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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
TOP TOP 'TRIMETHOPRIM ' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOP
#
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
TOP N7 N NH2 0.000 0.000 0.000 0.000
TOP HN71 H H 0.000 0.839 0.557 -0.128
TOP HN72 H H 0.000 -0.216 -0.725 -0.678
TOP C6 C CR6 0.000 -0.836 0.224 1.081
TOP N5 N NRD6 0.000 -0.551 1.173 1.968
TOP C3 C CR6 0.000 -1.349 1.390 3.002
TOP N4 N NH2 0.000 -1.021 2.382 3.909
TOP HN42 H H 0.000 -0.181 2.938 3.784
TOP HN41 H H 0.000 -1.618 2.565 4.710
TOP N2 N NRD6 0.000 -2.453 0.681 3.189
TOP C8 C CR6 0.000 -1.995 -0.535 1.249
TOP C1 C CR16 0.000 -2.799 -0.276 2.343
TOP H1 H H 0.000 -3.703 -0.850 2.505
TOP C9 C CH2 0.000 -2.358 -1.617 0.265
TOP H91 H H 0.000 -2.909 -2.406 0.780
TOP H92 H H 0.000 -1.446 -2.034 -0.169
TOP C10 C CR6 0.000 -3.214 -1.035 -0.828
TOP C21 C CR16 0.000 -4.589 -1.018 -0.690
TOP H21 H H 0.000 -5.049 -1.424 0.203
TOP C18 C CR6 0.000 -5.382 -0.482 -1.695
TOP O19 O O2 0.000 -6.736 -0.468 -1.557
TOP C20 C CH3 0.000 -7.030 -1.063 -0.293
TOP H203 H H 0.000 -6.662 -2.056 -0.276
TOP H202 H H 0.000 -6.568 -0.503 0.477
TOP H201 H H 0.000 -8.078 -1.072 -0.143
TOP C15 C CR6 0.000 -4.793 0.042 -2.837
TOP O16 O O2 0.000 -5.567 0.570 -3.824
TOP C17 C CH3 0.000 -5.732 1.956 -3.524
TOP H173 H H 0.000 -6.202 2.060 -2.580
TOP H172 H H 0.000 -4.784 2.427 -3.498
TOP H171 H H 0.000 -6.332 2.411 -4.269
TOP C12 C CR6 0.000 -3.410 0.020 -2.974
TOP C11 C CR16 0.000 -2.625 -0.517 -1.965
TOP H11 H H 0.000 -1.547 -0.532 -2.069
TOP O13 O O2 0.000 -2.828 0.527 -4.093
TOP C14 C CH3 0.000 -1.417 0.366 -3.934
TOP H143 H H 0.000 -1.095 0.891 -3.072
TOP H142 H H 0.000 -1.189 -0.663 -3.825
TOP H141 H H 0.000 -0.919 0.749 -4.786
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
TOP N7 n/a C6 START
TOP HN71 N7 . .
TOP HN72 N7 . .
TOP C6 N7 C8 .
TOP N5 C6 C3 .
TOP C3 N5 N2 .
TOP N4 C3 HN41 .
TOP HN42 N4 . .
TOP HN41 N4 . .
TOP N2 C3 . .
TOP C8 C6 C9 .
TOP C1 C8 H1 .
TOP H1 C1 . .
TOP C9 C8 C10 .
TOP H91 C9 . .
TOP H92 C9 . .
TOP C10 C9 C21 .
TOP C21 C10 C18 .
TOP H21 C21 . .
TOP C18 C21 C15 .
TOP O19 C18 C20 .
TOP C20 O19 H201 .
TOP H203 C20 . .
TOP H202 C20 . .
TOP H201 C20 . .
TOP C15 C18 C12 .
TOP O16 C15 C17 .
TOP C17 O16 H171 .
TOP H173 C17 . .
TOP H172 C17 . .
TOP H171 C17 . .
TOP C12 C15 O13 .
TOP C11 C12 H11 .
TOP H11 C11 . .
TOP O13 C12 C14 .
TOP C14 O13 H141 .
TOP H143 C14 . .
TOP H142 C14 . .
TOP H141 C14 . END
TOP C1 N2 . ADD
TOP C10 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
TOP C1 N2 double 1.337 0.020
TOP C1 C8 single 1.390 0.020
TOP H1 C1 single 1.083 0.020
TOP N2 C3 single 1.350 0.020
TOP N4 C3 single 1.355 0.020
TOP C3 N5 double 1.350 0.020
TOP HN41 N4 single 1.010 0.020
TOP HN42 N4 single 1.010 0.020
TOP N5 C6 single 1.350 0.020
TOP C6 N7 single 1.355 0.020
TOP C8 C6 double 1.487 0.020
TOP HN71 N7 single 1.010 0.020
TOP HN72 N7 single 1.010 0.020
TOP C9 C8 single 1.511 0.020
TOP C10 C9 single 1.511 0.020
TOP H91 C9 single 1.092 0.020
TOP H92 C9 single 1.092 0.020
TOP C10 C11 double 1.390 0.020
TOP C21 C10 single 1.390 0.020
TOP C11 C12 single 1.390 0.020
TOP H11 C11 single 1.083 0.020
TOP O13 C12 single 1.370 0.020
TOP C12 C15 double 1.487 0.020
TOP C14 O13 single 1.426 0.020
TOP H141 C14 single 1.059 0.020
TOP H142 C14 single 1.059 0.020
TOP H143 C14 single 1.059 0.020
TOP O16 C15 single 1.370 0.020
TOP C15 C18 single 1.487 0.020
TOP C17 O16 single 1.426 0.020
TOP H171 C17 single 1.059 0.020
TOP H172 C17 single 1.059 0.020
TOP H173 C17 single 1.059 0.020
TOP O19 C18 single 1.370 0.020
TOP C18 C21 double 1.390 0.020
TOP C20 O19 single 1.426 0.020
TOP H201 C20 single 1.059 0.020
TOP H202 C20 single 1.059 0.020
TOP H203 C20 single 1.059 0.020
TOP H21 C21 single 1.083 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
TOP HN71 N7 HN72 120.000 3.000
TOP HN71 N7 C6 120.000 3.000
TOP HN72 N7 C6 120.000 3.000
TOP N7 C6 N5 120.000 3.000
TOP N7 C6 C8 120.000 3.000
TOP N5 C6 C8 120.000 3.000
TOP C6 N5 C3 120.000 3.000
TOP N5 C3 N4 120.000 3.000
TOP N5 C3 N2 120.000 3.000
TOP N4 C3 N2 120.000 3.000
TOP C3 N4 HN42 120.000 3.000
TOP C3 N4 HN41 120.000 3.000
TOP HN42 N4 HN41 120.000 3.000
TOP C3 N2 C1 120.000 3.000
TOP C6 C8 C1 120.000 3.000
TOP C6 C8 C9 120.000 3.000
TOP C1 C8 C9 120.000 3.000
TOP C8 C1 H1 120.000 3.000
TOP C8 C1 N2 120.000 3.000
TOP H1 C1 N2 120.000 3.000
TOP C8 C9 H91 109.470 3.000
TOP C8 C9 H92 109.470 3.000
TOP C8 C9 C10 109.470 3.000
TOP H91 C9 H92 107.900 3.000
TOP H91 C9 C10 109.470 3.000
TOP H92 C9 C10 109.470 3.000
TOP C9 C10 C21 120.000 3.000
TOP C9 C10 C11 120.000 3.000
TOP C21 C10 C11 120.000 3.000
TOP C10 C21 H21 120.000 3.000
TOP C10 C21 C18 120.000 3.000
TOP H21 C21 C18 120.000 3.000
TOP C21 C18 O19 120.000 3.000
TOP C21 C18 C15 120.000 3.000
TOP O19 C18 C15 120.000 3.000
TOP C18 O19 C20 120.000 3.000
TOP O19 C20 H203 109.470 3.000
TOP O19 C20 H202 109.470 3.000
TOP O19 C20 H201 109.470 3.000
TOP H203 C20 H202 109.470 3.000
TOP H203 C20 H201 109.470 3.000
TOP H202 C20 H201 109.470 3.000
TOP C18 C15 O16 120.000 3.000
TOP C18 C15 C12 120.000 3.000
TOP O16 C15 C12 120.000 3.000
TOP C15 O16 C17 120.000 3.000
TOP O16 C17 H173 109.470 3.000
TOP O16 C17 H172 109.470 3.000
TOP O16 C17 H171 109.470 3.000
TOP H173 C17 H172 109.470 3.000
TOP H173 C17 H171 109.470 3.000
TOP H172 C17 H171 109.470 3.000
TOP C15 C12 C11 120.000 3.000
TOP C15 C12 O13 120.000 3.000
TOP C11 C12 O13 120.000 3.000
TOP C12 C11 H11 120.000 3.000
TOP C12 C11 C10 120.000 3.000
TOP H11 C11 C10 120.000 3.000
TOP C12 O13 C14 120.000 3.000
TOP O13 C14 H143 109.470 3.000
TOP O13 C14 H142 109.470 3.000
TOP O13 C14 H141 109.470 3.000
TOP H143 C14 H142 109.470 3.000
TOP H143 C14 H141 109.470 3.000
TOP H142 C14 H141 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
TOP CONST_1 HN72 N7 C6 C8 -0.528 0.000 0
TOP CONST_2 N7 C6 N5 C3 180.000 0.000 0
TOP CONST_3 C6 N5 C3 N2 0.000 0.000 0
TOP CONST_4 N5 C3 N4 HN41 -179.965 0.000 0
TOP CONST_5 N5 C3 N2 C1 0.000 0.000 0
TOP CONST_6 N7 C6 C8 C9 0.000 0.000 0
TOP CONST_7 C6 C8 C1 N2 0.000 0.000 0
TOP CONST_8 C8 C1 N2 C3 0.000 0.000 0
TOP var_1 C6 C8 C9 C10 -90.290 20.000 2
TOP var_2 C8 C9 C10 C21 -89.986 20.000 2
TOP CONST_9 C9 C10 C11 C12 180.000 0.000 0
TOP CONST_10 C9 C10 C21 C18 180.000 0.000 0
TOP CONST_11 C10 C21 C18 C15 0.000 0.000 0
TOP var_3 C21 C18 O19 C20 0.062 20.000 1
TOP var_4 C18 O19 C20 H201 179.935 20.000 1
TOP CONST_12 C21 C18 C15 C12 0.000 0.000 0
TOP var_5 C18 C15 O16 C17 89.975 20.000 1
TOP var_6 C15 O16 C17 H171 -179.973 20.000 1
TOP CONST_13 C18 C15 C12 O13 180.000 0.000 0
TOP CONST_14 C15 C12 C11 C10 0.000 0.000 0
TOP var_7 C15 C12 O13 C14 179.741 20.000 1
TOP var_8 C12 O13 C14 H141 179.993 20.000 1
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
TOP plan-1 C1 0.020
TOP plan-1 N2 0.020
TOP plan-1 C8 0.020
TOP plan-1 H1 0.020
TOP plan-1 C3 0.020
TOP plan-1 N5 0.020
TOP plan-1 C6 0.020
TOP plan-1 N4 0.020
TOP plan-1 N7 0.020
TOP plan-1 C9 0.020
TOP plan-1 HN42 0.020
TOP plan-1 HN41 0.020
TOP plan-1 HN71 0.020
TOP plan-1 HN72 0.020
TOP plan-2 N4 0.020
TOP plan-2 C3 0.020
TOP plan-2 HN41 0.020
TOP plan-2 HN42 0.020
TOP plan-3 N7 0.020
TOP plan-3 C6 0.020
TOP plan-3 HN71 0.020
TOP plan-3 HN72 0.020
TOP plan-4 C10 0.020
TOP plan-4 C9 0.020
TOP plan-4 C11 0.020
TOP plan-4 C21 0.020
TOP plan-4 C12 0.020
TOP plan-4 C15 0.020
TOP plan-4 C18 0.020
TOP plan-4 H11 0.020
TOP plan-4 O13 0.020
TOP plan-4 O16 0.020
TOP plan-4 O19 0.020
TOP plan-4 H21 0.020
# ------------------------------------------------------
|
