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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
2DE 2DE '(2E,6E)-7,11-dimethyldodeca-2,6,10-t' non-polymer 46 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DE
#
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
2DE O3B O OP -0.666 0.000 0.000 0.000
2DE PB P P 0.000 -1.166 -0.638 0.722
2DE O1B O OP -0.666 -1.087 -0.310 2.197
2DE O2B O OP -0.666 -1.116 -2.139 0.536
2DE O3A O O2 0.000 -2.547 -0.069 0.120
2DE PA P P 0.000 -3.338 1.326 0.262
2DE O1A O OP -0.500 -3.258 1.800 1.665
2DE O2A O OP -0.500 -2.727 2.336 -0.637
2DE O1 O O2 0.000 -4.881 1.111 -0.144
2DE C1 C CH2 0.000 -5.869 2.138 -0.023
2DE H1 H H 0.000 -5.581 2.992 -0.639
2DE H1A H H 0.000 -5.942 2.451 1.020
2DE C2 C C1 0.000 -7.202 1.608 -0.486
2DE H2 H H 0.000 -7.268 1.035 -1.396
2DE C3 C C1 0.000 -8.281 1.846 0.218
2DE H3 H H 0.000 -8.215 2.418 1.128
2DE C5 C CH2 0.000 -9.614 1.318 -0.244
2DE H5 H H 0.000 -9.470 0.695 -1.129
2DE H5A H H 0.000 -10.269 2.155 -0.492
2DE C6 C CH2 0.000 -10.248 0.484 0.872
2DE H6 H H 0.000 -10.389 1.109 1.756
2DE H6A H H 0.000 -9.590 -0.351 1.119
2DE C7 C C1 0.000 -11.581 -0.044 0.409
2DE H7 H H 0.000 -12.352 0.641 0.097
2DE C8 C C 0.000 -11.802 -1.334 0.386
2DE C10 C CH3 0.000 -10.683 -2.296 0.693
2DE H10B H H 0.000 -10.882 -3.231 0.235
2DE H10A H H 0.000 -9.770 -1.909 0.320
2DE H10 H H 0.000 -10.607 -2.429 1.742
2DE C9 C CH2 0.000 -13.174 -1.859 0.051
2DE H9 H H 0.000 -13.922 -1.100 0.293
2DE H9A H H 0.000 -13.371 -2.761 0.633
2DE C11 C CH2 0.000 -13.244 -2.188 -1.442
2DE H11 H H 0.000 -12.495 -2.945 -1.683
2DE H11A H H 0.000 -13.046 -1.285 -2.024
2DE C12 C C1 0.000 -14.617 -2.712 -1.777
2DE H12 H H 0.000 -15.018 -3.554 -1.238
2DE C13 C C 0.000 -15.322 -2.143 -2.723
2DE C15 C CH3 0.000 -16.695 -2.666 -3.058
2DE H15B H H 0.000 -16.901 -2.492 -4.083
2DE H15A H H 0.000 -16.736 -3.707 -2.864
2DE H15 H H 0.000 -17.419 -2.170 -2.465
2DE C14 C CH3 0.000 -14.761 -0.964 -3.476
2DE H14B H H 0.000 -15.464 -0.636 -4.197
2DE H14A H H 0.000 -14.558 -0.174 -2.799
2DE H14 H H 0.000 -13.864 -1.248 -3.963
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
2DE O3B n/a PB START
2DE PB O3B O3A .
2DE O1B PB . .
2DE O2B PB . .
2DE O3A PB PA .
2DE PA O3A O1 .
2DE O1A PA . .
2DE O2A PA . .
2DE O1 PA C1 .
2DE C1 O1 C2 .
2DE H1 C1 . .
2DE H1A C1 . .
2DE C2 C1 C3 .
2DE H2 C2 . .
2DE C3 C2 C5 .
2DE H3 C3 . .
2DE C5 C3 C6 .
2DE H5 C5 . .
2DE H5A C5 . .
2DE C6 C5 C7 .
2DE H6 C6 . .
2DE H6A C6 . .
2DE C7 C6 C8 .
2DE H7 C7 . .
2DE C8 C7 C9 .
2DE C10 C8 H10 .
2DE H10B C10 . .
2DE H10A C10 . .
2DE H10 C10 . .
2DE C9 C8 C11 .
2DE H9 C9 . .
2DE H9A C9 . .
2DE C11 C9 C12 .
2DE H11 C11 . .
2DE H11A C11 . .
2DE C12 C11 C13 .
2DE H12 C12 . .
2DE C13 C12 C14 .
2DE C15 C13 H15 .
2DE H15B C15 . .
2DE H15A C15 . .
2DE H15 C15 . .
2DE C14 C13 H14 .
2DE H14B C14 . .
2DE H14A C14 . .
2DE H14 C14 . 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
2DE C1 O1 single 1.426 0.020
2DE C2 C1 single 1.510 0.020
2DE O1 PA single 1.610 0.020
2DE C3 C2 double 1.330 0.020
2DE C5 C3 single 1.510 0.020
2DE C6 C5 single 1.524 0.020
2DE C7 C6 single 1.510 0.020
2DE C8 C7 double 1.340 0.020
2DE C9 C8 single 1.510 0.020
2DE C10 C8 single 1.500 0.020
2DE C11 C9 single 1.524 0.020
2DE O1A PA deloc 1.510 0.020
2DE O2A PA deloc 1.510 0.020
2DE PA O3A single 1.610 0.020
2DE O1B PB deloc 1.510 0.020
2DE O2B PB deloc 1.510 0.020
2DE O3A PB single 1.610 0.020
2DE PB O3B deloc 1.510 0.020
2DE C12 C11 single 1.510 0.020
2DE C13 C12 double 1.340 0.020
2DE C14 C13 single 1.500 0.020
2DE C15 C13 single 1.500 0.020
2DE H1 C1 single 1.092 0.020
2DE H1A C1 single 1.092 0.020
2DE H2 C2 single 1.077 0.020
2DE H3 C3 single 1.077 0.020
2DE H5 C5 single 1.092 0.020
2DE H5A C5 single 1.092 0.020
2DE H6 C6 single 1.092 0.020
2DE H6A C6 single 1.092 0.020
2DE H7 C7 single 1.077 0.020
2DE H9 C9 single 1.092 0.020
2DE H9A C9 single 1.092 0.020
2DE H10 C10 single 1.059 0.020
2DE H10A C10 single 1.059 0.020
2DE H10B C10 single 1.059 0.020
2DE H11 C11 single 1.092 0.020
2DE H11A C11 single 1.092 0.020
2DE H12 C12 single 1.077 0.020
2DE H14 C14 single 1.059 0.020
2DE H14A C14 single 1.059 0.020
2DE H14B C14 single 1.059 0.020
2DE H15 C15 single 1.059 0.020
2DE H15A C15 single 1.059 0.020
2DE H15B C15 single 1.059 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
2DE O3B PB O1B 119.900 3.000
2DE O3B PB O2B 119.900 3.000
2DE O3B PB O3A 108.200 3.000
2DE O1B PB O2B 119.900 3.000
2DE O1B PB O3A 108.200 3.000
2DE O2B PB O3A 108.200 3.000
2DE PB O3A PA 120.500 3.000
2DE O3A PA O1A 108.200 3.000
2DE O3A PA O2A 108.200 3.000
2DE O3A PA O1 102.600 3.000
2DE O1A PA O2A 119.900 3.000
2DE O1A PA O1 108.200 3.000
2DE O2A PA O1 108.200 3.000
2DE PA O1 C1 120.500 3.000
2DE O1 C1 H1 109.470 3.000
2DE O1 C1 H1A 109.470 3.000
2DE O1 C1 C2 109.500 3.000
2DE H1 C1 H1A 107.900 3.000
2DE H1 C1 C2 109.470 3.000
2DE H1A C1 C2 109.470 3.000
2DE C1 C2 H2 120.000 3.000
2DE C1 C2 C3 120.000 3.000
2DE H2 C2 C3 120.000 3.000
2DE C2 C3 H3 120.000 3.000
2DE C2 C3 C5 120.000 3.000
2DE H3 C3 C5 120.000 3.000
2DE C3 C5 H5 109.470 3.000
2DE C3 C5 H5A 109.470 3.000
2DE C3 C5 C6 109.470 3.000
2DE H5 C5 H5A 107.900 3.000
2DE H5 C5 C6 109.470 3.000
2DE H5A C5 C6 109.470 3.000
2DE C5 C6 H6 109.470 3.000
2DE C5 C6 H6A 109.470 3.000
2DE C5 C6 C7 109.470 3.000
2DE H6 C6 H6A 107.900 3.000
2DE H6 C6 C7 109.470 3.000
2DE H6A C6 C7 109.470 3.000
2DE C6 C7 H7 120.000 3.000
2DE C6 C7 C8 120.500 3.000
2DE H7 C7 C8 120.000 3.000
2DE C7 C8 C10 120.000 3.000
2DE C7 C8 C9 120.000 3.000
2DE C10 C8 C9 120.000 3.000
2DE C8 C10 H10B 109.470 3.000
2DE C8 C10 H10A 109.470 3.000
2DE C8 C10 H10 109.470 3.000
2DE H10B C10 H10A 109.470 3.000
2DE H10B C10 H10 109.470 3.000
2DE H10A C10 H10 109.470 3.000
2DE C8 C9 H9 109.470 3.000
2DE C8 C9 H9A 109.470 3.000
2DE C8 C9 C11 109.470 3.000
2DE H9 C9 H9A 107.900 3.000
2DE H9 C9 C11 109.470 3.000
2DE H9A C9 C11 109.470 3.000
2DE C9 C11 H11 109.470 3.000
2DE C9 C11 H11A 109.470 3.000
2DE C9 C11 C12 109.470 3.000
2DE H11 C11 H11A 107.900 3.000
2DE H11 C11 C12 109.470 3.000
2DE H11A C11 C12 109.470 3.000
2DE C11 C12 H12 120.000 3.000
2DE C11 C12 C13 120.500 3.000
2DE H12 C12 C13 120.000 3.000
2DE C12 C13 C15 120.000 3.000
2DE C12 C13 C14 120.000 3.000
2DE C15 C13 C14 120.000 3.000
2DE C13 C15 H15B 109.470 3.000
2DE C13 C15 H15A 109.470 3.000
2DE C13 C15 H15 109.470 3.000
2DE H15B C15 H15A 109.470 3.000
2DE H15B C15 H15 109.470 3.000
2DE H15A C15 H15 109.470 3.000
2DE C13 C14 H14B 109.470 3.000
2DE C13 C14 H14A 109.470 3.000
2DE C13 C14 H14 109.470 3.000
2DE H14B C14 H14A 109.470 3.000
2DE H14B C14 H14 109.470 3.000
2DE H14A C14 H14 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
2DE var_1 O3B PB O3A PA -74.918 20.000 1
2DE var_2 PB O3A PA O1 -160.028 20.000 1
2DE var_3 O3A PA O1 C1 175.017 20.000 1
2DE var_4 PA O1 C1 C2 179.981 20.000 1
2DE var_5 O1 C1 C2 C3 135.016 20.000 1
2DE CONST_1 C1 C2 C3 C5 179.967 0.000 0
2DE var_6 C2 C3 C5 C6 124.955 20.000 1
2DE var_7 C3 C5 C6 C7 180.000 20.000 3
2DE var_8 C5 C6 C7 C8 121.549 20.000 1
2DE CONST_2 C6 C7 C8 C9 174.139 0.000 0
2DE var_9 C7 C8 C10 H10 84.797 20.000 1
2DE var_10 C7 C8 C9 C11 94.921 20.000 3
2DE var_11 C8 C9 C11 C12 -179.999 20.000 3
2DE var_12 C9 C11 C12 C13 125.070 20.000 1
2DE CONST_3 C11 C12 C13 C14 -0.046 0.000 0
2DE var_13 C12 C13 C15 H15 89.948 20.000 1
2DE var_14 C12 C13 C14 H14 60.041 20.000 1
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
2DE plan-1 C2 0.020
2DE plan-1 C1 0.020
2DE plan-1 C3 0.020
2DE plan-1 H2 0.020
2DE plan-1 C5 0.020
2DE plan-1 H3 0.020
2DE plan-2 C7 0.020
2DE plan-2 C6 0.020
2DE plan-2 C8 0.020
2DE plan-2 H7 0.020
2DE plan-2 C9 0.020
2DE plan-2 C10 0.020
2DE plan-3 C12 0.020
2DE plan-3 C11 0.020
2DE plan-3 C13 0.020
2DE plan-3 H12 0.020
2DE plan-3 C14 0.020
2DE plan-3 C15 0.020
# ------------------------------------------------------
|
