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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
229 229 '7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROX' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_229
#
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
229 O1 O O 0.000 0.000 0.000 0.000
229 C5 C CR6 0.000 -0.895 -0.678 0.494
229 N3 N NR16 0.000 -1.175 -0.739 1.860
229 HN3 H H 0.000 -0.591 -0.175 2.511
229 C7 C CR16 0.000 -2.198 -1.518 2.393
229 H7 H H 0.000 -2.321 -1.484 3.468
229 N4 N NRD6 0.000 -3.023 -2.282 1.739
229 C2 C CR56 0.000 -1.797 -1.518 -0.240
229 C1 C CR56 0.000 -2.787 -2.262 0.356
229 N1 N NR15 0.000 -1.873 -1.751 -1.586
229 HN1 H H 0.000 -1.252 -1.329 -2.306
229 C9 C CR15 0.000 -2.901 -2.632 -1.836
229 H9 H H 0.000 -3.203 -3.004 -2.807
229 C4 C CR5 0.000 -3.470 -2.952 -0.637
229 C10 C CH2 0.000 -4.629 -3.887 -0.444
229 H101 H H 0.000 -4.521 -4.367 0.531
229 H102 H H 0.000 -4.589 -4.646 -1.229
229 N2 N NH1 0.000 -5.910 -3.189 -0.505
229 HN2 H H 0.000 -6.012 -2.198 -0.672
229 C8 C CH1 0.000 -7.016 -4.100 -0.296
229 H8 H H 0.000 -6.979 -4.862 -1.087
229 C3 C CH2 0.000 -8.339 -3.344 -0.431
229 H31 H H 0.000 -8.417 -2.600 0.364
229 H32 H H 0.000 -9.170 -4.048 -0.352
229 O2 O OH1 0.000 -8.384 -2.695 -1.697
229 HO2 H H 0.000 -9.296 -2.674 -2.015
229 C6 C CH1 0.000 -6.909 -4.821 1.061
229 H6 H H 0.000 -5.927 -5.314 1.107
229 O3 O OH1 0.000 -7.914 -5.831 1.168
229 HO3 H H 0.000 -7.748 -6.367 1.955
229 C11 C CH2 0.000 -7.018 -3.875 2.254
229 H111 H H 0.000 -7.972 -3.345 2.219
229 H112 H H 0.000 -6.201 -3.151 2.227
229 O4 O OH1 0.000 -6.940 -4.637 3.455
229 HO4 H H 0.000 -7.052 -4.051 4.215
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
229 O1 n/a C5 START
229 C5 O1 C2 .
229 N3 C5 C7 .
229 HN3 N3 . .
229 C7 N3 N4 .
229 H7 C7 . .
229 N4 C7 . .
229 C2 C5 N1 .
229 C1 C2 . .
229 N1 C2 C9 .
229 HN1 N1 . .
229 C9 N1 C4 .
229 H9 C9 . .
229 C4 C9 C10 .
229 C10 C4 N2 .
229 H101 C10 . .
229 H102 C10 . .
229 N2 C10 C8 .
229 HN2 N2 . .
229 C8 N2 C6 .
229 H8 C8 . .
229 C3 C8 O2 .
229 H31 C3 . .
229 H32 C3 . .
229 O2 C3 HO2 .
229 HO2 O2 . .
229 C6 C8 C11 .
229 H6 C6 . .
229 O3 C6 HO3 .
229 HO3 O3 . .
229 C11 C6 O4 .
229 H111 C11 . .
229 H112 C11 . .
229 O4 C11 HO4 .
229 HO4 O4 . END
229 C4 C1 . ADD
229 C1 N4 . 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
229 O4 C11 single 1.432 0.020
229 HO4 O4 single 0.967 0.020
229 C11 C6 single 1.524 0.020
229 H111 C11 single 1.092 0.020
229 H112 C11 single 1.092 0.020
229 C6 C8 single 1.524 0.020
229 O3 C6 single 1.432 0.020
229 H6 C6 single 1.099 0.020
229 HO3 O3 single 0.967 0.020
229 C3 C8 single 1.524 0.020
229 C8 N2 single 1.450 0.020
229 H8 C8 single 1.099 0.020
229 O2 C3 single 1.432 0.020
229 H31 C3 single 1.092 0.020
229 H32 C3 single 1.092 0.020
229 HO2 O2 single 0.967 0.020
229 N2 C10 single 1.450 0.020
229 HN2 N2 single 1.010 0.020
229 C10 C4 single 1.510 0.020
229 H101 C10 single 1.092 0.020
229 H102 C10 single 1.092 0.020
229 C4 C1 single 1.490 0.020
229 C4 C9 double 1.387 0.020
229 C1 N4 single 1.355 0.020
229 C1 C2 double 1.490 0.020
229 N4 C7 double 1.337 0.020
229 C7 N3 single 1.337 0.020
229 H7 C7 single 1.083 0.020
229 N3 C5 single 1.337 0.020
229 HN3 N3 single 1.040 0.020
229 C9 N1 single 1.350 0.020
229 H9 C9 single 1.083 0.020
229 N1 C2 single 1.340 0.020
229 HN1 N1 single 1.040 0.020
229 C2 C5 single 1.490 0.020
229 C5 O1 double 1.250 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
229 O1 C5 N3 120.000 3.000
229 O1 C5 C2 120.000 3.000
229 N3 C5 C2 120.000 3.000
229 C5 N3 HN3 120.000 3.000
229 C5 N3 C7 120.000 3.000
229 HN3 N3 C7 120.000 3.000
229 N3 C7 H7 120.000 3.000
229 N3 C7 N4 120.000 3.000
229 H7 C7 N4 120.000 3.000
229 C7 N4 C1 120.000 3.000
229 C5 C2 C1 120.000 3.000
229 C5 C2 N1 132.000 3.000
229 C1 C2 N1 108.000 3.000
229 C2 C1 C4 108.000 3.000
229 C2 C1 N4 120.000 3.000
229 C4 C1 N4 120.000 3.000
229 C2 N1 HN1 126.000 3.000
229 C2 N1 C9 108.000 3.000
229 HN1 N1 C9 126.000 3.000
229 N1 C9 H9 126.000 3.000
229 N1 C9 C4 108.000 3.000
229 H9 C9 C4 126.000 3.000
229 C9 C4 C10 126.000 3.000
229 C9 C4 C1 108.000 3.000
229 C10 C4 C1 126.000 3.000
229 C4 C10 H101 109.470 3.000
229 C4 C10 H102 109.470 3.000
229 C4 C10 N2 109.500 3.000
229 H101 C10 H102 107.900 3.000
229 H101 C10 N2 109.470 3.000
229 H102 C10 N2 109.470 3.000
229 C10 N2 HN2 118.500 3.000
229 C10 N2 C8 120.000 3.000
229 HN2 N2 C8 118.500 3.000
229 N2 C8 H8 108.550 3.000
229 N2 C8 C3 110.000 3.000
229 N2 C8 C6 110.000 3.000
229 H8 C8 C3 108.340 3.000
229 H8 C8 C6 108.340 3.000
229 C3 C8 C6 111.000 3.000
229 C8 C3 H31 109.470 3.000
229 C8 C3 H32 109.470 3.000
229 C8 C3 O2 109.470 3.000
229 H31 C3 H32 107.900 3.000
229 H31 C3 O2 109.470 3.000
229 H32 C3 O2 109.470 3.000
229 C3 O2 HO2 109.470 3.000
229 C8 C6 H6 108.340 3.000
229 C8 C6 O3 109.470 3.000
229 C8 C6 C11 111.000 3.000
229 H6 C6 O3 109.470 3.000
229 H6 C6 C11 108.340 3.000
229 O3 C6 C11 109.470 3.000
229 C6 O3 HO3 109.470 3.000
229 C6 C11 H111 109.470 3.000
229 C6 C11 H112 109.470 3.000
229 C6 C11 O4 109.470 3.000
229 H111 C11 H112 107.900 3.000
229 H111 C11 O4 109.470 3.000
229 H112 C11 O4 109.470 3.000
229 C11 O4 HO4 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
229 CONST_1 O1 C5 N3 C7 180.000 0.000 0
229 CONST_2 C5 N3 C7 N4 0.000 0.000 0
229 CONST_3 N3 C7 N4 C1 0.000 0.000 0
229 CONST_4 O1 C5 C2 N1 0.000 0.000 0
229 CONST_5 C5 C2 C1 C4 180.000 0.000 0
229 CONST_6 C2 C1 N4 C7 0.000 0.000 0
229 CONST_7 C5 C2 N1 C9 180.000 0.000 0
229 CONST_8 C2 N1 C9 C4 0.000 0.000 0
229 CONST_9 N1 C9 C4 C10 180.000 0.000 0
229 CONST_10 C9 C4 C1 C2 0.000 0.000 0
229 var_1 C9 C4 C10 N2 -89.972 20.000 2
229 var_2 C4 C10 N2 C8 -179.054 20.000 3
229 var_3 C10 N2 C8 C6 58.259 20.000 3
229 var_4 N2 C8 C3 O2 55.497 20.000 3
229 var_5 C8 C3 O2 HO2 146.997 20.000 1
229 var_6 N2 C8 C6 C11 64.510 20.000 3
229 var_7 C8 C6 O3 HO3 170.916 20.000 1
229 var_8 C8 C6 C11 O4 178.634 20.000 3
229 var_9 C6 C11 O4 HO4 -177.237 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
229 chir_01 C6 C11 O3 C8 negativ
229 chir_02 C8 C6 C3 N2 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
229 plan-1 N2 0.020
229 plan-1 C8 0.020
229 plan-1 C10 0.020
229 plan-1 HN2 0.020
229 plan-2 C4 0.020
229 plan-2 C10 0.020
229 plan-2 C1 0.020
229 plan-2 C9 0.020
229 plan-2 N1 0.020
229 plan-2 N4 0.020
229 plan-2 C2 0.020
229 plan-2 C7 0.020
229 plan-2 N3 0.020
229 plan-2 C5 0.020
229 plan-2 H7 0.020
229 plan-2 HN3 0.020
229 plan-2 H9 0.020
229 plan-2 HN1 0.020
229 plan-2 O1 0.020
# ------------------------------------------------------
|
