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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
2PC 2PC '3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLA' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PC
#
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
2PC O8 O OC -0.500 0.000 0.000 0.000
2PC C6 C C 0.000 -0.938 -0.827 -0.016
2PC O7 O OC -0.500 -0.692 -2.051 -0.091
2PC C2 C C 0.000 -2.344 -0.356 0.046
2PC C3 C CH2 0.000 -2.754 1.095 0.144
2PC H31 H H 0.000 -2.206 1.728 -0.558
2PC H32 H H 0.000 -2.639 1.490 1.155
2PC C4 C CH2 0.000 -4.256 1.079 -0.238
2PC H41 H H 0.000 -4.440 1.262 -1.298
2PC H42 H H 0.000 -4.867 1.760 0.359
2PC C5 C CH2 0.000 -4.625 -0.383 0.107
2PC H51 H H 0.000 -5.336 -0.798 -0.611
2PC H52 H H 0.000 -5.037 -0.467 1.115
2PC N1 N NH1 1.000 -3.360 -1.123 0.030
2PC HN1 H H 0.000 -3.302 -2.130 -0.029
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
2PC O8 n/a C6 START
2PC C6 O8 C2 .
2PC O7 C6 . .
2PC C2 C6 C3 .
2PC C3 C2 C4 .
2PC H31 C3 . .
2PC H32 C3 . .
2PC C4 C3 C5 .
2PC H41 C4 . .
2PC H42 C4 . .
2PC C5 C4 N1 .
2PC H51 C5 . .
2PC H52 C5 . .
2PC N1 C5 HN1 .
2PC HN1 N1 . END
2PC N1 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
2PC N1 C2 double 1.330 0.020
2PC N1 C5 single 1.450 0.020
2PC HN1 N1 single 1.010 0.020
2PC C3 C2 single 1.510 0.020
2PC C2 C6 single 1.460 0.020
2PC C4 C3 single 1.524 0.020
2PC H31 C3 single 1.092 0.020
2PC H32 C3 single 1.092 0.020
2PC C5 C4 single 1.524 0.020
2PC H41 C4 single 1.092 0.020
2PC H42 C4 single 1.092 0.020
2PC H51 C5 single 1.092 0.020
2PC H52 C5 single 1.092 0.020
2PC O7 C6 deloc 1.250 0.020
2PC C6 O8 deloc 1.250 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
2PC O8 C6 O7 123.000 3.000
2PC O8 C6 C2 120.000 3.000
2PC O7 C6 C2 120.000 3.000
2PC C6 C2 C3 120.000 3.000
2PC C6 C2 N1 120.000 3.000
2PC C3 C2 N1 116.500 3.000
2PC C2 C3 H31 109.470 3.000
2PC C2 C3 H32 109.470 3.000
2PC C2 C3 C4 109.470 3.000
2PC H31 C3 H32 107.900 3.000
2PC H31 C3 C4 109.470 3.000
2PC H32 C3 C4 109.470 3.000
2PC C3 C4 H41 109.470 3.000
2PC C3 C4 H42 109.470 3.000
2PC C3 C4 C5 111.000 3.000
2PC H41 C4 H42 107.900 3.000
2PC H41 C4 C5 109.470 3.000
2PC H42 C4 C5 109.470 3.000
2PC C4 C5 H51 109.470 3.000
2PC C4 C5 H52 109.470 3.000
2PC C4 C5 N1 112.000 3.000
2PC H51 C5 H52 107.900 3.000
2PC H51 C5 N1 109.470 3.000
2PC H52 C5 N1 109.470 3.000
2PC C5 N1 HN1 118.500 3.000
2PC C5 N1 C2 121.500 3.000
2PC HN1 N1 C2 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
2PC var_1 O8 C6 C2 C3 -0.612 20.000 1
2PC var_2 C6 C2 C3 C4 150.000 20.000 3
2PC var_3 C2 C3 C4 C5 30.000 20.000 3
2PC var_4 C3 C4 C5 N1 -30.000 20.000 3
2PC var_5 C4 C5 N1 C2 30.000 20.000 3
2PC CONST_1 C5 N1 C2 C6 180.000 0.000 0
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
2PC plan-1 N1 0.020
2PC plan-1 C2 0.020
2PC plan-1 C5 0.020
2PC plan-1 HN1 0.020
2PC plan-2 C2 0.020
2PC plan-2 N1 0.020
2PC plan-2 C3 0.020
2PC plan-2 C6 0.020
2PC plan-2 HN1 0.020
2PC plan-3 C6 0.020
2PC plan-3 C2 0.020
2PC plan-3 O7 0.020
2PC plan-3 O8 0.020
# ------------------------------------------------------
|
