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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
P4T P4T '2-PHENYLAMINO-4-METHYL-5-ACETYL THIA' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P4T
#
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
P4T O8 O O 0.000 0.000 0.000 0.000
P4T C3 C C 0.000 0.128 -1.110 -0.518
P4T C2 C CH3 0.000 0.888 -1.276 -1.794
P4T H2C3 H H 0.000 1.887 -0.955 -1.652
P4T H2C2 H H 0.000 0.881 -2.296 -2.077
P4T H2C1 H H 0.000 0.433 -0.695 -2.552
P4T C4 C CR5 0.000 -0.494 -2.326 0.118
P4T C5 C CR5 0.000 -0.502 -3.755 -0.307
P4T C6 C CH3 0.000 0.129 -4.314 -1.546
P4T H6C3 H H 0.000 1.167 -4.107 -1.536
P4T H6C2 H H 0.000 -0.023 -5.361 -1.575
P4T H6C1 H H 0.000 -0.313 -3.868 -2.397
P4T N7 N NRD5 0.000 -1.187 -4.504 0.600
P4T S4 S S2 0.000 -1.328 -2.057 1.611
P4T C8 C CR5 0.000 -1.631 -3.764 1.633
P4T N9 N NH1 0.000 -2.361 -4.243 2.690
P4T H9 H H 0.000 -2.634 -3.538 3.359
P4T C10 C CR6 0.000 -2.795 -5.536 3.010
P4T C12 C CR16 0.000 -2.886 -6.551 2.060
P4T H12 H H 0.000 -2.616 -6.364 1.028
P4T C13 C CR16 0.000 -3.332 -7.819 2.459
P4T H13 H H 0.000 -3.398 -8.611 1.723
P4T C14 C CR16 0.000 -3.693 -8.086 3.780
P4T H14 H H 0.000 -4.035 -9.074 4.063
P4T C15 C CR16 0.000 -3.611 -7.073 4.731
P4T H15 H H 0.000 -3.879 -7.267 5.762
P4T C16 C CR16 0.000 -3.174 -5.792 4.340
P4T H16 H H 0.000 -3.129 -4.994 5.071
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
P4T O8 n/a C3 START
P4T C3 O8 C4 .
P4T C2 C3 H2C1 .
P4T H2C3 C2 . .
P4T H2C2 C2 . .
P4T H2C1 C2 . .
P4T C4 C3 S4 .
P4T C5 C4 N7 .
P4T C6 C5 H6C1 .
P4T H6C3 C6 . .
P4T H6C2 C6 . .
P4T H6C1 C6 . .
P4T N7 C5 . .
P4T S4 C4 C8 .
P4T C8 S4 N9 .
P4T N9 C8 C10 .
P4T H9 N9 . .
P4T C10 N9 C12 .
P4T C12 C10 C13 .
P4T H12 C12 . .
P4T C13 C12 C14 .
P4T H13 C13 . .
P4T C14 C13 C15 .
P4T H14 C14 . .
P4T C15 C14 C16 .
P4T H15 C15 . .
P4T C16 C15 H16 .
P4T H16 C16 . END
P4T N7 C8 . ADD
P4T C10 C16 . 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
P4T N7 C8 double 1.350 0.020
P4T N7 C5 single 1.350 0.020
P4T N9 C8 single 1.350 0.020
P4T C8 S4 single 1.745 0.020
P4T C10 N9 single 1.350 0.020
P4T C5 C4 double 1.490 0.020
P4T C6 C5 single 1.506 0.020
P4T C4 C3 single 1.490 0.020
P4T S4 C4 single 1.745 0.020
P4T C2 C3 single 1.500 0.020
P4T C3 O8 double 1.220 0.020
P4T C10 C16 single 1.390 0.020
P4T C12 C10 double 1.390 0.020
P4T C16 C15 double 1.390 0.020
P4T C15 C14 single 1.390 0.020
P4T C14 C13 double 1.390 0.020
P4T C13 C12 single 1.390 0.020
P4T H9 N9 single 1.010 0.020
P4T H6C1 C6 single 1.059 0.020
P4T H6C2 C6 single 1.059 0.020
P4T H6C3 C6 single 1.059 0.020
P4T H2C1 C2 single 1.059 0.020
P4T H2C2 C2 single 1.059 0.020
P4T H2C3 C2 single 1.059 0.020
P4T H16 C16 single 1.083 0.020
P4T H12 C12 single 1.083 0.020
P4T H15 C15 single 1.083 0.020
P4T H14 C14 single 1.083 0.020
P4T H13 C13 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
P4T O8 C3 C2 123.000 3.000
P4T O8 C3 C4 120.500 3.000
P4T C2 C3 C4 116.500 3.000
P4T C3 C2 H2C3 109.470 3.000
P4T C3 C2 H2C2 109.470 3.000
P4T C3 C2 H2C1 109.470 3.000
P4T H2C3 C2 H2C2 109.470 3.000
P4T H2C3 C2 H2C1 109.470 3.000
P4T H2C2 C2 H2C1 109.470 3.000
P4T C3 C4 C5 117.000 3.000
P4T C3 C4 S4 108.000 3.000
P4T C5 C4 S4 108.000 3.000
P4T C4 C5 C6 126.000 3.000
P4T C4 C5 N7 108.000 3.000
P4T C6 C5 N7 126.000 3.000
P4T C5 C6 H6C3 109.470 3.000
P4T C5 C6 H6C2 109.470 3.000
P4T C5 C6 H6C1 109.470 3.000
P4T H6C3 C6 H6C2 109.470 3.000
P4T H6C3 C6 H6C1 109.470 3.000
P4T H6C2 C6 H6C1 109.470 3.000
P4T C5 N7 C8 108.000 3.000
P4T C4 S4 C8 86.696 3.000
P4T S4 C8 N9 108.000 3.000
P4T S4 C8 N7 108.000 3.000
P4T N9 C8 N7 108.000 3.000
P4T C8 N9 H9 120.000 3.000
P4T C8 N9 C10 120.000 3.000
P4T H9 N9 C10 120.000 3.000
P4T N9 C10 C12 120.000 3.000
P4T N9 C10 C16 120.000 3.000
P4T C12 C10 C16 120.000 3.000
P4T C10 C12 H12 120.000 3.000
P4T C10 C12 C13 120.000 3.000
P4T H12 C12 C13 120.000 3.000
P4T C12 C13 H13 120.000 3.000
P4T C12 C13 C14 120.000 3.000
P4T H13 C13 C14 120.000 3.000
P4T C13 C14 H14 120.000 3.000
P4T C13 C14 C15 120.000 3.000
P4T H14 C14 C15 120.000 3.000
P4T C14 C15 H15 120.000 3.000
P4T C14 C15 C16 120.000 3.000
P4T H15 C15 C16 120.000 3.000
P4T C15 C16 H16 120.000 3.000
P4T C15 C16 C10 120.000 3.000
P4T H16 C16 C10 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
P4T var_1 O8 C3 C2 H2C1 -59.738 20.000 1
P4T var_2 O8 C3 C4 S4 -1.957 20.000 1
P4T CONST_1 C3 C4 C5 N7 180.000 0.000 0
P4T var_3 C4 C5 C6 H6C1 -60.958 20.000 1
P4T CONST_2 C4 C5 N7 C8 0.000 0.000 0
P4T CONST_3 C5 N7 C8 S4 0.000 0.000 0
P4T CONST_4 C3 C4 S4 C8 180.000 0.000 0
P4T CONST_5 C4 S4 C8 N9 180.000 0.000 0
P4T var_4 S4 C8 N9 C10 179.131 20.000 1
P4T var_5 C8 N9 C10 C12 -20.030 20.000 1
P4T CONST_6 N9 C10 C16 C15 180.000 0.000 0
P4T CONST_7 N9 C10 C12 C13 180.000 0.000 0
P4T CONST_8 C10 C12 C13 C14 0.000 0.000 0
P4T CONST_9 C12 C13 C14 C15 0.000 0.000 0
P4T CONST_10 C13 C14 C15 C16 0.000 0.000 0
P4T CONST_11 C14 C15 C16 C10 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
P4T plan-1 N7 0.020
P4T plan-1 C8 0.020
P4T plan-1 C5 0.020
P4T plan-1 C4 0.020
P4T plan-1 S4 0.020
P4T plan-1 N9 0.020
P4T plan-1 C6 0.020
P4T plan-1 C3 0.020
P4T plan-1 H9 0.020
P4T plan-2 N9 0.020
P4T plan-2 C8 0.020
P4T plan-2 C10 0.020
P4T plan-2 H9 0.020
P4T plan-3 C3 0.020
P4T plan-3 C4 0.020
P4T plan-3 C2 0.020
P4T plan-3 O8 0.020
P4T plan-4 C10 0.020
P4T plan-4 N9 0.020
P4T plan-4 C16 0.020
P4T plan-4 C12 0.020
P4T plan-4 C15 0.020
P4T plan-4 C14 0.020
P4T plan-4 C13 0.020
P4T plan-4 H16 0.020
P4T plan-4 H15 0.020
P4T plan-4 H14 0.020
P4T plan-4 H13 0.020
P4T plan-4 H12 0.020
P4T plan-4 H9 0.020
# ------------------------------------------------------
|
