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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
HTO HTO 'HEPTANE-1,2,3-TRIOL ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTO
#
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
HTO O3 O OH1 0.000 0.000 0.000 0.000
HTO HO3 H H 0.000 0.569 0.683 0.381
HTO C3 C CH1 0.000 -1.304 0.095 0.574
HTO H3 H H 0.000 -1.951 -0.682 0.142
HTO C2 C CH1 0.000 -1.212 -0.103 2.088
HTO H2 H H 0.000 -2.216 -0.030 2.528
HTO O2 O OH1 0.000 -0.372 0.906 2.649
HTO HO2 H H 0.000 0.511 0.841 2.261
HTO C1 C CH2 0.000 -0.623 -1.483 2.388
HTO H11 H H 0.000 0.374 -1.555 1.948
HTO H12 H H 0.000 -1.266 -2.253 1.958
HTO O1 O OH1 0.000 -0.536 -1.667 3.801
HTO HO1 H H 0.000 -0.163 -2.539 3.989
HTO C4 C CH2 0.000 -1.894 1.473 0.275
HTO H41 H H 0.000 -1.251 2.244 0.705
HTO H42 H H 0.000 -2.891 1.545 0.714
HTO C5 C CH2 0.000 -1.986 1.671 -1.240
HTO H51 H H 0.000 -2.628 0.899 -1.668
HTO H52 H H 0.000 -0.988 1.598 -1.677
HTO C6 C CH2 0.000 -2.576 3.050 -1.539
HTO H61 H H 0.000 -1.934 3.821 -1.109
HTO H62 H H 0.000 -3.573 3.122 -1.100
HTO C7 C CH3 0.000 -2.669 3.248 -3.054
HTO H73 H H 0.000 -1.701 3.178 -3.483
HTO H72 H H 0.000 -3.293 2.501 -3.474
HTO H71 H H 0.000 -3.077 4.204 -3.265
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
HTO O3 n/a C3 START
HTO HO3 O3 . .
HTO C3 O3 C4 .
HTO H3 C3 . .
HTO C2 C3 C1 .
HTO H2 C2 . .
HTO O2 C2 HO2 .
HTO HO2 O2 . .
HTO C1 C2 O1 .
HTO H11 C1 . .
HTO H12 C1 . .
HTO O1 C1 HO1 .
HTO HO1 O1 . .
HTO C4 C3 C5 .
HTO H41 C4 . .
HTO H42 C4 . .
HTO C5 C4 C6 .
HTO H51 C5 . .
HTO H52 C5 . .
HTO C6 C5 C7 .
HTO H61 C6 . .
HTO H62 C6 . .
HTO C7 C6 H71 .
HTO H73 C7 . .
HTO H72 C7 . .
HTO H71 C7 . 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
HTO O1 C1 single 1.432 0.020
HTO C1 C2 single 1.524 0.020
HTO H11 C1 single 1.092 0.020
HTO H12 C1 single 1.092 0.020
HTO HO1 O1 single 0.967 0.020
HTO O2 C2 single 1.432 0.020
HTO C2 C3 single 1.524 0.020
HTO H2 C2 single 1.099 0.020
HTO HO2 O2 single 0.967 0.020
HTO C3 O3 single 1.432 0.020
HTO C4 C3 single 1.524 0.020
HTO H3 C3 single 1.099 0.020
HTO HO3 O3 single 0.967 0.020
HTO C5 C4 single 1.524 0.020
HTO H41 C4 single 1.092 0.020
HTO H42 C4 single 1.092 0.020
HTO C6 C5 single 1.524 0.020
HTO H51 C5 single 1.092 0.020
HTO H52 C5 single 1.092 0.020
HTO C7 C6 single 1.513 0.020
HTO H61 C6 single 1.092 0.020
HTO H62 C6 single 1.092 0.020
HTO H71 C7 single 1.059 0.020
HTO H72 C7 single 1.059 0.020
HTO H73 C7 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
HTO HO3 O3 C3 109.470 3.000
HTO O3 C3 H3 109.470 3.000
HTO O3 C3 C2 109.470 3.000
HTO O3 C3 C4 109.470 3.000
HTO H3 C3 C2 108.340 3.000
HTO H3 C3 C4 108.340 3.000
HTO C2 C3 C4 111.000 3.000
HTO C3 C2 H2 108.340 3.000
HTO C3 C2 O2 109.470 3.000
HTO C3 C2 C1 111.000 3.000
HTO H2 C2 O2 109.470 3.000
HTO H2 C2 C1 108.340 3.000
HTO O2 C2 C1 109.470 3.000
HTO C2 O2 HO2 109.470 3.000
HTO C2 C1 H11 109.470 3.000
HTO C2 C1 H12 109.470 3.000
HTO C2 C1 O1 109.470 3.000
HTO H11 C1 H12 107.900 3.000
HTO H11 C1 O1 109.470 3.000
HTO H12 C1 O1 109.470 3.000
HTO C1 O1 HO1 109.470 3.000
HTO C3 C4 H41 109.470 3.000
HTO C3 C4 H42 109.470 3.000
HTO C3 C4 C5 111.000 3.000
HTO H41 C4 H42 107.900 3.000
HTO H41 C4 C5 109.470 3.000
HTO H42 C4 C5 109.470 3.000
HTO C4 C5 H51 109.470 3.000
HTO C4 C5 H52 109.470 3.000
HTO C4 C5 C6 111.000 3.000
HTO H51 C5 H52 107.900 3.000
HTO H51 C5 C6 109.470 3.000
HTO H52 C5 C6 109.470 3.000
HTO C5 C6 H61 109.470 3.000
HTO C5 C6 H62 109.470 3.000
HTO C5 C6 C7 111.000 3.000
HTO H61 C6 H62 107.900 3.000
HTO H61 C6 C7 109.470 3.000
HTO H62 C6 C7 109.470 3.000
HTO C6 C7 H73 109.470 3.000
HTO C6 C7 H72 109.470 3.000
HTO C6 C7 H71 109.470 3.000
HTO H73 C7 H72 109.470 3.000
HTO H73 C7 H71 109.470 3.000
HTO H72 C7 H71 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
HTO var_1 HO3 O3 C3 C4 60.063 20.000 1
HTO var_2 O3 C3 C2 C1 -60.013 20.000 3
HTO var_3 C3 C2 O2 HO2 -59.977 20.000 1
HTO var_4 C3 C2 C1 O1 179.974 20.000 3
HTO var_5 C2 C1 O1 HO1 -179.970 20.000 1
HTO var_6 O3 C3 C4 C5 59.966 20.000 3
HTO var_7 C3 C4 C5 C6 179.999 20.000 3
HTO var_8 C4 C5 C6 C7 180.000 20.000 3
HTO var_9 C5 C6 C7 H71 -179.974 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
HTO chir_01 C2 C1 O2 C3 negativ
HTO chir_02 C3 C2 O3 C4 positiv
# ------------------------------------------------------
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