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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
P33 P33 '3,6,9,12,15,18-HEXAOXAICOSANE-1,20-D' non-polymer 52 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P33
#
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
P33 O1 O OH1 0.000 0.000 0.000 0.000
P33 HO1 H H 0.000 0.639 -0.725 -0.029
P33 C2 C CH2 0.000 -0.603 0.051 1.295
P33 H21 H H 0.000 0.170 0.215 2.049
P33 H22A H H 0.000 -1.111 -0.894 1.496
P33 C3 C CH2 0.000 -1.614 1.197 1.342
P33 H31 H H 0.000 -1.104 2.141 1.141
P33 H32 H H 0.000 -2.074 1.235 2.332
P33 O4 O O2 0.000 -2.625 0.980 0.354
P33 C5 C CH2 0.000 -3.535 2.078 0.448
P33 H51 H H 0.000 -3.001 3.011 0.258
P33 H52 H H 0.000 -3.969 2.106 1.450
P33 C6 C CH2 0.000 -4.649 1.907 -0.587
P33 H61 H H 0.000 -4.213 1.880 -1.587
P33 H62 H H 0.000 -5.343 2.747 -0.515
P33 O7 O O2 0.000 -5.348 0.686 -0.338
P33 C8 C CH2 0.000 -6.368 0.584 -1.332
P33 H81 H H 0.000 -5.910 0.574 -2.323
P33 H82 H H 0.000 -7.041 1.441 -1.252
P33 C9 C CH2 0.000 -7.159 -0.708 -1.121
P33 H91 H H 0.000 -6.486 -1.563 -1.204
P33 H92 H H 0.000 -7.939 -0.785 -1.882
P33 O10 O O2 0.000 -7.758 -0.693 0.176
P33 C11 C CH2 0.000 -8.478 -1.920 0.312
P33 H111 H H 0.000 -7.787 -2.760 0.213
P33 H112 H H 0.000 -9.240 -1.983 -0.467
P33 C12 C CH2 0.000 -9.147 -1.969 1.687
P33 H121 H H 0.000 -8.383 -1.907 2.465
P33 H122 H H 0.000 -9.696 -2.907 1.790
P33 O13 O O2 0.000 -10.050 -0.869 1.816
P33 C14 C CH2 0.000 -10.639 -0.970 3.114
P33 H141 H H 0.000 -9.856 -0.921 3.874
P33 H142 H H 0.000 -11.169 -1.921 3.200
P33 C15 C CH2 0.000 -11.623 0.183 3.318
P33 H151 H H 0.000 -11.090 1.133 3.234
P33 H152 H H 0.000 -12.072 0.106 4.311
P33 O16 O O2 0.000 -12.646 0.119 2.324
P33 C17 C CH2 0.000 -13.528 1.217 2.567
P33 H171 H H 0.000 -12.971 2.153 2.491
P33 H172 H H 0.000 -13.952 1.127 3.569
P33 C18 C CH2 0.000 -14.654 1.206 1.532
P33 H181 H H 0.000 -14.227 1.298 0.531
P33 H182 H H 0.000 -15.326 2.046 1.718
P33 O19 O O2 0.000 -15.381 -0.020 1.631
P33 C20 C CH2 0.000 -16.413 0.031 0.643
P33 H201 H H 0.000 -15.964 0.137 -0.346
P33 H202 H H 0.000 -17.063 0.886 0.841
P33 C21 C CH2 0.000 -17.233 -1.259 0.697
P33 H211 H H 0.000 -16.581 -2.113 0.499
P33 H212 H H 0.000 -18.020 -1.221 -0.060
P33 O22 O OH1 0.000 -17.821 -1.397 1.991
P33 H22 H H 0.000 -18.338 -2.213 2.024
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
P33 O1 n/a C2 START
P33 HO1 O1 . .
P33 C2 O1 C3 .
P33 H21 C2 . .
P33 H22A C2 . .
P33 C3 C2 O4 .
P33 H31 C3 . .
P33 H32 C3 . .
P33 O4 C3 C5 .
P33 C5 O4 C6 .
P33 H51 C5 . .
P33 H52 C5 . .
P33 C6 C5 O7 .
P33 H61 C6 . .
P33 H62 C6 . .
P33 O7 C6 C8 .
P33 C8 O7 C9 .
P33 H81 C8 . .
P33 H82 C8 . .
P33 C9 C8 O10 .
P33 H91 C9 . .
P33 H92 C9 . .
P33 O10 C9 C11 .
P33 C11 O10 C12 .
P33 H111 C11 . .
P33 H112 C11 . .
P33 C12 C11 O13 .
P33 H121 C12 . .
P33 H122 C12 . .
P33 O13 C12 C14 .
P33 C14 O13 C15 .
P33 H141 C14 . .
P33 H142 C14 . .
P33 C15 C14 O16 .
P33 H151 C15 . .
P33 H152 C15 . .
P33 O16 C15 C17 .
P33 C17 O16 C18 .
P33 H171 C17 . .
P33 H172 C17 . .
P33 C18 C17 O19 .
P33 H181 C18 . .
P33 H182 C18 . .
P33 O19 C18 C20 .
P33 C20 O19 C21 .
P33 H201 C20 . .
P33 H202 C20 . .
P33 C21 C20 O22 .
P33 H211 C21 . .
P33 H212 C21 . .
P33 O22 C21 H22 .
P33 H22 O22 . 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
P33 O22 C21 single 1.432 0.020
P33 H22 O22 single 0.967 0.020
P33 C21 C20 single 1.524 0.020
P33 H211 C21 single 1.092 0.020
P33 H212 C21 single 1.092 0.020
P33 C20 O19 single 1.426 0.020
P33 H201 C20 single 1.092 0.020
P33 H202 C20 single 1.092 0.020
P33 O19 C18 single 1.426 0.020
P33 C18 C17 single 1.524 0.020
P33 H181 C18 single 1.092 0.020
P33 H182 C18 single 1.092 0.020
P33 C17 O16 single 1.426 0.020
P33 H171 C17 single 1.092 0.020
P33 H172 C17 single 1.092 0.020
P33 O16 C15 single 1.426 0.020
P33 C15 C14 single 1.524 0.020
P33 H151 C15 single 1.092 0.020
P33 H152 C15 single 1.092 0.020
P33 C14 O13 single 1.426 0.020
P33 H141 C14 single 1.092 0.020
P33 H142 C14 single 1.092 0.020
P33 O13 C12 single 1.426 0.020
P33 C12 C11 single 1.524 0.020
P33 H121 C12 single 1.092 0.020
P33 H122 C12 single 1.092 0.020
P33 C11 O10 single 1.426 0.020
P33 H111 C11 single 1.092 0.020
P33 H112 C11 single 1.092 0.020
P33 O10 C9 single 1.426 0.020
P33 C9 C8 single 1.524 0.020
P33 H91 C9 single 1.092 0.020
P33 H92 C9 single 1.092 0.020
P33 C8 O7 single 1.426 0.020
P33 H81 C8 single 1.092 0.020
P33 H82 C8 single 1.092 0.020
P33 O7 C6 single 1.426 0.020
P33 C6 C5 single 1.524 0.020
P33 H61 C6 single 1.092 0.020
P33 H62 C6 single 1.092 0.020
P33 C5 O4 single 1.426 0.020
P33 H51 C5 single 1.092 0.020
P33 H52 C5 single 1.092 0.020
P33 O4 C3 single 1.426 0.020
P33 C3 C2 single 1.524 0.020
P33 H31 C3 single 1.092 0.020
P33 H32 C3 single 1.092 0.020
P33 C2 O1 single 1.432 0.020
P33 H21 C2 single 1.092 0.020
P33 H22A C2 single 1.092 0.020
P33 HO1 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
P33 HO1 O1 C2 109.470 3.000
P33 O1 C2 H21 109.470 3.000
P33 O1 C2 H22A 109.470 3.000
P33 O1 C2 C3 109.470 3.000
P33 H21 C2 H22A 107.900 3.000
P33 H21 C2 C3 109.470 3.000
P33 H22A C2 C3 109.470 3.000
P33 C2 C3 H31 109.470 3.000
P33 C2 C3 H32 109.470 3.000
P33 C2 C3 O4 109.470 3.000
P33 H31 C3 H32 107.900 3.000
P33 H31 C3 O4 109.470 3.000
P33 H32 C3 O4 109.470 3.000
P33 C3 O4 C5 111.800 3.000
P33 O4 C5 H51 109.470 3.000
P33 O4 C5 H52 109.470 3.000
P33 O4 C5 C6 109.470 3.000
P33 H51 C5 H52 107.900 3.000
P33 H51 C5 C6 109.470 3.000
P33 H52 C5 C6 109.470 3.000
P33 C5 C6 H61 109.470 3.000
P33 C5 C6 H62 109.470 3.000
P33 C5 C6 O7 109.470 3.000
P33 H61 C6 H62 107.900 3.000
P33 H61 C6 O7 109.470 3.000
P33 H62 C6 O7 109.470 3.000
P33 C6 O7 C8 111.800 3.000
P33 O7 C8 H81 109.470 3.000
P33 O7 C8 H82 109.470 3.000
P33 O7 C8 C9 109.470 3.000
P33 H81 C8 H82 107.900 3.000
P33 H81 C8 C9 109.470 3.000
P33 H82 C8 C9 109.470 3.000
P33 C8 C9 H91 109.470 3.000
P33 C8 C9 H92 109.470 3.000
P33 C8 C9 O10 109.470 3.000
P33 H91 C9 H92 107.900 3.000
P33 H91 C9 O10 109.470 3.000
P33 H92 C9 O10 109.470 3.000
P33 C9 O10 C11 111.800 3.000
P33 O10 C11 H111 109.470 3.000
P33 O10 C11 H112 109.470 3.000
P33 O10 C11 C12 109.470 3.000
P33 H111 C11 H112 107.900 3.000
P33 H111 C11 C12 109.470 3.000
P33 H112 C11 C12 109.470 3.000
P33 C11 C12 H121 109.470 3.000
P33 C11 C12 H122 109.470 3.000
P33 C11 C12 O13 109.470 3.000
P33 H121 C12 H122 107.900 3.000
P33 H121 C12 O13 109.470 3.000
P33 H122 C12 O13 109.470 3.000
P33 C12 O13 C14 111.800 3.000
P33 O13 C14 H141 109.470 3.000
P33 O13 C14 H142 109.470 3.000
P33 O13 C14 C15 109.470 3.000
P33 H141 C14 H142 107.900 3.000
P33 H141 C14 C15 109.470 3.000
P33 H142 C14 C15 109.470 3.000
P33 C14 C15 H151 109.470 3.000
P33 C14 C15 H152 109.470 3.000
P33 C14 C15 O16 109.470 3.000
P33 H151 C15 H152 107.900 3.000
P33 H151 C15 O16 109.470 3.000
P33 H152 C15 O16 109.470 3.000
P33 C15 O16 C17 111.800 3.000
P33 O16 C17 H171 109.470 3.000
P33 O16 C17 H172 109.470 3.000
P33 O16 C17 C18 109.470 3.000
P33 H171 C17 H172 107.900 3.000
P33 H171 C17 C18 109.470 3.000
P33 H172 C17 C18 109.470 3.000
P33 C17 C18 H181 109.470 3.000
P33 C17 C18 H182 109.470 3.000
P33 C17 C18 O19 109.470 3.000
P33 H181 C18 H182 107.900 3.000
P33 H181 C18 O19 109.470 3.000
P33 H182 C18 O19 109.470 3.000
P33 C18 O19 C20 111.800 3.000
P33 O19 C20 H201 109.470 3.000
P33 O19 C20 H202 109.470 3.000
P33 O19 C20 C21 109.470 3.000
P33 H201 C20 H202 107.900 3.000
P33 H201 C20 C21 109.470 3.000
P33 H202 C20 C21 109.470 3.000
P33 C20 C21 H211 109.470 3.000
P33 C20 C21 H212 109.470 3.000
P33 C20 C21 O22 109.470 3.000
P33 H211 C21 H212 107.900 3.000
P33 H211 C21 O22 109.470 3.000
P33 H212 C21 O22 109.470 3.000
P33 C21 O22 H22 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
P33 var_1 HO1 O1 C2 C3 -179.968 20.000 1
P33 var_2 O1 C2 C3 O4 60.009 20.000 3
P33 var_3 C2 C3 O4 C5 -179.994 20.000 1
P33 var_4 C3 O4 C5 C6 -179.956 20.000 1
P33 var_5 O4 C5 C6 O7 59.996 20.000 3
P33 var_6 C5 C6 O7 C8 -179.970 20.000 1
P33 var_7 C6 O7 C8 C9 -179.975 20.000 1
P33 var_8 O7 C8 C9 O10 59.957 20.000 3
P33 var_9 C8 C9 O10 C11 -179.968 20.000 1
P33 var_10 C9 O10 C11 C12 -179.965 20.000 1
P33 var_11 O10 C11 C12 O13 59.989 20.000 3
P33 var_12 C11 C12 O13 C14 -179.986 20.000 1
P33 var_13 C12 O13 C14 C15 -179.987 20.000 1
P33 var_14 O13 C14 C15 O16 59.966 20.000 3
P33 var_15 C14 C15 O16 C17 -179.995 20.000 1
P33 var_16 C15 O16 C17 C18 -179.948 20.000 1
P33 var_17 O16 C17 C18 O19 59.978 20.000 3
P33 var_18 C17 C18 O19 C20 -179.975 20.000 1
P33 var_19 C18 O19 C20 C21 179.991 20.000 1
P33 var_20 O19 C20 C21 O22 60.055 20.000 3
P33 var_21 C20 C21 O22 H22 -179.936 20.000 1
# ------------------------------------------------------
|
