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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
NTA NTA 'NITRILOTRIACETIC ACID ' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTA
#
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
NTA O5 O OC -0.500 0.000 0.000 0.000
NTA C3 C C 0.000 -0.588 -0.873 -0.675
NTA O4 O OC -0.500 0.022 -1.906 -1.031
NTA C2 C CH2 0.000 -2.031 -0.679 -1.062
NTA H21 H H 0.000 -2.608 -1.559 -0.769
NTA H22 H H 0.000 -2.102 -0.544 -2.144
NTA N1 N NT 0.000 -2.566 0.507 -0.383
NTA C6 C CH2 0.000 -3.787 0.893 -1.103
NTA H61 H H 0.000 -4.283 1.706 -0.568
NTA H62 H H 0.000 -4.459 0.035 -1.164
NTA C7 C C 0.000 -3.426 1.350 -2.492
NTA O9 O OC -0.500 -2.230 1.355 -2.858
NTA O8 O OC -0.500 -4.322 1.726 -3.280
NTA C10 C CH2 0.000 -2.986 0.073 0.956
NTA H101 H H 0.000 -2.174 -0.481 1.431
NTA H102 H H 0.000 -3.863 -0.572 0.870
NTA C11 C C 0.000 -3.328 1.279 1.791
NTA O12 O OC -0.500 -3.664 1.137 2.988
NTA O13 O OC -0.500 -3.274 2.423 1.289
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
NTA O5 n/a C3 START
NTA C3 O5 C2 .
NTA O4 C3 . .
NTA C2 C3 N1 .
NTA H21 C2 . .
NTA H22 C2 . .
NTA N1 C2 C10 .
NTA C6 N1 C7 .
NTA H61 C6 . .
NTA H62 C6 . .
NTA C7 C6 O8 .
NTA O9 C7 . .
NTA O8 C7 . .
NTA C10 N1 C11 .
NTA H101 C10 . .
NTA H102 C10 . .
NTA C11 C10 O13 .
NTA O12 C11 . .
NTA O13 C11 . 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
NTA C6 N1 single 1.469 0.020
NTA C10 N1 single 1.469 0.020
NTA N1 C2 single 1.469 0.020
NTA C7 C6 single 1.510 0.020
NTA H61 C6 single 1.092 0.020
NTA H62 C6 single 1.092 0.020
NTA C11 C10 single 1.510 0.020
NTA H101 C10 single 1.092 0.020
NTA H102 C10 single 1.092 0.020
NTA C2 C3 single 1.510 0.020
NTA H21 C2 single 1.092 0.020
NTA H22 C2 single 1.092 0.020
NTA O8 C7 deloc 1.250 0.020
NTA O9 C7 deloc 1.250 0.020
NTA O4 C3 deloc 1.250 0.020
NTA C3 O5 deloc 1.250 0.020
NTA O12 C11 deloc 1.250 0.020
NTA O13 C11 deloc 1.250 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
NTA O5 C3 O4 123.000 3.000
NTA O5 C3 C2 118.500 3.000
NTA O4 C3 C2 118.500 3.000
NTA C3 C2 H21 109.470 3.000
NTA C3 C2 H22 109.470 3.000
NTA C3 C2 N1 109.500 3.000
NTA H21 C2 H22 107.900 3.000
NTA H21 C2 N1 109.470 3.000
NTA H22 C2 N1 109.470 3.000
NTA C2 N1 C6 109.470 3.000
NTA C2 N1 C10 109.470 3.000
NTA C6 N1 C10 109.470 3.000
NTA N1 C6 H61 109.470 3.000
NTA N1 C6 H62 109.470 3.000
NTA N1 C6 C7 109.500 3.000
NTA H61 C6 H62 107.900 3.000
NTA H61 C6 C7 109.470 3.000
NTA H62 C6 C7 109.470 3.000
NTA C6 C7 O9 118.500 3.000
NTA C6 C7 O8 118.500 3.000
NTA O9 C7 O8 123.000 3.000
NTA N1 C10 H101 109.470 3.000
NTA N1 C10 H102 109.470 3.000
NTA N1 C10 C11 109.500 3.000
NTA H101 C10 H102 107.900 3.000
NTA H101 C10 C11 109.470 3.000
NTA H102 C10 C11 109.470 3.000
NTA C10 C11 O12 118.500 3.000
NTA C10 C11 O13 118.500 3.000
NTA O12 C11 O13 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
NTA var_1 O5 C3 C2 N1 -7.599 20.000 3
NTA var_2 C3 C2 N1 C10 -84.033 20.000 1
NTA var_3 C2 N1 C6 C7 -66.187 20.000 1
NTA var_4 N1 C6 C7 O8 -179.977 20.000 3
NTA var_5 C2 N1 C10 C11 170.487 20.000 1
NTA var_6 N1 C10 C11 O13 2.546 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
NTA chir_01 N1 C6 C10 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
NTA plan-1 C7 0.020
NTA plan-1 C6 0.020
NTA plan-1 O8 0.020
NTA plan-1 O9 0.020
NTA plan-2 C3 0.020
NTA plan-2 C2 0.020
NTA plan-2 O4 0.020
NTA plan-2 O5 0.020
NTA plan-3 C11 0.020
NTA plan-3 C10 0.020
NTA plan-3 O12 0.020
NTA plan-3 O13 0.020
# ------------------------------------------------------
|
