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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
D6P D6P '(3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-P' non-polymer 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D6P
#
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
D6P O3P O O 0.000 0.000 0.000 0.000
D6P P P P 0.000 -0.706 -1.023 -0.804
D6P O1P O OH1 0.000 -0.302 -2.490 -0.279
D6P H1P H H 0.000 0.623 -2.773 -0.300
D6P O2P O OH1 0.000 -0.288 -0.872 -2.351
D6P H2P H H 0.000 -0.662 -1.469 -3.013
D6P C7 C C1 0.000 -2.497 -0.793 -0.636
D6P H7 H H 0.000 -3.175 -1.451 -1.154
D6P C6 C C1 0.000 -2.966 0.172 0.114
D6P H6 H H 0.000 -2.288 0.829 0.632
D6P C5 C CH1 0.000 -4.454 0.363 0.254
D6P H5 H H 0.000 -4.730 1.365 -0.104
D6P O5 O OH1 0.000 -5.136 -0.625 -0.523
D6P HO5 H H 0.000 -4.893 -1.506 -0.208
D6P C4 C CH1 0.000 -4.852 0.219 1.723
D6P H4 H H 0.000 -4.576 -0.783 2.081
D6P O4 O OH1 0.000 -4.171 1.206 2.499
D6P HO4 H H 0.000 -4.414 2.087 2.183
D6P C3 C CH1 0.000 -6.363 0.413 1.865
D6P H3 H H 0.000 -6.887 -0.346 1.269
D6P O3 O OH1 0.000 -6.722 1.715 1.399
D6P HO3 H H 0.000 -6.261 2.384 1.924
D6P C2 C CH2 0.000 -6.761 0.270 3.334
D6P H21 H H 0.000 -6.239 1.024 3.927
D6P H22 H H 0.000 -6.485 -0.725 3.690
D6P C1 C CH2 0.000 -8.271 0.464 3.476
D6P H11 H H 0.000 -8.792 -0.290 2.881
D6P H12 H H 0.000 -8.545 1.459 3.119
D6P O1 O OH1 0.000 -8.643 0.330 4.849
D6P HO1 H H 0.000 -9.598 0.452 4.938
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
D6P O3P n/a P START
D6P P O3P C7 .
D6P O1P P H1P .
D6P H1P O1P . .
D6P O2P P H2P .
D6P H2P O2P . .
D6P C7 P C6 .
D6P H7 C7 . .
D6P C6 C7 C5 .
D6P H6 C6 . .
D6P C5 C6 C4 .
D6P H5 C5 . .
D6P O5 C5 HO5 .
D6P HO5 O5 . .
D6P C4 C5 C3 .
D6P H4 C4 . .
D6P O4 C4 HO4 .
D6P HO4 O4 . .
D6P C3 C4 C2 .
D6P H3 C3 . .
D6P O3 C3 HO3 .
D6P HO3 O3 . .
D6P C2 C3 C1 .
D6P H21 C2 . .
D6P H22 C2 . .
D6P C1 C2 O1 .
D6P H11 C1 . .
D6P H12 C1 . .
D6P O1 C1 HO1 .
D6P HO1 O1 . 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
D6P C1 C2 single 1.524 0.020
D6P O1 C1 single 1.432 0.020
D6P H11 C1 single 1.092 0.020
D6P H12 C1 single 1.092 0.020
D6P C2 C3 single 1.524 0.020
D6P H21 C2 single 1.092 0.020
D6P H22 C2 single 1.092 0.020
D6P C3 C4 single 1.524 0.020
D6P O3 C3 single 1.432 0.020
D6P H3 C3 single 1.099 0.020
D6P C4 C5 single 1.524 0.020
D6P O4 C4 single 1.432 0.020
D6P H4 C4 single 1.099 0.020
D6P C5 C6 single 1.510 0.020
D6P O5 C5 single 1.432 0.020
D6P H5 C5 single 1.099 0.020
D6P C6 C7 double 1.330 0.020
D6P H6 C6 single 1.077 0.020
D6P HO1 O1 single 0.967 0.020
D6P HO3 O3 single 0.967 0.020
D6P HO4 O4 single 0.967 0.020
D6P HO5 O5 single 0.967 0.020
D6P C7 P single 1.715 0.020
D6P H7 C7 single 1.077 0.020
D6P O1P P single 1.610 0.020
D6P O2P P single 1.610 0.020
D6P P O3P double 1.480 0.020
D6P H1P O1P single 0.967 0.020
D6P H2P O2P 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
D6P O3P P O1P 109.500 3.000
D6P O3P P O2P 109.500 3.000
D6P O3P P C7 109.500 3.000
D6P O1P P O2P 109.500 3.000
D6P O1P P C7 109.500 3.000
D6P O2P P C7 109.500 3.000
D6P P O1P H1P 120.000 3.000
D6P P O2P H2P 120.000 3.000
D6P P C7 H7 120.000 3.000
D6P P C7 C6 120.000 3.000
D6P H7 C7 C6 120.000 3.000
D6P C7 C6 H6 120.000 3.000
D6P C7 C6 C5 120.000 3.000
D6P H6 C6 C5 120.000 3.000
D6P C6 C5 H5 108.810 3.000
D6P C6 C5 O5 109.470 3.000
D6P C6 C5 C4 109.470 3.000
D6P H5 C5 O5 109.470 3.000
D6P H5 C5 C4 108.340 3.000
D6P O5 C5 C4 109.470 3.000
D6P C5 O5 HO5 109.470 3.000
D6P C5 C4 H4 108.340 3.000
D6P C5 C4 O4 109.470 3.000
D6P C5 C4 C3 111.000 3.000
D6P H4 C4 O4 109.470 3.000
D6P H4 C4 C3 108.340 3.000
D6P O4 C4 C3 109.470 3.000
D6P C4 O4 HO4 109.470 3.000
D6P C4 C3 H3 108.340 3.000
D6P C4 C3 O3 109.470 3.000
D6P C4 C3 C2 111.000 3.000
D6P H3 C3 O3 109.470 3.000
D6P H3 C3 C2 108.340 3.000
D6P O3 C3 C2 109.470 3.000
D6P C3 O3 HO3 109.470 3.000
D6P C3 C2 H21 109.470 3.000
D6P C3 C2 H22 109.470 3.000
D6P C3 C2 C1 111.000 3.000
D6P H21 C2 H22 107.900 3.000
D6P H21 C2 C1 109.470 3.000
D6P H22 C2 C1 109.470 3.000
D6P C2 C1 H11 109.470 3.000
D6P C2 C1 H12 109.470 3.000
D6P C2 C1 O1 109.470 3.000
D6P H11 C1 H12 107.900 3.000
D6P H11 C1 O1 109.470 3.000
D6P H12 C1 O1 109.470 3.000
D6P C1 O1 HO1 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
D6P var_1 O3P P O1P H1P -60.034 20.000 1
D6P var_2 O3P P O2P H2P 179.987 20.000 1
D6P var_3 O3P P C7 C6 0.040 20.000 1
D6P CONST_1 P C7 C6 C5 179.979 0.000 0
D6P var_4 C7 C6 C5 C4 119.951 20.000 1
D6P var_5 C6 C5 O5 HO5 60.014 20.000 1
D6P var_6 C6 C5 C4 C3 179.970 20.000 3
D6P var_7 C5 C4 O4 HO4 59.948 20.000 1
D6P var_8 C5 C4 C3 C2 -179.961 20.000 3
D6P var_9 C4 C3 O3 HO3 -60.107 20.000 1
D6P var_10 C4 C3 C2 C1 -179.958 20.000 3
D6P var_11 C3 C2 C1 O1 179.985 20.000 3
D6P var_12 C2 C1 O1 HO1 179.987 20.000 1
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
D6P chir_01 C3 C2 C4 O3 positiv
D6P chir_02 C4 C3 C5 O4 negativ
D6P chir_03 C5 C4 C6 O5 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
D6P plan-1 C6 0.020
D6P plan-1 C5 0.020
D6P plan-1 C7 0.020
D6P plan-1 H6 0.020
D6P plan-1 P 0.020
D6P plan-1 H7 0.020
# ------------------------------------------------------
|
