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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
H1D H1D '"(2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDRO' non-polymer 32 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H1D
#
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
H1D O2 O O 0.000 0.000 0.000 0.000
H1D C2 C C 0.000 -0.932 -0.552 -0.546
H1D N1 N NH1 0.000 -0.851 -1.860 -0.858
H1D HN1 H H 0.000 -1.626 -2.320 -1.313
H1D O1 O OH1 0.000 0.322 -2.590 -0.548
H1D HO1 H H 0.000 0.388 -3.533 -0.771
H1D C3 C CH1 0.000 -2.180 0.226 -0.875
H1D H3 H H 0.000 -2.401 0.126 -1.947
H1D O3 O OH1 0.000 -1.981 1.605 -0.556
H1D HO3 H H 0.000 -1.786 1.692 0.387
H1D C4 C CH1 0.000 -3.352 -0.322 -0.059
H1D H4 H H 0.000 -3.131 -0.223 1.013
H1D O4 O OH1 0.000 -3.552 -1.701 -0.378
H1D HO4 H H 0.000 -3.747 -1.788 -1.321
H1D C5 C CH2 0.000 -4.620 0.466 -0.393
H1D H51 H H 0.000 -4.888 0.296 -1.438
H1D H52 H H 0.000 -4.437 1.531 -0.235
H1D SD S S2 0.000 -5.975 -0.084 0.679
H1D CG C CH2 0.000 -7.308 0.990 0.078
H1D HG1 H H 0.000 -7.476 0.801 -0.984
H1D HG2 H H 0.000 -7.025 2.035 0.220
H1D CB C CH2 0.000 -8.591 0.697 0.860
H1D HB1 H H 0.000 -8.420 0.886 1.922
H1D HB2 H H 0.000 -8.872 -0.349 0.718
H1D CA C CH1 0.000 -9.716 1.602 0.353
H1D HA H H 0.000 -9.826 1.476 -0.733
H1D N N NH2 0.000 -9.389 3.003 0.652
H1D HN2 H H 0.000 -9.300 3.679 -0.098
H1D HN1A H H 0.000 -9.250 3.302 1.610
H1D C C C 0.000 -11.006 1.230 1.035
H1D O O OC -0.500 -11.663 0.243 0.635
H1D OXT O OC -0.500 -11.421 1.908 2.001
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
H1D O2 n/a C2 START
H1D C2 O2 C3 .
H1D N1 C2 O1 .
H1D HN1 N1 . .
H1D O1 N1 HO1 .
H1D HO1 O1 . .
H1D C3 C2 C4 .
H1D H3 C3 . .
H1D O3 C3 HO3 .
H1D HO3 O3 . .
H1D C4 C3 C5 .
H1D H4 C4 . .
H1D O4 C4 HO4 .
H1D HO4 O4 . .
H1D C5 C4 SD .
H1D H51 C5 . .
H1D H52 C5 . .
H1D SD C5 CG .
H1D CG SD CB .
H1D HG1 CG . .
H1D HG2 CG . .
H1D CB CG CA .
H1D HB1 CB . .
H1D HB2 CB . .
H1D CA CB C .
H1D HA CA . .
H1D N CA HN1A .
H1D HN2 N . .
H1D HN1A N . .
H1D C CA OXT .
H1D O C . .
H1D OXT C . 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
H1D O C deloc 1.250 0.020
H1D OXT C deloc 1.250 0.020
H1D C CA single 1.500 0.020
H1D N CA single 1.450 0.020
H1D CA CB single 1.524 0.020
H1D HA CA single 1.099 0.020
H1D HN1A N single 1.010 0.020
H1D HN2 N single 1.010 0.020
H1D CB CG single 1.524 0.020
H1D HB1 CB single 1.092 0.020
H1D HB2 CB single 1.092 0.020
H1D CG SD single 1.762 0.020
H1D HG1 CG single 1.092 0.020
H1D HG2 CG single 1.092 0.020
H1D SD C5 single 1.762 0.020
H1D C5 C4 single 1.524 0.020
H1D H51 C5 single 1.092 0.020
H1D H52 C5 single 1.092 0.020
H1D O4 C4 single 1.432 0.020
H1D C4 C3 single 1.524 0.020
H1D H4 C4 single 1.099 0.020
H1D HO4 O4 single 0.967 0.020
H1D O3 C3 single 1.432 0.020
H1D C3 C2 single 1.500 0.020
H1D H3 C3 single 1.099 0.020
H1D HO3 O3 single 0.967 0.020
H1D C2 O2 double 1.220 0.020
H1D N1 C2 single 1.330 0.020
H1D O1 N1 single 1.392 0.020
H1D HN1 N1 single 1.010 0.020
H1D HO1 O1 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
H1D O2 C2 N1 123.000 3.000
H1D O2 C2 C3 120.500 3.000
H1D N1 C2 C3 116.500 3.000
H1D C2 N1 HN1 120.000 3.000
H1D C2 N1 O1 120.000 3.000
H1D HN1 N1 O1 120.200 3.000
H1D N1 O1 HO1 120.000 3.000
H1D C2 C3 H3 108.810 3.000
H1D C2 C3 O3 109.470 3.000
H1D C2 C3 C4 109.470 3.000
H1D H3 C3 O3 109.470 3.000
H1D H3 C3 C4 108.340 3.000
H1D O3 C3 C4 109.470 3.000
H1D C3 O3 HO3 109.470 3.000
H1D C3 C4 H4 108.340 3.000
H1D C3 C4 O4 109.470 3.000
H1D C3 C4 C5 111.000 3.000
H1D H4 C4 O4 109.470 3.000
H1D H4 C4 C5 108.340 3.000
H1D O4 C4 C5 109.470 3.000
H1D C4 O4 HO4 109.470 3.000
H1D C4 C5 H51 109.470 3.000
H1D C4 C5 H52 109.470 3.000
H1D C4 C5 SD 109.500 3.000
H1D H51 C5 H52 107.900 3.000
H1D H51 C5 SD 109.500 3.000
H1D H52 C5 SD 109.500 3.000
H1D C5 SD CG 100.007 3.000
H1D SD CG HG1 109.500 3.000
H1D SD CG HG2 109.500 3.000
H1D SD CG CB 109.500 3.000
H1D HG1 CG HG2 107.900 3.000
H1D HG1 CG CB 109.470 3.000
H1D HG2 CG CB 109.470 3.000
H1D CG CB HB1 109.470 3.000
H1D CG CB HB2 109.470 3.000
H1D CG CB CA 111.000 3.000
H1D HB1 CB HB2 107.900 3.000
H1D HB1 CB CA 109.470 3.000
H1D HB2 CB CA 109.470 3.000
H1D CB CA HA 108.340 3.000
H1D CB CA N 109.470 3.000
H1D CB CA C 109.470 3.000
H1D HA CA N 109.470 3.000
H1D HA CA C 108.810 3.000
H1D N CA C 109.470 3.000
H1D CA N HN2 120.000 3.000
H1D CA N HN1A 120.000 3.000
H1D HN2 N HN1A 120.000 3.000
H1D CA C O 118.500 3.000
H1D CA C OXT 118.500 3.000
H1D O C OXT 123.000 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
H1D CONST_1 O2 C2 N1 O1 0.000 0.000 0
H1D var_1 C2 N1 O1 HO1 -179.994 20.000 1
H1D var_2 O2 C2 C3 C4 -115.026 20.000 3
H1D var_3 C2 C3 O3 HO3 -59.966 20.000 1
H1D var_4 C2 C3 C4 C5 -179.978 20.000 3
H1D var_5 C3 C4 O4 HO4 -60.020 20.000 1
H1D var_6 C3 C4 C5 SD -175.010 20.000 3
H1D var_7 C4 C5 SD CG 179.961 20.000 1
H1D var_8 C5 SD CG CB 179.999 20.000 1
H1D var_9 SD CG CB CA -179.976 20.000 3
H1D var_10 CG CB CA C 174.976 20.000 3
H1D var_11 CB CA N HN1A -60.000 20.000 1
H1D var_12 CB CA C OXT 100.025 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
H1D chir_01 CA C N CB negativ
H1D chir_02 C4 C5 O4 C3 negativ
H1D chir_03 C3 C4 O3 C2 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
H1D plan-1 C 0.020
H1D plan-1 O 0.020
H1D plan-1 OXT 0.020
H1D plan-1 CA 0.020
H1D plan-2 N 0.020
H1D plan-2 CA 0.020
H1D plan-2 HN1A 0.020
H1D plan-2 HN2 0.020
H1D plan-3 C2 0.020
H1D plan-3 C3 0.020
H1D plan-3 O2 0.020
H1D plan-3 N1 0.020
H1D plan-3 HN1 0.020
H1D plan-4 N1 0.020
H1D plan-4 C2 0.020
H1D plan-4 O1 0.020
H1D plan-4 HN1 0.020
# ------------------------------------------------------
|
