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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
INS INS '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INS
#
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
INS O6 O OH1 0.000 0.000 0.000 0.000
INS HO6 H H 0.000 0.287 0.798 -0.464
INS C6 C CH1 0.000 -1.374 -0.254 -0.296
INS H6 H H 0.000 -1.495 -0.398 -1.379
INS C1 C CH1 0.000 -1.830 -1.516 0.438
INS H1 H H 0.000 -1.710 -1.372 1.521
INS O1 O OH1 0.000 -1.037 -2.627 0.014
INS HO1 H H 0.000 -0.108 -2.454 0.215
INS C5 C CH1 0.000 -2.223 0.936 0.158
INS H5 H H 0.000 -2.103 1.079 1.241
INS O5 O OH1 0.000 -1.797 2.115 -0.528
INS HO5 H H 0.000 -0.867 2.285 -0.327
INS C4 C CH1 0.000 -3.695 0.663 -0.160
INS H4 H H 0.000 -3.815 0.520 -1.243
INS O4 O OH1 0.000 -4.487 1.774 0.265
INS HO4 H H 0.000 -4.199 2.571 -0.200
INS C3 C CH1 0.000 -4.150 -0.599 0.575
INS H3 H H 0.000 -4.029 -0.456 1.658
INS O3 O OH1 0.000 -5.524 -0.854 0.279
INS HO3 H H 0.000 -6.059 -0.102 0.566
INS C2 C CH1 0.000 -3.302 -1.788 0.120
INS H2 H H 0.000 -3.629 -2.695 0.648
INS O2 O OH1 0.000 -3.458 -1.974 -1.287
INS HO2 H H 0.000 -4.388 -2.146 -1.487
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
INS O6 n/a C6 START
INS HO6 O6 . .
INS C6 O6 C5 .
INS H6 C6 . .
INS C1 C6 O1 .
INS H1 C1 . .
INS O1 C1 HO1 .
INS HO1 O1 . .
INS C5 C6 C4 .
INS H5 C5 . .
INS O5 C5 HO5 .
INS HO5 O5 . .
INS C4 C5 C3 .
INS H4 C4 . .
INS O4 C4 HO4 .
INS HO4 O4 . .
INS C3 C4 C2 .
INS H3 C3 . .
INS O3 C3 HO3 .
INS HO3 O3 . .
INS C2 C3 O2 .
INS H2 C2 . .
INS O2 C2 HO2 .
INS HO2 O2 . END
INS C1 C2 . 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
INS C1 C2 single 1.524 0.020
INS C1 C6 single 1.524 0.020
INS O1 C1 single 1.432 0.020
INS H1 C1 single 1.099 0.020
INS C2 C3 single 1.524 0.020
INS O2 C2 single 1.432 0.020
INS H2 C2 single 1.099 0.020
INS C3 C4 single 1.524 0.020
INS O3 C3 single 1.432 0.020
INS H3 C3 single 1.099 0.020
INS C4 C5 single 1.524 0.020
INS O4 C4 single 1.432 0.020
INS H4 C4 single 1.099 0.020
INS C5 C6 single 1.524 0.020
INS O5 C5 single 1.432 0.020
INS H5 C5 single 1.099 0.020
INS C6 O6 single 1.432 0.020
INS H6 C6 single 1.099 0.020
INS HO1 O1 single 0.967 0.020
INS HO2 O2 single 0.967 0.020
INS HO3 O3 single 0.967 0.020
INS HO4 O4 single 0.967 0.020
INS HO5 O5 single 0.967 0.020
INS HO6 O6 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
INS HO6 O6 C6 109.470 3.000
INS O6 C6 H6 109.470 3.000
INS O6 C6 C1 109.470 3.000
INS O6 C6 C5 109.470 3.000
INS H6 C6 C1 108.340 3.000
INS H6 C6 C5 108.340 3.000
INS C1 C6 C5 111.000 3.000
INS C6 C1 H1 108.340 3.000
INS C6 C1 O1 109.470 3.000
INS C6 C1 C2 111.000 3.000
INS H1 C1 O1 109.470 3.000
INS H1 C1 C2 108.340 3.000
INS O1 C1 C2 109.470 3.000
INS C1 O1 HO1 109.470 3.000
INS C6 C5 H5 108.340 3.000
INS C6 C5 O5 109.470 3.000
INS C6 C5 C4 111.000 3.000
INS H5 C5 O5 109.470 3.000
INS H5 C5 C4 108.340 3.000
INS O5 C5 C4 109.470 3.000
INS C5 O5 HO5 109.470 3.000
INS C5 C4 H4 108.340 3.000
INS C5 C4 O4 109.470 3.000
INS C5 C4 C3 111.000 3.000
INS H4 C4 O4 109.470 3.000
INS H4 C4 C3 108.340 3.000
INS O4 C4 C3 109.470 3.000
INS C4 O4 HO4 109.470 3.000
INS C4 C3 H3 108.340 3.000
INS C4 C3 O3 109.470 3.000
INS C4 C3 C2 111.000 3.000
INS H3 C3 O3 109.470 3.000
INS H3 C3 C2 108.340 3.000
INS O3 C3 C2 109.470 3.000
INS C3 O3 HO3 109.470 3.000
INS C3 C2 H2 108.340 3.000
INS C3 C2 O2 109.470 3.000
INS C3 C2 C1 111.000 3.000
INS H2 C2 O2 109.470 3.000
INS H2 C2 C1 108.340 3.000
INS O2 C2 C1 109.470 3.000
INS C2 O2 HO2 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
INS var_1 HO6 O6 C6 C5 -59.920 20.000 1
INS var_2 O6 C6 C1 O1 -60.000 20.000 3
INS var_3 C6 C1 C2 C3 -60.000 20.000 3
INS var_4 C6 C1 O1 HO1 59.916 20.000 1
INS var_5 O6 C6 C5 C4 180.000 20.000 3
INS var_6 C6 C5 O5 HO5 -59.938 20.000 1
INS var_7 C6 C5 C4 C3 60.000 20.000 3
INS var_8 C5 C4 O4 HO4 59.970 20.000 1
INS var_9 C5 C4 C3 C2 -60.000 20.000 3
INS var_10 C4 C3 O3 HO3 -59.932 20.000 1
INS var_11 C4 C3 C2 O2 -60.000 20.000 3
INS var_12 C3 C2 O2 HO2 -60.034 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
INS chir_01 C1 C2 C6 O1 positiv
INS chir_02 C2 C1 C3 O2 negativ
INS chir_03 C3 C2 C4 O3 negativ
INS chir_04 C4 C3 C5 O4 positiv
INS chir_05 C5 C4 C6 O5 negativ
INS chir_06 C6 C1 C5 O6 negativ
# ------------------------------------------------------
|
