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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
P22 P22 'ETHYL DIHYDROGEN DIPHOSPHATE ' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P22
#
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
P22 O3B O OP -0.666 0.000 0.000 0.000
P22 PB P P 0.000 -1.312 0.739 0.148
P22 O1B O OP -0.666 -1.085 2.015 0.929
P22 O2B O OP -0.666 -1.857 1.077 -1.223
P22 O3A O O2 0.000 -2.367 -0.190 0.932
P22 PA P P 0.000 -2.862 -1.312 -0.111
P22 O1A O OP -0.500 -1.845 -2.388 -0.200
P22 O2A O OP -0.500 -3.050 -0.697 -1.447
P22 O7 O O2 0.000 -4.259 -1.935 0.394
P22 C7 C CH2 0.000 -4.703 -2.832 -0.624
P22 H71 H H 0.000 -3.957 -3.617 -0.769
P22 H72 H H 0.000 -4.837 -2.283 -1.559
P22 C6 C CH3 0.000 -6.034 -3.462 -0.205
P22 H63 H H 0.000 -5.906 -3.995 0.703
P22 H62 H H 0.000 -6.760 -2.702 -0.066
P22 H61 H H 0.000 -6.366 -4.130 -0.959
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
P22 O3B n/a PB START
P22 PB O3B O3A .
P22 O1B PB . .
P22 O2B PB . .
P22 O3A PB PA .
P22 PA O3A O7 .
P22 O1A PA . .
P22 O2A PA . .
P22 O7 PA C7 .
P22 C7 O7 C6 .
P22 H71 C7 . .
P22 H72 C7 . .
P22 C6 C7 H61 .
P22 H63 C6 . .
P22 H62 C6 . .
P22 H61 C6 . 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
P22 C6 C7 single 1.513 0.020
P22 H61 C6 single 1.059 0.020
P22 H62 C6 single 1.059 0.020
P22 H63 C6 single 1.059 0.020
P22 C7 O7 single 1.426 0.020
P22 H71 C7 single 1.092 0.020
P22 H72 C7 single 1.092 0.020
P22 O7 PA single 1.610 0.020
P22 O1A PA deloc 1.510 0.020
P22 O2A PA deloc 1.510 0.020
P22 PA O3A single 1.610 0.020
P22 O3A PB single 1.610 0.020
P22 O1B PB deloc 1.510 0.020
P22 O2B PB deloc 1.510 0.020
P22 PB O3B 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
P22 O3B PB O1B 119.900 3.000
P22 O3B PB O2B 119.900 3.000
P22 O3B PB O3A 108.200 3.000
P22 O1B PB O2B 119.900 3.000
P22 O1B PB O3A 108.200 3.000
P22 O2B PB O3A 108.200 3.000
P22 PB O3A PA 120.500 3.000
P22 O3A PA O1A 108.200 3.000
P22 O3A PA O2A 108.200 3.000
P22 O3A PA O7 102.600 3.000
P22 O1A PA O2A 119.900 3.000
P22 O1A PA O7 108.200 3.000
P22 O2A PA O7 108.200 3.000
P22 PA O7 C7 120.500 3.000
P22 O7 C7 H71 109.470 3.000
P22 O7 C7 H72 109.470 3.000
P22 O7 C7 C6 109.470 3.000
P22 H71 C7 H72 107.900 3.000
P22 H71 C7 C6 109.470 3.000
P22 H72 C7 C6 109.470 3.000
P22 C7 C6 H63 109.470 3.000
P22 C7 C6 H62 109.470 3.000
P22 C7 C6 H61 109.470 3.000
P22 H63 C6 H62 109.470 3.000
P22 H63 C6 H61 109.470 3.000
P22 H62 C6 H61 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
P22 var_1 O3B PB O3A PA -74.991 20.000 1
P22 var_2 PB O3A PA O7 -159.992 20.000 1
P22 var_3 O3A PA O7 C7 174.961 20.000 1
P22 var_4 PA O7 C7 C6 179.998 20.000 1
P22 var_5 O7 C7 C6 H61 -179.939 20.000 3
# ------------------------------------------------------
|
