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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
TUN TUN 'ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE' non-polymer 27 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TUN
#
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
TUN O3 O O 0.000 0.000 0.000 0.000
TUN P P P 0.000 -1.180 -0.091 -0.889
TUN OXT O OH1 0.000 -1.260 1.226 -1.811
TUN HXT H H 0.000 -1.977 1.324 -2.453
TUN N N NT 0.000 -2.576 -0.208 0.044
TUN C5 C CH2 0.000 -3.761 -0.395 -0.805
TUN H51C H H 0.000 -3.462 -0.848 -1.752
TUN H52C H H 0.000 -4.227 0.573 -0.997
TUN C6 C CH3 0.000 -4.759 -1.311 -0.093
TUN H63C H H 0.000 -5.051 -0.874 0.828
TUN H62C H H 0.000 -5.615 -1.449 -0.703
TUN H61C H H 0.000 -4.308 -2.253 0.095
TUN C3 C CH2 0.000 -2.730 0.966 0.911
TUN H31C H H 0.000 -3.445 1.659 0.462
TUN H32C H H 0.000 -1.764 1.463 1.024
TUN C4 C CH3 0.000 -3.241 0.523 2.283
TUN H43C H H 0.000 -4.178 0.040 2.176
TUN H42C H H 0.000 -2.548 -0.150 2.722
TUN H41C H H 0.000 -3.353 1.369 2.913
TUN O2 O O2 0.000 -1.048 -1.395 -1.824
TUN C1 C CH2 0.000 -0.748 -2.694 -1.310
TUN H11C H H 0.000 -1.523 -2.992 -0.600
TUN H12C H H 0.000 0.218 -2.670 -0.802
TUN C2 C CH3 0.000 -0.696 -3.699 -2.463
TUN H23C H H 0.000 -1.634 -3.724 -2.958
TUN H22C H H 0.000 0.056 -3.412 -3.153
TUN H21C H H 0.000 -0.474 -4.665 -2.085
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
TUN O3 n/a P START
TUN P O3 O2 .
TUN OXT P HXT .
TUN HXT OXT . .
TUN N P C3 .
TUN C5 N C6 .
TUN H51C C5 . .
TUN H52C C5 . .
TUN C6 C5 H61C .
TUN H63C C6 . .
TUN H62C C6 . .
TUN H61C C6 . .
TUN C3 N C4 .
TUN H31C C3 . .
TUN H32C C3 . .
TUN C4 C3 H41C .
TUN H43C C4 . .
TUN H42C C4 . .
TUN H41C C4 . .
TUN O2 P C1 .
TUN C1 O2 C2 .
TUN H11C C1 . .
TUN H12C C1 . .
TUN C2 C1 H21C .
TUN H23C C2 . .
TUN H22C C2 . .
TUN H21C C2 . 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
TUN C2 C1 single 1.513 0.020
TUN C1 O2 single 1.426 0.020
TUN O2 P single 1.610 0.020
TUN P O3 double 1.480 0.020
TUN N P single 1.760 0.020
TUN OXT P single 1.610 0.020
TUN C3 N single 1.469 0.020
TUN C5 N single 1.469 0.020
TUN C4 C3 single 1.513 0.020
TUN C6 C5 single 1.513 0.020
TUN H21C C2 single 1.059 0.020
TUN H22C C2 single 1.059 0.020
TUN H23C C2 single 1.059 0.020
TUN H11C C1 single 1.092 0.020
TUN H12C C1 single 1.092 0.020
TUN HXT OXT single 0.967 0.020
TUN H31C C3 single 1.092 0.020
TUN H32C C3 single 1.092 0.020
TUN H51C C5 single 1.092 0.020
TUN H52C C5 single 1.092 0.020
TUN H41C C4 single 1.059 0.020
TUN H42C C4 single 1.059 0.020
TUN H43C C4 single 1.059 0.020
TUN H61C C6 single 1.059 0.020
TUN H62C C6 single 1.059 0.020
TUN H63C C6 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
TUN O3 P N 109.500 3.000
TUN O3 P OXT 109.500 3.000
TUN O3 P O2 109.500 3.000
TUN N P OXT 109.500 3.000
TUN N P O2 109.500 3.000
TUN OXT P O2 109.500 3.000
TUN P N C5 109.500 3.000
TUN P N C3 109.500 3.000
TUN C5 N C3 109.470 3.000
TUN N C5 H51C 109.470 3.000
TUN N C5 H52C 109.470 3.000
TUN N C5 C6 109.500 3.000
TUN H51C C5 H52C 107.900 3.000
TUN H51C C5 C6 109.470 3.000
TUN H52C C5 C6 109.470 3.000
TUN C5 C6 H63C 109.470 3.000
TUN C5 C6 H62C 109.470 3.000
TUN C5 C6 H61C 109.470 3.000
TUN H63C C6 H62C 109.470 3.000
TUN H63C C6 H61C 109.470 3.000
TUN H62C C6 H61C 109.470 3.000
TUN N C3 H31C 109.470 3.000
TUN N C3 H32C 109.470 3.000
TUN N C3 C4 109.500 3.000
TUN H31C C3 H32C 107.900 3.000
TUN H31C C3 C4 109.470 3.000
TUN H32C C3 C4 109.470 3.000
TUN C3 C4 H43C 109.470 3.000
TUN C3 C4 H42C 109.470 3.000
TUN C3 C4 H41C 109.470 3.000
TUN H43C C4 H42C 109.470 3.000
TUN H43C C4 H41C 109.470 3.000
TUN H42C C4 H41C 109.470 3.000
TUN P OXT HXT 120.000 3.000
TUN P O2 C1 120.500 3.000
TUN O2 C1 H11C 109.470 3.000
TUN O2 C1 H12C 109.470 3.000
TUN O2 C1 C2 109.470 3.000
TUN H11C C1 H12C 107.900 3.000
TUN H11C C1 C2 109.470 3.000
TUN H12C C1 C2 109.470 3.000
TUN C1 C2 H23C 109.470 3.000
TUN C1 C2 H22C 109.470 3.000
TUN C1 C2 H21C 109.470 3.000
TUN H23C C2 H22C 109.470 3.000
TUN H23C C2 H21C 109.470 3.000
TUN H22C C2 H21C 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
TUN var_1 O3 P N C3 60.022 20.000 1
TUN var_2 P N C5 C6 145.008 20.000 1
TUN var_3 N C5 C6 H61C -59.999 20.000 3
TUN var_4 P N C3 C4 -140.048 20.000 1
TUN var_5 N C3 C4 H41C 179.995 20.000 3
TUN var_6 O3 P OXT HXT 179.962 20.000 1
TUN var_7 O3 P O2 C1 49.976 20.000 1
TUN var_8 P O2 C1 C2 179.990 20.000 1
TUN var_9 O2 C1 C2 H21C 179.993 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TUN chir_01 N P C3 C5 negativ
# ------------------------------------------------------
|
