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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
2OP 2OP '(2S)-2-HYDROXYPROPANOIC ACID ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OP
#
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
2OP OXT O OC -0.500 0.000 0.000 0.000
2OP C C C 0.000 -1.239 0.083 -0.151
2OP O O OC -0.500 -1.995 -0.730 0.425
2OP CA C CH1 0.000 -1.820 1.167 -1.021
2OP HA H H 0.000 -1.370 1.114 -2.022
2OP OHN O OH1 0.000 -3.234 0.989 -1.124
2OP HHN H H 0.000 -3.606 1.684 -1.683
2OP CB C CH3 0.000 -1.523 2.534 -0.400
2OP HB3 H H 0.000 -1.956 2.586 0.565
2OP HB2 H H 0.000 -0.474 2.668 -0.324
2OP HB1 H H 0.000 -1.931 3.297 -1.011
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
2OP OXT n/a C START
2OP C OXT CA .
2OP O C . .
2OP CA C CB .
2OP HA CA . .
2OP OHN CA HHN .
2OP HHN OHN . .
2OP CB CA HB1 .
2OP HB3 CB . .
2OP HB2 CB . .
2OP HB1 CB . 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
2OP O C deloc 1.250 0.020
2OP CA C single 1.500 0.020
2OP CB CA single 1.524 0.020
2OP HB1 CB single 1.059 0.020
2OP HB2 CB single 1.059 0.020
2OP HB3 CB single 1.059 0.020
2OP OHN CA single 1.432 0.020
2OP C OXT deloc 1.250 0.020
2OP HHN OHN single 0.967 0.020
2OP HA CA single 1.099 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
2OP OXT C O 123.000 3.000
2OP OXT C CA 118.500 3.000
2OP O C CA 118.500 3.000
2OP C CA HA 108.810 3.000
2OP C CA OHN 109.470 3.000
2OP C CA CB 109.470 3.000
2OP HA CA OHN 109.470 3.000
2OP HA CA CB 108.340 3.000
2OP OHN CA CB 109.470 3.000
2OP CA OHN HHN 109.470 3.000
2OP CA CB HB3 109.470 3.000
2OP CA CB HB2 109.470 3.000
2OP CA CB HB1 109.470 3.000
2OP HB3 CB HB2 109.470 3.000
2OP HB3 CB HB1 109.470 3.000
2OP HB2 CB HB1 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
2OP var_1 OXT C CA CB -64.718 20.000 3
2OP var_2 C CA OHN HHN -179.946 20.000 1
2OP var_3 C CA CB HB1 -179.982 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
2OP chir_01 CA C CB OHN positiv
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
2OP plan-1 C 0.020
2OP plan-1 O 0.000
2OP plan-1 CA 0.000
2OP plan-1 OXT 0.000
# ------------------------------------------------------
|
