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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
RTB RTB '. ' non-polymer 52 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RTB
#
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
RTB H331 H H 0.000 23.141 13.169 21.270
RTB C33 C CR16 0.000 22.246 13.017 20.680
RTB C10 C CR66 0.000 22.001 11.717 20.082
RTB C9 C CR16 0.000 22.837 10.625 20.202
RTB H91 H H 0.000 23.746 10.693 20.787
RTB C8 C CR16 0.000 22.497 9.426 19.558
RTB H81 H H 0.000 23.131 8.552 19.639
RTB C7 C CR16 0.000 21.343 9.391 18.825
RTB H71 H H 0.000 21.069 8.473 18.321
RTB C32 C CR16 0.000 21.365 14.058 20.513
RTB H321 H H 0.000 21.584 15.009 20.982
RTB C20 C CR66 0.000 20.140 13.925 19.722
RTB C19 C CR16 0.000 19.213 14.935 19.532
RTB H191 H H 0.000 19.363 15.906 19.988
RTB C18 C CR16 0.000 18.105 14.698 18.764
RTB H181 H H 0.000 17.380 15.484 18.593
RTB C17 C CR16 0.000 17.916 13.421 18.198
RTB H171 H H 0.000 17.026 13.236 17.609
RTB C21 C CR66 0.000 19.920 12.673 19.152
RTB C11 C CR66 0.000 20.856 11.606 19.323
RTB N2 N NR6 0.000 20.533 10.470 18.711
RTB N4 N NR6 0.000 18.797 12.431 18.364
RTB RU RU RU 2.000 18.850 10.529 17.686
RTB N5 N NR6 0.000 19.984 10.821 16.046
RTB C23 C CR16 0.000 20.470 11.986 15.561
RTB H231 H H 0.000 20.257 12.901 16.100
RTB C24 C CR16 0.000 21.239 12.059 14.388
RTB H241 H H 0.000 21.607 13.011 14.025
RTB C25 C CR16 0.000 21.514 10.895 13.711
RTB H251 H H 0.000 22.111 10.926 12.808
RTB C26 C CR16 0.000 21.036 9.692 14.172
RTB H261 H H 0.000 21.252 8.781 13.628
RTB C22 C CR6 0.000 20.265 9.641 15.351
RTB C12 C CR6 0.000 19.707 8.429 15.921
RTB N6 N NR6 0.000 17.779 9.606 19.099
RTB C28 C CR16 0.000 17.140 10.159 20.188
RTB H281 H H 0.000 17.193 11.231 20.333
RTB C29 C CR16 0.000 16.446 9.413 21.086
RTB H291 H H 0.000 15.969 9.880 21.939
RTB C30 C CR16 0.000 16.359 8.045 20.892
RTB H301 H H 0.000 15.795 7.436 21.588
RTB C31 C CR16 0.000 16.989 7.453 19.814
RTB H311 H H 0.000 16.940 6.381 19.671
RTB C27 C CR6 0.000 17.680 8.243 18.924
RTB C16 C CR6 0.000 18.402 7.727 17.736
RTB N3 N NR6 0.000 18.999 8.678 17.041
RTB C15 C CR16 0.000 18.465 6.389 17.335
RTB H151 H H 0.000 17.973 5.602 17.894
RTB C14 C CR16 0.000 19.205 6.117 16.160
RTB H141 H H 0.000 19.288 5.097 15.806
RTB C13 C CR16 0.000 19.826 7.137 15.454
RTB H131 H H 0.000 20.392 6.923 14.556
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
RTB H331 n/a C33 START
RTB C33 H331 C32 .
RTB C10 C33 C9 .
RTB C9 C10 C8 .
RTB H91 C9 . .
RTB C8 C9 C7 .
RTB H81 C8 . .
RTB C7 C8 H71 .
RTB H71 C7 . .
RTB C32 C33 C20 .
RTB H321 C32 . .
RTB C20 C32 C21 .
RTB C19 C20 C18 .
RTB H191 C19 . .
RTB C18 C19 C17 .
RTB H181 C18 . .
RTB C17 C18 H171 .
RTB H171 C17 . .
RTB C21 C20 N4 .
RTB C11 C21 N2 .
RTB N2 C11 . .
RTB N4 C21 RU .
RTB RU N4 N6 .
RTB N5 RU C23 .
RTB C23 N5 C24 .
RTB H231 C23 . .
RTB C24 C23 C25 .
RTB H241 C24 . .
RTB C25 C24 C26 .
RTB H251 C25 . .
RTB C26 C25 C22 .
RTB H261 C26 . .
RTB C22 C26 C12 .
RTB C12 C22 . .
RTB N6 RU C28 .
RTB C28 N6 C29 .
RTB H281 C28 . .
RTB C29 C28 C30 .
RTB H291 C29 . .
RTB C30 C29 C31 .
RTB H301 C30 . .
RTB C31 C30 C27 .
RTB H311 C31 . .
RTB C27 C31 C16 .
RTB C16 C27 C15 .
RTB N3 C16 . .
RTB C15 C16 C14 .
RTB H151 C15 . .
RTB C14 C15 C13 .
RTB H141 C14 . .
RTB C13 C14 H131 .
RTB H131 C13 . END
RTB RU N2 . ADD
RTB RU N3 . ADD
RTB N2 C7 . ADD
RTB N3 C12 . ADD
RTB N4 C17 . ADD
RTB N5 C22 . ADD
RTB N6 C27 . ADD
RTB C10 C11 . ADD
RTB C12 C13 . 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
RTB RU N2 single 1.971 0.020
RTB RU N3 single 1.966 0.020
RTB RU N4 single 2.020 0.020
RTB N5 RU single 2.015 0.020
RTB N6 RU single 1.999 0.020
RTB N2 C7 single 1.337 0.020
RTB N2 C11 double 1.337 0.020
RTB N3 C12 single 1.410 0.020
RTB N3 C16 double 1.337 0.020
RTB N4 C17 single 1.337 0.020
RTB N4 C21 double 1.337 0.020
RTB N5 C22 double 1.337 0.020
RTB C23 N5 single 1.337 0.020
RTB N6 C27 single 1.410 0.020
RTB C28 N6 double 1.337 0.020
RTB C7 C8 double 1.390 0.020
RTB H71 C7 single 1.083 0.020
RTB C8 C9 single 1.390 0.020
RTB H81 C8 single 1.083 0.020
RTB C9 C10 double 1.390 0.020
RTB H91 C9 single 1.083 0.020
RTB C10 C11 single 1.490 0.020
RTB C10 C33 single 1.390 0.020
RTB C11 C21 single 1.490 0.020
RTB C12 C13 double 1.390 0.020
RTB C12 C22 single 1.487 0.020
RTB C13 C14 single 1.390 0.020
RTB H131 C13 single 1.083 0.020
RTB C14 C15 double 1.390 0.020
RTB H141 C14 single 1.083 0.020
RTB C15 C16 single 1.390 0.020
RTB H151 C15 single 1.083 0.020
RTB C16 C27 single 1.487 0.020
RTB C17 C18 double 1.390 0.020
RTB H171 C17 single 1.083 0.020
RTB C18 C19 single 1.390 0.020
RTB H181 C18 single 1.083 0.020
RTB C19 C20 double 1.390 0.020
RTB H191 C19 single 1.083 0.020
RTB C21 C20 single 1.490 0.020
RTB C20 C32 single 1.390 0.020
RTB C22 C26 single 1.390 0.020
RTB C24 C23 double 1.390 0.020
RTB H231 C23 single 1.083 0.020
RTB C25 C24 single 1.390 0.020
RTB H241 C24 single 1.083 0.020
RTB C26 C25 double 1.390 0.020
RTB H251 C25 single 1.083 0.020
RTB H261 C26 single 1.083 0.020
RTB C27 C31 double 1.390 0.020
RTB C29 C28 single 1.390 0.020
RTB H281 C28 single 1.083 0.020
RTB C30 C29 double 1.390 0.020
RTB H291 C29 single 1.083 0.020
RTB C31 C30 single 1.390 0.020
RTB H301 C30 single 1.083 0.020
RTB H311 C31 single 1.083 0.020
RTB C32 C33 double 1.390 0.020
RTB H321 C32 single 1.083 0.020
RTB C33 H331 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
RTB H331 C33 C10 120.000 3.000
RTB H331 C33 C32 120.000 3.000
RTB C10 C33 C32 120.000 3.000
RTB C33 C10 C9 120.000 3.000
RTB C33 C10 C11 120.000 3.000
RTB C9 C10 C11 120.000 3.000
RTB C10 C9 H91 120.000 3.000
RTB C10 C9 C8 120.000 3.000
RTB H91 C9 C8 120.000 3.000
RTB C9 C8 H81 120.000 3.000
RTB C9 C8 C7 120.000 3.000
RTB H81 C8 C7 120.000 3.000
RTB C8 C7 H71 120.000 3.000
RTB C8 C7 N2 120.000 3.000
RTB H71 C7 N2 120.000 3.000
RTB C33 C32 H321 120.000 3.000
RTB C33 C32 C20 120.000 3.000
RTB H321 C32 C20 120.000 3.000
RTB C32 C20 C19 120.000 3.000
RTB C32 C20 C21 120.000 3.000
RTB C19 C20 C21 120.000 3.000
RTB C20 C19 H191 120.000 3.000
RTB C20 C19 C18 120.000 3.000
RTB H191 C19 C18 120.000 3.000
RTB C19 C18 H181 120.000 3.000
RTB C19 C18 C17 120.000 3.000
RTB H181 C18 C17 120.000 3.000
RTB C18 C17 H171 120.000 3.000
RTB C18 C17 N4 120.000 3.000
RTB H171 C17 N4 120.000 3.000
RTB C20 C21 C11 120.000 3.000
RTB C20 C21 N4 120.000 3.000
RTB C11 C21 N4 120.000 3.000
RTB C21 C11 N2 120.000 3.000
RTB C21 C11 C10 120.000 3.000
RTB N2 C11 C10 120.000 3.000
RTB C11 N2 RU 120.000 3.000
RTB C11 N2 C7 120.000 3.000
RTB RU N2 C7 120.000 3.000
RTB C21 N4 RU 120.000 3.000
RTB C21 N4 C17 120.000 3.000
RTB RU N4 C17 120.000 3.000
RTB N4 RU N5 98.713 3.000
RTB N4 RU N6 100.572 3.000
RTB N4 RU N2 82.881 3.000
RTB N4 RU N3 177.128 3.000
RTB N5 RU N6 160.686 3.000
RTB N2 RU N3 94.457 3.000
RTB N5 RU N2 86.966 3.000
RTB N6 RU N2 94.362 3.000
RTB N5 RU N3 80.024 3.000
RTB N6 RU N3 80.663 3.000
RTB RU N5 C23 120.000 3.000
RTB RU N5 C22 120.000 3.000
RTB C23 N5 C22 120.000 3.000
RTB N5 C23 H231 120.000 3.000
RTB N5 C23 C24 120.000 3.000
RTB H231 C23 C24 120.000 3.000
RTB C23 C24 H241 120.000 3.000
RTB C23 C24 C25 120.000 3.000
RTB H241 C24 C25 120.000 3.000
RTB C24 C25 H251 120.000 3.000
RTB C24 C25 C26 120.000 3.000
RTB H251 C25 C26 120.000 3.000
RTB C25 C26 H261 120.000 3.000
RTB C25 C26 C22 120.000 3.000
RTB H261 C26 C22 120.000 3.000
RTB C26 C22 C12 120.000 3.000
RTB C26 C22 N5 120.000 3.000
RTB C12 C22 N5 120.000 3.000
RTB C22 C12 N3 120.000 3.000
RTB C22 C12 C13 120.000 3.000
RTB N3 C12 C13 120.000 3.000
RTB RU N6 C28 120.000 3.000
RTB RU N6 C27 120.000 3.000
RTB C28 N6 C27 120.000 3.000
RTB N6 C28 H281 120.000 3.000
RTB N6 C28 C29 120.000 3.000
RTB H281 C28 C29 120.000 3.000
RTB C28 C29 H291 120.000 3.000
RTB C28 C29 C30 120.000 3.000
RTB H291 C29 C30 120.000 3.000
RTB C29 C30 H301 120.000 3.000
RTB C29 C30 C31 120.000 3.000
RTB H301 C30 C31 120.000 3.000
RTB C30 C31 H311 120.000 3.000
RTB C30 C31 C27 120.000 3.000
RTB H311 C31 C27 120.000 3.000
RTB C31 C27 C16 120.000 3.000
RTB C31 C27 N6 120.000 3.000
RTB C16 C27 N6 120.000 3.000
RTB C27 C16 N3 120.000 3.000
RTB C27 C16 C15 120.000 3.000
RTB N3 C16 C15 120.000 3.000
RTB C16 N3 RU 120.000 3.000
RTB C16 N3 C12 120.000 3.000
RTB RU N3 C12 120.000 3.000
RTB C16 C15 H151 120.000 3.000
RTB C16 C15 C14 120.000 3.000
RTB H151 C15 C14 120.000 3.000
RTB C15 C14 H141 120.000 3.000
RTB C15 C14 C13 120.000 3.000
RTB H141 C14 C13 120.000 3.000
RTB C14 C13 H131 120.000 3.000
RTB C14 C13 C12 120.000 3.000
RTB H131 C13 C12 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
RTB CONST_1 H331 C33 C10 C9 0.000 0.000 0
RTB CONST_2 C33 C10 C11 C21 -2.119 0.000 0
RTB CONST_3 C33 C10 C9 C8 180.000 0.000 0
RTB CONST_4 C10 C9 C8 C7 0.000 0.000 0
RTB CONST_5 C9 C8 C7 N2 0.000 0.000 0
RTB CONST_6 H331 C33 C32 C20 180.000 0.000 0
RTB CONST_7 C33 C32 C20 C21 0.000 0.000 0
RTB CONST_8 C32 C20 C19 C18 180.000 0.000 0
RTB CONST_9 C20 C19 C18 C17 0.000 0.000 0
RTB CONST_10 C19 C18 C17 N4 0.000 0.000 0
RTB CONST_11 C32 C20 C21 N4 -179.174 0.000 0
RTB CONST_12 C20 C21 C11 N2 -179.109 0.000 0
RTB CONST_13 C21 C11 N2 RU 0.000 0.000 0
RTB CONST_14 C11 N2 C7 C8 0.000 0.000 0
RTB CONST_15 C20 C21 N4 RU 180.000 0.000 0
RTB CONST_16 C21 N4 C17 C18 0.000 0.000 0
RTB var_1 C21 N4 RU N6 93.173 20.000 1
RTB CONST_17 N4 RU N2 C11 -0.522 0.000 0
RTB var_2 N4 RU N3 C16 92.927 20.000 1
RTB var_3 N4 RU N5 C23 -3.164 20.000 1
RTB CONST_18 RU N5 C22 C26 180.000 0.000 0
RTB CONST_19 RU N5 C23 C24 180.000 0.000 0
RTB CONST_20 N5 C23 C24 C25 0.000 0.000 0
RTB CONST_21 C23 C24 C25 C26 0.000 0.000 0
RTB CONST_22 C24 C25 C26 C22 0.000 0.000 0
RTB CONST_23 C25 C26 C22 C12 180.000 0.000 0
RTB CONST_24 C26 C22 C12 N3 180.000 0.000 0
RTB CONST_25 C22 C12 C13 C14 180.000 0.000 0
RTB var_4 N4 RU N6 C28 2.752 20.000 1
RTB CONST_26 RU N6 C27 C31 180.000 0.000 0
RTB CONST_27 RU N6 C28 C29 180.000 0.000 0
RTB CONST_28 N6 C28 C29 C30 0.000 0.000 0
RTB CONST_29 C28 C29 C30 C31 0.000 0.000 0
RTB CONST_30 C29 C30 C31 C27 0.000 0.000 0
RTB CONST_31 C30 C31 C27 C16 180.000 0.000 0
RTB CONST_32 C31 C27 C16 C15 0.000 0.000 0
RTB CONST_33 C27 C16 N3 RU 0.000 0.000 0
RTB CONST_34 C16 N3 C12 C22 180.000 0.000 0
RTB CONST_35 C27 C16 C15 C14 180.000 0.000 0
RTB CONST_36 C16 C15 C14 C13 0.000 0.000 0
RTB CONST_37 C15 C14 C13 C12 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
RTB plan-1 N2 0.020
RTB plan-1 RU 0.020
RTB plan-1 C7 0.020
RTB plan-1 C11 0.020
RTB plan-1 C8 0.020
RTB plan-1 C9 0.020
RTB plan-1 H71 0.020
RTB plan-1 H81 0.020
RTB plan-1 C10 0.020
RTB plan-1 H91 0.020
RTB plan-1 C33 0.020
RTB plan-1 C20 0.020
RTB plan-1 C21 0.020
RTB plan-1 C32 0.020
RTB plan-1 C19 0.020
RTB plan-1 N4 0.020
RTB plan-1 H321 0.020
RTB plan-1 H331 0.020
RTB plan-1 C17 0.020
RTB plan-1 C18 0.020
RTB plan-1 H171 0.020
RTB plan-1 H181 0.020
RTB plan-1 H191 0.020
RTB plan-2 N3 0.020
RTB plan-2 RU 0.020
RTB plan-2 C12 0.020
RTB plan-2 C16 0.020
RTB plan-2 C13 0.020
RTB plan-2 C14 0.020
RTB plan-2 C15 0.020
RTB plan-2 C22 0.020
RTB plan-2 H131 0.020
RTB plan-2 H141 0.020
RTB plan-2 H151 0.020
RTB plan-2 C27 0.020
RTB plan-2 N5 0.020
RTB plan-2 C23 0.020
RTB plan-2 C24 0.020
RTB plan-2 C25 0.020
RTB plan-2 C26 0.020
RTB plan-2 H231 0.020
RTB plan-2 H241 0.020
RTB plan-2 H251 0.020
RTB plan-2 H261 0.020
RTB plan-2 N6 0.020
RTB plan-2 C28 0.020
RTB plan-2 C29 0.020
RTB plan-2 C30 0.020
RTB plan-2 C31 0.020
RTB plan-2 H281 0.020
RTB plan-2 H291 0.020
RTB plan-2 H301 0.020
RTB plan-2 H311 0.020
# ------------------------------------------------------
|
