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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
NDH NDH '(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYD' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDH
#
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
NDH OH1 O OH1 0.000 0.000 0.000 0.000
NDH HH1 H H 0.000 0.706 0.615 0.240
NDH C2 C CH1 0.000 -1.123 0.207 0.859
NDH H2 H H 0.000 -0.819 0.032 1.901
NDH C3 C C1 0.000 -1.602 1.624 0.714
NDH H3 H H 0.000 -1.261 2.372 1.410
NDH C4 C C1 0.000 -2.438 1.968 -0.256
NDH H4 H H 0.000 -2.768 2.988 -0.352
NDH C4A C CR6 0.000 -2.913 0.938 -1.204
NDH C5 C CR16 0.000 -3.454 1.296 -2.436
NDH H5 H H 0.000 -3.533 2.340 -2.714
NDH C6 C CR16 0.000 -3.889 0.312 -3.302
NDH H6 H H 0.000 -4.310 0.585 -4.262
NDH C7 C CR16 0.000 -3.788 -1.021 -2.946
NDH H7 H H 0.000 -4.131 -1.788 -3.631
NDH C8 C CR16 0.000 -3.252 -1.382 -1.722
NDH H8 H H 0.000 -3.177 -2.427 -1.450
NDH C8A C CR6 0.000 -2.815 -0.408 -0.850
NDH C1 C CH1 0.000 -2.229 -0.778 0.487
NDH H1 H H 0.000 -3.017 -0.748 1.252
NDH OH2 O OH1 0.000 -1.684 -2.098 0.417
NDH HH2 H H 0.000 -1.308 -2.336 1.275
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
NDH OH1 n/a C2 START
NDH HH1 OH1 . .
NDH C2 OH1 C3 .
NDH H2 C2 . .
NDH C3 C2 C4 .
NDH H3 C3 . .
NDH C4 C3 C4A .
NDH H4 C4 . .
NDH C4A C4 C5 .
NDH C5 C4A C6 .
NDH H5 C5 . .
NDH C6 C5 C7 .
NDH H6 C6 . .
NDH C7 C6 C8 .
NDH H7 C7 . .
NDH C8 C7 C8A .
NDH H8 C8 . .
NDH C8A C8 C1 .
NDH C1 C8A OH2 .
NDH H1 C1 . .
NDH OH2 C1 HH2 .
NDH HH2 OH2 . END
NDH C1 C2 . ADD
NDH C4A C8A . 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
NDH OH2 C1 single 1.432 0.020
NDH HH2 OH2 single 0.967 0.020
NDH C1 C2 single 1.524 0.020
NDH C1 C8A single 1.480 0.020
NDH H1 C1 single 1.099 0.020
NDH C2 OH1 single 1.432 0.020
NDH C3 C2 single 1.510 0.020
NDH H2 C2 single 1.099 0.020
NDH HH1 OH1 single 0.967 0.020
NDH C4 C3 double 1.330 0.020
NDH H3 C3 single 1.077 0.020
NDH C4A C4 single 1.480 0.020
NDH H4 C4 single 1.077 0.020
NDH C4A C8A double 1.487 0.020
NDH C5 C4A single 1.390 0.020
NDH C8A C8 single 1.390 0.020
NDH C8 C7 double 1.390 0.020
NDH H8 C8 single 1.083 0.020
NDH C6 C5 double 1.390 0.020
NDH H5 C5 single 1.083 0.020
NDH C7 C6 single 1.390 0.020
NDH H6 C6 single 1.083 0.020
NDH H7 C7 single 1.083 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
NDH HH1 OH1 C2 109.470 3.000
NDH OH1 C2 H2 109.470 3.000
NDH OH1 C2 C3 109.470 3.000
NDH OH1 C2 C1 109.470 3.000
NDH H2 C2 C3 108.810 3.000
NDH H2 C2 C1 108.340 3.000
NDH C3 C2 C1 109.470 3.000
NDH C2 C3 H3 120.000 3.000
NDH C2 C3 C4 120.000 3.000
NDH H3 C3 C4 120.000 3.000
NDH C3 C4 H4 120.000 3.000
NDH C3 C4 C4A 120.000 3.000
NDH H4 C4 C4A 120.000 3.000
NDH C4 C4A C5 120.000 3.000
NDH C4 C4A C8A 120.000 3.000
NDH C5 C4A C8A 120.000 3.000
NDH C4A C5 H5 120.000 3.000
NDH C4A C5 C6 120.000 3.000
NDH H5 C5 C6 120.000 3.000
NDH C5 C6 H6 120.000 3.000
NDH C5 C6 C7 120.000 3.000
NDH H6 C6 C7 120.000 3.000
NDH C6 C7 H7 120.000 3.000
NDH C6 C7 C8 120.000 3.000
NDH H7 C7 C8 120.000 3.000
NDH C7 C8 H8 120.000 3.000
NDH C7 C8 C8A 120.000 3.000
NDH H8 C8 C8A 120.000 3.000
NDH C8 C8A C1 120.000 3.000
NDH C8 C8A C4A 120.000 3.000
NDH C1 C8A C4A 120.000 3.000
NDH C8A C1 H1 109.470 3.000
NDH C8A C1 OH2 109.470 3.000
NDH C8A C1 C2 109.470 3.000
NDH H1 C1 OH2 109.470 3.000
NDH H1 C1 C2 108.340 3.000
NDH OH2 C1 C2 109.470 3.000
NDH C1 OH2 HH2 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
NDH var_1 HH1 OH1 C2 C3 59.444 20.000 1
NDH var_2 OH1 C2 C3 C4 90.000 20.000 1
NDH var_3 C2 C3 C4 C4A 0.000 20.000 1
NDH var_4 C3 C4 C4A C5 -150.000 20.000 1
NDH CONST_1 C4 C4A C8A C8 180.000 0.000 0
NDH CONST_2 C4 C4A C5 C6 180.000 0.000 0
NDH CONST_3 C4A C5 C6 C7 0.000 0.000 0
NDH CONST_4 C5 C6 C7 C8 0.000 0.000 0
NDH CONST_5 C6 C7 C8 C8A 0.000 0.000 0
NDH CONST_6 C7 C8 C8A C1 180.000 0.000 0
NDH var_5 C8 C8A C1 OH2 30.000 20.000 1
NDH var_6 C8A C1 C2 OH1 -60.000 20.000 3
NDH var_7 C8A C1 OH2 HH2 -179.975 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
NDH chir_01 C1 OH2 C2 C8A negativ
NDH chir_02 C2 C1 OH1 C3 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
NDH plan-1 C3 0.020
NDH plan-1 C2 0.020
NDH plan-1 C4 0.020
NDH plan-1 H3 0.020
NDH plan-1 H4 0.020
NDH plan-2 C4 0.020
NDH plan-2 C3 0.020
NDH plan-2 C4A 0.020
NDH plan-2 H4 0.020
NDH plan-2 H3 0.020
NDH plan-3 C4A 0.020
NDH plan-3 C4 0.020
NDH plan-3 C8A 0.020
NDH plan-3 C5 0.020
NDH plan-3 C8 0.020
NDH plan-3 C6 0.020
NDH plan-3 C7 0.020
NDH plan-3 C1 0.020
NDH plan-3 H8 0.020
NDH plan-3 H5 0.020
NDH plan-3 H6 0.020
NDH plan-3 H7 0.020
NDH plan-3 H4 0.020
# ------------------------------------------------------
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