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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
IDC IDC '5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-I' non-polymer 47 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDC
#
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
IDC O6B O OH1 0.000 0.000 0.000 0.000
IDC HO6B H H 0.000 0.366 -0.562 0.696
IDC C6B C CH2 0.000 -1.414 -0.196 -0.074
IDC HCB1 H H 0.000 -1.868 0.066 0.884
IDC HCB2 H H 0.000 -1.624 -1.243 -0.302
IDC C5B C CH1 0.000 -1.994 0.694 -1.175
IDC HC5B H H 0.000 -1.786 1.748 -0.944
IDC N1B N NR5 0.000 -1.386 0.344 -2.461
IDC C8B C CR15 0.000 -0.074 0.084 -2.720
IDC HC8B H H 0.000 0.741 0.095 -2.006
IDC C7B C CR15 0.000 0.014 -0.192 -4.037
IDC HC7B H H 0.000 0.919 -0.445 -4.576
IDC N2B N NRD5 0.000 -1.217 -0.098 -4.564
IDC C1B C CR5 0.000 -2.061 0.223 -3.628
IDC C4B C CH1 0.000 -3.508 0.477 -1.270
IDC HC4B H H 0.000 -3.720 -0.600 -1.332
IDC C3B C CH1 0.000 -4.047 1.177 -2.520
IDC HC3B H H 0.000 -3.689 2.216 -2.543
IDC O3B O OH1 0.000 -5.476 1.164 -2.495
IDC HO3B H H 0.000 -5.816 1.606 -3.285
IDC C2B C CH1 0.000 -3.549 0.436 -3.768
IDC HC2B H H 0.000 -4.057 -0.535 -3.850
IDC O2B O OH1 0.000 -3.817 1.220 -4.932
IDC HO2B H H 0.000 -3.502 0.750 -5.715
IDC O4B O O2 0.000 -4.140 1.020 -0.110
IDC C1A C CH1 0.000 -4.730 -0.077 0.590
IDC HC1A H H 0.000 -3.987 -0.879 0.705
IDC O5A O O2 0.000 -5.846 -0.567 -0.149
IDC C5A C CH1 0.000 -6.294 -1.762 0.486
IDC HC5A H H 0.000 -5.446 -2.450 0.610
IDC C6A C CH2 0.000 -7.366 -2.427 -0.379
IDC HCA1 H H 0.000 -8.209 -1.744 -0.502
IDC HCA2 H H 0.000 -7.708 -3.343 0.106
IDC O6A O OH1 0.000 -6.815 -2.741 -1.661
IDC HO6A H H 0.000 -7.492 -3.162 -2.207
IDC C4A C CH1 0.000 -6.883 -1.428 1.859
IDC HC4A H H 0.000 -7.716 -0.721 1.740
IDC O4A O OH1 0.000 -7.356 -2.625 2.479
IDC HO4A H H 0.000 -7.720 -2.414 3.349
IDC C3A C CH1 0.000 -5.793 -0.795 2.729
IDC HC3A H H 0.000 -5.008 -1.537 2.935
IDC O3A O OH1 0.000 -6.360 -0.344 3.960
IDC HO3A H H 0.000 -5.672 0.066 4.500
IDC C2A C CH1 0.000 -5.191 0.393 1.973
IDC HC2A H H 0.000 -5.950 1.180 1.860
IDC O2A O OH1 0.000 -4.074 0.909 2.699
IDC HO2A H H 0.000 -3.693 1.655 2.216
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
IDC O6B n/a C6B START
IDC HO6B O6B . .
IDC C6B O6B C5B .
IDC HCB1 C6B . .
IDC HCB2 C6B . .
IDC C5B C6B C4B .
IDC HC5B C5B . .
IDC N1B C5B C8B .
IDC C8B N1B C7B .
IDC HC8B C8B . .
IDC C7B C8B N2B .
IDC HC7B C7B . .
IDC N2B C7B C1B .
IDC C1B N2B . .
IDC C4B C5B O4B .
IDC HC4B C4B . .
IDC C3B C4B C2B .
IDC HC3B C3B . .
IDC O3B C3B HO3B .
IDC HO3B O3B . .
IDC C2B C3B O2B .
IDC HC2B C2B . .
IDC O2B C2B HO2B .
IDC HO2B O2B . .
IDC O4B C4B C1A .
IDC C1A O4B O5A .
IDC HC1A C1A . .
IDC O5A C1A C5A .
IDC C5A O5A C4A .
IDC HC5A C5A . .
IDC C6A C5A O6A .
IDC HCA1 C6A . .
IDC HCA2 C6A . .
IDC O6A C6A HO6A .
IDC HO6A O6A . .
IDC C4A C5A C3A .
IDC HC4A C4A . .
IDC O4A C4A HO4A .
IDC HO4A O4A . .
IDC C3A C4A C2A .
IDC HC3A C3A . .
IDC O3A C3A HO3A .
IDC HO3A O3A . .
IDC C2A C3A O2A .
IDC HC2A C2A . .
IDC O2A C2A HO2A .
IDC HO2A O2A . END
IDC C1A C2A . ADD
IDC C1B C2B . ADD
IDC C1B N1B . 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
IDC C1A C2A single 1.524 0.020
IDC O5A C1A single 1.426 0.020
IDC C1A O4B single 1.426 0.020
IDC HC1A C1A single 1.099 0.020
IDC C2A C3A single 1.524 0.020
IDC O2A C2A single 1.432 0.020
IDC HC2A C2A single 1.099 0.020
IDC C3A C4A single 1.524 0.020
IDC O3A C3A single 1.432 0.020
IDC HC3A C3A single 1.099 0.020
IDC C4A C5A single 1.524 0.020
IDC O4A C4A single 1.432 0.020
IDC HC4A C4A single 1.099 0.020
IDC C6A C5A single 1.524 0.020
IDC C5A O5A single 1.426 0.020
IDC HC5A C5A single 1.099 0.020
IDC O6A C6A single 1.432 0.020
IDC HCA1 C6A single 1.092 0.020
IDC HCA2 C6A single 1.092 0.020
IDC HO2A O2A single 0.967 0.020
IDC HO3A O3A single 0.967 0.020
IDC HO4A O4A single 0.967 0.020
IDC HO6A O6A single 0.967 0.020
IDC C1B C2B single 1.480 0.020
IDC C1B N1B single 1.337 0.020
IDC C1B N2B double 1.350 0.020
IDC C2B C3B single 1.524 0.020
IDC O2B C2B single 1.432 0.020
IDC HC2B C2B single 1.099 0.020
IDC C3B C4B single 1.524 0.020
IDC O3B C3B single 1.432 0.020
IDC HC3B C3B single 1.099 0.020
IDC C4B C5B single 1.524 0.020
IDC O4B C4B single 1.426 0.020
IDC HC4B C4B single 1.099 0.020
IDC C5B C6B single 1.524 0.020
IDC N1B C5B single 1.485 0.020
IDC HC5B C5B single 1.099 0.020
IDC C6B O6B single 1.432 0.020
IDC HCB1 C6B single 1.092 0.020
IDC HCB2 C6B single 1.092 0.020
IDC HO2B O2B single 0.967 0.020
IDC HO3B O3B single 0.967 0.020
IDC C8B N1B single 1.337 0.020
IDC HO6B O6B single 0.967 0.020
IDC N2B C7B single 1.350 0.020
IDC C7B C8B double 1.380 0.020
IDC HC7B C7B single 1.083 0.020
IDC HC8B C8B 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
IDC HO6B O6B C6B 109.470 3.000
IDC O6B C6B HCB1 109.470 3.000
IDC O6B C6B HCB2 109.470 3.000
IDC O6B C6B C5B 109.470 3.000
IDC HCB1 C6B HCB2 107.900 3.000
IDC HCB1 C6B C5B 109.470 3.000
IDC HCB2 C6B C5B 109.470 3.000
IDC C6B C5B HC5B 108.340 3.000
IDC C6B C5B N1B 109.470 3.000
IDC C6B C5B C4B 111.000 3.000
IDC HC5B C5B N1B 109.470 3.000
IDC HC5B C5B C4B 108.340 3.000
IDC N1B C5B C4B 109.470 3.000
IDC C5B N1B C8B 126.000 3.000
IDC C5B N1B C1B 126.000 3.000
IDC C8B N1B C1B 108.000 3.000
IDC N1B C8B HC8B 126.000 3.000
IDC N1B C8B C7B 108.000 3.000
IDC HC8B C8B C7B 126.000 3.000
IDC C8B C7B HC7B 126.000 3.000
IDC C8B C7B N2B 108.000 3.000
IDC HC7B C7B N2B 126.000 3.000
IDC C7B N2B C1B 108.000 3.000
IDC N2B C1B C2B 126.000 3.000
IDC N2B C1B N1B 108.000 3.000
IDC C2B C1B N1B 126.000 3.000
IDC C5B C4B HC4B 108.340 3.000
IDC C5B C4B C3B 111.000 3.000
IDC C5B C4B O4B 109.470 3.000
IDC HC4B C4B C3B 108.340 3.000
IDC HC4B C4B O4B 109.470 3.000
IDC C3B C4B O4B 109.470 3.000
IDC C4B C3B HC3B 108.340 3.000
IDC C4B C3B O3B 109.470 3.000
IDC C4B C3B C2B 111.000 3.000
IDC HC3B C3B O3B 109.470 3.000
IDC HC3B C3B C2B 108.340 3.000
IDC O3B C3B C2B 109.470 3.000
IDC C3B O3B HO3B 109.470 3.000
IDC C3B C2B HC2B 108.340 3.000
IDC C3B C2B O2B 109.470 3.000
IDC C3B C2B C1B 109.470 3.000
IDC HC2B C2B O2B 109.470 3.000
IDC HC2B C2B C1B 109.470 3.000
IDC O2B C2B C1B 109.500 3.000
IDC C2B O2B HO2B 109.470 3.000
IDC C4B O4B C1A 111.800 3.000
IDC O4B C1A HC1A 109.470 3.000
IDC O4B C1A O5A 109.470 3.000
IDC O4B C1A C2A 109.470 3.000
IDC HC1A C1A O5A 109.470 3.000
IDC HC1A C1A C2A 108.340 3.000
IDC O5A C1A C2A 109.470 3.000
IDC C1A O5A C5A 111.800 3.000
IDC O5A C5A HC5A 109.470 3.000
IDC O5A C5A C6A 109.470 3.000
IDC O5A C5A C4A 109.470 3.000
IDC HC5A C5A C6A 108.340 3.000
IDC HC5A C5A C4A 108.340 3.000
IDC C6A C5A C4A 111.000 3.000
IDC C5A C6A HCA1 109.470 3.000
IDC C5A C6A HCA2 109.470 3.000
IDC C5A C6A O6A 109.470 3.000
IDC HCA1 C6A HCA2 107.900 3.000
IDC HCA1 C6A O6A 109.470 3.000
IDC HCA2 C6A O6A 109.470 3.000
IDC C6A O6A HO6A 109.470 3.000
IDC C5A C4A HC4A 108.340 3.000
IDC C5A C4A O4A 109.470 3.000
IDC C5A C4A C3A 111.000 3.000
IDC HC4A C4A O4A 109.470 3.000
IDC HC4A C4A C3A 108.340 3.000
IDC O4A C4A C3A 109.470 3.000
IDC C4A O4A HO4A 109.470 3.000
IDC C4A C3A HC3A 108.340 3.000
IDC C4A C3A O3A 109.470 3.000
IDC C4A C3A C2A 111.000 3.000
IDC HC3A C3A O3A 109.470 3.000
IDC HC3A C3A C2A 108.340 3.000
IDC O3A C3A C2A 109.470 3.000
IDC C3A O3A HO3A 109.470 3.000
IDC C3A C2A HC2A 108.340 3.000
IDC C3A C2A O2A 109.470 3.000
IDC C3A C2A C1A 111.000 3.000
IDC HC2A C2A O2A 109.470 3.000
IDC HC2A C2A C1A 108.340 3.000
IDC O2A C2A C1A 109.470 3.000
IDC C2A O2A HO2A 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
IDC var_1 HO6B O6B C6B C5B 179.994 20.000 1
IDC var_2 O6B C6B C5B C4B 179.390 20.000 3
IDC var_3 C6B C5B N1B C8B -30.000 20.000 1
IDC CONST_1 C5B N1B C8B C7B 180.000 0.000 0
IDC CONST_2 N1B C8B C7B N2B 0.000 0.000 0
IDC CONST_3 C8B C7B N2B C1B 0.000 0.000 0
IDC CONST_4 C7B N2B C1B C2B 180.000 0.000 0
IDC var_4 N2B C1B C2B C3B -150.000 20.000 1
IDC CONST_5 N2B C1B N1B C5B 180.000 0.000 0
IDC var_5 C6B C5B C4B O4B 60.000 20.000 3
IDC var_6 C5B C4B C3B C2B 60.000 20.000 3
IDC var_7 C4B C3B O3B HO3B -179.975 20.000 1
IDC var_8 C4B C3B C2B O2B 180.000 20.000 3
IDC var_9 C3B C2B O2B HO2B 179.957 20.000 1
IDC var_10 C5B C4B O4B C1A -115.629 20.000 1
IDC var_11 C4B O4B C1A O5A -70.491 20.000 1
IDC var_12 O4B C1A C2A C3A 180.000 20.000 3
IDC var_13 O4B C1A O5A C5A 180.000 20.000 1
IDC var_14 C1A O5A C5A C4A 60.000 20.000 1
IDC var_15 O5A C5A C6A O6A 59.839 20.000 3
IDC var_16 C5A C6A O6A HO6A 179.975 20.000 1
IDC var_17 O5A C5A C4A C3A -60.000 20.000 3
IDC var_18 C5A C4A O4A HO4A 179.500 20.000 1
IDC var_19 C5A C4A C3A C2A 60.000 20.000 3
IDC var_20 C4A C3A O3A HO3A -179.207 20.000 1
IDC var_21 C4A C3A C2A O2A 180.000 20.000 3
IDC var_22 C3A C2A O2A HO2A 179.600 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
IDC chir_01 C1A C2A O5A O4B negativ
IDC chir_02 C2A C1A C3A O2A negativ
IDC chir_03 C3A C2A C4A O3A positiv
IDC chir_04 C4A C3A C5A O4A negativ
IDC chir_05 C5A C4A C6A O5A negativ
IDC chir_06 C2B C1B C3B O2B negativ
IDC chir_07 C3B C2B C4B O3B positiv
IDC chir_08 C4B C3B C5B O4B negativ
IDC chir_09 C5B C4B C6B N1B 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
IDC plan-1 C1B 0.020
IDC plan-1 C2B 0.020
IDC plan-1 N1B 0.020
IDC plan-1 N2B 0.020
IDC plan-1 C7B 0.020
IDC plan-1 C8B 0.020
IDC plan-1 C5B 0.020
IDC plan-1 HC7B 0.020
IDC plan-1 HC8B 0.020
# ------------------------------------------------------
|
