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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
DHS DHS '3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENE' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHS
#
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
DHS O5 O OC -0.500 0.000 0.000 0.000
DHS C7 C C 0.000 -0.882 -0.877 0.132
DHS O4 O OC -0.500 -0.555 -2.065 0.351
DHS C1 C C 0.000 -2.299 -0.513 0.030
DHS C2 C C1 0.000 -2.602 0.748 -0.202
DHS H2 H H 0.000 -1.794 1.454 -0.298
DHS C3 C CH1 0.000 -4.007 1.257 -0.338
DHS H3 H H 0.000 -4.234 1.420 -1.401
DHS N N NH2 0.000 -4.138 2.528 0.388
DHS HN2 H H 0.000 -4.805 2.618 1.145
DHS HN1 H H 0.000 -3.563 3.323 0.136
DHS C4 C CH1 0.000 -4.992 0.239 0.240
DHS H4 H H 0.000 -4.889 0.204 1.334
DHS O2 O OH1 0.000 -6.328 0.613 -0.106
DHS HO2 H H 0.000 -6.526 1.482 0.269
DHS C5 C CH1 0.000 -4.674 -1.138 -0.354
DHS H5 H H 0.000 -4.623 -1.065 -1.449
DHS O3 O OH1 0.000 -5.688 -2.073 0.019
DHS HO3 H H 0.000 -5.473 -2.943 -0.345
DHS C6 C CH2 0.000 -3.323 -1.600 0.194
DHS H62 H H 0.000 -3.001 -2.490 -0.351
DHS H61 H H 0.000 -3.431 -1.843 1.254
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
DHS O5 n/a C7 START
DHS C7 O5 C1 .
DHS O4 C7 . .
DHS C1 C7 C2 .
DHS C2 C1 C3 .
DHS H2 C2 . .
DHS C3 C2 C4 .
DHS H3 C3 . .
DHS N C3 HN1 .
DHS HN2 N . .
DHS HN1 N . .
DHS C4 C3 C5 .
DHS H4 C4 . .
DHS O2 C4 HO2 .
DHS HO2 O2 . .
DHS C5 C4 C6 .
DHS H5 C5 . .
DHS O3 C5 HO3 .
DHS HO3 O3 . .
DHS C6 C5 H61 .
DHS H62 C6 . .
DHS H61 C6 . END
DHS C1 C6 . 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
DHS N C3 single 1.450 0.020
DHS HN1 N single 1.010 0.020
DHS HN2 N single 1.010 0.020
DHS C1 C6 single 1.510 0.020
DHS C1 C7 single 1.460 0.020
DHS C2 C1 double 1.340 0.020
DHS C4 C3 single 1.524 0.020
DHS C3 C2 single 1.510 0.020
DHS H3 C3 single 1.099 0.020
DHS C5 C4 single 1.524 0.020
DHS O2 C4 single 1.432 0.020
DHS H4 C4 single 1.099 0.020
DHS C6 C5 single 1.524 0.020
DHS O3 C5 single 1.432 0.020
DHS H5 C5 single 1.099 0.020
DHS H61 C6 single 1.092 0.020
DHS H62 C6 single 1.092 0.020
DHS O4 C7 deloc 1.250 0.020
DHS C7 O5 deloc 1.250 0.020
DHS H2 C2 single 1.077 0.020
DHS HO2 O2 single 0.967 0.020
DHS HO3 O3 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
DHS O5 C7 O4 123.000 3.000
DHS O5 C7 C1 120.000 3.000
DHS O4 C7 C1 120.000 3.000
DHS C7 C1 C2 120.000 3.000
DHS C7 C1 C6 120.000 3.000
DHS C2 C1 C6 120.000 3.000
DHS C1 C2 H2 120.000 3.000
DHS C1 C2 C3 120.500 3.000
DHS H2 C2 C3 120.000 3.000
DHS C2 C3 H3 108.810 3.000
DHS C2 C3 N 109.470 3.000
DHS C2 C3 C4 109.470 3.000
DHS H3 C3 N 109.470 3.000
DHS H3 C3 C4 108.340 3.000
DHS N C3 C4 109.470 3.000
DHS C3 N HN2 120.000 3.000
DHS C3 N HN1 120.000 3.000
DHS HN2 N HN1 120.000 3.000
DHS C3 C4 H4 108.340 3.000
DHS C3 C4 O2 109.470 3.000
DHS C3 C4 C5 111.000 3.000
DHS H4 C4 O2 109.470 3.000
DHS H4 C4 C5 108.340 3.000
DHS O2 C4 C5 109.470 3.000
DHS C4 O2 HO2 109.470 3.000
DHS C4 C5 H5 108.340 3.000
DHS C4 C5 O3 109.470 3.000
DHS C4 C5 C6 111.000 3.000
DHS H5 C5 O3 109.470 3.000
DHS H5 C5 C6 108.340 3.000
DHS O3 C5 C6 109.470 3.000
DHS C5 O3 HO3 109.470 3.000
DHS C5 C6 H62 109.470 3.000
DHS C5 C6 H61 109.470 3.000
DHS C5 C6 C1 109.470 3.000
DHS H62 C6 H61 107.900 3.000
DHS H62 C6 C1 109.470 3.000
DHS H61 C6 C1 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
DHS var_1 O5 C7 C1 C2 0.012 20.000 1
DHS var_2 C7 C1 C6 C5 -150.000 20.000 3
DHS var_3 C7 C1 C2 C3 180.000 20.000 1
DHS var_4 C1 C2 C3 C4 30.000 20.000 1
DHS var_5 C2 C3 N HN1 59.702 20.000 1
DHS var_6 C2 C3 C4 C5 -60.000 20.000 3
DHS var_7 C3 C4 O2 HO2 -60.987 20.000 1
DHS var_8 C3 C4 C5 C6 60.000 20.000 3
DHS var_9 C4 C5 O3 HO3 -179.025 20.000 1
DHS var_10 C4 C5 C6 C1 -60.000 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
DHS chir_01 C3 N C4 C2 positiv
DHS chir_02 C4 C3 C5 O2 positiv
DHS chir_03 C5 C4 C6 O3 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
DHS plan-1 N 0.020
DHS plan-1 C3 0.020
DHS plan-1 HN1 0.020
DHS plan-1 HN2 0.020
DHS plan-2 C1 0.020
DHS plan-2 C6 0.020
DHS plan-2 C7 0.020
DHS plan-2 C2 0.020
DHS plan-2 H2 0.020
DHS plan-3 C7 0.020
DHS plan-3 C1 0.020
DHS plan-3 O4 0.020
DHS plan-3 O5 0.020
DHS plan-4 C2 0.020
DHS plan-4 C1 0.020
DHS plan-4 C3 0.020
DHS plan-4 H2 0.020
# ------------------------------------------------------
|
