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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
M12 M12 '10-METHYLUNDECANOIC ACID ' non-polymer 37 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M12
#
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
M12 OXT O OC -0.500 0.000 0.000 0.000
M12 C1 C C 0.000 -1.154 -0.467 0.124
M12 O1 O OC -0.500 -1.314 -1.654 0.483
M12 C2 C CH2 0.000 -2.353 0.403 -0.155
M12 H21C H H 0.000 -2.319 0.746 -1.191
M12 H22C H H 0.000 -2.338 1.266 0.514
M12 C3 C CH2 0.000 -3.633 -0.402 0.076
M12 H31C H H 0.000 -3.663 -0.745 1.112
M12 H32C H H 0.000 -3.645 -1.264 -0.593
M12 C4 C CH2 0.000 -4.849 0.482 -0.206
M12 H41C H H 0.000 -4.816 0.826 -1.241
M12 H42C H H 0.000 -4.835 1.345 0.464
M12 C5 C CH2 0.000 -6.130 -0.324 0.026
M12 H51C H H 0.000 -6.161 -0.667 1.062
M12 H52C H H 0.000 -6.142 -1.187 -0.643
M12 C6 C CH2 0.000 -7.347 0.561 -0.257
M12 H61C H H 0.000 -7.314 0.904 -1.293
M12 H62C H H 0.000 -7.333 1.424 0.412
M12 C7 C CH2 0.000 -8.626 -0.245 -0.026
M12 H71C H H 0.000 -8.657 -0.589 1.010
M12 H72C H H 0.000 -8.639 -1.108 -0.695
M12 C8 C CH2 0.000 -9.843 0.639 -0.308
M12 H81C H H 0.000 -9.810 0.983 -1.343
M12 H82C H H 0.000 -9.828 1.502 0.362
M12 C9 C CH2 0.000 -11.124 -0.166 -0.076
M12 H91C H H 0.000 -11.155 -0.510 0.960
M12 H92C H H 0.000 -11.136 -1.029 -0.745
M12 C10 C CH1 0.000 -12.340 0.717 -0.359
M12 H10 H H 0.000 -12.262 1.134 -1.373
M12 C12 C CH3 0.000 -12.389 1.858 0.660
M12 H123 H H 0.000 -11.506 2.439 0.585
M12 H122 H H 0.000 -13.231 2.471 0.465
M12 H121 H H 0.000 -12.465 1.457 1.638
M12 C11 C CH3 0.000 -13.615 -0.120 -0.250
M12 H113 H H 0.000 -14.458 0.491 -0.446
M12 H112 H H 0.000 -13.582 -0.910 -0.955
M12 H111 H H 0.000 -13.692 -0.523 0.727
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
M12 OXT n/a C1 START
M12 C1 OXT C2 .
M12 O1 C1 . .
M12 C2 C1 C3 .
M12 H21C C2 . .
M12 H22C C2 . .
M12 C3 C2 C4 .
M12 H31C C3 . .
M12 H32C C3 . .
M12 C4 C3 C5 .
M12 H41C C4 . .
M12 H42C C4 . .
M12 C5 C4 C6 .
M12 H51C C5 . .
M12 H52C C5 . .
M12 C6 C5 C7 .
M12 H61C C6 . .
M12 H62C C6 . .
M12 C7 C6 C8 .
M12 H71C C7 . .
M12 H72C C7 . .
M12 C8 C7 C9 .
M12 H81C C8 . .
M12 H82C C8 . .
M12 C9 C8 C10 .
M12 H91C C9 . .
M12 H92C C9 . .
M12 C10 C9 C11 .
M12 H10 C10 . .
M12 C12 C10 H121 .
M12 H123 C12 . .
M12 H122 C12 . .
M12 H121 C12 . .
M12 C11 C10 H111 .
M12 H113 C11 . .
M12 H112 C11 . .
M12 H111 C11 . 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
M12 O1 C1 deloc 1.250 0.020
M12 C2 C1 single 1.510 0.020
M12 C1 OXT deloc 1.250 0.020
M12 C3 C2 single 1.524 0.020
M12 C4 C3 single 1.524 0.020
M12 C5 C4 single 1.524 0.020
M12 C6 C5 single 1.524 0.020
M12 C7 C6 single 1.524 0.020
M12 C8 C7 single 1.524 0.020
M12 C9 C8 single 1.524 0.020
M12 C10 C9 single 1.524 0.020
M12 C11 C10 single 1.524 0.020
M12 C12 C10 single 1.524 0.020
M12 H21C C2 single 1.092 0.020
M12 H22C C2 single 1.092 0.020
M12 H31C C3 single 1.092 0.020
M12 H32C C3 single 1.092 0.020
M12 H41C C4 single 1.092 0.020
M12 H42C C4 single 1.092 0.020
M12 H51C C5 single 1.092 0.020
M12 H52C C5 single 1.092 0.020
M12 H61C C6 single 1.092 0.020
M12 H62C C6 single 1.092 0.020
M12 H71C C7 single 1.092 0.020
M12 H72C C7 single 1.092 0.020
M12 H81C C8 single 1.092 0.020
M12 H82C C8 single 1.092 0.020
M12 H91C C9 single 1.092 0.020
M12 H92C C9 single 1.092 0.020
M12 H10 C10 single 1.099 0.020
M12 H111 C11 single 1.059 0.020
M12 H112 C11 single 1.059 0.020
M12 H113 C11 single 1.059 0.020
M12 H121 C12 single 1.059 0.020
M12 H122 C12 single 1.059 0.020
M12 H123 C12 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
M12 OXT C1 O1 123.000 3.000
M12 OXT C1 C2 118.500 3.000
M12 O1 C1 C2 118.500 3.000
M12 C1 C2 H21C 109.470 3.000
M12 C1 C2 H22C 109.470 3.000
M12 C1 C2 C3 109.470 3.000
M12 H21C C2 H22C 107.900 3.000
M12 H21C C2 C3 109.470 3.000
M12 H22C C2 C3 109.470 3.000
M12 C2 C3 H31C 109.470 3.000
M12 C2 C3 H32C 109.470 3.000
M12 C2 C3 C4 111.000 3.000
M12 H31C C3 H32C 107.900 3.000
M12 H31C C3 C4 109.470 3.000
M12 H32C C3 C4 109.470 3.000
M12 C3 C4 H41C 109.470 3.000
M12 C3 C4 H42C 109.470 3.000
M12 C3 C4 C5 111.000 3.000
M12 H41C C4 H42C 107.900 3.000
M12 H41C C4 C5 109.470 3.000
M12 H42C C4 C5 109.470 3.000
M12 C4 C5 H51C 109.470 3.000
M12 C4 C5 H52C 109.470 3.000
M12 C4 C5 C6 111.000 3.000
M12 H51C C5 H52C 107.900 3.000
M12 H51C C5 C6 109.470 3.000
M12 H52C C5 C6 109.470 3.000
M12 C5 C6 H61C 109.470 3.000
M12 C5 C6 H62C 109.470 3.000
M12 C5 C6 C7 111.000 3.000
M12 H61C C6 H62C 107.900 3.000
M12 H61C C6 C7 109.470 3.000
M12 H62C C6 C7 109.470 3.000
M12 C6 C7 H71C 109.470 3.000
M12 C6 C7 H72C 109.470 3.000
M12 C6 C7 C8 111.000 3.000
M12 H71C C7 H72C 107.900 3.000
M12 H71C C7 C8 109.470 3.000
M12 H72C C7 C8 109.470 3.000
M12 C7 C8 H81C 109.470 3.000
M12 C7 C8 H82C 109.470 3.000
M12 C7 C8 C9 111.000 3.000
M12 H81C C8 H82C 107.900 3.000
M12 H81C C8 C9 109.470 3.000
M12 H82C C8 C9 109.470 3.000
M12 C8 C9 H91C 109.470 3.000
M12 C8 C9 H92C 109.470 3.000
M12 C8 C9 C10 111.000 3.000
M12 H91C C9 H92C 107.900 3.000
M12 H91C C9 C10 109.470 3.000
M12 H92C C9 C10 109.470 3.000
M12 C9 C10 H10 108.340 3.000
M12 C9 C10 C12 111.000 3.000
M12 C9 C10 C11 111.000 3.000
M12 H10 C10 C12 108.340 3.000
M12 H10 C10 C11 108.340 3.000
M12 C12 C10 C11 111.000 3.000
M12 C10 C12 H123 109.470 3.000
M12 C10 C12 H122 109.470 3.000
M12 C10 C12 H121 109.470 3.000
M12 H123 C12 H122 109.470 3.000
M12 H123 C12 H121 109.470 3.000
M12 H122 C12 H121 109.470 3.000
M12 C10 C11 H113 109.470 3.000
M12 C10 C11 H112 109.470 3.000
M12 C10 C11 H111 109.470 3.000
M12 H113 C11 H112 109.470 3.000
M12 H113 C11 H111 109.470 3.000
M12 H112 C11 H111 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
M12 var_1 OXT C1 C2 C3 -179.696 20.000 3
M12 var_2 C1 C2 C3 C4 179.958 20.000 3
M12 var_3 C2 C3 C4 C5 179.989 20.000 3
M12 var_4 C3 C4 C5 C6 -179.974 20.000 3
M12 var_5 C4 C5 C6 C7 179.999 20.000 3
M12 var_6 C5 C6 C7 C8 179.962 20.000 3
M12 var_7 C6 C7 C8 C9 -179.999 20.000 3
M12 var_8 C7 C8 C9 C10 -179.950 20.000 3
M12 var_9 C8 C9 C10 C11 174.993 20.000 3
M12 var_10 C9 C10 C12 H121 -60.014 20.000 3
M12 var_11 C9 C10 C11 H111 60.004 20.000 3
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
M12 chir_01 C10 C9 C11 C12 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
M12 plan-1 C1 0.020
M12 plan-1 O1 0.000
M12 plan-1 C2 0.000
M12 plan-1 OXT 0.000
# ------------------------------------------------------
|
