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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
CP CP 'PHOSPHORIC ACID MONO(FORMAMIDE)ESTER' non-polymer 10 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP
#
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
CP O3P O OP -0.666 0.000 0.000 0.000
CP P P P 0.000 -1.344 -0.592 -0.362
CP O1P O OP -0.666 -1.323 -2.084 -0.109
CP O2P O OP -0.666 -1.632 -0.334 -1.825
CP O4P O O2 0.000 -2.491 0.088 0.539
CP C C C 0.000 -2.442 -0.013 1.880
CP O O O 0.000 -1.532 -0.617 2.410
CP N N NH2 0.000 -3.402 0.557 2.634
CP HN2 H H 0.000 -3.369 0.483 3.644
CP HN1 H H 0.000 -4.163 1.062 2.197
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
CP O3P n/a P START
CP P O3P O4P .
CP O1P P . .
CP O2P P . .
CP O4P P C .
CP C O4P N .
CP O C . .
CP N C HN1 .
CP HN2 N . .
CP 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
CP N C single 1.332 0.020
CP HN1 N single 1.010 0.020
CP HN2 N single 1.010 0.020
CP O C double 1.220 0.020
CP C O4P single 1.454 0.020
CP O4P P single 1.610 0.020
CP O1P P deloc 1.510 0.020
CP O2P P deloc 1.510 0.020
CP P O3P deloc 1.510 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
CP O3P P O1P 119.900 3.000
CP O3P P O2P 119.900 3.000
CP O3P P O4P 108.200 3.000
CP O1P P O2P 119.900 3.000
CP O1P P O4P 108.200 3.000
CP O2P P O4P 108.200 3.000
CP P O4P C 120.000 3.000
CP O4P C O 119.000 3.000
CP O4P C N 120.000 3.000
CP O C N 123.000 3.000
CP C N HN2 120.000 3.000
CP C N HN1 120.000 3.000
CP 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
CP var_1 O3P P O4P C -59.968 20.000 1
CP var_2 P O4P C N 179.978 20.000 1
CP CONST_1 O4P C N HN1 0.000 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
CP plan-1 N 0.020
CP plan-1 C 0.020
CP plan-1 HN1 0.020
CP plan-1 HN2 0.020
CP plan-2 C 0.020
CP plan-2 N 0.020
CP plan-2 O 0.020
CP plan-2 O4P 0.020
CP plan-2 HN2 0.020
CP plan-2 HN1 0.020
# ------------------------------------------------------
|
