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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
MPO MPO '3[N-MORPHOLINO]PROPANE SULFONIC ACID' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPO
#
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
MPO O2 O OS 0.000 0.000 0.000 0.000
MPO S1 S ST 0.000 -0.885 0.459 1.012
MPO O1 O OS 0.000 -0.970 1.830 1.375
MPO O3 O OH1 0.000 -0.323 -0.188 2.269
MPO HO3 H H 0.000 0.549 0.062 2.552
MPO C1 C CH2 0.000 -2.527 -0.294 0.856
MPO H11 H H 0.000 -3.118 -0.064 1.745
MPO H12 H H 0.000 -2.423 -1.377 0.760
MPO C2 C CH2 0.000 -3.228 0.264 -0.384
MPO H21 H H 0.000 -2.636 0.034 -1.271
MPO H22 H H 0.000 -3.331 1.347 -0.287
MPO C3 C CH2 0.000 -4.614 -0.371 -0.514
MPO H31 H H 0.000 -5.205 -0.140 0.375
MPO H32 H H 0.000 -4.510 -1.453 -0.609
MPO N1 N NT 0.000 -5.287 0.165 -1.704
MPO C4 C CH2 0.000 -6.605 -0.482 -1.771
MPO H41 H H 0.000 -7.214 -0.151 -0.928
MPO H42 H H 0.000 -6.479 -1.565 -1.725
MPO C5 C CH2 0.000 -7.296 -0.102 -3.081
MPO H52 H H 0.000 -7.377 0.985 -3.144
MPO H51 H H 0.000 -8.295 -0.543 -3.103
MPO C7 C CH2 0.000 -4.528 -0.305 -2.868
MPO H71 H H 0.000 -4.417 -1.390 -2.814
MPO H72 H H 0.000 -3.540 0.160 -2.868
MPO C6 C CH2 0.000 -5.271 0.070 -4.150
MPO H62 H H 0.000 -4.676 -0.234 -5.014
MPO H61 H H 0.000 -5.422 1.152 -4.176
MPO O4 O O2 0.000 -6.536 -0.589 -4.186
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
MPO O2 n/a S1 START
MPO S1 O2 C1 .
MPO O1 S1 . .
MPO O3 S1 HO3 .
MPO HO3 O3 . .
MPO C1 S1 C2 .
MPO H11 C1 . .
MPO H12 C1 . .
MPO C2 C1 C3 .
MPO H21 C2 . .
MPO H22 C2 . .
MPO C3 C2 N1 .
MPO H31 C3 . .
MPO H32 C3 . .
MPO N1 C3 C7 .
MPO C4 N1 C5 .
MPO H41 C4 . .
MPO H42 C4 . .
MPO C5 C4 H51 .
MPO H52 C5 . .
MPO H51 C5 . .
MPO C7 N1 C6 .
MPO H71 C7 . .
MPO H72 C7 . .
MPO C6 C7 O4 .
MPO H62 C6 . .
MPO H61 C6 . .
MPO O4 C6 . END
MPO O4 C5 . 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
MPO O1 S1 double 1.436 0.020
MPO S1 O2 double 1.436 0.020
MPO C1 S1 single 1.662 0.020
MPO O3 S1 single 1.635 0.020
MPO O4 C5 single 1.426 0.020
MPO O4 C6 single 1.426 0.020
MPO N1 C3 single 1.469 0.020
MPO C4 N1 single 1.469 0.020
MPO C7 N1 single 1.469 0.020
MPO C2 C1 single 1.524 0.020
MPO H11 C1 single 1.092 0.020
MPO H12 C1 single 1.092 0.020
MPO HO3 O3 single 0.967 0.020
MPO C3 C2 single 1.524 0.020
MPO H21 C2 single 1.092 0.020
MPO H22 C2 single 1.092 0.020
MPO H31 C3 single 1.092 0.020
MPO H32 C3 single 1.092 0.020
MPO C5 C4 single 1.524 0.020
MPO H41 C4 single 1.092 0.020
MPO H42 C4 single 1.092 0.020
MPO H51 C5 single 1.092 0.020
MPO H52 C5 single 1.092 0.020
MPO C6 C7 single 1.524 0.020
MPO H61 C6 single 1.092 0.020
MPO H62 C6 single 1.092 0.020
MPO H71 C7 single 1.092 0.020
MPO H72 C7 single 1.092 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
MPO O2 S1 O1 109.500 3.000
MPO O2 S1 O3 109.500 3.000
MPO O2 S1 C1 109.500 3.000
MPO O1 S1 O3 109.500 3.000
MPO O1 S1 C1 109.500 3.000
MPO O3 S1 C1 109.500 3.000
MPO S1 O3 HO3 120.000 3.000
MPO S1 C1 H11 109.500 3.000
MPO S1 C1 H12 109.500 3.000
MPO S1 C1 C2 109.500 3.000
MPO H11 C1 H12 107.900 3.000
MPO H11 C1 C2 109.470 3.000
MPO H12 C1 C2 109.470 3.000
MPO C1 C2 H21 109.470 3.000
MPO C1 C2 H22 109.470 3.000
MPO C1 C2 C3 111.000 3.000
MPO H21 C2 H22 107.900 3.000
MPO H21 C2 C3 109.470 3.000
MPO H22 C2 C3 109.470 3.000
MPO C2 C3 H31 109.470 3.000
MPO C2 C3 H32 109.470 3.000
MPO C2 C3 N1 109.470 3.000
MPO H31 C3 H32 107.900 3.000
MPO H31 C3 N1 109.470 3.000
MPO H32 C3 N1 109.470 3.000
MPO C3 N1 C4 109.470 3.000
MPO C3 N1 C7 109.470 3.000
MPO C4 N1 C7 109.470 3.000
MPO N1 C4 H41 109.470 3.000
MPO N1 C4 H42 109.470 3.000
MPO N1 C4 C5 109.470 3.000
MPO H41 C4 H42 107.900 3.000
MPO H41 C4 C5 109.470 3.000
MPO H42 C4 C5 109.470 3.000
MPO C4 C5 H52 109.470 3.000
MPO C4 C5 H51 109.470 3.000
MPO C4 C5 O4 109.470 3.000
MPO H52 C5 H51 107.900 3.000
MPO H52 C5 O4 109.470 3.000
MPO H51 C5 O4 109.470 3.000
MPO N1 C7 H71 109.470 3.000
MPO N1 C7 H72 109.470 3.000
MPO N1 C7 C6 109.470 3.000
MPO H71 C7 H72 107.900 3.000
MPO H71 C7 C6 109.470 3.000
MPO H72 C7 C6 109.470 3.000
MPO C7 C6 H62 109.470 3.000
MPO C7 C6 H61 109.470 3.000
MPO C7 C6 O4 109.470 3.000
MPO H62 C6 H61 107.900 3.000
MPO H62 C6 O4 109.470 3.000
MPO H61 C6 O4 109.470 3.000
MPO C6 O4 C5 111.800 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
MPO var_1 O2 S1 O3 HO3 63.759 20.000 1
MPO var_2 O2 S1 C1 C2 -70.208 20.000 1
MPO var_3 S1 C1 C2 C3 -179.964 20.000 3
MPO var_4 C1 C2 C3 N1 -179.979 20.000 3
MPO var_5 C2 C3 N1 C7 66.188 20.000 1
MPO var_6 C3 N1 C4 C5 180.000 20.000 1
MPO var_7 N1 C4 C5 O4 60.000 20.000 3
MPO var_8 C3 N1 C7 C6 180.000 20.000 1
MPO var_9 N1 C7 C6 O4 -60.000 20.000 3
MPO var_10 C7 C6 O4 C5 60.000 20.000 1
MPO var_11 C6 O4 C5 C4 -60.000 20.000 1
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
MPO chir_01 S1 O1 O2 C1 positiv
MPO chir_02 N1 C3 C4 C7 positiv
# ------------------------------------------------------
|
