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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
THA THA 'TACRINE ' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THA
#
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
THA N15 N NH2 0.000 0.000 0.000 0.000
THA HN51 H H 0.000 0.537 0.008 0.862
THA HN52 H H 0.000 0.496 -0.001 -0.886
THA C10 C CR6 0.000 -1.386 -0.009 0.032
THA C4 C CR66 0.000 -2.081 -0.020 1.263
THA C5 C CR16 0.000 -1.403 -0.011 2.489
THA H5 H H 0.000 -0.321 -0.001 2.513
THA C6 C CR16 0.000 -2.115 -0.015 3.652
THA H6 H H 0.000 -1.591 -0.013 4.599
THA C1 C CR16 0.000 -3.507 -0.021 3.635
THA H1 H H 0.000 -4.051 -0.023 4.571
THA C9 C CR6 0.000 -2.126 -0.013 -1.146
THA C14 C CH2 0.000 -1.365 -0.002 -2.445
THA H141 H H 0.000 -0.521 -0.691 -2.366
THA H142 H H 0.000 -0.993 1.008 -2.628
THA C13 C CH2 0.000 -2.267 -0.431 -3.600
THA H131 H H 0.000 -2.518 -1.490 -3.505
THA H132 H H 0.000 -1.761 -0.262 -4.553
THA C12 C CH2 0.000 -3.550 0.405 -3.546
THA H121 H H 0.000 -4.136 0.247 -4.454
THA H122 H H 0.000 -3.300 1.464 -3.455
THA C11 C CH2 0.000 -4.362 -0.034 -2.331
THA H111 H H 0.000 -4.740 -1.044 -2.505
THA H112 H H 0.000 -5.203 0.651 -2.203
THA C8 C CR6 0.000 -3.508 -0.023 -1.088
THA N7 N NRD6 0.000 -4.139 -0.024 0.074
THA C3 C CR66 0.000 -3.495 -0.021 1.241
THA C2 C CR16 0.000 -4.195 -0.024 2.461
THA H2 H H 0.000 -5.278 -0.028 2.466
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
THA N15 n/a C10 START
THA HN51 N15 . .
THA HN52 N15 . .
THA C10 N15 C9 .
THA C4 C10 C5 .
THA C5 C4 C6 .
THA H5 C5 . .
THA C6 C5 C1 .
THA H6 C6 . .
THA C1 C6 H1 .
THA H1 C1 . .
THA C9 C10 C14 .
THA C14 C9 C13 .
THA H141 C14 . .
THA H142 C14 . .
THA C13 C14 C12 .
THA H131 C13 . .
THA H132 C13 . .
THA C12 C13 C11 .
THA H121 C12 . .
THA H122 C12 . .
THA C11 C12 C8 .
THA H111 C11 . .
THA H112 C11 . .
THA C8 C11 N7 .
THA N7 C8 C3 .
THA C3 N7 C2 .
THA C2 C3 H2 .
THA H2 C2 . END
THA C1 C2 . ADD
THA C3 C4 . ADD
THA C8 C9 . 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
THA C1 C2 double 1.390 0.020
THA C1 C6 single 1.390 0.020
THA H1 C1 single 1.083 0.020
THA C2 C3 single 1.390 0.020
THA H2 C2 single 1.083 0.020
THA C3 C4 double 1.490 0.020
THA C3 N7 single 1.350 0.020
THA C5 C4 single 1.390 0.020
THA C4 C10 single 1.490 0.020
THA C6 C5 double 1.390 0.020
THA H5 C5 single 1.083 0.020
THA H6 C6 single 1.083 0.020
THA N7 C8 double 1.350 0.020
THA C8 C9 single 1.487 0.020
THA C8 C11 single 1.511 0.020
THA C9 C10 double 1.487 0.020
THA C14 C9 single 1.511 0.020
THA C10 N15 single 1.355 0.020
THA C11 C12 single 1.524 0.020
THA H111 C11 single 1.092 0.020
THA H112 C11 single 1.092 0.020
THA C12 C13 single 1.524 0.020
THA H121 C12 single 1.092 0.020
THA H122 C12 single 1.092 0.020
THA C13 C14 single 1.524 0.020
THA H131 C13 single 1.092 0.020
THA H132 C13 single 1.092 0.020
THA H141 C14 single 1.092 0.020
THA H142 C14 single 1.092 0.020
THA HN51 N15 single 1.010 0.020
THA HN52 N15 single 1.010 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
THA HN51 N15 HN52 120.000 3.000
THA HN51 N15 C10 120.000 3.000
THA HN52 N15 C10 120.000 3.000
THA N15 C10 C4 120.000 3.000
THA N15 C10 C9 120.000 3.000
THA C4 C10 C9 120.000 3.000
THA C10 C4 C5 120.000 3.000
THA C10 C4 C3 120.000 3.000
THA C5 C4 C3 120.000 3.000
THA C4 C5 H5 120.000 3.000
THA C4 C5 C6 120.000 3.000
THA H5 C5 C6 120.000 3.000
THA C5 C6 H6 120.000 3.000
THA C5 C6 C1 120.000 3.000
THA H6 C6 C1 120.000 3.000
THA C6 C1 H1 120.000 3.000
THA C6 C1 C2 120.000 3.000
THA H1 C1 C2 120.000 3.000
THA C10 C9 C14 120.000 3.000
THA C10 C9 C8 120.000 3.000
THA C14 C9 C8 120.000 3.000
THA C9 C14 H141 109.470 3.000
THA C9 C14 H142 109.470 3.000
THA C9 C14 C13 109.470 3.000
THA H141 C14 H142 107.900 3.000
THA H141 C14 C13 109.470 3.000
THA H142 C14 C13 109.470 3.000
THA C14 C13 H131 109.470 3.000
THA C14 C13 H132 109.470 3.000
THA C14 C13 C12 111.000 3.000
THA H131 C13 H132 107.900 3.000
THA H131 C13 C12 109.470 3.000
THA H132 C13 C12 109.470 3.000
THA C13 C12 H121 109.470 3.000
THA C13 C12 H122 109.470 3.000
THA C13 C12 C11 111.000 3.000
THA H121 C12 H122 107.900 3.000
THA H121 C12 C11 109.470 3.000
THA H122 C12 C11 109.470 3.000
THA C12 C11 H111 109.470 3.000
THA C12 C11 H112 109.470 3.000
THA C12 C11 C8 109.470 3.000
THA H111 C11 H112 107.900 3.000
THA H111 C11 C8 109.470 3.000
THA H112 C11 C8 109.470 3.000
THA C11 C8 N7 120.000 3.000
THA C11 C8 C9 120.000 3.000
THA N7 C8 C9 120.000 3.000
THA C8 N7 C3 120.000 3.000
THA N7 C3 C2 120.000 3.000
THA N7 C3 C4 120.000 3.000
THA C2 C3 C4 120.000 3.000
THA C3 C2 H2 120.000 3.000
THA C3 C2 C1 120.000 3.000
THA H2 C2 C1 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
THA CONST_1 HN52 N15 C10 C9 -0.328 0.000 0
THA CONST_2 N15 C10 C4 C5 0.000 0.000 0
THA CONST_3 C10 C4 C5 C6 180.000 0.000 0
THA CONST_4 C4 C5 C6 C1 0.000 0.000 0
THA CONST_5 C5 C6 C1 C2 0.000 0.000 0
THA CONST_6 C6 C1 C2 C3 0.000 0.000 0
THA CONST_7 N15 C10 C9 C14 0.000 0.000 0
THA var_1 C10 C9 C14 C13 150.000 20.000 2
THA var_2 C9 C14 C13 C12 60.000 20.000 3
THA var_3 C14 C13 C12 C11 -60.000 20.000 3
THA var_4 C13 C12 C11 C8 60.000 20.000 3
THA var_5 C12 C11 C8 N7 150.000 20.000 2
THA CONST_8 C11 C8 C9 C10 180.000 0.000 0
THA CONST_9 C11 C8 N7 C3 180.000 0.000 0
THA CONST_10 C8 N7 C3 C2 180.000 0.000 0
THA CONST_11 N7 C3 C4 C10 0.000 0.000 0
THA CONST_12 N7 C3 C2 C1 180.000 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
THA plan-1 C1 0.020
THA plan-1 C2 0.020
THA plan-1 C6 0.020
THA plan-1 H1 0.020
THA plan-1 C5 0.020
THA plan-1 C3 0.020
THA plan-1 H2 0.020
THA plan-1 C4 0.020
THA plan-1 N7 0.020
THA plan-1 C8 0.020
THA plan-1 C9 0.020
THA plan-1 C10 0.020
THA plan-1 H5 0.020
THA plan-1 H6 0.020
THA plan-1 C11 0.020
THA plan-1 C14 0.020
THA plan-1 N15 0.020
THA plan-1 HN51 0.020
THA plan-1 HN52 0.020
THA plan-2 N15 0.020
THA plan-2 C10 0.020
THA plan-2 HN51 0.020
THA plan-2 HN52 0.020
# ------------------------------------------------------
|
