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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
TRL TRL '"{1-[2-(1-FORMYL-PROPYL)-3-METHANESU' non-polymer 64 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRL
#
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
TRL O3 O O 0.000 0.000 0.000 0.000
TRL C11 C C 0.000 -0.728 0.936 -0.264
TRL O6 O O2 0.000 -0.597 1.582 -1.438
TRL C15 C CT 0.000 0.413 1.158 -2.391
TRL C25 C CH3 0.000 0.157 -0.295 -2.793
TRL H253 H H 0.000 0.894 -0.606 -3.487
TRL H252 H H 0.000 0.200 -0.914 -1.934
TRL H251 H H 0.000 -0.801 -0.376 -3.237
TRL C26 C CH3 0.000 1.798 1.272 -1.749
TRL H263 H H 0.000 1.842 0.655 -0.889
TRL H262 H H 0.000 2.537 0.963 -2.443
TRL H261 H H 0.000 1.977 2.278 -1.470
TRL C21 C CH3 0.000 0.351 2.049 -3.632
TRL H213 H H 0.000 -0.607 1.970 -4.077
TRL H212 H H 0.000 0.528 3.056 -3.354
TRL H211 H H 0.000 1.089 1.741 -4.327
TRL N1 N NH1 0.000 -1.666 1.330 0.619
TRL HN1 H H 0.000 -2.270 2.109 0.400
TRL C5 C CH1 0.000 -1.809 0.628 1.897
TRL HC5 H H 0.000 -1.514 -0.423 1.773
TRL C6 C CH1 0.000 -0.911 1.289 2.946
TRL HC6 H H 0.000 0.129 1.289 2.590
TRL C7 C CH3 0.000 -1.000 0.509 4.258
TRL HC73 H H 0.000 -0.604 -0.464 4.120
TRL HC72 H H 0.000 -0.445 1.012 5.007
TRL HC71 H H 0.000 -2.013 0.438 4.559
TRL C13 C CH3 0.000 -1.372 2.729 3.176
TRL H133 H H 0.000 -1.312 3.271 2.267
TRL H132 H H 0.000 -2.374 2.730 3.520
TRL H131 H H 0.000 -0.751 3.189 3.901
TRL C2 C C 0.000 -3.244 0.696 2.351
TRL O2 O O 0.000 -3.508 1.075 3.472
TRL N10 N N 0.000 -4.234 0.338 1.510
TRL C9 C CH2 0.000 -4.132 0.272 0.038
TRL HC91 H H 0.000 -3.734 -0.688 -0.297
TRL HC92 H H 0.000 -3.514 1.079 -0.361
TRL C12 C CH2 0.000 -5.586 0.435 -0.467
TRL H121 H H 0.000 -5.755 -0.015 -1.448
TRL H122 H H 0.000 -5.923 1.474 -0.482
TRL C14 C CH1 0.000 -6.380 -0.352 0.608
TRL H14 H H 0.000 -6.372 -1.429 0.386
TRL N3 N NH1 0.000 -7.755 0.146 0.710
TRL HN3 H H 0.000 -7.926 1.129 0.863
TRL S1 S ST 0.000 -9.028 -0.904 0.575
TRL O5 O OS 0.000 -10.152 -0.070 0.817
TRL C1 C CH3 0.000 -8.752 -2.066 1.939
TRL HC13 H H 0.000 -7.811 -2.566 1.835
TRL HC12 H H 0.000 -8.751 -1.561 2.882
TRL HC11 H H 0.000 -9.517 -2.814 1.969
TRL O4 O OS 0.000 -8.799 -1.515 -0.689
TRL C8 C CH1 0.000 -5.595 -0.057 1.902
TRL HC8 H H 0.000 -6.077 0.763 2.453
TRL C27 C CH1 0.000 -5.543 -1.310 2.777
TRL H27 H H 0.000 -6.563 -1.682 2.945
TRL C28 C C1 0.000 -4.728 -2.372 2.083
TRL H28 H H 0.000 -3.697 -2.183 1.835
TRL O1 O O 0.000 -5.232 -3.434 1.806
TRL C3 C CH2 0.000 -4.895 -0.967 4.120
TRL HC31 H H 0.000 -3.881 -0.599 3.952
TRL HC32 H H 0.000 -4.857 -1.863 4.744
TRL C4 C CH3 0.000 -5.721 0.110 4.824
TRL HC43 H H 0.000 -5.759 0.981 4.220
TRL HC42 H H 0.000 -6.706 -0.245 4.988
TRL HC41 H H 0.000 -5.275 0.350 5.755
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
TRL O3 n/a C11 START
TRL C11 O3 N1 .
TRL O6 C11 C15 .
TRL C15 O6 C21 .
TRL C25 C15 H251 .
TRL H253 C25 . .
TRL H252 C25 . .
TRL H251 C25 . .
TRL C26 C15 H261 .
TRL H263 C26 . .
TRL H262 C26 . .
TRL H261 C26 . .
TRL C21 C15 H211 .
TRL H213 C21 . .
TRL H212 C21 . .
TRL H211 C21 . .
TRL N1 C11 C5 .
TRL HN1 N1 . .
TRL C5 N1 C2 .
TRL HC5 C5 . .
TRL C6 C5 C13 .
TRL HC6 C6 . .
TRL C7 C6 HC71 .
TRL HC73 C7 . .
TRL HC72 C7 . .
TRL HC71 C7 . .
TRL C13 C6 H131 .
TRL H133 C13 . .
TRL H132 C13 . .
TRL H131 C13 . .
TRL C2 C5 N10 .
TRL O2 C2 . .
TRL N10 C2 C9 .
TRL C9 N10 C12 .
TRL HC91 C9 . .
TRL HC92 C9 . .
TRL C12 C9 C14 .
TRL H121 C12 . .
TRL H122 C12 . .
TRL C14 C12 C8 .
TRL H14 C14 . .
TRL N3 C14 S1 .
TRL HN3 N3 . .
TRL S1 N3 O4 .
TRL O5 S1 . .
TRL C1 S1 HC11 .
TRL HC13 C1 . .
TRL HC12 C1 . .
TRL HC11 C1 . .
TRL O4 S1 . .
TRL C8 C14 C27 .
TRL HC8 C8 . .
TRL C27 C8 C3 .
TRL H27 C27 . .
TRL C28 C27 O1 .
TRL H28 C28 . .
TRL O1 C28 . .
TRL C3 C27 C4 .
TRL HC31 C3 . .
TRL HC32 C3 . .
TRL C4 C3 HC41 .
TRL HC43 C4 . .
TRL HC42 C4 . .
TRL HC41 C4 . END
TRL C8 N10 . 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
TRL O1 C28 double 1.220 0.020
TRL C28 C27 single 1.510 0.020
TRL H28 C28 single 1.077 0.020
TRL C3 C27 single 1.524 0.020
TRL C27 C8 single 1.524 0.020
TRL H27 C27 single 1.099 0.020
TRL C4 C3 single 1.513 0.020
TRL HC31 C3 single 1.092 0.020
TRL HC32 C3 single 1.092 0.020
TRL HC41 C4 single 1.059 0.020
TRL HC42 C4 single 1.059 0.020
TRL HC43 C4 single 1.059 0.020
TRL C8 N10 single 1.455 0.020
TRL C8 C14 single 1.524 0.020
TRL HC8 C8 single 1.099 0.020
TRL C9 N10 single 1.455 0.020
TRL N10 C2 single 1.330 0.020
TRL C12 C9 single 1.524 0.020
TRL HC91 C9 single 1.092 0.020
TRL HC92 C9 single 1.092 0.020
TRL C14 C12 single 1.524 0.020
TRL H121 C12 single 1.092 0.020
TRL H122 C12 single 1.092 0.020
TRL N3 C14 single 1.450 0.020
TRL H14 C14 single 1.099 0.020
TRL S1 N3 single 1.600 0.020
TRL HN3 N3 single 1.010 0.020
TRL O4 S1 double 1.436 0.020
TRL O5 S1 double 1.436 0.020
TRL C1 S1 single 1.662 0.020
TRL HC11 C1 single 1.059 0.020
TRL HC12 C1 single 1.059 0.020
TRL HC13 C1 single 1.059 0.020
TRL O2 C2 double 1.220 0.020
TRL C2 C5 single 1.500 0.020
TRL C6 C5 single 1.524 0.020
TRL C5 N1 single 1.450 0.020
TRL HC5 C5 single 1.099 0.020
TRL C13 C6 single 1.524 0.020
TRL C7 C6 single 1.524 0.020
TRL HC6 C6 single 1.099 0.020
TRL H131 C13 single 1.059 0.020
TRL H132 C13 single 1.059 0.020
TRL H133 C13 single 1.059 0.020
TRL HC71 C7 single 1.059 0.020
TRL HC72 C7 single 1.059 0.020
TRL HC73 C7 single 1.059 0.020
TRL N1 C11 single 1.330 0.020
TRL HN1 N1 single 1.010 0.020
TRL C11 O3 double 1.220 0.020
TRL O6 C11 single 1.454 0.020
TRL C15 O6 single 1.426 0.020
TRL C21 C15 single 1.524 0.020
TRL C26 C15 single 1.524 0.020
TRL C25 C15 single 1.524 0.020
TRL H211 C21 single 1.059 0.020
TRL H212 C21 single 1.059 0.020
TRL H213 C21 single 1.059 0.020
TRL H261 C26 single 1.059 0.020
TRL H262 C26 single 1.059 0.020
TRL H263 C26 single 1.059 0.020
TRL H251 C25 single 1.059 0.020
TRL H252 C25 single 1.059 0.020
TRL H253 C25 single 1.059 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
TRL O3 C11 O6 119.000 3.000
TRL O3 C11 N1 123.000 3.000
TRL O6 C11 N1 118.000 3.000
TRL C11 O6 C15 120.000 3.000
TRL O6 C15 C25 109.470 3.000
TRL O6 C15 C26 109.470 3.000
TRL O6 C15 C21 109.470 3.000
TRL C25 C15 C26 111.000 3.000
TRL C25 C15 C21 111.000 3.000
TRL C26 C15 C21 111.000 3.000
TRL C15 C25 H253 109.470 3.000
TRL C15 C25 H252 109.470 3.000
TRL C15 C25 H251 109.470 3.000
TRL H253 C25 H252 109.470 3.000
TRL H253 C25 H251 109.470 3.000
TRL H252 C25 H251 109.470 3.000
TRL C15 C26 H263 109.470 3.000
TRL C15 C26 H262 109.470 3.000
TRL C15 C26 H261 109.470 3.000
TRL H263 C26 H262 109.470 3.000
TRL H263 C26 H261 109.470 3.000
TRL H262 C26 H261 109.470 3.000
TRL C15 C21 H213 109.470 3.000
TRL C15 C21 H212 109.470 3.000
TRL C15 C21 H211 109.470 3.000
TRL H213 C21 H212 109.470 3.000
TRL H213 C21 H211 109.470 3.000
TRL H212 C21 H211 109.470 3.000
TRL C11 N1 HN1 120.000 3.000
TRL C11 N1 C5 121.500 3.000
TRL HN1 N1 C5 118.500 3.000
TRL N1 C5 HC5 108.550 3.000
TRL N1 C5 C6 110.000 3.000
TRL N1 C5 C2 111.600 3.000
TRL HC5 C5 C6 108.340 3.000
TRL HC5 C5 C2 108.810 3.000
TRL C6 C5 C2 109.470 3.000
TRL C5 C6 HC6 108.340 3.000
TRL C5 C6 C7 111.000 3.000
TRL C5 C6 C13 111.000 3.000
TRL HC6 C6 C7 108.340 3.000
TRL HC6 C6 C13 108.340 3.000
TRL C7 C6 C13 111.000 3.000
TRL C6 C7 HC73 109.470 3.000
TRL C6 C7 HC72 109.470 3.000
TRL C6 C7 HC71 109.470 3.000
TRL HC73 C7 HC72 109.470 3.000
TRL HC73 C7 HC71 109.470 3.000
TRL HC72 C7 HC71 109.470 3.000
TRL C6 C13 H133 109.470 3.000
TRL C6 C13 H132 109.470 3.000
TRL C6 C13 H131 109.470 3.000
TRL H133 C13 H132 109.470 3.000
TRL H133 C13 H131 109.470 3.000
TRL H132 C13 H131 109.470 3.000
TRL C5 C2 O2 120.500 3.000
TRL C5 C2 N10 116.500 3.000
TRL O2 C2 N10 123.000 3.000
TRL C2 N10 C9 127.000 3.000
TRL C2 N10 C8 121.000 3.000
TRL C9 N10 C8 112.000 3.000
TRL N10 C9 HC91 109.470 3.000
TRL N10 C9 HC92 109.470 3.000
TRL N10 C9 C12 105.000 3.000
TRL HC91 C9 HC92 107.900 3.000
TRL HC91 C9 C12 109.470 3.000
TRL HC92 C9 C12 109.470 3.000
TRL C9 C12 H121 109.470 3.000
TRL C9 C12 H122 109.470 3.000
TRL C9 C12 C14 111.000 3.000
TRL H121 C12 H122 107.900 3.000
TRL H121 C12 C14 109.470 3.000
TRL H122 C12 C14 109.470 3.000
TRL C12 C14 H14 108.340 3.000
TRL C12 C14 N3 110.000 3.000
TRL C12 C14 C8 111.000 3.000
TRL H14 C14 N3 108.550 3.000
TRL H14 C14 C8 108.340 3.000
TRL N3 C14 C8 110.000 3.000
TRL C14 N3 HN3 118.500 3.000
TRL C14 N3 S1 120.000 3.000
TRL HN3 N3 S1 120.000 3.000
TRL N3 S1 C1 109.500 3.000
TRL N3 S1 O5 109.500 3.000
TRL N3 S1 O4 109.500 3.000
TRL C1 S1 O5 109.500 3.000
TRL C1 S1 O4 109.500 3.000
TRL O5 S1 O4 109.500 3.000
TRL S1 C1 HC13 109.500 3.000
TRL S1 C1 HC12 109.500 3.000
TRL S1 C1 HC11 109.500 3.000
TRL HC13 C1 HC12 109.470 3.000
TRL HC13 C1 HC11 109.470 3.000
TRL HC12 C1 HC11 109.470 3.000
TRL C14 C8 HC8 108.340 3.000
TRL C14 C8 C27 111.000 3.000
TRL C14 C8 N10 105.000 3.000
TRL HC8 C8 C27 108.340 3.000
TRL HC8 C8 N10 109.470 3.000
TRL C27 C8 N10 105.000 3.000
TRL C8 C27 H27 108.340 3.000
TRL C8 C27 C28 109.470 3.000
TRL C8 C27 C3 111.000 3.000
TRL H27 C27 C28 108.810 3.000
TRL H27 C27 C3 108.340 3.000
TRL C28 C27 C3 109.470 3.000
TRL C27 C28 H28 120.000 3.000
TRL C27 C28 O1 120.500 3.000
TRL H28 C28 O1 123.000 3.000
TRL C27 C3 HC31 109.470 3.000
TRL C27 C3 HC32 109.470 3.000
TRL C27 C3 C4 111.000 3.000
TRL HC31 C3 HC32 107.900 3.000
TRL HC31 C3 C4 109.470 3.000
TRL HC32 C3 C4 109.470 3.000
TRL C3 C4 HC43 109.470 3.000
TRL C3 C4 HC42 109.470 3.000
TRL C3 C4 HC41 109.470 3.000
TRL HC43 C4 HC42 109.470 3.000
TRL HC43 C4 HC41 109.470 3.000
TRL HC42 C4 HC41 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
TRL var_1 O3 C11 O6 C15 0.148 20.000 1
TRL var_2 C11 O6 C15 C21 179.931 20.000 1
TRL var_3 O6 C15 C25 H251 60.093 20.000 1
TRL var_4 O6 C15 C26 H261 -60.047 20.000 1
TRL var_5 O6 C15 C21 H211 179.931 20.000 1
TRL CONST_1 O3 C11 N1 C5 0.000 0.000 0
TRL var_6 C11 N1 C5 C2 -149.968 20.000 3
TRL var_7 N1 C5 C6 C13 63.188 20.000 3
TRL var_8 C5 C6 C7 HC71 -55.175 20.000 3
TRL var_9 C5 C6 C13 H131 -179.956 20.000 3
TRL var_10 N1 C5 C2 N10 51.123 20.000 3
TRL CONST_2 C5 C2 N10 C9 0.000 0.000 0
TRL var_11 C2 N10 C9 C12 -150.000 20.000 1
TRL var_12 N10 C9 C12 C14 -30.000 20.000 3
TRL var_13 C9 C12 C14 C8 30.000 20.000 3
TRL var_14 C12 C14 N3 S1 126.433 20.000 3
TRL var_15 C14 N3 S1 O4 -56.229 20.000 1
TRL var_16 N3 S1 C1 HC11 179.955 20.000 1
TRL var_17 C12 C14 C8 C27 -150.000 20.000 3
TRL var_18 C14 C8 N10 C2 180.000 20.000 3
TRL var_19 C14 C8 C27 C3 -173.921 20.000 3
TRL var_20 C8 C27 C28 O1 -120.037 20.000 1
TRL var_21 C8 C27 C3 C4 60.025 20.000 3
TRL var_22 C27 C3 C4 HC41 179.986 20.000 3
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
TRL chir_01 C27 C28 C3 C8 negativ
TRL chir_02 C8 C27 N10 C14 negativ
TRL chir_03 C14 C8 C12 N3 positiv
TRL chir_04 S1 N3 O4 O5 positiv
TRL chir_05 C5 C2 C6 N1 positiv
TRL chir_06 C6 C5 C13 C7 negativ
TRL chir_07 C15 O6 C21 C26 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
TRL plan-1 C28 0.020
TRL plan-1 O1 0.020
TRL plan-1 C27 0.020
TRL plan-1 H28 0.020
TRL plan-2 N10 0.020
TRL plan-2 C8 0.020
TRL plan-2 C9 0.020
TRL plan-2 C2 0.020
TRL plan-3 N3 0.020
TRL plan-3 C14 0.020
TRL plan-3 S1 0.020
TRL plan-3 HN3 0.020
TRL plan-4 C2 0.020
TRL plan-4 N10 0.020
TRL plan-4 O2 0.020
TRL plan-4 C5 0.020
TRL plan-5 N1 0.020
TRL plan-5 C5 0.020
TRL plan-5 C11 0.020
TRL plan-5 HN1 0.020
TRL plan-6 C11 0.020
TRL plan-6 N1 0.020
TRL plan-6 O3 0.020
TRL plan-6 O6 0.020
TRL plan-6 HN1 0.020
# ------------------------------------------------------
|
