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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
IDD IDD '(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PH' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDD
#
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
IDD O6B O OH1 0.000 0.000 0.000 0.000
IDD HO61 H H 0.000 0.820 0.441 0.259
IDD C6B C CH2 0.000 -0.882 0.951 -0.600
IDD H6B1 H H 0.000 -0.406 1.383 -1.483
IDD H6B2 H H 0.000 -1.105 1.744 0.117
IDD C5B C CH1 0.000 -2.181 0.252 -1.009
IDD H5B1 H H 0.000 -1.950 -0.603 -1.661
IDD C4B C CH1 0.000 -3.082 1.240 -1.759
IDD H4B1 H H 0.000 -3.173 2.167 -1.175
IDD O4B O OH1 0.000 -2.508 1.534 -3.034
IDD HO41 H H 0.000 -3.077 2.158 -3.506
IDD C3B C CH1 0.000 -4.469 0.620 -1.953
IDD H3B1 H H 0.000 -4.365 -0.386 -2.382
IDD O3B O OH1 0.000 -5.237 1.439 -2.837
IDD HO31 H H 0.000 -6.112 1.047 -2.959
IDD C2B C CH1 0.000 -5.175 0.527 -0.595
IDD H2B1 H H 0.000 -5.453 1.533 -0.252
IDD O2B O OH1 0.000 -6.347 -0.282 -0.715
IDD HO21 H H 0.000 -6.789 -0.338 0.143
IDD N1B N NR5 0.000 -2.884 -0.219 0.187
IDD C8B C CR15 0.000 -2.351 -0.831 1.278
IDD H8B1 H H 0.000 -1.309 -1.075 1.438
IDD C7B C CR5 0.000 -3.384 -1.076 2.130
IDD N2B N NRD5 0.000 -4.512 -0.615 1.551
IDD C1B C CR5 0.000 -4.220 -0.103 0.393
IDD C1 C CR6 0.000 -3.286 -1.733 3.456
IDD C6 C CR16 0.000 -2.214 -1.449 4.300
IDD H61 H H 0.000 -1.447 -0.752 3.986
IDD C5 C CR16 0.000 -2.130 -2.058 5.536
IDD H51 H H 0.000 -1.302 -1.831 6.196
IDD C4 C CR16 0.000 -3.104 -2.957 5.933
IDD H41 H H 0.000 -3.032 -3.436 6.902
IDD C3 C CR16 0.000 -4.167 -3.247 5.097
IDD H31 H H 0.000 -4.926 -3.953 5.413
IDD C2 C CR16 0.000 -4.263 -2.640 3.862
IDD H21 H H 0.000 -5.096 -2.867 3.209
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
IDD O6B n/a C6B START
IDD HO61 O6B . .
IDD C6B O6B C5B .
IDD H6B1 C6B . .
IDD H6B2 C6B . .
IDD C5B C6B N1B .
IDD H5B1 C5B . .
IDD C4B C5B C3B .
IDD H4B1 C4B . .
IDD O4B C4B HO41 .
IDD HO41 O4B . .
IDD C3B C4B C2B .
IDD H3B1 C3B . .
IDD O3B C3B HO31 .
IDD HO31 O3B . .
IDD C2B C3B O2B .
IDD H2B1 C2B . .
IDD O2B C2B HO21 .
IDD HO21 O2B . .
IDD N1B C5B C8B .
IDD C8B N1B C7B .
IDD H8B1 C8B . .
IDD C7B C8B C1 .
IDD N2B C7B C1B .
IDD C1B N2B . .
IDD C1 C7B C6 .
IDD C6 C1 C5 .
IDD H61 C6 . .
IDD C5 C6 C4 .
IDD H51 C5 . .
IDD C4 C5 C3 .
IDD H41 C4 . .
IDD C3 C4 C2 .
IDD H31 C3 . .
IDD C2 C3 H21 .
IDD H21 C2 . END
IDD C1 C2 . ADD
IDD C1B C2B . ADD
IDD 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
IDD C1 C2 double 1.390 0.020
IDD C6 C1 single 1.390 0.020
IDD C1 C7B single 1.490 0.020
IDD C2 C3 single 1.390 0.020
IDD H21 C2 single 1.083 0.020
IDD C3 C4 double 1.390 0.020
IDD H31 C3 single 1.083 0.020
IDD C4 C5 single 1.390 0.020
IDD H41 C4 single 1.083 0.020
IDD C5 C6 double 1.390 0.020
IDD H51 C5 single 1.083 0.020
IDD H61 C6 single 1.083 0.020
IDD C1B C2B single 1.480 0.020
IDD C1B N1B single 1.337 0.020
IDD C1B N2B double 1.350 0.020
IDD C2B C3B single 1.524 0.020
IDD O2B C2B single 1.432 0.020
IDD H2B1 C2B single 1.099 0.020
IDD C3B C4B single 1.524 0.020
IDD O3B C3B single 1.432 0.020
IDD H3B1 C3B single 1.099 0.020
IDD C4B C5B single 1.524 0.020
IDD O4B C4B single 1.432 0.020
IDD H4B1 C4B single 1.099 0.020
IDD C5B C6B single 1.524 0.020
IDD N1B C5B single 1.485 0.020
IDD H5B1 C5B single 1.099 0.020
IDD C6B O6B single 1.432 0.020
IDD H6B1 C6B single 1.092 0.020
IDD H6B2 C6B single 1.092 0.020
IDD HO21 O2B single 0.967 0.020
IDD HO31 O3B single 0.967 0.020
IDD HO41 O4B single 0.967 0.020
IDD C8B N1B single 1.337 0.020
IDD HO61 O6B single 0.967 0.020
IDD N2B C7B single 1.350 0.020
IDD C7B C8B double 1.387 0.020
IDD H8B1 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
IDD HO61 O6B C6B 109.470 3.000
IDD O6B C6B H6B1 109.470 3.000
IDD O6B C6B H6B2 109.470 3.000
IDD O6B C6B C5B 109.470 3.000
IDD H6B1 C6B H6B2 107.900 3.000
IDD H6B1 C6B C5B 109.470 3.000
IDD H6B2 C6B C5B 109.470 3.000
IDD C6B C5B H5B1 108.340 3.000
IDD C6B C5B C4B 111.000 3.000
IDD C6B C5B N1B 109.470 3.000
IDD H5B1 C5B C4B 108.340 3.000
IDD H5B1 C5B N1B 109.470 3.000
IDD C4B C5B N1B 109.470 3.000
IDD C5B C4B H4B1 108.340 3.000
IDD C5B C4B O4B 109.470 3.000
IDD C5B C4B C3B 111.000 3.000
IDD H4B1 C4B O4B 109.470 3.000
IDD H4B1 C4B C3B 108.340 3.000
IDD O4B C4B C3B 109.470 3.000
IDD C4B O4B HO41 109.470 3.000
IDD C4B C3B H3B1 108.340 3.000
IDD C4B C3B O3B 109.470 3.000
IDD C4B C3B C2B 111.000 3.000
IDD H3B1 C3B O3B 109.470 3.000
IDD H3B1 C3B C2B 108.340 3.000
IDD O3B C3B C2B 109.470 3.000
IDD C3B O3B HO31 109.470 3.000
IDD C3B C2B H2B1 108.340 3.000
IDD C3B C2B O2B 109.470 3.000
IDD C3B C2B C1B 109.470 3.000
IDD H2B1 C2B O2B 109.470 3.000
IDD H2B1 C2B C1B 109.470 3.000
IDD O2B C2B C1B 109.500 3.000
IDD C2B O2B HO21 109.470 3.000
IDD C5B N1B C8B 126.000 3.000
IDD C5B N1B C1B 126.000 3.000
IDD C8B N1B C1B 108.000 3.000
IDD N1B C8B H8B1 126.000 3.000
IDD N1B C8B C7B 108.000 3.000
IDD H8B1 C8B C7B 126.000 3.000
IDD C8B C7B N2B 108.000 3.000
IDD C8B C7B C1 126.000 3.000
IDD N2B C7B C1 126.000 3.000
IDD C7B N2B C1B 108.000 3.000
IDD N2B C1B C2B 126.000 3.000
IDD N2B C1B N1B 108.000 3.000
IDD C2B C1B N1B 126.000 3.000
IDD C7B C1 C6 120.000 3.000
IDD C7B C1 C2 120.000 3.000
IDD C6 C1 C2 120.000 3.000
IDD C1 C6 H61 120.000 3.000
IDD C1 C6 C5 120.000 3.000
IDD H61 C6 C5 120.000 3.000
IDD C6 C5 H51 120.000 3.000
IDD C6 C5 C4 120.000 3.000
IDD H51 C5 C4 120.000 3.000
IDD C5 C4 H41 120.000 3.000
IDD C5 C4 C3 120.000 3.000
IDD H41 C4 C3 120.000 3.000
IDD C4 C3 H31 120.000 3.000
IDD C4 C3 C2 120.000 3.000
IDD H31 C3 C2 120.000 3.000
IDD C3 C2 H21 120.000 3.000
IDD C3 C2 C1 120.000 3.000
IDD H21 C2 C1 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
IDD var_1 HO61 O6B C6B C5B -179.972 20.000 1
IDD var_2 O6B C6B C5B N1B 65.265 20.000 3
IDD var_3 C6B C5B C4B C3B 180.000 20.000 3
IDD var_4 C5B C4B O4B HO41 -179.946 20.000 1
IDD var_5 C5B C4B C3B C2B 60.000 20.000 3
IDD var_6 C4B C3B O3B HO31 179.999 20.000 1
IDD var_7 C4B C3B C2B O2B 180.000 20.000 3
IDD var_8 C3B C2B O2B HO21 179.985 20.000 1
IDD var_9 C6B C5B N1B C8B -30.000 20.000 1
IDD CONST_1 C5B N1B C8B C7B 180.000 0.000 0
IDD CONST_2 N1B C8B C7B C1 180.000 0.000 0
IDD CONST_3 C8B C7B N2B C1B 0.000 0.000 0
IDD CONST_4 C7B N2B C1B C2B 180.000 0.000 0
IDD var_10 N2B C1B C2B C3B -150.000 20.000 1
IDD CONST_5 N2B C1B N1B C5B 180.000 0.000 0
IDD var_11 C8B C7B C1 C6 39.752 20.000 1
IDD CONST_6 C7B C1 C2 C3 180.000 0.000 0
IDD CONST_7 C7B C1 C6 C5 180.000 0.000 0
IDD CONST_8 C1 C6 C5 C4 0.000 0.000 0
IDD CONST_9 C6 C5 C4 C3 0.000 0.000 0
IDD CONST_10 C5 C4 C3 C2 0.000 0.000 0
IDD CONST_11 C4 C3 C2 C1 0.000 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
IDD chir_01 C2B C1B C3B O2B negativ
IDD chir_02 C3B C2B C4B O3B positiv
IDD chir_03 C4B C3B C5B O4B negativ
IDD chir_04 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
IDD plan-1 C1 0.020
IDD plan-1 C2 0.020
IDD plan-1 C6 0.020
IDD plan-1 C7B 0.020
IDD plan-1 C3 0.020
IDD plan-1 C4 0.020
IDD plan-1 C5 0.020
IDD plan-1 H21 0.020
IDD plan-1 H31 0.020
IDD plan-1 H41 0.020
IDD plan-1 H51 0.020
IDD plan-1 H61 0.020
IDD plan-2 C1B 0.020
IDD plan-2 C2B 0.020
IDD plan-2 N1B 0.020
IDD plan-2 N2B 0.020
IDD plan-2 C7B 0.020
IDD plan-2 C8B 0.020
IDD plan-2 C5B 0.020
IDD plan-2 C1 0.020
IDD plan-2 H8B1 0.020
# ------------------------------------------------------
|
