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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
AE4 AE4 '3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL ' non-polymer 44 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AE4
#
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
AE4 O19 O OH1 0.000 0.000 0.000 0.000
AE4 H19 H H 0.000 0.665 -0.513 -0.479
AE4 C18 C CH2 0.000 -0.814 -0.883 0.775
AE4 H181 H H 0.000 -0.187 -1.425 1.485
AE4 H182 H H 0.000 -1.309 -1.595 0.112
AE4 C17 C CH2 0.000 -1.866 -0.073 1.534
AE4 H171 H H 0.000 -1.372 0.698 2.129
AE4 H172 H H 0.000 -2.429 -0.736 2.195
AE4 O16 O O2 0.000 -2.758 0.541 0.601
AE4 C15 C CH2 0.000 -3.713 1.279 1.367
AE4 H151 H H 0.000 -3.195 2.033 1.965
AE4 H152 H H 0.000 -4.251 0.598 2.030
AE4 C14 C CH2 0.000 -4.702 1.965 0.424
AE4 H141 H H 0.000 -4.154 2.578 -0.295
AE4 H142 H H 0.000 -5.375 2.600 1.003
AE4 O13 O O2 0.000 -5.461 0.975 -0.273
AE4 C12 C CH2 0.000 -6.363 1.675 -1.133
AE4 H121 H H 0.000 -5.794 2.291 -1.832
AE4 H122 H H 0.000 -7.015 2.313 -0.533
AE4 C11 C CH2 0.000 -7.210 0.667 -1.912
AE4 H111 H H 0.000 -6.554 -0.027 -2.441
AE4 H112 H H 0.000 -7.834 1.198 -2.633
AE4 O10 O O2 0.000 -8.041 -0.060 -1.004
AE4 C9 C CH2 0.000 -8.803 -0.980 -1.789
AE4 H9C1 H H 0.000 -8.126 -1.652 -2.320
AE4 H9C2 H H 0.000 -9.407 -0.427 -2.512
AE4 C8 C CH2 0.000 -9.719 -1.794 -0.873
AE4 H8C1 H H 0.000 -9.121 -2.276 -0.097
AE4 H8C2 H H 0.000 -10.235 -2.557 -1.460
AE4 O7 O O2 0.000 -10.679 -0.927 -0.267
AE4 C6 C CH2 0.000 -11.500 -1.742 0.572
AE4 H6C1 H H 0.000 -10.880 -2.224 1.331
AE4 H6C2 H H 0.000 -11.993 -2.506 -0.033
AE4 C5 C CH2 0.000 -12.556 -0.870 1.254
AE4 H5C1 H H 0.000 -12.064 -0.055 1.788
AE4 H5C2 H H 0.000 -13.125 -1.476 1.962
AE4 O4 O O2 0.000 -13.440 -0.332 0.268
AE4 C3 C CH2 0.000 -14.398 0.468 0.964
AE4 H3C1 H H 0.000 -13.882 1.266 1.502
AE4 H3C2 H H 0.000 -14.943 -0.156 1.676
AE4 C2 C CH3 0.000 -15.380 1.077 -0.039
AE4 H2C3 H H 0.000 -15.882 0.303 -0.562
AE4 H2C2 H H 0.000 -16.092 1.672 0.474
AE4 H2C1 H H 0.000 -14.853 1.683 -0.732
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
AE4 O19 n/a C18 START
AE4 H19 O19 . .
AE4 C18 O19 C17 .
AE4 H181 C18 . .
AE4 H182 C18 . .
AE4 C17 C18 O16 .
AE4 H171 C17 . .
AE4 H172 C17 . .
AE4 O16 C17 C15 .
AE4 C15 O16 C14 .
AE4 H151 C15 . .
AE4 H152 C15 . .
AE4 C14 C15 O13 .
AE4 H141 C14 . .
AE4 H142 C14 . .
AE4 O13 C14 C12 .
AE4 C12 O13 C11 .
AE4 H121 C12 . .
AE4 H122 C12 . .
AE4 C11 C12 O10 .
AE4 H111 C11 . .
AE4 H112 C11 . .
AE4 O10 C11 C9 .
AE4 C9 O10 C8 .
AE4 H9C1 C9 . .
AE4 H9C2 C9 . .
AE4 C8 C9 O7 .
AE4 H8C1 C8 . .
AE4 H8C2 C8 . .
AE4 O7 C8 C6 .
AE4 C6 O7 C5 .
AE4 H6C1 C6 . .
AE4 H6C2 C6 . .
AE4 C5 C6 O4 .
AE4 H5C1 C5 . .
AE4 H5C2 C5 . .
AE4 O4 C5 C3 .
AE4 C3 O4 C2 .
AE4 H3C1 C3 . .
AE4 H3C2 C3 . .
AE4 C2 C3 H2C1 .
AE4 H2C3 C2 . .
AE4 H2C2 C2 . .
AE4 H2C1 C2 . 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
AE4 C2 C3 single 1.513 0.020
AE4 H2C1 C2 single 1.059 0.020
AE4 H2C2 C2 single 1.059 0.020
AE4 H2C3 C2 single 1.059 0.020
AE4 C3 O4 single 1.426 0.020
AE4 H3C1 C3 single 1.092 0.020
AE4 H3C2 C3 single 1.092 0.020
AE4 O4 C5 single 1.426 0.020
AE4 C5 C6 single 1.524 0.020
AE4 H5C1 C5 single 1.092 0.020
AE4 H5C2 C5 single 1.092 0.020
AE4 C6 O7 single 1.426 0.020
AE4 H6C1 C6 single 1.092 0.020
AE4 H6C2 C6 single 1.092 0.020
AE4 O7 C8 single 1.426 0.020
AE4 C8 C9 single 1.524 0.020
AE4 H8C1 C8 single 1.092 0.020
AE4 H8C2 C8 single 1.092 0.020
AE4 C9 O10 single 1.426 0.020
AE4 H9C1 C9 single 1.092 0.020
AE4 H9C2 C9 single 1.092 0.020
AE4 O10 C11 single 1.426 0.020
AE4 C11 C12 single 1.524 0.020
AE4 H111 C11 single 1.092 0.020
AE4 H112 C11 single 1.092 0.020
AE4 C12 O13 single 1.426 0.020
AE4 H121 C12 single 1.092 0.020
AE4 H122 C12 single 1.092 0.020
AE4 O13 C14 single 1.426 0.020
AE4 C14 C15 single 1.524 0.020
AE4 H141 C14 single 1.092 0.020
AE4 H142 C14 single 1.092 0.020
AE4 C15 O16 single 1.426 0.020
AE4 H151 C15 single 1.092 0.020
AE4 H152 C15 single 1.092 0.020
AE4 O16 C17 single 1.426 0.020
AE4 C17 C18 single 1.524 0.020
AE4 H171 C17 single 1.092 0.020
AE4 H172 C17 single 1.092 0.020
AE4 C18 O19 single 1.432 0.020
AE4 H181 C18 single 1.092 0.020
AE4 H182 C18 single 1.092 0.020
AE4 H19 O19 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
AE4 H19 O19 C18 109.470 3.000
AE4 O19 C18 H181 109.470 3.000
AE4 O19 C18 H182 109.470 3.000
AE4 O19 C18 C17 109.470 3.000
AE4 H181 C18 H182 107.900 3.000
AE4 H181 C18 C17 109.470 3.000
AE4 H182 C18 C17 109.470 3.000
AE4 C18 C17 H171 109.470 3.000
AE4 C18 C17 H172 109.470 3.000
AE4 C18 C17 O16 109.470 3.000
AE4 H171 C17 H172 107.900 3.000
AE4 H171 C17 O16 109.470 3.000
AE4 H172 C17 O16 109.470 3.000
AE4 C17 O16 C15 111.800 3.000
AE4 O16 C15 H151 109.470 3.000
AE4 O16 C15 H152 109.470 3.000
AE4 O16 C15 C14 109.470 3.000
AE4 H151 C15 H152 107.900 3.000
AE4 H151 C15 C14 109.470 3.000
AE4 H152 C15 C14 109.470 3.000
AE4 C15 C14 H141 109.470 3.000
AE4 C15 C14 H142 109.470 3.000
AE4 C15 C14 O13 109.470 3.000
AE4 H141 C14 H142 107.900 3.000
AE4 H141 C14 O13 109.470 3.000
AE4 H142 C14 O13 109.470 3.000
AE4 C14 O13 C12 111.800 3.000
AE4 O13 C12 H121 109.470 3.000
AE4 O13 C12 H122 109.470 3.000
AE4 O13 C12 C11 109.470 3.000
AE4 H121 C12 H122 107.900 3.000
AE4 H121 C12 C11 109.470 3.000
AE4 H122 C12 C11 109.470 3.000
AE4 C12 C11 H111 109.470 3.000
AE4 C12 C11 H112 109.470 3.000
AE4 C12 C11 O10 109.470 3.000
AE4 H111 C11 H112 107.900 3.000
AE4 H111 C11 O10 109.470 3.000
AE4 H112 C11 O10 109.470 3.000
AE4 C11 O10 C9 111.800 3.000
AE4 O10 C9 H9C1 109.470 3.000
AE4 O10 C9 H9C2 109.470 3.000
AE4 O10 C9 C8 109.470 3.000
AE4 H9C1 C9 H9C2 107.900 3.000
AE4 H9C1 C9 C8 109.470 3.000
AE4 H9C2 C9 C8 109.470 3.000
AE4 C9 C8 H8C1 109.470 3.000
AE4 C9 C8 H8C2 109.470 3.000
AE4 C9 C8 O7 109.470 3.000
AE4 H8C1 C8 H8C2 107.900 3.000
AE4 H8C1 C8 O7 109.470 3.000
AE4 H8C2 C8 O7 109.470 3.000
AE4 C8 O7 C6 111.800 3.000
AE4 O7 C6 H6C1 109.470 3.000
AE4 O7 C6 H6C2 109.470 3.000
AE4 O7 C6 C5 109.470 3.000
AE4 H6C1 C6 H6C2 107.900 3.000
AE4 H6C1 C6 C5 109.470 3.000
AE4 H6C2 C6 C5 109.470 3.000
AE4 C6 C5 H5C1 109.470 3.000
AE4 C6 C5 H5C2 109.470 3.000
AE4 C6 C5 O4 109.470 3.000
AE4 H5C1 C5 H5C2 107.900 3.000
AE4 H5C1 C5 O4 109.470 3.000
AE4 H5C2 C5 O4 109.470 3.000
AE4 C5 O4 C3 111.800 3.000
AE4 O4 C3 H3C1 109.470 3.000
AE4 O4 C3 H3C2 109.470 3.000
AE4 O4 C3 C2 109.470 3.000
AE4 H3C1 C3 H3C2 107.900 3.000
AE4 H3C1 C3 C2 109.470 3.000
AE4 H3C2 C3 C2 109.470 3.000
AE4 C3 C2 H2C3 109.470 3.000
AE4 C3 C2 H2C2 109.470 3.000
AE4 C3 C2 H2C1 109.470 3.000
AE4 H2C3 C2 H2C2 109.470 3.000
AE4 H2C3 C2 H2C1 109.470 3.000
AE4 H2C2 C2 H2C1 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
AE4 var_1 H19 O19 C18 C17 179.991 20.000 1
AE4 var_2 O19 C18 C17 O16 65.052 20.000 3
AE4 var_3 C18 C17 O16 C15 179.997 20.000 1
AE4 var_4 C17 O16 C15 C14 179.989 20.000 1
AE4 var_5 O16 C15 C14 O13 65.005 20.000 3
AE4 var_6 C15 C14 O13 C12 179.960 20.000 1
AE4 var_7 C14 O13 C12 C11 -179.992 20.000 1
AE4 var_8 O13 C12 C11 O10 65.024 20.000 3
AE4 var_9 C12 C11 O10 C9 179.998 20.000 1
AE4 var_10 C11 O10 C9 C8 -179.986 20.000 1
AE4 var_11 O10 C9 C8 O7 64.967 20.000 3
AE4 var_12 C9 C8 O7 C6 -179.971 20.000 1
AE4 var_13 C8 O7 C6 C5 -179.960 20.000 1
AE4 var_14 O7 C6 C5 O4 64.956 20.000 3
AE4 var_15 C6 C5 O4 C3 179.975 20.000 1
AE4 var_16 C5 O4 C3 C2 -179.983 20.000 1
AE4 var_17 O4 C3 C2 H2C1 -59.969 20.000 3
# ------------------------------------------------------
|
