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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
CCP CCP 'BUTYLPHOSPHONATE ' non-polymer 19 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCP
#
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
CCP O1P O O 0.000 0.000 0.000 0.000
CCP P P P 0.000 -0.949 -1.068 0.386
CCP O2P O OH1 0.000 -0.129 -2.390 0.798
CCP HOP2 H H 0.000 0.455 -2.816 0.156
CCP O3P O OH1 0.000 -1.915 -1.402 -0.857
CCP HOP3 H H 0.000 -2.597 -2.081 -0.770
CCP C1 C CH2 0.000 -1.950 -0.507 1.801
CCP H11 H H 0.000 -1.293 -0.281 2.643
CCP H12 H H 0.000 -2.649 -1.296 2.087
CCP C2 C CH2 0.000 -2.730 0.749 1.409
CCP H21 H H 0.000 -3.385 0.521 0.566
CCP H22 H H 0.000 -2.029 1.536 1.122
CCP C3 C CH2 0.000 -3.570 1.221 2.596
CCP H31 H H 0.000 -2.913 1.446 3.439
CCP H32 H H 0.000 -4.269 0.432 2.882
CCP C4 C CH3 0.000 -4.349 2.478 2.204
CCP H43 H H 0.000 -3.672 3.245 1.927
CCP H42 H H 0.000 -4.988 2.261 1.386
CCP H41 H H 0.000 -4.933 2.806 3.026
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
CCP O1P n/a P START
CCP P O1P C1 .
CCP O2P P HOP2 .
CCP HOP2 O2P . .
CCP O3P P HOP3 .
CCP HOP3 O3P . .
CCP C1 P C2 .
CCP H11 C1 . .
CCP H12 C1 . .
CCP C2 C1 C3 .
CCP H21 C2 . .
CCP H22 C2 . .
CCP C3 C2 C4 .
CCP H31 C3 . .
CCP H32 C3 . .
CCP C4 C3 H41 .
CCP H43 C4 . .
CCP H42 C4 . .
CCP H41 C4 . 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
CCP P O1P double 1.480 0.020
CCP O2P P single 1.610 0.020
CCP O3P P single 1.610 0.020
CCP C1 P single 1.812 0.020
CCP HOP2 O2P single 0.967 0.020
CCP HOP3 O3P single 0.967 0.020
CCP C2 C1 single 1.524 0.020
CCP H11 C1 single 1.092 0.020
CCP H12 C1 single 1.092 0.020
CCP C3 C2 single 1.524 0.020
CCP H21 C2 single 1.092 0.020
CCP H22 C2 single 1.092 0.020
CCP C4 C3 single 1.513 0.020
CCP H31 C3 single 1.092 0.020
CCP H32 C3 single 1.092 0.020
CCP H41 C4 single 1.059 0.020
CCP H42 C4 single 1.059 0.020
CCP H43 C4 single 1.059 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
CCP O1P P O2P 109.500 3.000
CCP O1P P O3P 109.500 3.000
CCP O1P P C1 109.500 3.000
CCP O2P P O3P 109.500 3.000
CCP O2P P C1 109.500 3.000
CCP O3P P C1 109.500 3.000
CCP P O2P HOP2 120.000 3.000
CCP P O3P HOP3 120.000 3.000
CCP P C1 H11 109.500 3.000
CCP P C1 H12 109.500 3.000
CCP P C1 C2 109.500 3.000
CCP H11 C1 H12 107.900 3.000
CCP H11 C1 C2 109.470 3.000
CCP H12 C1 C2 109.470 3.000
CCP C1 C2 H21 109.470 3.000
CCP C1 C2 H22 109.470 3.000
CCP C1 C2 C3 111.000 3.000
CCP H21 C2 H22 107.900 3.000
CCP H21 C2 C3 109.470 3.000
CCP H22 C2 C3 109.470 3.000
CCP C2 C3 H31 109.470 3.000
CCP C2 C3 H32 109.470 3.000
CCP C2 C3 C4 111.000 3.000
CCP H31 C3 H32 107.900 3.000
CCP H31 C3 C4 109.470 3.000
CCP H32 C3 C4 109.470 3.000
CCP C3 C4 H43 109.470 3.000
CCP C3 C4 H42 109.470 3.000
CCP C3 C4 H41 109.470 3.000
CCP H43 C4 H42 109.470 3.000
CCP H43 C4 H41 109.470 3.000
CCP H42 C4 H41 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
CCP var_1 O1P P O2P HOP2 -60.054 20.000 1
CCP var_2 O1P P O3P HOP3 -179.975 20.000 1
CCP var_3 O1P P C1 C2 60.055 20.000 1
CCP var_4 P C1 C2 C3 179.997 20.000 3
CCP var_5 C1 C2 C3 C4 179.963 20.000 3
CCP var_6 C2 C3 C4 H41 179.995 20.000 3
# ------------------------------------------------------
|
