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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
2A1 2A1 '(2S)-2-aminopropan-1-ol ' non-polymer 14 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2A1
#
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
2A1 O1 O OH1 0.000 0.000 0.000 0.000
2A1 HO1 H H 0.000 0.590 0.101 0.759
2A1 C1 C CH2 0.000 -1.356 0.139 0.431
2A1 H1 H H 0.000 -1.497 1.127 0.874
2A1 H1A H H 0.000 -1.582 -0.628 1.174
2A1 C2 C CH1 0.000 -2.291 -0.021 -0.770
2A1 H2 H H 0.000 -3.335 -0.004 -0.426
2A1 C3 C CH3 0.000 -2.005 -1.353 -1.464
2A1 H3B H H 0.000 -2.165 -2.149 -0.784
2A1 H3A H H 0.000 -2.652 -1.466 -2.295
2A1 H3 H H 0.000 -0.999 -1.371 -1.796
2A1 N1 N NH2 0.000 -2.069 1.082 -1.714
2A1 HN1A H H 0.000 -1.378 1.795 -1.513
2A1 HN1 H H 0.000 -2.605 1.137 -2.572
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
2A1 O1 n/a C1 START
2A1 HO1 O1 . .
2A1 C1 O1 C2 .
2A1 H1 C1 . .
2A1 H1A C1 . .
2A1 C2 C1 N1 .
2A1 H2 C2 . .
2A1 C3 C2 H3 .
2A1 H3B C3 . .
2A1 H3A C3 . .
2A1 H3 C3 . .
2A1 N1 C2 HN1 .
2A1 HN1A N1 . .
2A1 HN1 N1 . 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
2A1 C1 O1 single 1.432 0.020
2A1 C2 C1 single 1.524 0.020
2A1 N1 C2 single 1.450 0.020
2A1 C3 C2 single 1.524 0.020
2A1 H1 C1 single 1.092 0.020
2A1 H1A C1 single 1.092 0.020
2A1 HN1 N1 single 1.010 0.020
2A1 HN1A N1 single 1.010 0.020
2A1 HO1 O1 single 0.967 0.020
2A1 H2 C2 single 1.099 0.020
2A1 H3 C3 single 1.059 0.020
2A1 H3A C3 single 1.059 0.020
2A1 H3B C3 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
2A1 HO1 O1 C1 109.470 3.000
2A1 O1 C1 H1 109.470 3.000
2A1 O1 C1 H1A 109.470 3.000
2A1 O1 C1 C2 109.470 3.000
2A1 H1 C1 H1A 107.900 3.000
2A1 H1 C1 C2 109.470 3.000
2A1 H1A C1 C2 109.470 3.000
2A1 C1 C2 H2 108.340 3.000
2A1 C1 C2 C3 111.000 3.000
2A1 C1 C2 N1 109.470 3.000
2A1 H2 C2 C3 108.340 3.000
2A1 H2 C2 N1 109.470 3.000
2A1 C3 C2 N1 109.470 3.000
2A1 C2 C3 H3B 109.470 3.000
2A1 C2 C3 H3A 109.470 3.000
2A1 C2 C3 H3 109.470 3.000
2A1 H3B C3 H3A 109.470 3.000
2A1 H3B C3 H3 109.470 3.000
2A1 H3A C3 H3 109.470 3.000
2A1 C2 N1 HN1A 120.000 3.000
2A1 C2 N1 HN1 120.000 3.000
2A1 HN1A N1 HN1 120.000 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
2A1 var_1 HO1 O1 C1 C2 -179.985 20.000 1
2A1 var_2 O1 C1 C2 N1 -65.034 20.000 3
2A1 var_3 C1 C2 C3 H3 -60.015 20.000 3
2A1 var_4 C1 C2 N1 HN1 180.000 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
2A1 chir_01 C2 C1 N1 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
2A1 plan-1 N1 0.020
2A1 plan-1 C2 0.000
2A1 plan-1 HN1 0.000
2A1 plan-1 HN1A 0.000
# ------------------------------------------------------
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