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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
PB6 PB6 '3-[(1E)-but-1-en-1-yl]-1-(2,2-diphos' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB6
#
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
PB6 O17 O O 0.000 0.000 0.000 0.000
PB6 P14 P P 0.000 -0.833 -0.506 -1.113
PB6 O15 O OH1 0.000 -0.450 -2.040 -1.416
PB6 H171 H H 0.000 -0.466 -2.693 -0.702
PB6 O16 O OH1 0.000 -0.568 0.383 -2.429
PB6 H181 H H 0.000 -0.748 1.332 -2.416
PB6 C8 C CH1 0.000 -2.593 -0.399 -0.653
PB6 H8 H H 0.000 -3.211 -0.781 -1.478
PB6 P9 P P 0.000 -3.031 1.339 -0.321
PB6 O11 O O 0.000 -2.198 1.853 0.790
PB6 O12 O OH1 0.000 -2.767 2.220 -1.642
PB6 H16 H H 0.000 -2.950 3.169 -1.635
PB6 O10 O OH1 0.000 -4.586 1.432 0.086
PB6 H151 H H 0.000 -5.266 1.135 -0.533
PB6 C7 C CH2 0.000 -2.845 -1.237 0.603
PB6 H7 H H 0.000 -2.314 -0.793 1.448
PB6 H7A H H 0.000 -2.480 -2.254 0.440
PB6 N12 N NR6 1.000 -4.281 -1.271 0.889
PB6 C17 C CR16 0.000 -4.773 -0.445 1.790
PB6 H17 H H 0.000 -4.114 0.241 2.306
PB6 C16 C CR6 0.000 -6.137 -0.447 2.083
PB6 C15 C CR16 0.000 -6.972 -1.348 1.412
PB6 H15 H H 0.000 -8.034 -1.380 1.618
PB6 C14 C CR16 0.000 -6.404 -2.199 0.479
PB6 H14 H H 0.000 -7.019 -2.909 -0.059
PB6 C13 C CR16 0.000 -5.043 -2.131 0.241
PB6 H13 H H 0.000 -4.596 -2.795 -0.489
PB6 C18 C C1 0.000 -6.690 0.484 3.088
PB6 H18 H H 0.000 -6.040 1.174 3.599
PB6 C19 C C1 0.000 -7.988 0.469 3.362
PB6 H19 H H 0.000 -8.638 -0.221 2.851
PB6 C20 C CH2 0.000 -8.552 1.418 4.388
PB6 H20 H H 0.000 -7.764 2.093 4.729
PB6 H20A H H 0.000 -8.936 0.849 5.237
PB6 C21 C CH3 0.000 -9.686 2.232 3.761
PB6 H21B H H 0.000 -9.315 2.785 2.936
PB6 H21A H H 0.000 -10.452 1.578 3.427
PB6 H21 H H 0.000 -10.086 2.900 4.480
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
PB6 O17 n/a P14 START
PB6 P14 O17 C8 .
PB6 O15 P14 H171 .
PB6 H171 O15 . .
PB6 O16 P14 H181 .
PB6 H181 O16 . .
PB6 C8 P14 C7 .
PB6 H8 C8 . .
PB6 P9 C8 O10 .
PB6 O11 P9 . .
PB6 O12 P9 H16 .
PB6 H16 O12 . .
PB6 O10 P9 H151 .
PB6 H151 O10 . .
PB6 C7 C8 N12 .
PB6 H7 C7 . .
PB6 H7A C7 . .
PB6 N12 C7 C17 .
PB6 C17 N12 C16 .
PB6 H17 C17 . .
PB6 C16 C17 C18 .
PB6 C15 C16 C14 .
PB6 H15 C15 . .
PB6 C14 C15 C13 .
PB6 H14 C14 . .
PB6 C13 C14 H13 .
PB6 H13 C13 . .
PB6 C18 C16 C19 .
PB6 H18 C18 . .
PB6 C19 C18 C20 .
PB6 H19 C19 . .
PB6 C20 C19 C21 .
PB6 H20 C20 . .
PB6 H20A C20 . .
PB6 C21 C20 H21 .
PB6 H21B C21 . .
PB6 H21A C21 . .
PB6 H21 C21 . END
PB6 N12 C13 . ADD
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
PB6 C7 C8 single 1.524 0.020
PB6 N12 C7 single 1.465 0.020
PB6 H7 C7 single 1.092 0.020
PB6 H7A C7 single 1.092 0.020
PB6 P9 C8 single 1.815 0.020
PB6 C8 P14 single 1.815 0.020
PB6 H8 C8 single 1.099 0.020
PB6 O10 P9 single 1.610 0.020
PB6 O11 P9 double 1.480 0.020
PB6 O12 P9 single 1.610 0.020
PB6 N12 C13 double 1.337 0.020
PB6 C17 N12 single 1.337 0.020
PB6 C13 C14 single 1.390 0.020
PB6 H13 C13 single 1.083 0.020
PB6 C14 C15 double 1.390 0.020
PB6 H14 C14 single 1.083 0.020
PB6 O15 P14 single 1.610 0.020
PB6 O16 P14 single 1.610 0.020
PB6 P14 O17 double 1.480 0.020
PB6 C15 C16 single 1.390 0.020
PB6 H15 C15 single 1.083 0.020
PB6 C16 C17 double 1.390 0.020
PB6 C18 C16 single 1.480 0.020
PB6 H17 C17 single 1.083 0.020
PB6 C19 C18 double 1.330 0.020
PB6 H18 C18 single 1.077 0.020
PB6 C20 C19 single 1.510 0.020
PB6 H19 C19 single 1.077 0.020
PB6 C21 C20 single 1.513 0.020
PB6 H20 C20 single 1.092 0.020
PB6 H20A C20 single 1.092 0.020
PB6 H21 C21 single 1.059 0.020
PB6 H21A C21 single 1.059 0.020
PB6 H21B C21 single 1.059 0.020
PB6 H151 O10 single 0.967 0.020
PB6 H16 O12 single 0.967 0.020
PB6 H171 O15 single 0.967 0.020
PB6 H181 O16 single 0.967 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
PB6 O17 P14 O15 109.500 3.000
PB6 O17 P14 O16 109.500 3.000
PB6 O17 P14 C8 109.500 3.000
PB6 O15 P14 O16 109.500 3.000
PB6 O15 P14 C8 109.500 3.000
PB6 O16 P14 C8 109.500 3.000
PB6 P14 O15 H171 120.000 3.000
PB6 P14 O16 H181 120.000 3.000
PB6 P14 C8 H8 109.500 3.000
PB6 P14 C8 P9 109.500 3.000
PB6 P14 C8 C7 109.500 3.000
PB6 H8 C8 P9 109.500 3.000
PB6 H8 C8 C7 108.340 3.000
PB6 P9 C8 C7 109.500 3.000
PB6 C8 P9 O11 109.500 3.000
PB6 C8 P9 O12 109.500 3.000
PB6 C8 P9 O10 109.500 3.000
PB6 O11 P9 O12 109.500 3.000
PB6 O11 P9 O10 109.500 3.000
PB6 O12 P9 O10 109.500 3.000
PB6 P9 O12 H16 120.000 3.000
PB6 P9 O10 H151 120.000 3.000
PB6 C8 C7 H7 109.470 3.000
PB6 C8 C7 H7A 109.470 3.000
PB6 C8 C7 N12 109.470 3.000
PB6 H7 C7 H7A 107.900 3.000
PB6 H7 C7 N12 109.470 3.000
PB6 H7A C7 N12 109.470 3.000
PB6 C7 N12 C17 120.000 3.000
PB6 C7 N12 C13 120.000 3.000
PB6 C17 N12 C13 120.000 3.000
PB6 N12 C17 H17 120.000 3.000
PB6 N12 C17 C16 120.000 3.000
PB6 H17 C17 C16 120.000 3.000
PB6 C17 C16 C15 120.000 3.000
PB6 C17 C16 C18 120.000 3.000
PB6 C15 C16 C18 120.000 3.000
PB6 C16 C15 H15 120.000 3.000
PB6 C16 C15 C14 120.000 3.000
PB6 H15 C15 C14 120.000 3.000
PB6 C15 C14 H14 120.000 3.000
PB6 C15 C14 C13 120.000 3.000
PB6 H14 C14 C13 120.000 3.000
PB6 C14 C13 H13 120.000 3.000
PB6 C14 C13 N12 120.000 3.000
PB6 H13 C13 N12 120.000 3.000
PB6 C16 C18 H18 120.000 3.000
PB6 C16 C18 C19 120.000 3.000
PB6 H18 C18 C19 120.000 3.000
PB6 C18 C19 H19 120.000 3.000
PB6 C18 C19 C20 120.000 3.000
PB6 H19 C19 C20 120.000 3.000
PB6 C19 C20 H20 109.470 3.000
PB6 C19 C20 H20A 109.470 3.000
PB6 C19 C20 C21 109.500 3.000
PB6 H20 C20 H20A 107.900 3.000
PB6 H20 C20 C21 109.470 3.000
PB6 H20A C20 C21 109.470 3.000
PB6 C20 C21 H21B 109.470 3.000
PB6 C20 C21 H21A 109.470 3.000
PB6 C20 C21 H21 109.470 3.000
PB6 H21B C21 H21A 109.470 3.000
PB6 H21B C21 H21 109.470 3.000
PB6 H21A C21 H21 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
PB6 var_1 O17 P14 O15 H171 53.881 20.000 1
PB6 var_2 O17 P14 O16 H181 -60.046 20.000 1
PB6 var_3 O17 P14 C8 C7 -59.635 20.000 1
PB6 var_4 P14 C8 P9 O10 -179.984 20.000 1
PB6 var_5 C8 P9 O12 H16 179.972 20.000 1
PB6 var_6 C8 P9 O10 H151 -60.012 20.000 1
PB6 var_7 P14 C8 C7 N12 -173.884 20.000 3
PB6 var_8 C8 C7 N12 C17 -98.134 20.000 1
PB6 CONST_1 C7 N12 C13 C14 180.000 0.000 0
PB6 CONST_2 C7 N12 C17 C16 180.000 0.000 0
PB6 CONST_3 N12 C17 C16 C18 180.000 0.000 0
PB6 CONST_4 C17 C16 C15 C14 0.000 0.000 0
PB6 CONST_5 C16 C15 C14 C13 0.000 0.000 0
PB6 CONST_6 C15 C14 C13 N12 0.000 0.000 0
PB6 var_9 C17 C16 C18 C19 -179.748 20.000 1
PB6 CONST_7 C16 C18 C19 C20 179.977 0.000 0
PB6 var_10 C18 C19 C20 C21 125.015 20.000 1
PB6 var_11 C19 C20 C21 H21 179.966 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
PB6 chir_01 C8 C7 P9 P14 negativ
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
PB6 plan-1 N12 0.020
PB6 plan-1 C7 0.020
PB6 plan-1 C13 0.020
PB6 plan-1 C17 0.020
PB6 plan-1 C14 0.020
PB6 plan-1 C15 0.020
PB6 plan-1 C16 0.020
PB6 plan-1 H13 0.020
PB6 plan-1 H14 0.020
PB6 plan-1 H15 0.020
PB6 plan-1 C18 0.020
PB6 plan-1 H17 0.020
PB6 plan-1 H18 0.020
PB6 plan-2 C18 0.020
PB6 plan-2 C16 0.020
PB6 plan-2 C19 0.020
PB6 plan-2 H18 0.020
PB6 plan-2 C20 0.020
PB6 plan-2 H19 0.020
# ------------------------------------------------------
|
