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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
GTH GTH '3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOX' non-polymer 64 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GTH
#
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
GTH O11 O O 0.000 0.000 0.000 0.000
GTH C13 C C 0.000 -0.373 0.929 -0.685
GTH C14 C CH3 0.000 0.637 1.832 -1.345
GTH H143 H H 0.000 0.507 1.800 -2.396
GTH H142 H H 0.000 0.500 2.826 -1.003
GTH H141 H H 0.000 1.615 1.508 -1.101
GTH N N NH1 0.000 -1.690 1.152 -0.856
GTH HN H H 0.000 -2.001 1.925 -1.427
GTH C9 C CH1 0.000 -2.673 0.274 -0.216
GTH H9 H H 0.000 -2.250 -0.735 -0.109
GTH C8 C CH1 0.000 -3.029 0.828 1.166
GTH H8 H H 0.000 -3.474 1.827 1.055
GTH O7 O O2 0.000 -3.964 -0.038 1.805
GTH O8 O O2 0.000 -1.847 0.921 1.961
GTH CB C CH1 0.000 -2.242 1.445 3.231
GTH HB H H 0.000 -3.274 1.136 3.449
GTH CG C CH3 0.000 -2.164 2.972 3.199
GTH HG3 H H 0.000 -2.810 3.344 2.446
GTH HG2 H H 0.000 -2.457 3.361 4.139
GTH HG1 H H 0.000 -1.169 3.271 2.989
GTH CA C CH1 0.000 -1.308 0.908 4.317
GTH HA H H 0.000 -1.613 1.310 5.293
GTH C C C 0.000 -1.386 -0.596 4.348
GTH OXT O OC -0.500 -2.226 -1.164 5.081
GTH O O OC -0.500 -0.612 -1.277 3.640
GTH N1 N NH2 0.000 0.070 1.320 4.026
GTH HN12 H H 0.000 0.583 1.891 4.688
GTH HN11 H H 0.000 0.516 1.037 3.162
GTH C10 C CH1 0.000 -3.941 0.211 -1.072
GTH H10 H H 0.000 -4.306 1.229 -1.266
GTH C11 C CH1 0.000 -5.008 -0.581 -0.309
GTH H11 H H 0.000 -5.959 -0.539 -0.858
GTH O9 O OH1 0.000 -4.592 -1.941 -0.176
GTH HO9 H H 0.000 -5.264 -2.436 0.311
GTH C7 C CH1 0.000 -5.189 0.036 1.079
GTH H7 H H 0.000 -5.488 1.089 0.975
GTH C12 C CH2 0.000 -6.277 -0.728 1.836
GTH H121 H H 0.000 -5.981 -1.774 1.940
GTH H122 H H 0.000 -7.216 -0.671 1.280
GTH O10 O OH1 0.000 -6.453 -0.150 3.130
GTH HOA H H 0.000 -7.141 -0.633 3.608
GTH O2 O O2 0.000 -3.655 -0.440 -2.311
GTH C2 C CH1 0.000 -4.554 0.103 -3.281
GTH H2 H H 0.000 -4.391 1.187 -3.362
GTH O1 O O2 0.000 -5.897 -0.145 -2.874
GTH C3 C CH1 0.000 -4.295 -0.553 -4.639
GTH H3 H H 0.000 -4.481 -1.633 -4.566
GTH O3 O OH1 0.000 -2.939 -0.326 -5.029
GTH HO3 H H 0.000 -2.346 -0.715 -4.372
GTH C4 C CH1 0.000 -5.238 0.061 -5.678
GTH H4 H H 0.000 -4.984 1.120 -5.828
GTH O4 O OH1 0.000 -5.115 -0.641 -6.916
GTH HO4 H H 0.000 -4.207 -0.567 -7.239
GTH C5 C CH1 0.000 -6.676 -0.054 -5.163
GTH H5 H H 0.000 -7.354 0.482 -5.841
GTH O5 O OH1 0.000 -7.055 -1.429 -5.099
GTH HO5 H H 0.000 -7.004 -1.818 -5.982
GTH C1 C CH1 0.000 -6.756 0.565 -3.765
GTH H1 H H 0.000 -6.444 1.618 -3.813
GTH C6 C CH2 0.000 -8.196 0.484 -3.255
GTH H61 H H 0.000 -8.505 -0.563 -3.206
GTH H62 H H 0.000 -8.854 1.025 -3.937
GTH O6 O OH1 0.000 -8.274 1.066 -1.953
GTH HO6 H H 0.000 -9.184 1.016 -1.632
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
GTH O11 n/a C13 START
GTH C13 O11 N .
GTH C14 C13 H141 .
GTH H143 C14 . .
GTH H142 C14 . .
GTH H141 C14 . .
GTH N C13 C9 .
GTH HN N . .
GTH C9 N C10 .
GTH H9 C9 . .
GTH C8 C9 O8 .
GTH H8 C8 . .
GTH O7 C8 . .
GTH O8 C8 CB .
GTH CB O8 CA .
GTH HB CB . .
GTH CG CB HG1 .
GTH HG3 CG . .
GTH HG2 CG . .
GTH HG1 CG . .
GTH CA CB N1 .
GTH HA CA . .
GTH C CA O .
GTH OXT C . .
GTH O C . .
GTH N1 CA HN11 .
GTH HN12 N1 . .
GTH HN11 N1 . .
GTH C10 C9 O2 .
GTH H10 C10 . .
GTH C11 C10 C7 .
GTH H11 C11 . .
GTH O9 C11 HO9 .
GTH HO9 O9 . .
GTH C7 C11 C12 .
GTH H7 C7 . .
GTH C12 C7 O10 .
GTH H121 C12 . .
GTH H122 C12 . .
GTH O10 C12 HOA .
GTH HOA O10 . .
GTH O2 C10 C2 .
GTH C2 O2 C3 .
GTH H2 C2 . .
GTH O1 C2 . .
GTH C3 C2 C4 .
GTH H3 C3 . .
GTH O3 C3 HO3 .
GTH HO3 O3 . .
GTH C4 C3 C5 .
GTH H4 C4 . .
GTH O4 C4 HO4 .
GTH HO4 O4 . .
GTH C5 C4 C1 .
GTH H5 C5 . .
GTH O5 C5 HO5 .
GTH HO5 O5 . .
GTH C1 C5 C6 .
GTH H1 C1 . .
GTH C6 C1 O6 .
GTH H61 C6 . .
GTH H62 C6 . .
GTH O6 C6 HO6 .
GTH HO6 O6 . END
GTH C1 O1 . ADD
GTH C7 O7 . 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
GTH C9 N single 1.450 0.020
GTH N C13 single 1.330 0.020
GTH HN N single 1.010 0.020
GTH N1 CA single 1.450 0.020
GTH HN11 N1 single 1.010 0.020
GTH HN12 N1 single 1.010 0.020
GTH C CA single 1.500 0.020
GTH CA CB single 1.524 0.020
GTH HA CA single 1.099 0.020
GTH O C deloc 1.250 0.020
GTH OXT C deloc 1.250 0.020
GTH CG CB single 1.524 0.020
GTH CB O8 single 1.426 0.020
GTH HB CB single 1.099 0.020
GTH HG1 CG single 1.059 0.020
GTH HG2 CG single 1.059 0.020
GTH HG3 CG single 1.059 0.020
GTH C1 O1 single 1.426 0.020
GTH C1 C5 single 1.524 0.020
GTH C6 C1 single 1.524 0.020
GTH H1 C1 single 1.099 0.020
GTH O1 C2 single 1.426 0.020
GTH C2 O2 single 1.426 0.020
GTH C3 C2 single 1.524 0.020
GTH H2 C2 single 1.099 0.020
GTH O2 C10 single 1.426 0.020
GTH O3 C3 single 1.432 0.020
GTH C4 C3 single 1.524 0.020
GTH H3 C3 single 1.099 0.020
GTH HO3 O3 single 0.967 0.020
GTH O4 C4 single 1.432 0.020
GTH C5 C4 single 1.524 0.020
GTH H4 C4 single 1.099 0.020
GTH HO4 O4 single 0.967 0.020
GTH O5 C5 single 1.432 0.020
GTH H5 C5 single 1.099 0.020
GTH HO5 O5 single 0.967 0.020
GTH O6 C6 single 1.432 0.020
GTH H61 C6 single 1.092 0.020
GTH H62 C6 single 1.092 0.020
GTH HO6 O6 single 0.967 0.020
GTH C7 O7 single 1.426 0.020
GTH C7 C11 single 1.524 0.020
GTH C12 C7 single 1.524 0.020
GTH H7 C7 single 1.099 0.020
GTH O7 C8 single 1.426 0.020
GTH O8 C8 single 1.426 0.020
GTH C8 C9 single 1.524 0.020
GTH H8 C8 single 1.099 0.020
GTH C10 C9 single 1.524 0.020
GTH H9 C9 single 1.099 0.020
GTH C11 C10 single 1.524 0.020
GTH H10 C10 single 1.099 0.020
GTH O9 C11 single 1.432 0.020
GTH H11 C11 single 1.099 0.020
GTH HO9 O9 single 0.967 0.020
GTH O10 C12 single 1.432 0.020
GTH H121 C12 single 1.092 0.020
GTH H122 C12 single 1.092 0.020
GTH HOA O10 single 0.967 0.020
GTH C13 O11 double 1.220 0.020
GTH C14 C13 single 1.500 0.020
GTH H141 C14 single 1.059 0.020
GTH H142 C14 single 1.059 0.020
GTH H143 C14 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
GTH O11 C13 C14 123.000 3.000
GTH O11 C13 N 123.000 3.000
GTH C14 C13 N 116.500 3.000
GTH C13 C14 H143 109.470 3.000
GTH C13 C14 H142 109.470 3.000
GTH C13 C14 H141 109.470 3.000
GTH H143 C14 H142 109.470 3.000
GTH H143 C14 H141 109.470 3.000
GTH H142 C14 H141 109.470 3.000
GTH C13 N HN 120.000 3.000
GTH C13 N C9 121.500 3.000
GTH HN N C9 118.500 3.000
GTH N C9 H9 108.550 3.000
GTH N C9 C8 110.000 3.000
GTH N C9 C10 110.000 3.000
GTH H9 C9 C8 108.340 3.000
GTH H9 C9 C10 108.340 3.000
GTH C8 C9 C10 111.000 3.000
GTH C9 C8 H8 108.340 3.000
GTH C9 C8 O7 109.470 3.000
GTH C9 C8 O8 109.470 3.000
GTH H8 C8 O7 109.470 3.000
GTH H8 C8 O8 109.470 3.000
GTH O7 C8 O8 109.470 3.000
GTH C8 O7 C7 111.800 3.000
GTH C8 O8 CB 111.800 3.000
GTH O8 CB HB 109.470 3.000
GTH O8 CB CG 109.470 3.000
GTH O8 CB CA 109.470 3.000
GTH HB CB CG 108.340 3.000
GTH HB CB CA 108.340 3.000
GTH CG CB CA 111.000 3.000
GTH CB CG HG3 109.470 3.000
GTH CB CG HG2 109.470 3.000
GTH CB CG HG1 109.470 3.000
GTH HG3 CG HG2 109.470 3.000
GTH HG3 CG HG1 109.470 3.000
GTH HG2 CG HG1 109.470 3.000
GTH CB CA HA 108.340 3.000
GTH CB CA C 109.470 3.000
GTH CB CA N1 109.470 3.000
GTH HA CA C 108.810 3.000
GTH HA CA N1 109.470 3.000
GTH C CA N1 109.470 3.000
GTH CA C OXT 118.500 3.000
GTH CA C O 118.500 3.000
GTH OXT C O 123.000 3.000
GTH CA N1 HN12 120.000 3.000
GTH CA N1 HN11 120.000 3.000
GTH HN12 N1 HN11 120.000 3.000
GTH C9 C10 H10 108.340 3.000
GTH C9 C10 C11 111.000 3.000
GTH C9 C10 O2 109.470 3.000
GTH H10 C10 C11 108.340 3.000
GTH H10 C10 O2 109.470 3.000
GTH C11 C10 O2 109.470 3.000
GTH C10 C11 H11 108.340 3.000
GTH C10 C11 O9 109.470 3.000
GTH C10 C11 C7 111.000 3.000
GTH H11 C11 O9 109.470 3.000
GTH H11 C11 C7 108.340 3.000
GTH O9 C11 C7 109.470 3.000
GTH C11 O9 HO9 109.470 3.000
GTH C11 C7 H7 108.340 3.000
GTH C11 C7 C12 111.000 3.000
GTH C11 C7 O7 109.470 3.000
GTH H7 C7 C12 108.340 3.000
GTH H7 C7 O7 109.470 3.000
GTH C12 C7 O7 109.470 3.000
GTH C7 C12 H121 109.470 3.000
GTH C7 C12 H122 109.470 3.000
GTH C7 C12 O10 109.470 3.000
GTH H121 C12 H122 107.900 3.000
GTH H121 C12 O10 109.470 3.000
GTH H122 C12 O10 109.470 3.000
GTH C12 O10 HOA 109.470 3.000
GTH C10 O2 C2 111.800 3.000
GTH O2 C2 H2 109.470 3.000
GTH O2 C2 O1 109.470 3.000
GTH O2 C2 C3 109.470 3.000
GTH H2 C2 O1 109.470 3.000
GTH H2 C2 C3 108.340 3.000
GTH O1 C2 C3 109.470 3.000
GTH C2 O1 C1 111.800 3.000
GTH C2 C3 H3 108.340 3.000
GTH C2 C3 O3 109.470 3.000
GTH C2 C3 C4 111.000 3.000
GTH H3 C3 O3 109.470 3.000
GTH H3 C3 C4 108.340 3.000
GTH O3 C3 C4 109.470 3.000
GTH C3 O3 HO3 109.470 3.000
GTH C3 C4 H4 108.340 3.000
GTH C3 C4 O4 109.470 3.000
GTH C3 C4 C5 111.000 3.000
GTH H4 C4 O4 109.470 3.000
GTH H4 C4 C5 108.340 3.000
GTH O4 C4 C5 109.470 3.000
GTH C4 O4 HO4 109.470 3.000
GTH C4 C5 H5 108.340 3.000
GTH C4 C5 O5 109.470 3.000
GTH C4 C5 C1 111.000 3.000
GTH H5 C5 O5 109.470 3.000
GTH H5 C5 C1 108.340 3.000
GTH O5 C5 C1 109.470 3.000
GTH C5 O5 HO5 109.470 3.000
GTH C5 C1 H1 108.340 3.000
GTH C5 C1 C6 111.000 3.000
GTH C5 C1 O1 109.470 3.000
GTH H1 C1 C6 108.340 3.000
GTH H1 C1 O1 109.470 3.000
GTH C6 C1 O1 109.470 3.000
GTH C1 C6 H61 109.470 3.000
GTH C1 C6 H62 109.470 3.000
GTH C1 C6 O6 109.470 3.000
GTH H61 C6 H62 107.900 3.000
GTH H61 C6 O6 109.470 3.000
GTH H62 C6 O6 109.470 3.000
GTH C6 O6 HO6 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
GTH var_1 O11 C13 C14 H141 -0.058 20.000 1
GTH CONST_1 O11 C13 N C9 0.000 0.000 0
GTH var_2 C13 N C9 C10 -149.993 20.000 3
GTH var_3 N C9 C8 O8 -60.000 20.000 3
GTH var_4 C9 C8 O7 C7 -60.000 20.000 1
GTH var_5 C9 C8 O8 CB 179.858 20.000 1
GTH var_6 C8 O8 CB CA 149.999 20.000 1
GTH var_7 O8 CB CG HG1 -60.061 20.000 3
GTH var_8 O8 CB CA N1 60.050 20.000 3
GTH var_9 CB CA C O 90.036 20.000 3
GTH var_10 CB CA N1 HN11 -60.038 20.000 1
GTH var_11 N C9 C10 O2 60.000 20.000 3
GTH var_12 C9 C10 C11 C7 60.000 20.000 3
GTH var_13 C10 C11 O9 HO9 179.558 20.000 1
GTH var_14 C10 C11 C7 C12 180.000 20.000 3
GTH var_15 C11 C7 O7 C8 60.000 20.000 1
GTH var_16 C11 C7 C12 O10 -179.734 20.000 3
GTH var_17 C7 C12 O10 HOA 179.981 20.000 1
GTH var_18 C9 C10 O2 C2 -150.799 20.000 1
GTH var_19 C10 O2 C2 C3 179.813 20.000 1
GTH var_20 O2 C2 O1 C1 180.000 20.000 1
GTH var_21 O2 C2 C3 C4 180.000 20.000 3
GTH var_22 C2 C3 O3 HO3 60.419 20.000 1
GTH var_23 C2 C3 C4 C5 -60.000 20.000 3
GTH var_24 C3 C4 O4 HO4 -60.775 20.000 1
GTH var_25 C3 C4 C5 C1 60.000 20.000 3
GTH var_26 C4 C5 O5 HO5 -60.425 20.000 1
GTH var_27 C4 C5 C1 C6 180.000 20.000 3
GTH var_28 C5 C1 O1 C2 60.000 20.000 1
GTH var_29 C5 C1 C6 O6 -179.741 20.000 3
GTH var_30 C1 C6 O6 HO6 179.911 20.000 1
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
GTH chir_01 CA N1 C CB positiv
GTH chir_02 CB CA CG O8 negativ
GTH chir_03 C1 O1 C5 C6 negativ
GTH chir_04 C2 O1 O2 C3 negativ
GTH chir_05 C3 C2 O3 C4 positiv
GTH chir_06 C4 C3 O4 C5 negativ
GTH chir_07 C5 C1 C4 O5 negativ
GTH chir_08 C7 O7 C11 C12 negativ
GTH chir_09 C8 O7 O8 C9 negativ
GTH chir_10 C9 N C8 C10 negativ
GTH chir_11 C10 O2 C9 C11 positiv
GTH chir_12 C11 C7 C10 O9 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
GTH plan-1 N 0.020
GTH plan-1 C9 0.020
GTH plan-1 C13 0.020
GTH plan-1 HN 0.020
GTH plan-2 N1 0.020
GTH plan-2 CA 0.020
GTH plan-2 HN11 0.020
GTH plan-2 HN12 0.020
GTH plan-3 C 0.020
GTH plan-3 CA 0.020
GTH plan-3 O 0.020
GTH plan-3 OXT 0.020
GTH plan-4 C13 0.020
GTH plan-4 N 0.020
GTH plan-4 O11 0.020
GTH plan-4 C14 0.020
GTH plan-4 HN 0.020
# ------------------------------------------------------
|
