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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
PAM PAM 'PALMITOLEIC ACID ' non-polymer 47 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAM
#
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
PAM O2 O OC -0.500 0.000 0.000 0.000
PAM C1 C C 0.000 -0.189 0.586 1.089
PAM O1 O OC -0.500 0.786 0.889 1.812
PAM C2 C CH2 0.000 -1.589 0.926 1.530
PAM H21 H H 0.000 -1.678 2.007 1.655
PAM H22 H H 0.000 -1.801 0.431 2.480
PAM C3 C CH2 0.000 -2.586 0.449 0.472
PAM H31 H H 0.000 -2.495 -0.632 0.347
PAM H32 H H 0.000 -2.373 0.944 -0.478
PAM C4 C CH2 0.000 -4.008 0.794 0.920
PAM H41 H H 0.000 -4.097 1.875 1.046
PAM H42 H H 0.000 -4.219 0.299 1.871
PAM C5 C CH2 0.000 -5.005 0.317 -0.137
PAM H51 H H 0.000 -4.914 -0.764 -0.261
PAM H52 H H 0.000 -4.791 0.811 -1.087
PAM C6 C CH2 0.000 -6.428 0.662 0.311
PAM H61 H H 0.000 -6.517 1.743 0.436
PAM H62 H H 0.000 -6.639 0.169 1.262
PAM C7 C CH2 0.000 -7.425 0.186 -0.746
PAM H71 H H 0.000 -7.334 -0.895 -0.870
PAM H72 H H 0.000 -7.211 0.679 -1.696
PAM C8 C CH2 0.000 -8.846 0.531 -0.299
PAM H81 H H 0.000 -8.934 1.613 -0.175
PAM H82 H H 0.000 -9.057 0.038 0.652
PAM C9 C C1 0.000 -9.829 0.061 -1.340
PAM H9 H H 0.000 -9.704 0.354 -2.369
PAM C10 C C1 0.000 -10.834 -0.704 -0.994
PAM H10 H H 0.000 -11.471 -1.131 -1.750
PAM C11 C CH2 0.000 -11.100 -0.986 0.462
PAM H111 H H 0.000 -10.438 -0.373 1.077
PAM H112 H H 0.000 -10.911 -2.042 0.667
PAM C12 C CH2 0.000 -12.556 -0.654 0.788
PAM H121 H H 0.000 -13.215 -1.268 0.171
PAM H122 H H 0.000 -12.743 0.401 0.581
PAM C13 C CH2 0.000 -12.825 -0.941 2.266
PAM H131 H H 0.000 -12.164 -0.328 2.882
PAM H132 H H 0.000 -12.636 -1.997 2.472
PAM C14 C CH2 0.000 -14.283 -0.609 2.593
PAM H141 H H 0.000 -14.942 -1.223 1.976
PAM H142 H H 0.000 -14.470 0.446 2.385
PAM C15 C CH2 0.000 -14.552 -0.895 4.071
PAM H151 H H 0.000 -13.892 -0.281 4.686
PAM H152 H H 0.000 -14.363 -1.951 4.277
PAM C16 C CH3 0.000 -16.010 -0.564 4.398
PAM H163 H H 0.000 -16.196 0.460 4.199
PAM H162 H H 0.000 -16.653 -1.160 3.801
PAM H161 H H 0.000 -16.200 -0.762 5.422
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
PAM O2 n/a C1 START
PAM C1 O2 C2 .
PAM O1 C1 . .
PAM C2 C1 C3 .
PAM H21 C2 . .
PAM H22 C2 . .
PAM C3 C2 C4 .
PAM H31 C3 . .
PAM H32 C3 . .
PAM C4 C3 C5 .
PAM H41 C4 . .
PAM H42 C4 . .
PAM C5 C4 C6 .
PAM H51 C5 . .
PAM H52 C5 . .
PAM C6 C5 C7 .
PAM H61 C6 . .
PAM H62 C6 . .
PAM C7 C6 C8 .
PAM H71 C7 . .
PAM H72 C7 . .
PAM C8 C7 C9 .
PAM H81 C8 . .
PAM H82 C8 . .
PAM C9 C8 C10 .
PAM H9 C9 . .
PAM C10 C9 C11 .
PAM H10 C10 . .
PAM C11 C10 C12 .
PAM H111 C11 . .
PAM H112 C11 . .
PAM C12 C11 C13 .
PAM H121 C12 . .
PAM H122 C12 . .
PAM C13 C12 C14 .
PAM H131 C13 . .
PAM H132 C13 . .
PAM C14 C13 C15 .
PAM H141 C14 . .
PAM H142 C14 . .
PAM C15 C14 C16 .
PAM H151 C15 . .
PAM H152 C15 . .
PAM C16 C15 H161 .
PAM H163 C16 . .
PAM H162 C16 . .
PAM H161 C16 . 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
PAM O1 C1 deloc 1.250 0.020
PAM C1 O2 deloc 1.250 0.020
PAM C2 C1 single 1.510 0.020
PAM C3 C2 single 1.524 0.020
PAM H21 C2 single 1.092 0.020
PAM H22 C2 single 1.092 0.020
PAM C4 C3 single 1.524 0.020
PAM H31 C3 single 1.092 0.020
PAM H32 C3 single 1.092 0.020
PAM C5 C4 single 1.524 0.020
PAM H41 C4 single 1.092 0.020
PAM H42 C4 single 1.092 0.020
PAM C6 C5 single 1.524 0.020
PAM H51 C5 single 1.092 0.020
PAM H52 C5 single 1.092 0.020
PAM C7 C6 single 1.524 0.020
PAM H61 C6 single 1.092 0.020
PAM H62 C6 single 1.092 0.020
PAM C8 C7 single 1.524 0.020
PAM H71 C7 single 1.092 0.020
PAM H72 C7 single 1.092 0.020
PAM C9 C8 single 1.510 0.020
PAM H81 C8 single 1.092 0.020
PAM H82 C8 single 1.092 0.020
PAM C10 C9 double 1.330 0.020
PAM H9 C9 single 1.077 0.020
PAM C11 C10 single 1.510 0.020
PAM H10 C10 single 1.077 0.020
PAM C12 C11 single 1.524 0.020
PAM H111 C11 single 1.092 0.020
PAM H112 C11 single 1.092 0.020
PAM C13 C12 single 1.524 0.020
PAM H121 C12 single 1.092 0.020
PAM H122 C12 single 1.092 0.020
PAM C14 C13 single 1.524 0.020
PAM H131 C13 single 1.092 0.020
PAM H132 C13 single 1.092 0.020
PAM C15 C14 single 1.524 0.020
PAM H141 C14 single 1.092 0.020
PAM H142 C14 single 1.092 0.020
PAM C16 C15 single 1.513 0.020
PAM H151 C15 single 1.092 0.020
PAM H152 C15 single 1.092 0.020
PAM H161 C16 single 1.059 0.020
PAM H162 C16 single 1.059 0.020
PAM H163 C16 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
PAM O2 C1 O1 123.000 3.000
PAM O2 C1 C2 118.500 3.000
PAM O1 C1 C2 118.500 3.000
PAM C1 C2 H21 109.470 3.000
PAM C1 C2 H22 109.470 3.000
PAM C1 C2 C3 109.470 3.000
PAM H21 C2 H22 107.900 3.000
PAM H21 C2 C3 109.470 3.000
PAM H22 C2 C3 109.470 3.000
PAM C2 C3 H31 109.470 3.000
PAM C2 C3 H32 109.470 3.000
PAM C2 C3 C4 111.000 3.000
PAM H31 C3 H32 107.900 3.000
PAM H31 C3 C4 109.470 3.000
PAM H32 C3 C4 109.470 3.000
PAM C3 C4 H41 109.470 3.000
PAM C3 C4 H42 109.470 3.000
PAM C3 C4 C5 111.000 3.000
PAM H41 C4 H42 107.900 3.000
PAM H41 C4 C5 109.470 3.000
PAM H42 C4 C5 109.470 3.000
PAM C4 C5 H51 109.470 3.000
PAM C4 C5 H52 109.470 3.000
PAM C4 C5 C6 111.000 3.000
PAM H51 C5 H52 107.900 3.000
PAM H51 C5 C6 109.470 3.000
PAM H52 C5 C6 109.470 3.000
PAM C5 C6 H61 109.470 3.000
PAM C5 C6 H62 109.470 3.000
PAM C5 C6 C7 111.000 3.000
PAM H61 C6 H62 107.900 3.000
PAM H61 C6 C7 109.470 3.000
PAM H62 C6 C7 109.470 3.000
PAM C6 C7 H71 109.470 3.000
PAM C6 C7 H72 109.470 3.000
PAM C6 C7 C8 111.000 3.000
PAM H71 C7 H72 107.900 3.000
PAM H71 C7 C8 109.470 3.000
PAM H72 C7 C8 109.470 3.000
PAM C7 C8 H81 109.470 3.000
PAM C7 C8 H82 109.470 3.000
PAM C7 C8 C9 109.470 3.000
PAM H81 C8 H82 107.900 3.000
PAM H81 C8 C9 109.470 3.000
PAM H82 C8 C9 109.470 3.000
PAM C8 C9 H9 120.000 3.000
PAM C8 C9 C10 120.000 3.000
PAM H9 C9 C10 120.000 3.000
PAM C9 C10 H10 120.000 3.000
PAM C9 C10 C11 120.000 3.000
PAM H10 C10 C11 120.000 3.000
PAM C10 C11 H111 109.470 3.000
PAM C10 C11 H112 109.470 3.000
PAM C10 C11 C12 109.470 3.000
PAM H111 C11 H112 107.900 3.000
PAM H111 C11 C12 109.470 3.000
PAM H112 C11 C12 109.470 3.000
PAM C11 C12 H121 109.470 3.000
PAM C11 C12 H122 109.470 3.000
PAM C11 C12 C13 111.000 3.000
PAM H121 C12 H122 107.900 3.000
PAM H121 C12 C13 109.470 3.000
PAM H122 C12 C13 109.470 3.000
PAM C12 C13 H131 109.470 3.000
PAM C12 C13 H132 109.470 3.000
PAM C12 C13 C14 111.000 3.000
PAM H131 C13 H132 107.900 3.000
PAM H131 C13 C14 109.470 3.000
PAM H132 C13 C14 109.470 3.000
PAM C13 C14 H141 109.470 3.000
PAM C13 C14 H142 109.470 3.000
PAM C13 C14 C15 111.000 3.000
PAM H141 C14 H142 107.900 3.000
PAM H141 C14 C15 109.470 3.000
PAM H142 C14 C15 109.470 3.000
PAM C14 C15 H151 109.470 3.000
PAM C14 C15 H152 109.470 3.000
PAM C14 C15 C16 111.000 3.000
PAM H151 C15 H152 107.900 3.000
PAM H151 C15 C16 109.470 3.000
PAM H152 C15 C16 109.470 3.000
PAM C15 C16 H163 109.470 3.000
PAM C15 C16 H162 109.470 3.000
PAM C15 C16 H161 109.470 3.000
PAM H163 C16 H162 109.470 3.000
PAM H163 C16 H161 109.470 3.000
PAM H162 C16 H161 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
PAM var_1 O2 C1 C2 C3 -0.042 20.000 3
PAM var_2 C1 C2 C3 C4 179.980 20.000 3
PAM var_3 C2 C3 C4 C5 -179.982 20.000 3
PAM var_4 C3 C4 C5 C6 -179.956 20.000 3
PAM var_5 C4 C5 C6 C7 180.000 20.000 3
PAM var_6 C5 C6 C7 C8 -179.983 20.000 3
PAM var_7 C6 C7 C8 C9 -179.982 20.000 3
PAM var_8 C7 C8 C9 C10 127.031 20.000 1
PAM CONST_1 C8 C9 C10 C11 6.944 0.000 0
PAM var_9 C9 C10 C11 C12 127.225 20.000 1
PAM var_10 C10 C11 C12 C13 180.000 20.000 3
PAM var_11 C11 C12 C13 C14 -179.987 20.000 3
PAM var_12 C12 C13 C14 C15 -179.964 20.000 3
PAM var_13 C13 C14 C15 C16 -179.964 20.000 3
PAM var_14 C14 C15 C16 H161 179.962 20.000 3
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
PAM plan-1 C1 0.020
PAM plan-1 O1 0.020
PAM plan-1 O2 0.020
PAM plan-1 C2 0.020
PAM plan-2 C9 0.020
PAM plan-2 C8 0.020
PAM plan-2 C10 0.020
PAM plan-2 H9 0.020
PAM plan-2 C11 0.020
PAM plan-2 H10 0.020
# ------------------------------------------------------
|
