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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
211 211 '2,2',2''-NITRILOTRIETHANOL ' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_211
#
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
211 O3 O OH1 0.000 0.000 0.000 0.000
211 HO3 H H 0.000 0.798 0.269 0.476
211 C6 C CH2 0.000 -0.808 1.149 -0.262
211 H61 H H 0.000 -0.242 1.860 -0.868
211 H62 H H 0.000 -1.087 1.620 0.683
211 C5 C CH2 0.000 -2.071 0.725 -1.015
211 H51 H H 0.000 -1.789 0.174 -1.914
211 H52 H H 0.000 -2.641 1.613 -1.297
211 N1 N NT 0.000 -2.892 -0.132 -0.149
211 C3 C CH2 0.000 -3.961 -0.683 -0.993
211 H31 H H 0.000 -3.525 -1.114 -1.897
211 H32 H H 0.000 -4.654 0.114 -1.268
211 C4 C CH2 0.000 -4.711 -1.769 -0.219
211 H41 H H 0.000 -3.996 -2.502 0.163
211 H42 H H 0.000 -5.418 -2.267 -0.886
211 O2 O OH1 0.000 -5.417 -1.176 0.872
211 HO2 H H 0.000 -5.892 -1.863 1.359
211 C1 C CH2 0.000 -3.540 0.754 0.828
211 H11 H H 0.000 -2.777 1.298 1.387
211 H12 H H 0.000 -4.139 0.156 1.518
211 C2 C CH2 0.000 -4.444 1.748 0.095
211 H21 H H 0.000 -3.976 2.037 -0.849
211 H22 H H 0.000 -4.587 2.635 0.715
211 O1 O OH1 0.000 -5.709 1.137 -0.166
211 HO1 H H 0.000 -6.306 1.789 -0.557
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
211 O3 n/a C6 START
211 HO3 O3 . .
211 C6 O3 C5 .
211 H61 C6 . .
211 H62 C6 . .
211 C5 C6 N1 .
211 H51 C5 . .
211 H52 C5 . .
211 N1 C5 C1 .
211 C3 N1 C4 .
211 H31 C3 . .
211 H32 C3 . .
211 C4 C3 O2 .
211 H41 C4 . .
211 H42 C4 . .
211 O2 C4 HO2 .
211 HO2 O2 . .
211 C1 N1 C2 .
211 H11 C1 . .
211 H12 C1 . .
211 C2 C1 O1 .
211 H21 C2 . .
211 H22 C2 . .
211 O1 C2 HO1 .
211 HO1 O1 . 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
211 O1 C2 single 1.432 0.020
211 HO1 O1 single 0.967 0.020
211 O2 C4 single 1.432 0.020
211 HO2 O2 single 0.967 0.020
211 C2 C1 single 1.524 0.020
211 C1 N1 single 1.469 0.020
211 H11 C1 single 1.092 0.020
211 H12 C1 single 1.092 0.020
211 H21 C2 single 1.092 0.020
211 H22 C2 single 1.092 0.020
211 C6 O3 single 1.432 0.020
211 HO3 O3 single 0.967 0.020
211 C4 C3 single 1.524 0.020
211 C3 N1 single 1.469 0.020
211 H31 C3 single 1.092 0.020
211 H32 C3 single 1.092 0.020
211 H41 C4 single 1.092 0.020
211 H42 C4 single 1.092 0.020
211 C5 C6 single 1.524 0.020
211 N1 C5 single 1.469 0.020
211 H51 C5 single 1.092 0.020
211 H52 C5 single 1.092 0.020
211 H61 C6 single 1.092 0.020
211 H62 C6 single 1.092 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
211 HO3 O3 C6 109.470 3.000
211 O3 C6 H61 109.470 3.000
211 O3 C6 H62 109.470 3.000
211 O3 C6 C5 109.470 3.000
211 H61 C6 H62 107.900 3.000
211 H61 C6 C5 109.470 3.000
211 H62 C6 C5 109.470 3.000
211 C6 C5 H51 109.470 3.000
211 C6 C5 H52 109.470 3.000
211 C6 C5 N1 109.470 3.000
211 H51 C5 H52 107.900 3.000
211 H51 C5 N1 109.470 3.000
211 H52 C5 N1 109.470 3.000
211 C5 N1 C3 109.470 3.000
211 C5 N1 C1 109.470 3.000
211 C3 N1 C1 109.470 3.000
211 N1 C3 H31 109.470 3.000
211 N1 C3 H32 109.470 3.000
211 N1 C3 C4 109.470 3.000
211 H31 C3 H32 107.900 3.000
211 H31 C3 C4 109.470 3.000
211 H32 C3 C4 109.470 3.000
211 C3 C4 H41 109.470 3.000
211 C3 C4 H42 109.470 3.000
211 C3 C4 O2 109.470 3.000
211 H41 C4 H42 107.900 3.000
211 H41 C4 O2 109.470 3.000
211 H42 C4 O2 109.470 3.000
211 C4 O2 HO2 109.470 3.000
211 N1 C1 H11 109.470 3.000
211 N1 C1 H12 109.470 3.000
211 N1 C1 C2 109.470 3.000
211 H11 C1 H12 107.900 3.000
211 H11 C1 C2 109.470 3.000
211 H12 C1 C2 109.470 3.000
211 C1 C2 H21 109.470 3.000
211 C1 C2 H22 109.470 3.000
211 C1 C2 O1 109.470 3.000
211 H21 C2 H22 107.900 3.000
211 H21 C2 O1 109.470 3.000
211 H22 C2 O1 109.470 3.000
211 C2 O1 HO1 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
211 var_1 HO3 O3 C6 C5 179.998 20.000 1
211 var_2 O3 C6 C5 N1 65.216 20.000 3
211 var_3 C6 C5 N1 C1 75.546 20.000 1
211 var_4 C5 N1 C3 C4 170.378 20.000 1
211 var_5 N1 C3 C4 O2 67.138 20.000 3
211 var_6 C3 C4 O2 HO2 179.945 20.000 1
211 var_7 C5 N1 C1 C2 61.810 20.000 1
211 var_8 N1 C1 C2 O1 83.601 20.000 3
211 var_9 C1 C2 O1 HO1 174.959 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
211 chir_01 N1 C1 C3 C5 negativ
# ------------------------------------------------------
|
