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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
MOR MOR 'morpholine-4-carboxylic acid ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOR
#
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
MOR O O O 0.000 0.000 0.000 0.000
MOR C C C 0.000 -0.892 0.816 -0.125
MOR O3 O OH1 0.000 -0.622 2.131 -0.013
MOR H9 H H 0.000 0.322 2.256 0.165
MOR N4 N N 0.000 -2.151 0.405 -0.373
MOR C3 C CH2 0.000 -2.471 -1.026 -0.500
MOR H31 H H 0.000 -1.612 -1.629 -0.195
MOR H32 H H 0.000 -2.730 -1.261 -1.534
MOR C2 C CH2 0.000 -3.663 -1.336 0.411
MOR H22 H H 0.000 -3.362 -1.232 1.456
MOR H21 H H 0.000 -4.004 -2.358 0.232
MOR C5 C CH2 0.000 -3.248 1.374 -0.528
MOR H51 H H 0.000 -3.588 1.391 -1.565
MOR H52 H H 0.000 -2.907 2.372 -0.242
MOR C6 C CH2 0.000 -4.403 0.946 0.384
MOR H62 H H 0.000 -5.276 1.571 0.185
MOR H61 H H 0.000 -4.106 1.060 1.429
MOR O1 O O2 0.000 -4.725 -0.422 0.125
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
MOR O n/a C START
MOR C O N4 .
MOR O3 C H9 .
MOR H9 O3 . .
MOR N4 C C5 .
MOR C3 N4 C2 .
MOR H31 C3 . .
MOR H32 C3 . .
MOR C2 C3 H21 .
MOR H22 C2 . .
MOR H21 C2 . .
MOR C5 N4 C6 .
MOR H51 C5 . .
MOR H52 C5 . .
MOR C6 C5 O1 .
MOR H62 C6 . .
MOR H61 C6 . .
MOR O1 C6 . END
MOR O1 C2 . 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
MOR O1 C2 single 1.426 0.020
MOR O1 C6 single 1.426 0.020
MOR C2 C3 single 1.524 0.020
MOR H21 C2 single 1.092 0.020
MOR H22 C2 single 1.092 0.020
MOR C3 N4 single 1.455 0.020
MOR H31 C3 single 1.092 0.020
MOR H32 C3 single 1.092 0.020
MOR C5 N4 single 1.455 0.020
MOR N4 C single 1.330 0.020
MOR C6 C5 single 1.524 0.020
MOR H51 C5 single 1.092 0.020
MOR H52 C5 single 1.092 0.020
MOR H61 C6 single 1.092 0.020
MOR H62 C6 single 1.092 0.020
MOR C O double 1.220 0.020
MOR O3 C single 1.330 0.020
MOR H9 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
MOR O C O3 119.000 3.000
MOR O C N4 123.000 3.000
MOR O3 C N4 120.000 3.000
MOR C O3 H9 109.470 3.000
MOR C N4 C3 127.000 3.000
MOR C N4 C5 127.000 3.000
MOR C3 N4 C5 120.000 3.000
MOR N4 C3 H31 109.470 3.000
MOR N4 C3 H32 109.470 3.000
MOR N4 C3 C2 105.000 3.000
MOR H31 C3 H32 107.900 3.000
MOR H31 C3 C2 109.470 3.000
MOR H32 C3 C2 109.470 3.000
MOR C3 C2 H22 109.470 3.000
MOR C3 C2 H21 109.470 3.000
MOR C3 C2 O1 109.470 3.000
MOR H22 C2 H21 107.900 3.000
MOR H22 C2 O1 109.470 3.000
MOR H21 C2 O1 109.470 3.000
MOR N4 C5 H51 109.470 3.000
MOR N4 C5 H52 109.470 3.000
MOR N4 C5 C6 105.000 3.000
MOR H51 C5 H52 107.900 3.000
MOR H51 C5 C6 109.470 3.000
MOR H52 C5 C6 109.470 3.000
MOR C5 C6 H62 109.470 3.000
MOR C5 C6 H61 109.470 3.000
MOR C5 C6 O1 109.470 3.000
MOR H62 C6 H61 107.900 3.000
MOR H62 C6 O1 109.470 3.000
MOR H61 C6 O1 109.470 3.000
MOR C6 O1 C2 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
MOR var_1 O C O3 H9 0.041 20.000 1
MOR CONST_1 O C N4 C5 180.000 0.000 0
MOR var_2 C N4 C3 C2 120.000 20.000 1
MOR var_3 N4 C3 C2 O1 60.000 20.000 3
MOR var_4 C N4 C5 C6 -120.000 20.000 1
MOR var_5 N4 C5 C6 O1 -60.000 20.000 3
MOR var_6 C5 C6 O1 C2 60.000 20.000 1
MOR var_7 C6 O1 C2 C3 -60.000 20.000 1
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
MOR plan-1 N4 0.020
MOR plan-1 C3 0.020
MOR plan-1 C5 0.020
MOR plan-1 C 0.020
MOR plan-2 C 0.020
MOR plan-2 N4 0.020
MOR plan-2 O 0.020
MOR plan-2 O3 0.020
# ------------------------------------------------------
|
