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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
MPA MPA '(1R)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 53 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPA
#
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
MPA O2 O O 0.000 0.000 0.000 0.000
MPA P1 P P 0.000 -0.198 1.447 -0.347
MPA O3 O OH1 0.000 1.021 2.108 -1.180
MPA H3 H H 0.000 1.753 1.556 -1.490
MPA C1 C CH2 0.000 -0.375 2.506 1.075
MPA H11 H H 0.000 -1.262 2.174 1.618
MPA H12A H H 0.000 -0.534 3.521 0.706
MPA C2 C CH2 0.000 0.830 2.486 2.006
MPA H21 H H 0.000 1.711 2.764 1.425
MPA H22 H H 0.000 0.949 1.468 2.382
MPA C3 C CH2 0.000 0.667 3.449 3.182
MPA H31 H H 0.000 -0.233 3.173 3.735
MPA H32 H H 0.000 0.555 4.462 2.788
MPA C4 C CH2 0.000 1.878 3.395 4.116
MPA H41 H H 0.000 2.765 3.685 3.550
MPA H42 H H 0.000 1.994 2.369 4.473
MPA C5 C CH2 0.000 1.703 4.334 5.309
MPA H51 H H 0.000 0.792 4.051 5.841
MPA H52 H H 0.000 1.601 5.354 4.933
MPA C6 C CH3 0.000 2.890 4.258 6.257
MPA H63 H H 0.000 2.989 3.268 6.622
MPA H62 H H 0.000 3.774 4.533 5.741
MPA H61 H H 0.000 2.737 4.919 7.071
MPA O1 O O2 0.000 -1.481 1.735 -1.278
MPA C7 C CH1 0.000 -2.801 1.511 -0.790
MPA H7 H H 0.000 -2.961 2.128 0.105
MPA C12 C CH1 0.000 -3.819 1.919 -1.868
MPA H12 H H 0.000 -3.593 1.353 -2.782
MPA C14 C CH1 0.000 -3.717 3.412 -2.196
MPA H14 H H 0.000 -2.685 3.629 -2.504
MPA C16 C CH3 0.000 -4.039 4.252 -0.964
MPA H163 H H 0.000 -3.366 4.007 -0.183
MPA H162 H H 0.000 -3.942 5.280 -1.202
MPA H161 H H 0.000 -5.031 4.054 -0.650
MPA C15 C CH3 0.000 -4.649 3.768 -3.351
MPA H153 H H 0.000 -4.546 4.796 -3.584
MPA H152 H H 0.000 -4.398 3.186 -4.200
MPA H151 H H 0.000 -5.651 3.568 -3.071
MPA C11 C CH2 0.000 -5.247 1.567 -1.432
MPA H111 H H 0.000 -5.922 1.796 -2.259
MPA H112 H H 0.000 -5.504 2.188 -0.571
MPA C10 C CH2 0.000 -5.380 0.093 -1.056
MPA H101 H H 0.000 -5.211 -0.507 -1.953
MPA H102 H H 0.000 -6.395 -0.079 -0.691
MPA C9 C CH1 0.000 -4.371 -0.307 0.027
MPA H9 H H 0.000 -4.598 0.265 0.937
MPA C13 C CH3 0.000 -4.491 -1.794 0.354
MPA H133 H H 0.000 -5.035 -2.283 -0.413
MPA H132 H H 0.000 -3.524 -2.220 0.427
MPA H131 H H 0.000 -4.999 -1.913 1.277
MPA C8 C CH2 0.000 -2.943 0.036 -0.411
MPA H82 H H 0.000 -2.690 -0.589 -1.270
MPA H81 H H 0.000 -2.268 -0.195 0.416
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
MPA O2 n/a P1 START
MPA P1 O2 O1 .
MPA O3 P1 H3 .
MPA H3 O3 . .
MPA C1 P1 C2 .
MPA H11 C1 . .
MPA H12A C1 . .
MPA C2 C1 C3 .
MPA H21 C2 . .
MPA H22 C2 . .
MPA C3 C2 C4 .
MPA H31 C3 . .
MPA H32 C3 . .
MPA C4 C3 C5 .
MPA H41 C4 . .
MPA H42 C4 . .
MPA C5 C4 C6 .
MPA H51 C5 . .
MPA H52 C5 . .
MPA C6 C5 H61 .
MPA H63 C6 . .
MPA H62 C6 . .
MPA H61 C6 . .
MPA O1 P1 C7 .
MPA C7 O1 C12 .
MPA H7 C7 . .
MPA C12 C7 C11 .
MPA H12 C12 . .
MPA C14 C12 C15 .
MPA H14 C14 . .
MPA C16 C14 H161 .
MPA H163 C16 . .
MPA H162 C16 . .
MPA H161 C16 . .
MPA C15 C14 H151 .
MPA H153 C15 . .
MPA H152 C15 . .
MPA H151 C15 . .
MPA C11 C12 C10 .
MPA H111 C11 . .
MPA H112 C11 . .
MPA C10 C11 C9 .
MPA H101 C10 . .
MPA H102 C10 . .
MPA C9 C10 C8 .
MPA H9 C9 . .
MPA C13 C9 H131 .
MPA H133 C13 . .
MPA H132 C13 . .
MPA H131 C13 . .
MPA C8 C9 H81 .
MPA H82 C8 . .
MPA H81 C8 . END
MPA C7 C8 . ADD
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
MPA C2 C1 single 1.524 0.020
MPA C1 P1 single 1.812 0.020
MPA H11 C1 single 1.092 0.020
MPA H12A C1 single 1.092 0.020
MPA C3 C2 single 1.524 0.020
MPA H21 C2 single 1.092 0.020
MPA H22 C2 single 1.092 0.020
MPA C4 C3 single 1.524 0.020
MPA H31 C3 single 1.092 0.020
MPA H32 C3 single 1.092 0.020
MPA C5 C4 single 1.524 0.020
MPA H41 C4 single 1.092 0.020
MPA H42 C4 single 1.092 0.020
MPA C6 C5 single 1.513 0.020
MPA H51 C5 single 1.092 0.020
MPA H52 C5 single 1.092 0.020
MPA H61 C6 single 1.059 0.020
MPA H62 C6 single 1.059 0.020
MPA H63 C6 single 1.059 0.020
MPA C7 C8 single 1.524 0.020
MPA C12 C7 single 1.524 0.020
MPA C7 O1 single 1.426 0.020
MPA H7 C7 single 1.099 0.020
MPA C8 C9 single 1.524 0.020
MPA H81 C8 single 1.092 0.020
MPA H82 C8 single 1.092 0.020
MPA C9 C10 single 1.524 0.020
MPA C13 C9 single 1.524 0.020
MPA H9 C9 single 1.099 0.020
MPA C10 C11 single 1.524 0.020
MPA H101 C10 single 1.092 0.020
MPA H102 C10 single 1.092 0.020
MPA C11 C12 single 1.524 0.020
MPA H111 C11 single 1.092 0.020
MPA H112 C11 single 1.092 0.020
MPA C14 C12 single 1.524 0.020
MPA H12 C12 single 1.099 0.020
MPA H131 C13 single 1.059 0.020
MPA H132 C13 single 1.059 0.020
MPA H133 C13 single 1.059 0.020
MPA C15 C14 single 1.524 0.020
MPA C16 C14 single 1.524 0.020
MPA H14 C14 single 1.099 0.020
MPA H151 C15 single 1.059 0.020
MPA H152 C15 single 1.059 0.020
MPA H153 C15 single 1.059 0.020
MPA H161 C16 single 1.059 0.020
MPA H162 C16 single 1.059 0.020
MPA H163 C16 single 1.059 0.020
MPA O1 P1 single 1.610 0.020
MPA P1 O2 double 1.480 0.020
MPA O3 P1 single 1.610 0.020
MPA H3 O3 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
MPA O2 P1 O3 109.500 3.000
MPA O2 P1 C1 109.500 3.000
MPA O2 P1 O1 109.500 3.000
MPA O3 P1 C1 109.500 3.000
MPA O3 P1 O1 109.500 3.000
MPA C1 P1 O1 109.500 3.000
MPA P1 O3 H3 120.000 3.000
MPA P1 C1 H11 109.500 3.000
MPA P1 C1 H12A 109.500 3.000
MPA P1 C1 C2 109.500 3.000
MPA H11 C1 H12A 107.900 3.000
MPA H11 C1 C2 109.470 3.000
MPA H12A C1 C2 109.470 3.000
MPA C1 C2 H21 109.470 3.000
MPA C1 C2 H22 109.470 3.000
MPA C1 C2 C3 111.000 3.000
MPA H21 C2 H22 107.900 3.000
MPA H21 C2 C3 109.470 3.000
MPA H22 C2 C3 109.470 3.000
MPA C2 C3 H31 109.470 3.000
MPA C2 C3 H32 109.470 3.000
MPA C2 C3 C4 111.000 3.000
MPA H31 C3 H32 107.900 3.000
MPA H31 C3 C4 109.470 3.000
MPA H32 C3 C4 109.470 3.000
MPA C3 C4 H41 109.470 3.000
MPA C3 C4 H42 109.470 3.000
MPA C3 C4 C5 111.000 3.000
MPA H41 C4 H42 107.900 3.000
MPA H41 C4 C5 109.470 3.000
MPA H42 C4 C5 109.470 3.000
MPA C4 C5 H51 109.470 3.000
MPA C4 C5 H52 109.470 3.000
MPA C4 C5 C6 111.000 3.000
MPA H51 C5 H52 107.900 3.000
MPA H51 C5 C6 109.470 3.000
MPA H52 C5 C6 109.470 3.000
MPA C5 C6 H63 109.470 3.000
MPA C5 C6 H62 109.470 3.000
MPA C5 C6 H61 109.470 3.000
MPA H63 C6 H62 109.470 3.000
MPA H63 C6 H61 109.470 3.000
MPA H62 C6 H61 109.470 3.000
MPA P1 O1 C7 120.500 3.000
MPA O1 C7 H7 109.470 3.000
MPA O1 C7 C12 109.470 3.000
MPA O1 C7 C8 109.470 3.000
MPA H7 C7 C12 108.340 3.000
MPA H7 C7 C8 108.340 3.000
MPA C12 C7 C8 111.000 3.000
MPA C7 C12 H12 108.340 3.000
MPA C7 C12 C14 111.000 3.000
MPA C7 C12 C11 111.000 3.000
MPA H12 C12 C14 108.340 3.000
MPA H12 C12 C11 108.340 3.000
MPA C14 C12 C11 111.000 3.000
MPA C12 C14 H14 108.340 3.000
MPA C12 C14 C16 111.000 3.000
MPA C12 C14 C15 111.000 3.000
MPA H14 C14 C16 108.340 3.000
MPA H14 C14 C15 108.340 3.000
MPA C16 C14 C15 111.000 3.000
MPA C14 C16 H163 109.470 3.000
MPA C14 C16 H162 109.470 3.000
MPA C14 C16 H161 109.470 3.000
MPA H163 C16 H162 109.470 3.000
MPA H163 C16 H161 109.470 3.000
MPA H162 C16 H161 109.470 3.000
MPA C14 C15 H153 109.470 3.000
MPA C14 C15 H152 109.470 3.000
MPA C14 C15 H151 109.470 3.000
MPA H153 C15 H152 109.470 3.000
MPA H153 C15 H151 109.470 3.000
MPA H152 C15 H151 109.470 3.000
MPA C12 C11 H111 109.470 3.000
MPA C12 C11 H112 109.470 3.000
MPA C12 C11 C10 111.000 3.000
MPA H111 C11 H112 107.900 3.000
MPA H111 C11 C10 109.470 3.000
MPA H112 C11 C10 109.470 3.000
MPA C11 C10 H101 109.470 3.000
MPA C11 C10 H102 109.470 3.000
MPA C11 C10 C9 111.000 3.000
MPA H101 C10 H102 107.900 3.000
MPA H101 C10 C9 109.470 3.000
MPA H102 C10 C9 109.470 3.000
MPA C10 C9 H9 108.340 3.000
MPA C10 C9 C13 111.000 3.000
MPA C10 C9 C8 109.470 3.000
MPA H9 C9 C13 108.340 3.000
MPA H9 C9 C8 108.340 3.000
MPA C13 C9 C8 111.000 3.000
MPA C9 C13 H133 109.470 3.000
MPA C9 C13 H132 109.470 3.000
MPA C9 C13 H131 109.470 3.000
MPA H133 C13 H132 109.470 3.000
MPA H133 C13 H131 109.470 3.000
MPA H132 C13 H131 109.470 3.000
MPA C9 C8 H82 109.470 3.000
MPA C9 C8 H81 109.470 3.000
MPA C9 C8 C7 111.000 3.000
MPA H82 C8 H81 107.900 3.000
MPA H82 C8 C7 109.470 3.000
MPA H81 C8 C7 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
MPA var_1 O2 P1 O3 H3 6.124 20.000 1
MPA var_2 O2 P1 C1 C2 59.975 20.000 1
MPA var_3 P1 C1 C2 C3 177.573 20.000 3
MPA var_4 C1 C2 C3 C4 179.049 20.000 3
MPA var_5 C2 C3 C4 C5 -178.708 20.000 3
MPA var_6 C3 C4 C5 C6 178.648 20.000 3
MPA var_7 C4 C5 C6 H61 -179.995 20.000 3
MPA var_8 O2 P1 O1 C7 66.005 20.000 1
MPA var_9 P1 O1 C7 C12 177.860 20.000 1
MPA var_10 O1 C7 C8 C9 180.000 20.000 3
MPA var_11 O1 C7 C12 C11 180.000 20.000 3
MPA var_12 C7 C12 C14 C15 175.055 20.000 3
MPA var_13 C12 C14 C16 H161 -61.255 20.000 3
MPA var_14 C12 C14 C15 H151 61.658 20.000 3
MPA var_15 C7 C12 C11 C10 -60.000 20.000 3
MPA var_16 C12 C11 C10 C9 60.000 20.000 3
MPA var_17 C11 C10 C9 C8 -60.000 20.000 3
MPA var_18 C10 C9 C13 H131 -103.823 20.000 3
MPA var_19 C10 C9 C8 C7 60.000 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
MPA chir_01 C7 C8 C12 O1 positiv
MPA chir_02 C9 C8 C10 C13 negativ
MPA chir_03 C12 C7 C11 C14 negativ
MPA chir_04 C14 C12 C15 C16 negativ
# ------------------------------------------------------
|
