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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
OPE OPE 'PHOSPHORIC ACID MONO-(2-AMINO-ETHYL)' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPE
#
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
OPE O3 O OP -0.666 0.000 0.000 0.000
OPE P P P 0.000 -1.153 -0.973 -0.108
OPE O1 O OP -0.666 -1.927 -0.696 -1.379
OPE O2 O OP -0.666 -0.617 -2.388 -0.143
OPE O4 O O2 0.000 -2.125 -0.797 1.161
OPE CA C CH2 0.000 -2.596 0.551 1.139
OPE HA1 H H 0.000 -3.137 0.731 0.207
OPE HA2 H H 0.000 -1.746 1.234 1.202
OPE CB C CH2 0.000 -3.530 0.785 2.326
OPE HB1 H H 0.000 -4.380 0.103 2.260
OPE HB2 H H 0.000 -3.890 1.816 2.307
OPE N N NH2 0.000 -2.801 0.543 3.578
OPE HN2 H H 0.000 -1.827 0.265 3.557
OPE HN1 H H 0.000 -3.268 0.653 4.471
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
OPE O3 n/a P START
OPE P O3 O4 .
OPE O1 P . .
OPE O2 P . .
OPE O4 P CA .
OPE CA O4 CB .
OPE HA1 CA . .
OPE HA2 CA . .
OPE CB CA N .
OPE HB1 CB . .
OPE HB2 CB . .
OPE N CB HN1 .
OPE HN2 N . .
OPE HN1 N . 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
OPE CB CA single 1.524 0.020
OPE CA O4 single 1.426 0.020
OPE HA1 CA single 1.092 0.020
OPE HA2 CA single 1.092 0.020
OPE N CB single 1.450 0.020
OPE HB1 CB single 1.092 0.020
OPE HB2 CB single 1.092 0.020
OPE O1 P deloc 1.510 0.020
OPE O2 P deloc 1.510 0.020
OPE P O3 deloc 1.510 0.020
OPE O4 P single 1.610 0.020
OPE HN1 N single 1.010 0.020
OPE HN2 N single 1.010 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
OPE O3 P O1 119.900 3.000
OPE O3 P O2 119.900 3.000
OPE O3 P O4 108.200 3.000
OPE O1 P O2 119.900 3.000
OPE O1 P O4 108.200 3.000
OPE O2 P O4 108.200 3.000
OPE P O4 CA 120.500 3.000
OPE O4 CA HA1 109.470 3.000
OPE O4 CA HA2 109.470 3.000
OPE O4 CA CB 109.470 3.000
OPE HA1 CA HA2 107.900 3.000
OPE HA1 CA CB 109.470 3.000
OPE HA2 CA CB 109.470 3.000
OPE CA CB HB1 109.470 3.000
OPE CA CB HB2 109.470 3.000
OPE CA CB N 109.470 3.000
OPE HB1 CB HB2 107.900 3.000
OPE HB1 CB N 109.470 3.000
OPE HB2 CB N 109.470 3.000
OPE CB N HN2 120.000 3.000
OPE CB N HN1 120.000 3.000
OPE HN2 N HN1 120.000 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
OPE var_1 O3 P O4 CA 59.956 20.000 1
OPE var_2 P O4 CA CB -179.977 20.000 1
OPE var_3 O4 CA CB N 60.007 20.000 3
OPE var_4 CA CB N HN1 179.961 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
OPE plan-1 N 0.020
OPE plan-1 CB 0.000
OPE plan-1 HN1 0.000
OPE plan-1 HN2 0.000
# ------------------------------------------------------
|
