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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
MUP MUP 'METHOXYUNDECYLPHOSPHINIC ACID ' non-polymer 43 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUP
#
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
MUP O1P O O 0.000 0.000 0.000 0.000
MUP P P P 0.000 -0.622 1.184 -0.634
MUP O3P O OH1 0.000 -0.506 2.447 0.356
MUP HOP3 H H 0.000 -0.865 3.304 0.091
MUP O2P O O2 0.000 0.139 1.513 -2.014
MUP CM C CH3 0.000 1.504 1.775 -1.681
MUP HM3 H H 0.000 1.554 2.600 -1.019
MUP HM2 H H 0.000 1.923 0.922 -1.214
MUP HM1 H H 0.000 2.046 1.997 -2.564
MUP C1 C CH2 0.000 -2.378 0.838 -0.975
MUP H11 H H 0.000 -2.455 -0.019 -1.648
MUP H12 H H 0.000 -2.835 1.711 -1.446
MUP C2 C CH2 0.000 -3.102 0.525 0.336
MUP H21 H H 0.000 -3.022 1.383 1.007
MUP H22 H H 0.000 -2.642 -0.347 0.805
MUP C3 C CH2 0.000 -4.576 0.234 0.050
MUP H31 H H 0.000 -4.653 -0.622 -0.623
MUP H32 H H 0.000 -5.034 1.107 -0.420
MUP C4 C CH2 0.000 -5.297 -0.078 1.361
MUP H41 H H 0.000 -5.218 0.779 2.032
MUP H42 H H 0.000 -4.837 -0.951 1.829
MUP C5 C CH2 0.000 -6.772 -0.369 1.075
MUP H51 H H 0.000 -6.849 -1.226 0.403
MUP H52 H H 0.000 -7.230 0.503 0.604
MUP C6 C CH2 0.000 -7.495 -0.682 2.386
MUP H61 H H 0.000 -7.415 0.176 3.057
MUP H62 H H 0.000 -7.035 -1.554 2.856
MUP C7 C CH2 0.000 -8.969 -0.972 2.100
MUP H71 H H 0.000 -9.045 -1.829 1.427
MUP H72 H H 0.000 -9.426 -0.099 1.630
MUP C8 C CH2 0.000 -9.691 -1.285 3.410
MUP H81 H H 0.000 -9.612 -0.428 4.082
MUP H82 H H 0.000 -9.231 -2.158 3.879
MUP C9 C CH2 0.000 -11.166 -1.577 3.125
MUP H91 H H 0.000 -11.243 -2.434 2.452
MUP H92 H H 0.000 -11.624 -0.704 2.654
MUP C10 C CH2 0.000 -11.889 -1.889 4.436
MUP H101 H H 0.000 -11.809 -1.031 5.107
MUP H102 H H 0.000 -11.429 -2.761 4.906
MUP C11 C CH3 0.000 -13.363 -2.180 4.151
MUP H113 H H 0.000 -13.813 -1.334 3.695
MUP H112 H H 0.000 -13.443 -3.012 3.498
MUP H111 H H 0.000 -13.867 -2.397 5.058
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
MUP O1P n/a P START
MUP P O1P C1 .
MUP O3P P HOP3 .
MUP HOP3 O3P . .
MUP O2P P CM .
MUP CM O2P HM1 .
MUP HM3 CM . .
MUP HM2 CM . .
MUP HM1 CM . .
MUP C1 P C2 .
MUP H11 C1 . .
MUP H12 C1 . .
MUP C2 C1 C3 .
MUP H21 C2 . .
MUP H22 C2 . .
MUP C3 C2 C4 .
MUP H31 C3 . .
MUP H32 C3 . .
MUP C4 C3 C5 .
MUP H41 C4 . .
MUP H42 C4 . .
MUP C5 C4 C6 .
MUP H51 C5 . .
MUP H52 C5 . .
MUP C6 C5 C7 .
MUP H61 C6 . .
MUP H62 C6 . .
MUP C7 C6 C8 .
MUP H71 C7 . .
MUP H72 C7 . .
MUP C8 C7 C9 .
MUP H81 C8 . .
MUP H82 C8 . .
MUP C9 C8 C10 .
MUP H91 C9 . .
MUP H92 C9 . .
MUP C10 C9 C11 .
MUP H101 C10 . .
MUP H102 C10 . .
MUP C11 C10 H111 .
MUP H113 C11 . .
MUP H112 C11 . .
MUP 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
MUP C2 C1 single 1.524 0.020
MUP C1 P single 1.812 0.020
MUP H11 C1 single 1.092 0.020
MUP H12 C1 single 1.092 0.020
MUP C3 C2 single 1.524 0.020
MUP H21 C2 single 1.092 0.020
MUP H22 C2 single 1.092 0.020
MUP C4 C3 single 1.524 0.020
MUP H31 C3 single 1.092 0.020
MUP H32 C3 single 1.092 0.020
MUP C5 C4 single 1.524 0.020
MUP H41 C4 single 1.092 0.020
MUP H42 C4 single 1.092 0.020
MUP C6 C5 single 1.524 0.020
MUP H51 C5 single 1.092 0.020
MUP H52 C5 single 1.092 0.020
MUP C7 C6 single 1.524 0.020
MUP H61 C6 single 1.092 0.020
MUP H62 C6 single 1.092 0.020
MUP C8 C7 single 1.524 0.020
MUP H71 C7 single 1.092 0.020
MUP H72 C7 single 1.092 0.020
MUP C9 C8 single 1.524 0.020
MUP H81 C8 single 1.092 0.020
MUP H82 C8 single 1.092 0.020
MUP C10 C9 single 1.524 0.020
MUP H91 C9 single 1.092 0.020
MUP H92 C9 single 1.092 0.020
MUP C11 C10 single 1.513 0.020
MUP H101 C10 single 1.092 0.020
MUP H102 C10 single 1.092 0.020
MUP H111 C11 single 1.059 0.020
MUP H112 C11 single 1.059 0.020
MUP H113 C11 single 1.059 0.020
MUP CM O2P single 1.426 0.020
MUP HM1 CM single 1.059 0.020
MUP HM2 CM single 1.059 0.020
MUP HM3 CM single 1.059 0.020
MUP P O1P double 1.480 0.020
MUP O2P P single 1.610 0.020
MUP O3P P single 1.610 0.020
MUP HOP3 O3P 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
MUP O1P P O2P 109.500 3.000
MUP O1P P O3P 109.500 3.000
MUP O1P P C1 109.500 3.000
MUP O2P P O3P 109.500 3.000
MUP O2P P C1 109.500 3.000
MUP O3P P C1 109.500 3.000
MUP P O2P CM 120.000 3.000
MUP O2P CM HM3 109.470 3.000
MUP O2P CM HM2 109.470 3.000
MUP O2P CM HM1 109.470 3.000
MUP HM3 CM HM2 109.470 3.000
MUP HM3 CM HM1 109.470 3.000
MUP HM2 CM HM1 109.470 3.000
MUP P O3P HOP3 120.000 3.000
MUP P C1 H11 109.500 3.000
MUP P C1 H12 109.500 3.000
MUP P C1 C2 109.500 3.000
MUP H11 C1 H12 107.900 3.000
MUP H11 C1 C2 109.470 3.000
MUP H12 C1 C2 109.470 3.000
MUP C1 C2 H21 109.470 3.000
MUP C1 C2 H22 109.470 3.000
MUP C1 C2 C3 111.000 3.000
MUP H21 C2 H22 107.900 3.000
MUP H21 C2 C3 109.470 3.000
MUP H22 C2 C3 109.470 3.000
MUP C2 C3 H31 109.470 3.000
MUP C2 C3 H32 109.470 3.000
MUP C2 C3 C4 111.000 3.000
MUP H31 C3 H32 107.900 3.000
MUP H31 C3 C4 109.470 3.000
MUP H32 C3 C4 109.470 3.000
MUP C3 C4 H41 109.470 3.000
MUP C3 C4 H42 109.470 3.000
MUP C3 C4 C5 111.000 3.000
MUP H41 C4 H42 107.900 3.000
MUP H41 C4 C5 109.470 3.000
MUP H42 C4 C5 109.470 3.000
MUP C4 C5 H51 109.470 3.000
MUP C4 C5 H52 109.470 3.000
MUP C4 C5 C6 111.000 3.000
MUP H51 C5 H52 107.900 3.000
MUP H51 C5 C6 109.470 3.000
MUP H52 C5 C6 109.470 3.000
MUP C5 C6 H61 109.470 3.000
MUP C5 C6 H62 109.470 3.000
MUP C5 C6 C7 111.000 3.000
MUP H61 C6 H62 107.900 3.000
MUP H61 C6 C7 109.470 3.000
MUP H62 C6 C7 109.470 3.000
MUP C6 C7 H71 109.470 3.000
MUP C6 C7 H72 109.470 3.000
MUP C6 C7 C8 111.000 3.000
MUP H71 C7 H72 107.900 3.000
MUP H71 C7 C8 109.470 3.000
MUP H72 C7 C8 109.470 3.000
MUP C7 C8 H81 109.470 3.000
MUP C7 C8 H82 109.470 3.000
MUP C7 C8 C9 111.000 3.000
MUP H81 C8 H82 107.900 3.000
MUP H81 C8 C9 109.470 3.000
MUP H82 C8 C9 109.470 3.000
MUP C8 C9 H91 109.470 3.000
MUP C8 C9 H92 109.470 3.000
MUP C8 C9 C10 111.000 3.000
MUP H91 C9 H92 107.900 3.000
MUP H91 C9 C10 109.470 3.000
MUP H92 C9 C10 109.470 3.000
MUP C9 C10 H101 109.470 3.000
MUP C9 C10 H102 109.470 3.000
MUP C9 C10 C11 111.000 3.000
MUP H101 C10 H102 107.900 3.000
MUP H101 C10 C11 109.470 3.000
MUP H102 C10 C11 109.470 3.000
MUP C10 C11 H113 109.470 3.000
MUP C10 C11 H112 109.470 3.000
MUP C10 C11 H111 109.470 3.000
MUP H113 C11 H112 109.470 3.000
MUP H113 C11 H111 109.470 3.000
MUP 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
MUP var_1 O1P P O2P CM -60.025 20.000 1
MUP var_2 P O2P CM HM1 179.928 20.000 1
MUP var_3 O1P P O3P HOP3 179.967 20.000 1
MUP var_4 O1P P C1 C2 60.078 20.000 1
MUP var_5 P C1 C2 C3 -179.990 20.000 3
MUP var_6 C1 C2 C3 C4 179.966 20.000 3
MUP var_7 C2 C3 C4 C5 -180.000 20.000 3
MUP var_8 C3 C4 C5 C6 -179.961 20.000 3
MUP var_9 C4 C5 C6 C7 180.000 20.000 3
MUP var_10 C5 C6 C7 C8 179.956 20.000 3
MUP var_11 C6 C7 C8 C9 -180.000 20.000 3
MUP var_12 C7 C8 C9 C10 -179.956 20.000 3
MUP var_13 C8 C9 C10 C11 180.000 20.000 3
MUP var_14 C9 C10 C11 H111 179.969 20.000 3
# ------------------------------------------------------
|
