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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
P23 P23 'PROPYL TRIHYDROGEN DIPHOSPHATE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P23
#
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
P23 O3B O OP -0.666 0.000 0.000 0.000
P23 PB P P 0.000 -1.106 0.600 -0.840
P23 O1B O OP -0.666 -0.648 0.705 -2.278
P23 O2B O OP -0.666 -1.447 1.978 -0.317
P23 O3A O O2 0.000 -2.411 -0.341 -0.760
P23 PA P P 0.000 -2.606 -0.735 0.789
P23 O1A O OP -0.500 -2.435 0.474 1.632
P23 O2A O OP -0.500 -1.598 -1.752 1.172
P23 O7 O O2 0.000 -4.084 -1.336 1.008
P23 C7 C CH2 0.000 -4.238 -1.554 2.411
P23 H71 H H 0.000 -4.121 -0.606 2.941
P23 H72 H H 0.000 -3.477 -2.258 2.755
P23 C6 C CH2 0.000 -5.629 -2.128 2.689
P23 H61 H H 0.000 -5.744 -3.074 2.157
P23 H62 H H 0.000 -6.388 -1.423 2.343
P23 C5 C CH3 0.000 -5.794 -2.361 4.192
P23 H53 H H 0.000 -5.057 -3.045 4.529
P23 H52 H H 0.000 -5.683 -1.443 4.710
P23 H51 H H 0.000 -6.757 -2.759 4.387
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
P23 O3B n/a PB START
P23 PB O3B O3A .
P23 O1B PB . .
P23 O2B PB . .
P23 O3A PB PA .
P23 PA O3A O7 .
P23 O1A PA . .
P23 O2A PA . .
P23 O7 PA C7 .
P23 C7 O7 C6 .
P23 H71 C7 . .
P23 H72 C7 . .
P23 C6 C7 C5 .
P23 H61 C6 . .
P23 H62 C6 . .
P23 C5 C6 H51 .
P23 H53 C5 . .
P23 H52 C5 . .
P23 H51 C5 . 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
P23 C5 C6 single 1.513 0.020
P23 H51 C5 single 1.059 0.020
P23 H52 C5 single 1.059 0.020
P23 H53 C5 single 1.059 0.020
P23 C6 C7 single 1.524 0.020
P23 H61 C6 single 1.092 0.020
P23 H62 C6 single 1.092 0.020
P23 C7 O7 single 1.426 0.020
P23 H71 C7 single 1.092 0.020
P23 H72 C7 single 1.092 0.020
P23 O7 PA single 1.610 0.020
P23 O1A PA deloc 1.510 0.020
P23 O2A PA deloc 1.510 0.020
P23 PA O3A single 1.610 0.020
P23 O3A PB single 1.610 0.020
P23 O1B PB deloc 1.510 0.020
P23 O2B PB deloc 1.510 0.020
P23 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
P23 O3B PB O1B 119.900 3.000
P23 O3B PB O2B 119.900 3.000
P23 O3B PB O3A 108.200 3.000
P23 O1B PB O2B 119.900 3.000
P23 O1B PB O3A 108.200 3.000
P23 O2B PB O3A 108.200 3.000
P23 PB O3A PA 120.500 3.000
P23 O3A PA O1A 108.200 3.000
P23 O3A PA O2A 108.200 3.000
P23 O3A PA O7 102.600 3.000
P23 O1A PA O2A 119.900 3.000
P23 O1A PA O7 108.200 3.000
P23 O2A PA O7 108.200 3.000
P23 PA O7 C7 120.500 3.000
P23 O7 C7 H71 109.470 3.000
P23 O7 C7 H72 109.470 3.000
P23 O7 C7 C6 109.470 3.000
P23 H71 C7 H72 107.900 3.000
P23 H71 C7 C6 109.470 3.000
P23 H72 C7 C6 109.470 3.000
P23 C7 C6 H61 109.470 3.000
P23 C7 C6 H62 109.470 3.000
P23 C7 C6 C5 111.000 3.000
P23 H61 C6 H62 107.900 3.000
P23 H61 C6 C5 109.470 3.000
P23 H62 C6 C5 109.470 3.000
P23 C6 C5 H53 109.470 3.000
P23 C6 C5 H52 109.470 3.000
P23 C6 C5 H51 109.470 3.000
P23 H53 C5 H52 109.470 3.000
P23 H53 C5 H51 109.470 3.000
P23 H52 C5 H51 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
P23 var_1 O3B PB O3A PA 44.978 20.000 1
P23 var_2 PB O3A PA O7 165.024 20.000 1
P23 var_3 O3A PA O7 C7 -174.981 20.000 1
P23 var_4 PA O7 C7 C6 179.990 20.000 1
P23 var_5 O7 C7 C6 C5 179.992 20.000 3
P23 var_6 C7 C6 C5 H51 -179.984 20.000 3
# ------------------------------------------------------
|
