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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
RR1 RR1 '"5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLA' non-polymer 56 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RR1
#
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
RR1 O42 O OS 0.000 0.000 0.000 0.000
RR1 S35 S ST 0.000 -0.964 0.414 0.959
RR1 O40 O OS 0.000 -1.069 -0.082 2.286
RR1 O39 O OH1 0.000 -0.793 1.920 1.093
RR1 H39 H H 0.000 0.010 2.248 1.481
RR1 C9 C CR6 0.000 -2.535 0.126 0.214
RR1 C3 C CR6 0.000 -3.673 -0.027 1.030
RR1 N2 N N 0.000 -3.551 0.047 2.384
RR1 N1 N N 0.000 -4.591 -0.093 3.133
RR1 C4 C CR6 0.000 -4.468 -0.017 4.492
RR1 C14 C CR16 0.000 -3.219 0.211 5.074
RR1 H14 H H 0.000 -2.343 0.329 4.449
RR1 C13 C CR16 0.000 -3.104 0.286 6.446
RR1 H13 H H 0.000 -2.135 0.464 6.897
RR1 C12 C CR16 0.000 -4.221 0.134 7.247
RR1 H12 H H 0.000 -4.124 0.193 8.324
RR1 C11 C CR16 0.000 -5.462 -0.092 6.679
RR1 H11 H H 0.000 -6.332 -0.213 7.312
RR1 C10 C CR6 0.000 -5.594 -0.164 5.308
RR1 S85 S ST 0.000 -7.175 -0.453 4.587
RR1 O90 O OS 0.000 -7.952 -1.080 5.598
RR1 O92 O OS 0.000 -6.918 -0.991 3.296
RR1 O89 O OH1 0.000 -7.822 0.902 4.348
RR1 H89 H H 0.000 -8.690 0.924 3.960
RR1 C8 C CR16 0.000 -2.631 0.056 -1.136
RR1 HC8 H H 0.000 -1.745 0.176 -1.748
RR1 C7 C CR66 0.000 -3.880 -0.174 -1.746
RR1 C18 C CR16 0.000 -3.997 -0.249 -3.143
RR1 H18 H H 0.000 -3.119 -0.129 -3.766
RR1 C17 C CR6 0.000 -5.213 -0.474 -3.716
RR1 S36 S ST 0.000 -5.341 -0.566 -5.471
RR1 O38 O OS 0.000 -4.040 -0.904 -5.935
RR1 O41 O OS 0.000 -6.525 -1.306 -5.733
RR1 O37 O OH1 0.000 -5.610 0.840 -5.982
RR1 H37 H H 0.000 -5.707 0.967 -6.920
RR1 C16 C CR16 0.000 -6.355 -0.630 -2.938
RR1 H16 H H 0.000 -7.310 -0.807 -3.417
RR1 C15 C CR6 0.000 -6.283 -0.562 -1.561
RR1 C6 C CR66 0.000 -5.037 -0.326 -0.943
RR1 C5 C CR6 0.000 -4.925 -0.256 0.456
RR1 O28 O OH1 0.000 -6.019 -0.405 1.240
RR1 H28 H H 0.000 -6.426 0.459 1.389
RR1 N19 N NH1 0.000 -7.431 -0.720 -0.789
RR1 H19 H H 0.000 -7.402 -1.280 0.050
RR1 C20 C CR6 0.000 -8.611 -0.109 -1.172
RR1 N25 N NRD6 0.000 -8.630 0.693 -2.232
RR1 C24 C CR6 0.000 -9.762 1.284 -2.597
RR1 NL1 N NH2 0.000 -9.781 2.121 -3.695
RR1 HL12 H H 0.000 -8.934 2.293 -4.226
RR1 HL11 H H 0.000 -10.643 2.574 -3.982
RR1 N23 N NRD6 0.000 -10.879 1.067 -1.908
RR1 C22 C CR6 0.000 -10.860 0.261 -0.851
RR1 N21 N NRD6 0.000 -9.726 -0.327 -0.483
RR1 NL2 N NH2 0.000 -12.019 0.033 -0.137
RR1 HL22 H H 0.000 -12.014 -0.582 0.671
RR1 HL21 H H 0.000 -12.889 0.478 -0.411
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
RR1 O42 n/a S35 START
RR1 S35 O42 C9 .
RR1 O40 S35 . .
RR1 O39 S35 H39 .
RR1 H39 O39 . .
RR1 C9 S35 C8 .
RR1 C3 C9 N2 .
RR1 N2 C3 N1 .
RR1 N1 N2 C4 .
RR1 C4 N1 C10 .
RR1 C14 C4 C13 .
RR1 H14 C14 . .
RR1 C13 C14 C12 .
RR1 H13 C13 . .
RR1 C12 C13 C11 .
RR1 H12 C12 . .
RR1 C11 C12 H11 .
RR1 H11 C11 . .
RR1 C10 C4 S85 .
RR1 S85 C10 O89 .
RR1 O90 S85 . .
RR1 O92 S85 . .
RR1 O89 S85 H89 .
RR1 H89 O89 . .
RR1 C8 C9 C7 .
RR1 HC8 C8 . .
RR1 C7 C8 C18 .
RR1 C18 C7 C17 .
RR1 H18 C18 . .
RR1 C17 C18 C16 .
RR1 S36 C17 O37 .
RR1 O38 S36 . .
RR1 O41 S36 . .
RR1 O37 S36 H37 .
RR1 H37 O37 . .
RR1 C16 C17 C15 .
RR1 H16 C16 . .
RR1 C15 C16 N19 .
RR1 C6 C15 C5 .
RR1 C5 C6 O28 .
RR1 O28 C5 H28 .
RR1 H28 O28 . .
RR1 N19 C15 C20 .
RR1 H19 N19 . .
RR1 C20 N19 N25 .
RR1 N25 C20 C24 .
RR1 C24 N25 N23 .
RR1 NL1 C24 HL11 .
RR1 HL12 NL1 . .
RR1 HL11 NL1 . .
RR1 N23 C24 C22 .
RR1 C22 N23 NL2 .
RR1 N21 C22 . .
RR1 NL2 C22 HL21 .
RR1 HL22 NL2 . .
RR1 HL21 NL2 . END
RR1 C10 C11 . ADD
RR1 C5 C3 . ADD
RR1 C7 C6 . ADD
RR1 C20 N21 . 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
RR1 O89 S85 single 1.635 0.020
RR1 H89 O89 single 0.967 0.020
RR1 O90 S85 double 1.436 0.020
RR1 O92 S85 double 1.436 0.020
RR1 S85 C10 single 1.595 0.020
RR1 C10 C11 double 1.390 0.020
RR1 C10 C4 single 1.487 0.020
RR1 C11 C12 single 1.390 0.020
RR1 H11 C11 single 1.083 0.020
RR1 C12 C13 double 1.390 0.020
RR1 H12 C12 single 1.083 0.020
RR1 C13 C14 single 1.390 0.020
RR1 H13 C13 single 1.083 0.020
RR1 C14 C4 double 1.390 0.020
RR1 H14 C14 single 1.083 0.020
RR1 C4 N1 single 1.400 0.020
RR1 C5 C3 double 1.487 0.020
RR1 C5 C6 single 1.490 0.020
RR1 O28 C5 single 1.362 0.020
RR1 C3 C9 single 1.487 0.020
RR1 N2 C3 single 1.400 0.020
RR1 C8 C9 double 1.390 0.020
RR1 C9 S35 single 1.595 0.020
RR1 C7 C8 single 1.390 0.020
RR1 HC8 C8 single 1.083 0.020
RR1 C7 C6 double 1.490 0.020
RR1 C18 C7 single 1.390 0.020
RR1 C6 C15 single 1.490 0.020
RR1 C15 C16 double 1.390 0.020
RR1 N19 C15 single 1.350 0.020
RR1 C16 C17 single 1.390 0.020
RR1 H16 C16 single 1.083 0.020
RR1 C17 C18 double 1.390 0.020
RR1 S36 C17 single 1.595 0.020
RR1 H18 C18 single 1.083 0.020
RR1 H28 O28 single 0.967 0.020
RR1 O37 S36 single 1.635 0.020
RR1 H37 O37 single 0.967 0.020
RR1 O38 S36 double 1.436 0.020
RR1 O41 S36 double 1.436 0.020
RR1 O39 S35 single 1.635 0.020
RR1 H39 O39 single 0.967 0.020
RR1 O40 S35 double 1.436 0.020
RR1 S35 O42 double 1.436 0.020
RR1 N1 N2 double 1.240 0.020
RR1 C20 N19 single 1.350 0.020
RR1 H19 N19 single 1.010 0.020
RR1 C20 N21 double 1.350 0.020
RR1 N25 C20 single 1.350 0.020
RR1 N21 C22 single 1.350 0.020
RR1 C22 N23 double 1.350 0.020
RR1 NL2 C22 single 1.355 0.020
RR1 N23 C24 single 1.350 0.020
RR1 C24 N25 double 1.350 0.020
RR1 NL1 C24 single 1.355 0.020
RR1 HL11 NL1 single 1.010 0.020
RR1 HL12 NL1 single 1.010 0.020
RR1 HL21 NL2 single 1.010 0.020
RR1 HL22 NL2 single 1.010 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
RR1 O42 S35 O40 109.500 3.000
RR1 O42 S35 O39 109.500 3.000
RR1 O42 S35 C9 109.500 3.000
RR1 O40 S35 O39 109.500 3.000
RR1 O40 S35 C9 109.500 3.000
RR1 O39 S35 C9 109.500 3.000
RR1 S35 O39 H39 120.000 3.000
RR1 S35 C9 C3 120.000 3.000
RR1 S35 C9 C8 120.000 3.000
RR1 C3 C9 C8 120.000 3.000
RR1 C9 C3 N2 120.000 3.000
RR1 C9 C3 C5 120.000 3.000
RR1 N2 C3 C5 120.000 3.000
RR1 C3 N2 N1 120.000 3.000
RR1 N2 N1 C4 120.000 3.000
RR1 N1 C4 C14 120.000 3.000
RR1 N1 C4 C10 120.000 3.000
RR1 C14 C4 C10 120.000 3.000
RR1 C4 C14 H14 120.000 3.000
RR1 C4 C14 C13 120.000 3.000
RR1 H14 C14 C13 120.000 3.000
RR1 C14 C13 H13 120.000 3.000
RR1 C14 C13 C12 120.000 3.000
RR1 H13 C13 C12 120.000 3.000
RR1 C13 C12 H12 120.000 3.000
RR1 C13 C12 C11 120.000 3.000
RR1 H12 C12 C11 120.000 3.000
RR1 C12 C11 H11 120.000 3.000
RR1 C12 C11 C10 120.000 3.000
RR1 H11 C11 C10 120.000 3.000
RR1 C4 C10 S85 120.000 3.000
RR1 C4 C10 C11 120.000 3.000
RR1 S85 C10 C11 120.000 3.000
RR1 C10 S85 O90 109.500 3.000
RR1 C10 S85 O92 109.500 3.000
RR1 C10 S85 O89 109.500 3.000
RR1 O90 S85 O92 109.500 3.000
RR1 O90 S85 O89 109.500 3.000
RR1 O92 S85 O89 109.500 3.000
RR1 S85 O89 H89 120.000 3.000
RR1 C9 C8 HC8 120.000 3.000
RR1 C9 C8 C7 120.000 3.000
RR1 HC8 C8 C7 120.000 3.000
RR1 C8 C7 C18 120.000 3.000
RR1 C8 C7 C6 120.000 3.000
RR1 C18 C7 C6 120.000 3.000
RR1 C7 C18 H18 120.000 3.000
RR1 C7 C18 C17 120.000 3.000
RR1 H18 C18 C17 120.000 3.000
RR1 C18 C17 S36 120.000 3.000
RR1 C18 C17 C16 120.000 3.000
RR1 S36 C17 C16 120.000 3.000
RR1 C17 S36 O38 109.500 3.000
RR1 C17 S36 O41 109.500 3.000
RR1 C17 S36 O37 109.500 3.000
RR1 O38 S36 O41 109.500 3.000
RR1 O38 S36 O37 109.500 3.000
RR1 O41 S36 O37 109.500 3.000
RR1 S36 O37 H37 120.000 3.000
RR1 C17 C16 H16 120.000 3.000
RR1 C17 C16 C15 120.000 3.000
RR1 H16 C16 C15 120.000 3.000
RR1 C16 C15 C6 120.000 3.000
RR1 C16 C15 N19 120.000 3.000
RR1 C6 C15 N19 120.000 3.000
RR1 C15 C6 C5 120.000 3.000
RR1 C15 C6 C7 120.000 3.000
RR1 C5 C6 C7 120.000 3.000
RR1 C6 C5 O28 120.000 3.000
RR1 C6 C5 C3 120.000 3.000
RR1 O28 C5 C3 120.000 3.000
RR1 C5 O28 H28 109.470 3.000
RR1 C15 N19 H19 120.000 3.000
RR1 C15 N19 C20 120.000 3.000
RR1 H19 N19 C20 120.000 3.000
RR1 N19 C20 N25 120.000 3.000
RR1 N19 C20 N21 120.000 3.000
RR1 N25 C20 N21 120.000 3.000
RR1 C20 N25 C24 120.000 3.000
RR1 N25 C24 NL1 120.000 3.000
RR1 N25 C24 N23 120.000 3.000
RR1 NL1 C24 N23 120.000 3.000
RR1 C24 NL1 HL12 120.000 3.000
RR1 C24 NL1 HL11 120.000 3.000
RR1 HL12 NL1 HL11 120.000 3.000
RR1 C24 N23 C22 120.000 3.000
RR1 N23 C22 N21 120.000 3.000
RR1 N23 C22 NL2 120.000 3.000
RR1 N21 C22 NL2 120.000 3.000
RR1 C22 N21 C20 120.000 3.000
RR1 C22 NL2 HL22 120.000 3.000
RR1 C22 NL2 HL21 120.000 3.000
RR1 HL22 NL2 HL21 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
RR1 var_1 O42 S35 O39 H39 -67.364 20.000 1
RR1 var_2 O42 S35 C9 C8 -22.600 20.000 1
RR1 CONST_1 S35 C9 C3 N2 0.000 0.000 0
RR1 var_3 C9 C3 N2 N1 179.974 20.000 1
RR1 CONST_2 C3 N2 N1 C4 -179.925 0.000 0
RR1 var_4 N2 N1 C4 C10 179.794 20.000 1
RR1 CONST_3 N1 C4 C14 C13 180.000 0.000 0
RR1 CONST_4 C4 C14 C13 C12 0.000 0.000 0
RR1 CONST_5 C14 C13 C12 C11 0.000 0.000 0
RR1 CONST_6 C13 C12 C11 C10 0.000 0.000 0
RR1 CONST_7 N1 C4 C10 S85 0.000 0.000 0
RR1 CONST_8 C4 C10 C11 C12 0.000 0.000 0
RR1 var_5 C4 C10 S85 O89 -90.538 20.000 1
RR1 var_6 C10 S85 O89 H89 -179.998 20.000 1
RR1 CONST_9 S35 C9 C8 C7 180.000 0.000 0
RR1 CONST_10 C9 C8 C7 C18 180.000 0.000 0
RR1 CONST_11 C8 C7 C6 C15 180.000 0.000 0
RR1 CONST_12 C8 C7 C18 C17 180.000 0.000 0
RR1 CONST_13 C7 C18 C17 C16 0.000 0.000 0
RR1 var_7 C18 C17 S36 O37 -89.991 20.000 1
RR1 var_8 C17 S36 O37 H37 179.980 20.000 1
RR1 CONST_14 C18 C17 C16 C15 0.000 0.000 0
RR1 CONST_15 C17 C16 C15 N19 180.000 0.000 0
RR1 CONST_16 C16 C15 C6 C5 180.000 0.000 0
RR1 CONST_17 C15 C6 C5 O28 0.000 0.000 0
RR1 CONST_18 C6 C5 C3 C9 0.000 0.000 0
RR1 var_9 C6 C5 O28 H28 -89.723 20.000 1
RR1 var_10 C16 C15 N19 C20 -42.491 20.000 1
RR1 var_11 C15 N19 C20 N25 -4.049 20.000 1
RR1 CONST_19 N19 C20 N21 C22 180.000 0.000 0
RR1 CONST_20 N19 C20 N25 C24 180.000 0.000 0
RR1 CONST_21 C20 N25 C24 N23 0.000 0.000 0
RR1 CONST_22 N25 C24 NL1 HL11 179.745 0.000 0
RR1 CONST_23 N25 C24 N23 C22 0.000 0.000 0
RR1 CONST_24 C24 N23 C22 NL2 180.000 0.000 0
RR1 CONST_25 N23 C22 N21 C20 0.000 0.000 0
RR1 CONST_26 N23 C22 NL2 HL21 -0.064 0.000 0
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
RR1 chir_01 S85 O89 O90 O92 negativ
RR1 chir_02 S36 C17 O37 O38 negativ
RR1 chir_03 S35 C9 O39 O40 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
RR1 plan-1 C10 0.020
RR1 plan-1 S85 0.020
RR1 plan-1 C11 0.020
RR1 plan-1 C4 0.020
RR1 plan-1 C12 0.020
RR1 plan-1 C13 0.020
RR1 plan-1 C14 0.020
RR1 plan-1 H11 0.020
RR1 plan-1 H12 0.020
RR1 plan-1 H13 0.020
RR1 plan-1 H14 0.020
RR1 plan-1 N1 0.020
RR1 plan-2 C5 0.020
RR1 plan-2 C3 0.020
RR1 plan-2 C6 0.020
RR1 plan-2 O28 0.020
RR1 plan-2 C9 0.020
RR1 plan-2 C8 0.020
RR1 plan-2 N2 0.020
RR1 plan-2 S35 0.020
RR1 plan-2 C7 0.020
RR1 plan-2 HC8 0.020
RR1 plan-2 C18 0.020
RR1 plan-2 C15 0.020
RR1 plan-2 C16 0.020
RR1 plan-2 C17 0.020
RR1 plan-2 N19 0.020
RR1 plan-2 H16 0.020
RR1 plan-2 S36 0.020
RR1 plan-2 H18 0.020
RR1 plan-2 H19 0.020
RR1 plan-3 N1 0.020
RR1 plan-3 C4 0.020
RR1 plan-3 N2 0.020
RR1 plan-3 C3 0.020
RR1 plan-4 N19 0.020
RR1 plan-4 C15 0.020
RR1 plan-4 C20 0.020
RR1 plan-4 H19 0.020
RR1 plan-5 C20 0.020
RR1 plan-5 N19 0.020
RR1 plan-5 N21 0.020
RR1 plan-5 N25 0.020
RR1 plan-5 C22 0.020
RR1 plan-5 N23 0.020
RR1 plan-5 C24 0.020
RR1 plan-5 NL2 0.020
RR1 plan-5 NL1 0.020
RR1 plan-5 H19 0.020
RR1 plan-5 HL22 0.020
RR1 plan-5 HL21 0.020
RR1 plan-5 HL12 0.020
RR1 plan-5 HL11 0.020
RR1 plan-6 NL1 0.020
RR1 plan-6 C24 0.020
RR1 plan-6 HL11 0.020
RR1 plan-6 HL12 0.020
RR1 plan-7 NL2 0.020
RR1 plan-7 C22 0.020
RR1 plan-7 HL21 0.020
RR1 plan-7 HL22 0.020
# ------------------------------------------------------
|
