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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
A13 A13 '4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDI' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A13
#
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
A13 F12 F F 0.000 0.000 0.000 0.000
A13 C9 C CT 0.000 -1.267 0.452 -0.386
A13 F10 F F 0.000 -1.402 0.331 -1.773
A13 F11 F F 0.000 -1.415 1.794 -0.019
A13 C3 C CR6 0.000 -2.325 -0.376 0.296
A13 C2 C CR16 0.000 -2.077 -1.699 0.623
A13 H2 H H 0.000 -1.122 -2.156 0.394
A13 N4 N NRD6 0.000 -3.502 0.152 0.590
A13 C5 C CR6 0.000 -4.437 -0.569 1.191
A13 N7 N NH2 0.000 -5.656 0.016 1.485
A13 HN72 H H 0.000 -6.387 -0.519 1.945
A13 HN71 H H 0.000 -5.835 0.986 1.244
A13 N6 N NRD6 0.000 -4.232 -1.837 1.516
A13 C1 C CR6 0.000 -3.078 -2.426 1.250
A13 C8 C CH3 0.000 -2.855 -3.869 1.619
A13 H83 H H 0.000 -3.778 -4.387 1.591
A13 H82 H H 0.000 -2.182 -4.310 0.931
A13 H81 H H 0.000 -2.449 -3.925 2.596
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
A13 F12 n/a C9 START
A13 C9 F12 C3 .
A13 F10 C9 . .
A13 F11 C9 . .
A13 C3 C9 N4 .
A13 C2 C3 H2 .
A13 H2 C2 . .
A13 N4 C3 C5 .
A13 C5 N4 N6 .
A13 N7 C5 HN71 .
A13 HN72 N7 . .
A13 HN71 N7 . .
A13 N6 C5 C1 .
A13 C1 N6 C8 .
A13 C8 C1 H81 .
A13 H83 C8 . .
A13 H82 C8 . .
A13 H81 C8 . END
A13 C1 C2 . 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
A13 C1 C2 double 1.390 0.020
A13 C1 N6 single 1.350 0.020
A13 C8 C1 single 1.506 0.020
A13 C2 C3 single 1.390 0.020
A13 H2 C2 single 1.083 0.020
A13 N4 C3 double 1.350 0.020
A13 C3 C9 single 1.500 0.020
A13 C5 N4 single 1.350 0.020
A13 N6 C5 double 1.350 0.020
A13 N7 C5 single 1.355 0.020
A13 HN71 N7 single 1.010 0.020
A13 HN72 N7 single 1.010 0.020
A13 H81 C8 single 1.059 0.020
A13 H82 C8 single 1.059 0.020
A13 H83 C8 single 1.059 0.020
A13 F10 C9 single 1.320 0.020
A13 F11 C9 single 1.320 0.020
A13 C9 F12 single 1.320 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
A13 F12 C9 F10 109.470 3.000
A13 F12 C9 F11 109.470 3.000
A13 F12 C9 C3 109.470 3.000
A13 F10 C9 F11 109.470 3.000
A13 F10 C9 C3 109.470 3.000
A13 F11 C9 C3 109.470 3.000
A13 C9 C3 C2 120.000 3.000
A13 C9 C3 N4 120.000 3.000
A13 C2 C3 N4 120.000 3.000
A13 C3 C2 H2 120.000 3.000
A13 C3 C2 C1 120.000 3.000
A13 H2 C2 C1 120.000 3.000
A13 C3 N4 C5 120.000 3.000
A13 N4 C5 N7 120.000 3.000
A13 N4 C5 N6 120.000 3.000
A13 N7 C5 N6 120.000 3.000
A13 C5 N7 HN72 120.000 3.000
A13 C5 N7 HN71 120.000 3.000
A13 HN72 N7 HN71 120.000 3.000
A13 C5 N6 C1 120.000 3.000
A13 N6 C1 C8 120.000 3.000
A13 N6 C1 C2 120.000 3.000
A13 C8 C1 C2 120.000 3.000
A13 C1 C8 H83 109.470 3.000
A13 C1 C8 H82 109.470 3.000
A13 C1 C8 H81 109.470 3.000
A13 H83 C8 H82 109.470 3.000
A13 H83 C8 H81 109.470 3.000
A13 H82 C8 H81 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
A13 var_1 F12 C9 C3 N4 149.988 20.000 1
A13 CONST_1 C9 C3 C2 C1 180.000 0.000 0
A13 CONST_2 C9 C3 N4 C5 180.000 0.000 0
A13 CONST_3 C3 N4 C5 N6 0.000 0.000 0
A13 CONST_4 N4 C5 N7 HN71 0.019 0.000 0
A13 CONST_5 N4 C5 N6 C1 0.000 0.000 0
A13 CONST_6 C5 N6 C1 C8 180.000 0.000 0
A13 CONST_7 N6 C1 C2 C3 0.000 0.000 0
A13 var_2 N6 C1 C8 H81 -90.304 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
A13 chir_01 C9 C3 F10 F11 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
A13 plan-1 C1 0.020
A13 plan-1 C2 0.020
A13 plan-1 N6 0.020
A13 plan-1 C8 0.020
A13 plan-1 C3 0.020
A13 plan-1 N4 0.020
A13 plan-1 C5 0.020
A13 plan-1 H2 0.020
A13 plan-1 C9 0.020
A13 plan-1 N7 0.020
A13 plan-1 HN72 0.020
A13 plan-1 HN71 0.020
A13 plan-2 N7 0.020
A13 plan-2 C5 0.020
A13 plan-2 HN71 0.020
A13 plan-2 HN72 0.020
# ------------------------------------------------------
|
