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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
9TA 9TA '1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ET' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9TA
#
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
9TA O10 O O 0.000 0.000 0.000 0.000
9TA C10 C CR6 0.000 -1.136 0.364 -0.229
9TA C12 C CR66 0.000 -2.284 -0.492 0.140
9TA C4 C CR16 0.000 -2.092 -1.825 0.486
9TA H4 H H 0.000 -1.094 -2.247 0.487
9TA C3 C CR16 0.000 -3.180 -2.611 0.828
9TA H3 H H 0.000 -3.029 -3.650 1.097
9TA C2 C CR16 0.000 -4.456 -2.081 0.827
9TA H2 H H 0.000 -5.298 -2.706 1.096
9TA C11 C CR66 0.000 -3.585 0.047 0.136
9TA C1 C CR16 0.000 -4.665 -0.755 0.486
9TA H1 H H 0.000 -5.667 -0.344 0.492
9TA C14 C CR66 0.000 -1.387 1.668 -0.881
9TA C5 C CR16 0.000 -0.352 2.363 -1.495
9TA H5 H H 0.000 0.650 1.952 -1.501
9TA C13 C CR66 0.000 -2.688 2.206 -0.889
9TA C9 C CR6 0.000 -3.788 1.466 -0.232
9TA O9 O O 0.000 -4.846 2.016 0.003
9TA C8 C CR16 0.000 -2.928 3.432 -1.499
9TA H8 H H 0.000 -3.926 3.851 -1.507
9TA C7 C CR16 0.000 -1.882 4.116 -2.097
9TA H7 H H 0.000 -2.065 5.074 -2.566
9TA C6 C CR16 0.000 -0.605 3.583 -2.099
9TA H6 H H 0.000 0.202 4.124 -2.577
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
9TA O10 n/a C10 START
9TA C10 O10 C14 .
9TA C12 C10 C11 .
9TA C4 C12 C3 .
9TA H4 C4 . .
9TA C3 C4 C2 .
9TA H3 C3 . .
9TA C2 C3 H2 .
9TA H2 C2 . .
9TA C11 C12 C1 .
9TA C1 C11 H1 .
9TA H1 C1 . .
9TA C14 C10 C13 .
9TA C5 C14 H5 .
9TA H5 C5 . .
9TA C13 C14 C8 .
9TA C9 C13 O9 .
9TA O9 C9 . .
9TA C8 C13 C7 .
9TA H8 C8 . .
9TA C7 C8 C6 .
9TA H7 C7 . .
9TA C6 C7 H6 .
9TA H6 C6 . END
9TA C1 C2 . ADD
9TA C5 C6 . ADD
9TA C9 C11 . 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
9TA C1 C11 double 1.390 0.020
9TA C1 C2 single 1.390 0.020
9TA H1 C1 single 1.083 0.020
9TA C2 C3 double 1.390 0.020
9TA H2 C2 single 1.083 0.020
9TA C3 C4 single 1.390 0.020
9TA H3 C3 single 1.083 0.020
9TA C4 C12 double 1.390 0.020
9TA H4 C4 single 1.083 0.020
9TA C5 C6 double 1.390 0.020
9TA C5 C14 single 1.390 0.020
9TA H5 C5 single 1.083 0.020
9TA C6 C7 single 1.390 0.020
9TA H6 C6 single 1.083 0.020
9TA C7 C8 double 1.390 0.020
9TA H7 C7 single 1.083 0.020
9TA C8 C13 single 1.390 0.020
9TA H8 C8 single 1.083 0.020
9TA C9 C13 single 1.490 0.020
9TA O9 C9 double 1.250 0.020
9TA C9 C11 single 1.490 0.020
9TA C14 C10 single 1.490 0.020
9TA C10 O10 double 1.250 0.020
9TA C12 C10 single 1.490 0.020
9TA C11 C12 single 1.490 0.020
9TA C13 C14 double 1.490 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
9TA O10 C10 C12 120.000 3.000
9TA O10 C10 C14 120.000 3.000
9TA C12 C10 C14 120.000 3.000
9TA C10 C12 C4 120.000 3.000
9TA C10 C12 C11 120.000 3.000
9TA C4 C12 C11 120.000 3.000
9TA C12 C4 H4 120.000 3.000
9TA C12 C4 C3 120.000 3.000
9TA H4 C4 C3 120.000 3.000
9TA C4 C3 H3 120.000 3.000
9TA C4 C3 C2 120.000 3.000
9TA H3 C3 C2 120.000 3.000
9TA C3 C2 H2 120.000 3.000
9TA C3 C2 C1 120.000 3.000
9TA H2 C2 C1 120.000 3.000
9TA C12 C11 C1 120.000 3.000
9TA C12 C11 C9 120.000 3.000
9TA C1 C11 C9 120.000 3.000
9TA C11 C1 H1 120.000 3.000
9TA C11 C1 C2 120.000 3.000
9TA H1 C1 C2 120.000 3.000
9TA C10 C14 C5 120.000 3.000
9TA C10 C14 C13 120.000 3.000
9TA C5 C14 C13 120.000 3.000
9TA C14 C5 H5 120.000 3.000
9TA C14 C5 C6 120.000 3.000
9TA H5 C5 C6 120.000 3.000
9TA C14 C13 C9 120.000 3.000
9TA C14 C13 C8 120.000 3.000
9TA C9 C13 C8 120.000 3.000
9TA C13 C9 O9 120.000 3.000
9TA C13 C9 C11 120.000 3.000
9TA O9 C9 C11 120.000 3.000
9TA C13 C8 H8 120.000 3.000
9TA C13 C8 C7 120.000 3.000
9TA H8 C8 C7 120.000 3.000
9TA C8 C7 H7 120.000 3.000
9TA C8 C7 C6 120.000 3.000
9TA H7 C7 C6 120.000 3.000
9TA C7 C6 H6 120.000 3.000
9TA C7 C6 C5 120.000 3.000
9TA H6 C6 C5 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
9TA CONST_1 O10 C10 C12 C11 180.000 0.000 0
9TA CONST_2 C10 C12 C4 C3 180.000 0.000 0
9TA CONST_3 C12 C4 C3 C2 0.000 0.000 0
9TA CONST_4 C4 C3 C2 C1 0.000 0.000 0
9TA CONST_5 C10 C12 C11 C1 180.000 0.000 0
9TA CONST_6 C12 C11 C1 C2 0.000 0.000 0
9TA CONST_7 C11 C1 C2 C3 0.000 0.000 0
9TA CONST_8 O10 C10 C14 C13 180.000 0.000 0
9TA CONST_9 C10 C14 C5 C6 180.000 0.000 0
9TA CONST_10 C14 C5 C6 C7 0.000 0.000 0
9TA CONST_11 C10 C14 C13 C8 180.000 0.000 0
9TA CONST_12 C14 C13 C9 O9 180.000 0.000 0
9TA CONST_13 C13 C9 C11 C12 0.000 0.000 0
9TA CONST_14 C14 C13 C8 C7 0.000 0.000 0
9TA CONST_15 C13 C8 C7 C6 0.000 0.000 0
9TA CONST_16 C8 C7 C6 C5 0.000 0.000 0
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
9TA plan-1 C1 0.020
9TA plan-1 C2 0.020
9TA plan-1 C11 0.020
9TA plan-1 H1 0.020
9TA plan-1 C3 0.020
9TA plan-1 C4 0.020
9TA plan-1 H2 0.020
9TA plan-1 H3 0.020
9TA plan-1 C12 0.020
9TA plan-1 H4 0.020
9TA plan-1 C9 0.020
9TA plan-1 O9 0.020
9TA plan-1 C13 0.020
9TA plan-1 C10 0.020
9TA plan-1 C14 0.020
9TA plan-1 O10 0.020
9TA plan-1 C8 0.020
9TA plan-1 C5 0.020
9TA plan-1 C6 0.020
9TA plan-1 C7 0.020
9TA plan-1 H5 0.020
9TA plan-1 H6 0.020
9TA plan-1 H7 0.020
9TA plan-1 H8 0.020
# ------------------------------------------------------
|
