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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
TPT TPT '. ' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPT
#
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
TPT H15 H H 0.000 6.265 17.704 13.940
TPT C15 C CR16 0.000 6.005 17.510 12.907
TPT N3 N NR6 0.000 6.474 16.362 12.330
TPT PT1 PT PT 0.000 7.635 14.906 13.191
TPT C14 C CR16 0.000 5.231 18.423 12.260
TPT H14 H H 0.000 4.825 19.273 12.795
TPT C13 C CR16 0.000 4.961 18.251 10.879
TPT H13 H H 0.000 4.403 18.989 10.316
TPT C12 C CR16 0.000 5.452 17.074 10.270
TPT H12 H H 0.000 5.176 16.814 9.256
TPT C11 C CR6 0.000 6.299 16.262 11.012
TPT C10 C CR6 0.000 6.948 15.041 10.436
TPT N2 N NR6 0.000 7.561 14.170 11.330
TPT C9 C CR16 0.000 6.768 14.556 9.167
TPT H9 H H 0.000 6.176 15.102 8.443
TPT C8 C CR16 0.000 7.368 13.338 8.829
TPT H8 H H 0.000 7.257 12.980 7.813
TPT C7 C CR16 0.000 8.093 12.566 9.715
TPT H7 H H 0.000 8.590 11.646 9.434
TPT C6 C CR6 0.000 8.123 13.102 11.042
TPT C5 C CR6 0.000 8.769 12.494 12.210
TPT N1 N NR6 0.000 8.645 13.158 13.408
TPT C4 C CR16 0.000 9.515 11.317 12.178
TPT H4 H H 0.000 9.628 10.788 11.240
TPT C3 C CR16 0.000 10.110 10.813 13.309
TPT H3 H H 0.000 10.639 9.868 13.288
TPT C2 C CR16 0.000 10.010 11.563 14.496
TPT H2 H H 0.000 10.500 11.216 15.397
TPT C1 C CR16 0.000 9.298 12.725 14.514
TPT H1 H H 0.000 9.253 13.310 15.424
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
TPT H15 n/a C15 START
TPT C15 H15 C14 .
TPT N3 C15 PT1 .
TPT PT1 N3 . .
TPT C14 C15 C13 .
TPT H14 C14 . .
TPT C13 C14 C12 .
TPT H13 C13 . .
TPT C12 C13 C11 .
TPT H12 C12 . .
TPT C11 C12 C10 .
TPT C10 C11 C9 .
TPT N2 C10 . .
TPT C9 C10 C8 .
TPT H9 C9 . .
TPT C8 C9 C7 .
TPT H8 C8 . .
TPT C7 C8 C6 .
TPT H7 C7 . .
TPT C6 C7 C5 .
TPT C5 C6 C4 .
TPT N1 C5 . .
TPT C4 C5 C3 .
TPT H4 C4 . .
TPT C3 C4 C2 .
TPT H3 C3 . .
TPT C2 C3 C1 .
TPT H2 C2 . .
TPT C1 C2 H1 .
TPT H1 C1 . END
TPT PT1 N1 . ADD
TPT PT1 N2 . ADD
TPT N1 C1 . ADD
TPT N2 C6 . ADD
TPT N3 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
TPT PT1 N1 single 2.025 0.020
TPT PT1 N2 single 2.025 0.020
TPT PT1 N3 single 2.025 0.020
TPT N1 C1 single 1.337 0.020
TPT N1 C5 double 1.337 0.020
TPT N2 C6 double 1.337 0.020
TPT N2 C10 single 1.410 0.020
TPT N3 C11 single 1.410 0.020
TPT N3 C15 double 1.337 0.020
TPT C1 C2 double 1.390 0.020
TPT H1 C1 single 1.083 0.020
TPT C2 C3 single 1.390 0.020
TPT H2 C2 single 1.083 0.020
TPT C3 C4 double 1.390 0.020
TPT H3 C3 single 1.083 0.020
TPT C4 C5 single 1.390 0.020
TPT H4 C4 single 1.083 0.020
TPT C5 C6 single 1.487 0.020
TPT C6 C7 single 1.390 0.020
TPT C7 C8 double 1.390 0.020
TPT H7 C7 single 1.083 0.020
TPT C8 C9 single 1.390 0.020
TPT H8 C8 single 1.083 0.020
TPT C9 C10 double 1.390 0.020
TPT H9 C9 single 1.083 0.020
TPT C10 C11 single 1.487 0.020
TPT C11 C12 double 1.390 0.020
TPT C12 C13 single 1.390 0.020
TPT H12 C12 single 1.083 0.020
TPT C13 C14 double 1.390 0.020
TPT H13 C13 single 1.083 0.020
TPT C14 C15 single 1.390 0.020
TPT H14 C14 single 1.083 0.020
TPT C15 H15 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
TPT H15 C15 N3 120.000 3.000
TPT H15 C15 C14 120.000 3.000
TPT N3 C15 C14 120.000 3.000
TPT C15 N3 PT1 120.000 3.000
TPT C15 N3 C11 120.000 3.000
TPT PT1 N3 C11 120.000 3.000
TPT N3 PT1 N1 90.000 3.000
TPT N3 PT1 N2 90.000 3.000
TPT N1 PT1 N2 90.000 3.000
TPT C15 C14 H14 120.000 3.000
TPT C15 C14 C13 120.000 3.000
TPT H14 C14 C13 120.000 3.000
TPT C14 C13 H13 120.000 3.000
TPT C14 C13 C12 120.000 3.000
TPT H13 C13 C12 120.000 3.000
TPT C13 C12 H12 120.000 3.000
TPT C13 C12 C11 120.000 3.000
TPT H12 C12 C11 120.000 3.000
TPT C12 C11 C10 120.000 3.000
TPT C12 C11 N3 120.000 3.000
TPT C10 C11 N3 120.000 3.000
TPT C11 C10 N2 120.000 3.000
TPT C11 C10 C9 120.000 3.000
TPT N2 C10 C9 120.000 3.000
TPT C10 N2 PT1 120.000 3.000
TPT C10 N2 C6 120.000 3.000
TPT PT1 N2 C6 120.000 3.000
TPT C10 C9 H9 120.000 3.000
TPT C10 C9 C8 120.000 3.000
TPT H9 C9 C8 120.000 3.000
TPT C9 C8 H8 120.000 3.000
TPT C9 C8 C7 120.000 3.000
TPT H8 C8 C7 120.000 3.000
TPT C8 C7 H7 120.000 3.000
TPT C8 C7 C6 120.000 3.000
TPT H7 C7 C6 120.000 3.000
TPT C7 C6 C5 120.000 3.000
TPT C7 C6 N2 120.000 3.000
TPT C5 C6 N2 120.000 3.000
TPT C6 C5 N1 120.000 3.000
TPT C6 C5 C4 120.000 3.000
TPT N1 C5 C4 120.000 3.000
TPT C5 N1 PT1 120.000 3.000
TPT C5 N1 C1 120.000 3.000
TPT PT1 N1 C1 120.000 3.000
TPT C5 C4 H4 120.000 3.000
TPT C5 C4 C3 120.000 3.000
TPT H4 C4 C3 120.000 3.000
TPT C4 C3 H3 120.000 3.000
TPT C4 C3 C2 120.000 3.000
TPT H3 C3 C2 120.000 3.000
TPT C3 C2 H2 120.000 3.000
TPT C3 C2 C1 120.000 3.000
TPT H2 C2 C1 120.000 3.000
TPT C2 C1 H1 120.000 3.000
TPT C2 C1 N1 120.000 3.000
TPT H1 C1 N1 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
TPT CONST_1 H15 C15 N3 PT1 0.000 0.000 0
TPT CONST_2 C15 N3 C11 C12 0.000 0.000 0
TPT CONST_3 C15 N3 PT1 N1 173.743 0.000 0
TPT CONST_4 N3 PT1 N1 C5 12.655 0.000 0
TPT CONST_5 N3 PT1 N2 C10 7.016 0.000 0
TPT CONST_6 H15 C15 C14 C13 180.000 0.000 0
TPT CONST_7 C15 C14 C13 C12 0.000 0.000 0
TPT CONST_8 C14 C13 C12 C11 0.000 0.000 0
TPT CONST_9 C13 C12 C11 C10 180.000 0.000 0
TPT CONST_10 C12 C11 C10 C9 0.000 0.000 0
TPT CONST_11 C11 C10 N2 PT1 0.000 0.000 0
TPT CONST_12 C10 N2 C6 C7 0.000 0.000 0
TPT CONST_13 C11 C10 C9 C8 180.000 0.000 0
TPT CONST_14 C10 C9 C8 C7 0.000 0.000 0
TPT CONST_15 C9 C8 C7 C6 0.000 0.000 0
TPT CONST_16 C8 C7 C6 C5 180.000 0.000 0
TPT CONST_17 C7 C6 C5 C4 0.000 0.000 0
TPT CONST_18 C6 C5 N1 PT1 0.000 0.000 0
TPT CONST_19 C5 N1 C1 C2 0.000 0.000 0
TPT CONST_20 C6 C5 C4 C3 180.000 0.000 0
TPT CONST_21 C5 C4 C3 C2 0.000 0.000 0
TPT CONST_22 C4 C3 C2 C1 0.000 0.000 0
TPT CONST_23 C3 C2 C1 N1 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
TPT plan-1 N1 0.020
TPT plan-1 PT1 0.020
TPT plan-1 C1 0.020
TPT plan-1 C5 0.020
TPT plan-1 C2 0.020
TPT plan-1 C3 0.020
TPT plan-1 C4 0.020
TPT plan-1 H1 0.020
TPT plan-1 H2 0.020
TPT plan-1 H3 0.020
TPT plan-1 H4 0.020
TPT plan-1 C6 0.020
TPT plan-1 N2 0.020
TPT plan-1 C10 0.020
TPT plan-1 C7 0.020
TPT plan-1 C8 0.020
TPT plan-1 C9 0.020
TPT plan-1 H7 0.020
TPT plan-1 H8 0.020
TPT plan-1 H9 0.020
TPT plan-1 C11 0.020
TPT plan-1 N3 0.020
TPT plan-1 C15 0.020
TPT plan-1 C12 0.020
TPT plan-1 C13 0.020
TPT plan-1 C14 0.020
TPT plan-1 H12 0.020
TPT plan-1 H13 0.020
TPT plan-1 H14 0.020
TPT plan-1 H15 0.020
# ------------------------------------------------------
|
