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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
CLR CLR 'CHOLESTEROL ' non-polymer 74 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLR
#
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
CLR O1 O OH1 0.000 0.000 0.000 0.000
CLR H1 H H 0.000 0.311 0.198 -0.894
CLR C3 C CH1 0.000 -1.355 -0.453 -0.057
CLR H3 H H 0.000 -1.413 -1.360 -0.674
CLR C2 C CH2 0.000 -1.846 -0.767 1.357
CLR H22 H H 0.000 -1.847 0.149 1.951
CLR H21 H H 0.000 -1.178 -1.497 1.818
CLR C4 C CH2 0.000 -2.233 0.640 -0.672
CLR H41 H H 0.000 -1.947 0.807 -1.712
CLR H42 H H 0.000 -2.120 1.570 -0.111
CLR C5 C C 0.000 -3.681 0.183 -0.609
CLR C10 C CT 0.000 -4.211 -0.285 0.712
CLR C1 C CH2 0.000 -3.265 -1.339 1.295
CLR H12 H H 0.000 -3.273 -2.227 0.660
CLR H11 H H 0.000 -3.594 -1.608 2.301
CLR C19 C CH3 0.000 -4.237 0.910 1.667
CLR H193 H H 0.000 -4.980 1.597 1.354
CLR H192 H H 0.000 -4.458 0.575 2.647
CLR H191 H H 0.000 -3.292 1.387 1.662
CLR C9 C CH1 0.000 -5.630 -0.826 0.650
CLR H9 H H 0.000 -5.580 -1.873 0.319
CLR C11 C CH2 0.000 -6.253 -0.802 2.044
CLR H111 H H 0.000 -6.200 0.220 2.425
CLR H112 H H 0.000 -5.670 -1.461 2.690
CLR C12 C CH2 0.000 -7.717 -1.266 2.022
CLR H121 H H 0.000 -8.161 -1.151 3.013
CLR H122 H H 0.000 -7.772 -2.314 1.720
CLR C13 C CT 0.000 -8.480 -0.404 1.016
CLR C18 C CH3 0.000 -8.298 1.075 1.357
CLR H183 H H 0.000 -8.746 1.670 0.603
CLR H182 H H 0.000 -8.758 1.283 2.288
CLR H181 H H 0.000 -7.265 1.300 1.416
CLR C17 C CH1 0.000 -9.958 -0.712 0.795
CLR H17 H H 0.000 -10.157 -1.777 0.977
CLR C20 C CH1 0.000 -10.823 0.153 1.712
CLR H20 H H 0.000 -10.623 1.214 1.510
CLR C22 C CH2 0.000 -12.301 -0.147 1.453
CLR H221 H H 0.000 -12.497 -1.202 1.652
CLR H222 H H 0.000 -12.539 0.077 0.411
CLR C23 C CH2 0.000 -13.166 0.717 2.371
CLR H231 H H 0.000 -12.967 1.772 2.172
CLR H232 H H 0.000 -12.926 0.493 3.413
CLR C24 C CH2 0.000 -14.644 0.418 2.111
CLR H241 H H 0.000 -14.841 -0.638 2.310
CLR H242 H H 0.000 -14.882 0.641 1.069
CLR C25 C CH1 0.000 -15.510 1.282 3.029
CLR H25 H H 0.000 -15.310 2.343 2.828
CLR C27 C CH3 0.000 -15.175 0.968 4.489
CLR H273 H H 0.000 -14.152 1.175 4.671
CLR H272 H H 0.000 -15.774 1.566 5.127
CLR H271 H H 0.000 -15.367 -0.056 4.685
CLR C26 C CH3 0.000 -16.987 0.982 2.770
CLR H263 H H 0.000 -17.220 1.199 1.760
CLR H262 H H 0.000 -17.181 -0.041 2.965
CLR H261 H H 0.000 -17.587 1.581 3.406
CLR C21 C CH3 0.000 -10.489 -0.161 3.172
CLR H213 H H 0.000 -9.466 0.046 3.354
CLR H212 H H 0.000 -11.088 0.437 3.809
CLR H211 H H 0.000 -10.681 -1.185 3.367
CLR C16 C CH2 0.000 -10.234 -0.360 -0.689
CLR H161 H H 0.000 -10.940 0.469 -0.769
CLR H162 H H 0.000 -10.626 -1.225 -1.229
CLR C15 C CH2 0.000 -8.870 0.059 -1.300
CLR H151 H H 0.000 -8.710 1.139 -1.269
CLR H152 H H 0.000 -8.742 -0.297 -2.325
CLR C14 C CH1 0.000 -7.855 -0.636 -0.386
CLR H14 H H 0.000 -7.813 -1.711 -0.612
CLR C8 C CH1 0.000 -6.458 -0.044 -0.378
CLR H8 H H 0.000 -6.498 1.019 -0.103
CLR C7 C CH2 0.000 -5.822 -0.210 -1.762
CLR H71 H H 0.000 -6.359 0.406 -2.487
CLR H72 H H 0.000 -5.876 -1.258 -2.066
CLR C6 C C1 0.000 -4.387 0.222 -1.701
CLR H6 H H 0.000 -3.920 0.582 -2.602
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
CLR O1 n/a C3 START
CLR H1 O1 . .
CLR C3 O1 C4 .
CLR H3 C3 . .
CLR C2 C3 H21 .
CLR H22 C2 . .
CLR H21 C2 . .
CLR C4 C3 C5 .
CLR H41 C4 . .
CLR H42 C4 . .
CLR C5 C4 C10 .
CLR C10 C5 C9 .
CLR C1 C10 H11 .
CLR H12 C1 . .
CLR H11 C1 . .
CLR C19 C10 H191 .
CLR H193 C19 . .
CLR H192 C19 . .
CLR H191 C19 . .
CLR C9 C10 C11 .
CLR H9 C9 . .
CLR C11 C9 C12 .
CLR H111 C11 . .
CLR H112 C11 . .
CLR C12 C11 C13 .
CLR H121 C12 . .
CLR H122 C12 . .
CLR C13 C12 C17 .
CLR C18 C13 H181 .
CLR H183 C18 . .
CLR H182 C18 . .
CLR H181 C18 . .
CLR C17 C13 C16 .
CLR H17 C17 . .
CLR C20 C17 C21 .
CLR H20 C20 . .
CLR C22 C20 C23 .
CLR H221 C22 . .
CLR H222 C22 . .
CLR C23 C22 C24 .
CLR H231 C23 . .
CLR H232 C23 . .
CLR C24 C23 C25 .
CLR H241 C24 . .
CLR H242 C24 . .
CLR C25 C24 C26 .
CLR H25 C25 . .
CLR C27 C25 H271 .
CLR H273 C27 . .
CLR H272 C27 . .
CLR H271 C27 . .
CLR C26 C25 H261 .
CLR H263 C26 . .
CLR H262 C26 . .
CLR H261 C26 . .
CLR C21 C20 H211 .
CLR H213 C21 . .
CLR H212 C21 . .
CLR H211 C21 . .
CLR C16 C17 C15 .
CLR H161 C16 . .
CLR H162 C16 . .
CLR C15 C16 C14 .
CLR H151 C15 . .
CLR H152 C15 . .
CLR C14 C15 C8 .
CLR H14 C14 . .
CLR C8 C14 C7 .
CLR H8 C8 . .
CLR C7 C8 C6 .
CLR H71 C7 . .
CLR H72 C7 . .
CLR C6 C7 H6 .
CLR H6 C6 . END
CLR C1 C2 . ADD
CLR C5 C6 . ADD
CLR C8 C9 . ADD
CLR C13 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
CLR C1 C2 single 1.524 0.020
CLR C1 C10 single 1.524 0.020
CLR H11 C1 single 1.092 0.020
CLR H12 C1 single 1.092 0.020
CLR C2 C3 single 1.524 0.020
CLR H21 C2 single 1.092 0.020
CLR H22 C2 single 1.092 0.020
CLR C4 C3 single 1.524 0.020
CLR C3 O1 single 1.432 0.020
CLR H3 C3 single 1.099 0.020
CLR C5 C4 single 1.510 0.020
CLR H41 C4 single 1.092 0.020
CLR H42 C4 single 1.092 0.020
CLR C5 C6 double 1.340 0.020
CLR C10 C5 single 1.507 0.020
CLR C6 C7 single 1.510 0.020
CLR H6 C6 single 1.077 0.020
CLR C7 C8 single 1.524 0.020
CLR H71 C7 single 1.092 0.020
CLR H72 C7 single 1.092 0.020
CLR C8 C9 single 1.524 0.020
CLR C8 C14 single 1.524 0.020
CLR H8 C8 single 1.099 0.020
CLR C9 C10 single 1.524 0.020
CLR C11 C9 single 1.524 0.020
CLR H9 C9 single 1.099 0.020
CLR C19 C10 single 1.524 0.020
CLR C12 C11 single 1.524 0.020
CLR H111 C11 single 1.092 0.020
CLR H112 C11 single 1.092 0.020
CLR C13 C12 single 1.524 0.020
CLR H121 C12 single 1.092 0.020
CLR H122 C12 single 1.092 0.020
CLR C13 C14 single 1.524 0.020
CLR C17 C13 single 1.524 0.020
CLR C18 C13 single 1.524 0.020
CLR C14 C15 single 1.524 0.020
CLR H14 C14 single 1.099 0.020
CLR C15 C16 single 1.524 0.020
CLR H151 C15 single 1.092 0.020
CLR H152 C15 single 1.092 0.020
CLR C16 C17 single 1.524 0.020
CLR H161 C16 single 1.092 0.020
CLR H162 C16 single 1.092 0.020
CLR C20 C17 single 1.524 0.020
CLR H17 C17 single 1.099 0.020
CLR H181 C18 single 1.059 0.020
CLR H182 C18 single 1.059 0.020
CLR H183 C18 single 1.059 0.020
CLR H191 C19 single 1.059 0.020
CLR H192 C19 single 1.059 0.020
CLR H193 C19 single 1.059 0.020
CLR C21 C20 single 1.524 0.020
CLR C22 C20 single 1.524 0.020
CLR H20 C20 single 1.099 0.020
CLR H211 C21 single 1.059 0.020
CLR H212 C21 single 1.059 0.020
CLR H213 C21 single 1.059 0.020
CLR C23 C22 single 1.524 0.020
CLR H221 C22 single 1.092 0.020
CLR H222 C22 single 1.092 0.020
CLR C24 C23 single 1.524 0.020
CLR H231 C23 single 1.092 0.020
CLR H232 C23 single 1.092 0.020
CLR C25 C24 single 1.524 0.020
CLR H241 C24 single 1.092 0.020
CLR H242 C24 single 1.092 0.020
CLR C26 C25 single 1.524 0.020
CLR C27 C25 single 1.524 0.020
CLR H25 C25 single 1.099 0.020
CLR H261 C26 single 1.059 0.020
CLR H262 C26 single 1.059 0.020
CLR H263 C26 single 1.059 0.020
CLR H271 C27 single 1.059 0.020
CLR H272 C27 single 1.059 0.020
CLR H273 C27 single 1.059 0.020
CLR H1 O1 single 0.967 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
CLR H1 O1 C3 109.470 3.000
CLR O1 C3 H3 109.470 3.000
CLR O1 C3 C2 109.470 3.000
CLR O1 C3 C4 109.470 3.000
CLR H3 C3 C2 108.340 3.000
CLR H3 C3 C4 108.340 3.000
CLR C2 C3 C4 109.470 3.000
CLR C3 C2 H22 109.470 3.000
CLR C3 C2 H21 109.470 3.000
CLR C3 C2 C1 111.000 3.000
CLR H22 C2 H21 107.900 3.000
CLR H22 C2 C1 109.470 3.000
CLR H21 C2 C1 109.470 3.000
CLR C3 C4 H41 109.470 3.000
CLR C3 C4 H42 109.470 3.000
CLR C3 C4 C5 109.470 3.000
CLR H41 C4 H42 107.900 3.000
CLR H41 C4 C5 109.470 3.000
CLR H42 C4 C5 109.470 3.000
CLR C4 C5 C10 120.000 3.000
CLR C4 C5 C6 120.000 3.000
CLR C10 C5 C6 120.000 3.000
CLR C5 C10 C1 109.470 3.000
CLR C5 C10 C19 109.470 3.000
CLR C5 C10 C9 109.470 3.000
CLR C1 C10 C19 111.000 3.000
CLR C1 C10 C9 111.000 3.000
CLR C19 C10 C9 111.000 3.000
CLR C10 C1 H12 109.470 3.000
CLR C10 C1 H11 109.470 3.000
CLR C10 C1 C2 111.000 3.000
CLR H12 C1 H11 107.900 3.000
CLR H12 C1 C2 109.470 3.000
CLR H11 C1 C2 109.470 3.000
CLR C10 C19 H193 109.470 3.000
CLR C10 C19 H192 109.470 3.000
CLR C10 C19 H191 109.470 3.000
CLR H193 C19 H192 109.470 3.000
CLR H193 C19 H191 109.470 3.000
CLR H192 C19 H191 109.470 3.000
CLR C10 C9 H9 108.340 3.000
CLR C10 C9 C11 111.000 3.000
CLR C10 C9 C8 111.000 3.000
CLR H9 C9 C11 108.340 3.000
CLR H9 C9 C8 108.340 3.000
CLR C11 C9 C8 111.000 3.000
CLR C9 C11 H111 109.470 3.000
CLR C9 C11 H112 109.470 3.000
CLR C9 C11 C12 111.000 3.000
CLR H111 C11 H112 107.900 3.000
CLR H111 C11 C12 109.470 3.000
CLR H112 C11 C12 109.470 3.000
CLR C11 C12 H121 109.470 3.000
CLR C11 C12 H122 109.470 3.000
CLR C11 C12 C13 111.000 3.000
CLR H121 C12 H122 107.900 3.000
CLR H121 C12 C13 109.470 3.000
CLR H122 C12 C13 109.470 3.000
CLR C12 C13 C18 111.000 3.000
CLR C12 C13 C17 111.000 3.000
CLR C12 C13 C14 111.000 3.000
CLR C18 C13 C17 111.000 3.000
CLR C18 C13 C14 111.000 3.000
CLR C17 C13 C14 111.000 3.000
CLR C13 C18 H183 109.470 3.000
CLR C13 C18 H182 109.470 3.000
CLR C13 C18 H181 109.470 3.000
CLR H183 C18 H182 109.470 3.000
CLR H183 C18 H181 109.470 3.000
CLR H182 C18 H181 109.470 3.000
CLR C13 C17 H17 108.340 3.000
CLR C13 C17 C20 111.000 3.000
CLR C13 C17 C16 111.000 3.000
CLR H17 C17 C20 108.340 3.000
CLR H17 C17 C16 108.340 3.000
CLR C20 C17 C16 111.000 3.000
CLR C17 C20 H20 108.340 3.000
CLR C17 C20 C22 111.000 3.000
CLR C17 C20 C21 111.000 3.000
CLR H20 C20 C22 108.340 3.000
CLR H20 C20 C21 108.340 3.000
CLR C22 C20 C21 111.000 3.000
CLR C20 C22 H221 109.470 3.000
CLR C20 C22 H222 109.470 3.000
CLR C20 C22 C23 111.000 3.000
CLR H221 C22 H222 107.900 3.000
CLR H221 C22 C23 109.470 3.000
CLR H222 C22 C23 109.470 3.000
CLR C22 C23 H231 109.470 3.000
CLR C22 C23 H232 109.470 3.000
CLR C22 C23 C24 111.000 3.000
CLR H231 C23 H232 107.900 3.000
CLR H231 C23 C24 109.470 3.000
CLR H232 C23 C24 109.470 3.000
CLR C23 C24 H241 109.470 3.000
CLR C23 C24 H242 109.470 3.000
CLR C23 C24 C25 111.000 3.000
CLR H241 C24 H242 107.900 3.000
CLR H241 C24 C25 109.470 3.000
CLR H242 C24 C25 109.470 3.000
CLR C24 C25 H25 108.340 3.000
CLR C24 C25 C27 111.000 3.000
CLR C24 C25 C26 111.000 3.000
CLR H25 C25 C27 108.340 3.000
CLR H25 C25 C26 108.340 3.000
CLR C27 C25 C26 111.000 3.000
CLR C25 C27 H273 109.470 3.000
CLR C25 C27 H272 109.470 3.000
CLR C25 C27 H271 109.470 3.000
CLR H273 C27 H272 109.470 3.000
CLR H273 C27 H271 109.470 3.000
CLR H272 C27 H271 109.470 3.000
CLR C25 C26 H263 109.470 3.000
CLR C25 C26 H262 109.470 3.000
CLR C25 C26 H261 109.470 3.000
CLR H263 C26 H262 109.470 3.000
CLR H263 C26 H261 109.470 3.000
CLR H262 C26 H261 109.470 3.000
CLR C20 C21 H213 109.470 3.000
CLR C20 C21 H212 109.470 3.000
CLR C20 C21 H211 109.470 3.000
CLR H213 C21 H212 109.470 3.000
CLR H213 C21 H211 109.470 3.000
CLR H212 C21 H211 109.470 3.000
CLR C17 C16 H161 109.470 3.000
CLR C17 C16 H162 109.470 3.000
CLR C17 C16 C15 111.000 3.000
CLR H161 C16 H162 107.900 3.000
CLR H161 C16 C15 109.470 3.000
CLR H162 C16 C15 109.470 3.000
CLR C16 C15 H151 109.470 3.000
CLR C16 C15 H152 109.470 3.000
CLR C16 C15 C14 111.000 3.000
CLR H151 C15 H152 107.900 3.000
CLR H151 C15 C14 109.470 3.000
CLR H152 C15 C14 109.470 3.000
CLR C15 C14 H14 108.340 3.000
CLR C15 C14 C8 111.000 3.000
CLR C15 C14 C13 111.000 3.000
CLR H14 C14 C8 108.340 3.000
CLR H14 C14 C13 108.340 3.000
CLR C8 C14 C13 111.000 3.000
CLR C14 C8 H8 108.340 3.000
CLR C14 C8 C7 111.000 3.000
CLR C14 C8 C9 111.000 3.000
CLR H8 C8 C7 108.340 3.000
CLR H8 C8 C9 108.340 3.000
CLR C7 C8 C9 111.000 3.000
CLR C8 C7 H71 109.470 3.000
CLR C8 C7 H72 109.470 3.000
CLR C8 C7 C6 109.470 3.000
CLR H71 C7 H72 107.900 3.000
CLR H71 C7 C6 109.470 3.000
CLR H72 C7 C6 109.470 3.000
CLR C7 C6 H6 120.000 3.000
CLR C7 C6 C5 120.500 3.000
CLR H6 C6 C5 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
CLR var_1 H1 O1 C3 C4 -60.023 20.000 1
CLR var_2 O1 C3 C2 C1 180.000 20.000 3
CLR var_3 O1 C3 C4 C5 180.000 20.000 3
CLR var_4 C3 C4 C5 C10 60.000 20.000 3
CLR var_5 C4 C5 C6 C7 180.000 20.000 1
CLR var_6 C4 C5 C10 C9 180.000 20.000 1
CLR var_7 C5 C10 C1 C2 60.000 20.000 1
CLR var_8 C10 C1 C2 C3 -60.000 20.000 3
CLR var_9 C5 C10 C19 H191 -50.873 20.000 1
CLR var_10 C5 C10 C9 C11 -150.000 20.000 1
CLR var_11 C10 C9 C11 C12 180.000 20.000 3
CLR var_12 C9 C11 C12 C13 -60.000 20.000 3
CLR var_13 C11 C12 C13 C17 180.000 20.000 1
CLR var_14 C12 C13 C14 C15 180.000 20.000 1
CLR var_15 C12 C13 C18 H181 54.272 20.000 1
CLR var_16 C12 C13 C17 C16 -150.000 20.000 1
CLR var_17 C13 C17 C20 C21 -61.352 20.000 3
CLR var_18 C17 C20 C22 C23 179.941 20.000 3
CLR var_19 C20 C22 C23 C24 179.972 20.000 3
CLR var_20 C22 C23 C24 C25 180.000 20.000 3
CLR var_21 C23 C24 C25 C26 -179.972 20.000 3
CLR var_22 C24 C25 C27 H271 -60.026 20.000 3
CLR var_23 C24 C25 C26 H261 -179.943 20.000 3
CLR var_24 C17 C20 C21 H211 -59.970 20.000 3
CLR var_25 C13 C17 C16 C15 0.000 20.000 3
CLR var_26 C17 C16 C15 C14 30.000 20.000 3
CLR var_27 C16 C15 C14 C8 -150.000 20.000 3
CLR var_28 C15 C14 C8 C7 -60.000 20.000 3
CLR var_29 C14 C8 C9 C10 180.000 20.000 3
CLR var_30 C14 C8 C7 C6 180.000 20.000 3
CLR var_31 C8 C7 C6 C5 30.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CLR chir_01 C3 C2 C4 O1 negativ
CLR chir_02 C8 C7 C9 C14 positiv
CLR chir_03 C9 C8 C10 C11 negativ
CLR chir_04 C10 C1 C5 C9 negativ
CLR chir_05 C13 C12 C14 C17 negativ
CLR chir_06 C14 C8 C13 C15 negativ
CLR chir_07 C17 C13 C16 C20 positiv
CLR chir_08 C20 C17 C21 C22 positiv
CLR chir_09 C25 C24 C26 C27 negativ
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
CLR plan-1 C5 0.020
CLR plan-1 C4 0.020
CLR plan-1 C6 0.020
CLR plan-1 C10 0.020
CLR plan-1 H6 0.020
CLR plan-2 C6 0.020
CLR plan-2 C5 0.020
CLR plan-2 C7 0.020
CLR plan-2 H6 0.020
# ------------------------------------------------------
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