272 C27 single 1.059 0.020
LEG H273 C27 single 1.059 0.020
LEG C24 C21 single 1.524 0.020
LEG H241 C24 single 1.092 0.020
LEG H242 C24 single 1.092 0.020
LEG C21 C18 single 1.524 0.020
LEG H211 C21 single 1.092 0.020
LEG H212 C21 single 1.092 0.020
LEG C18 C15 single 1.524 0.020
LEG H181 C18 single 1.092 0.020
LEG H182 C18 single 1.092 0.020
LEG C15 C14 single 1.524 0.020
LEG H151 C15 single 1.092 0.020
LEG H152 C15 single 1.092 0.020
LEG C14 C1 single 1.511 0.020
LEG H141 C14 single 1.092 0.020
LEG H142 C14 single 1.092 0.020
LEG C1 C2 single 1.390 0.020
LEG C1 C6 double 1.390 0.020
LEG C6 C5 single 1.390 0.020
LEG H6 C6 single 1.083 0.020
LEG C5 C4 double 1.390 0.020
LEG H5 C5 single 1.083 0.020
LEG C2 C3 double 1.390 0.020
LEG H2 C2 single 1.083 0.020
LEG C3 C4 single 1.390 0.020
LEG H3 C3 single 1.083 0.020
LEG C4 C11 single 1.500 0.020
LEG C11 O13 double 1.220 0.020
LEG C12 C11 single 1.475 0.020
LEG C33 C12 double 1.320 0.020
LEG H12 C12 single 1.077 0.020
LEG H331 C33 single 1.077 0.020
LEG H332 C33 single 1.077 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
LEG O13 C11 C12 120.500 3.000
LEG O13 C11 C4 120.500 3.000
LEG C12 C11 C4 120.000 3.000
LEG C11 C12 H12 120.000 3.000
LEG C11 C12 C33 120.000 3.000
LEG H12 C12 C33 120.000 3.000
LEG C12 C33 H332 120.000 3.000
LEG C12 C33 H331 120.000 3.000
LEG H332 C33 H331 120.000 3.000
LEG C11 C4 C5 120.000 3.000
LEG C11 C4 C3 120.000 3.000
LEG C5 C4 C3 120.000 3.000
LEG C4 C5 H5 120.000 3.000
LEG C4 C5 C6 120.000 3.000
LEG H5 C5 C6 120.000 3.000
LEG C5 C6 H6 120.000 3.000
LEG C5 C6 C1 120.000 3.000
LEG H6 C6 C1 120.000 3.000
LEG C4 C3 H3 120.000 3.000
LEG C4 C3 C2 120.000 3.000
LEG H3 C3 C2 120.000 3.000
LEG C3 C2 H2 120.000 3.000
LEG C3 C2 C1 120.000 3.000
LEG H2 C2 C1 120.000 3.000
LEG C2 C1 C14 120.000 3.000
LEG C2 C1 C6 120.000 3.000
LEG C14 C1 C6 120.000 3.000
LEG C1 C14 H141 109.470 3.000
LEG C1 C14 H142 109.470 3.000
LEG C1 C14 C15 109.470 3.000
LEG H141 C14 H142 107.900 3.000
LEG H141 C14 C15 109.470 3.000
LEG H142 C14 C15 109.470 3.000
LEG C14 C15 H151 109.470 3.000
LEG C14 C15 H152 109.470 3.000
LEG C14 C15 C18 111.000 3.000
LEG H151 C15 H152 107.900 3.000
LEG H151 C15 C18 109.470 3.000
LEG H152 C15 C18 109.470 3.000
LEG C15 C18 H181 109.470 3.000
LEG C15 C18 H182 109.470 3.000
LEG C15 C18 C21 111.000 3.000
LEG H181 C18 H182 107.900 3.000
LEG H181 C18 C21 109.470 3.000
LEG H182 C18 C21 109.470 3.000
LEG C18 C21 H211 109.470 3.000
LEG C18 C21 H212 109.470 3.000
LEG C18 C21 C24 111.000 3.000
LEG H211 C21 H212 107.900 3.000
LEG H211 C21 C24 109.470 3.000
LEG H212 C21 C24 109.470 3.000
LEG C21 C24 H241 109.470 3.000
LEG C21 C24 H242 109.470 3.000
LEG C21 C24 C27 111.000 3.000
LEG H241 C24 H242 107.900 3.000
LEG H241 C24 C27 109.470 3.000
LEG H242 C24 C27 109.470 3.000
LEG C24 C27 H273 109.470 3.000
LEG C24 C27 H272 109.470 3.000
LEG C24 C27 H271 109.470 3.000
LEG H273 C27 H272 109.470 3.000
LEG H273 C27 H271 109.470 3.000
LEG H272 C27 H271 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
LEG var_1 O13 C11 C12 C33 0.033 20.000 1
LEG CONST_1 C11 C12 C33 H331 -0.010 0.000 0
LEG var_2 O13 C11 C4 C3 -179.753 20.000 1
LEG CONST_2 C11 C4 C5 C6 180.000 0.000 0
LEG CONST_3 C4 C5 C6 C1 0.000 0.000 0
LEG CONST_4 C11 C4 C3 C2 180.000 0.000 0
LEG CONST_5 C4 C3 C2 C1 0.000 0.000 0
LEG CONST_6 C3 C2 C1 C14 180.000 0.000 0
LEG CONST_7 C2 C1 C6 C5 0.000 0.000 0
LEG var_3 C2 C1 C14 C15 89.958 20.000 2
LEG var_4 C1 C14 C15 C18 -179.983 20.000 3
LEG var_5 C14 C15 C18 C21 -179.999 20.000 3
LEG var_6 C15 C18 C21 C24 179.983 20.000 3
LEG var_7 C18 C21 C24 C27 180.000 20.000 3
LEG var_8 C21 C24 C27 H271 59.998 20.000 3
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
LEG plan-1 C1 0.020
LEG plan-1 C14 0.020
LEG plan-1 C6 0.020
LEG plan-1 C2 0.020
LEG plan-1 C5 0.020
LEG plan-1 C3 0.020
LEG plan-1 C4 0.020
LEG plan-1 H6 0.020
LEG plan-1 H5 0.020
LEG plan-1 H2 0.020
LEG plan-1 H3 0.020
LEG plan-1 C11 0.020
LEG plan-2 C11 0.020
LEG plan-2 C4 0.020
LEG plan-2 O13 0.020
LEG plan-2 C12 0.020
LEG plan-2 H12 0.020
LEG plan-3 C12 0.020
LEG plan-3 C11 0.020
LEG plan-3 C33 0.020
LEG plan-3 H12 0.020
LEG plan-3 H331 0.020
LEG plan-3 H332 0.020
# ------------------------------------------------------
|
