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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
GB6 GB6 '(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2' non-polymer 37 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GB6
#
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
GB6 O2 O O 0.000 0.000 0.000 0.000
GB6 C2 C C 0.000 -0.872 0.791 -0.290
GB6 N1 N NH1 0.000 -2.012 0.967 0.399
GB6 HN1 H H 0.000 -2.255 0.459 1.238
GB6 C3 C CH1 0.000 -0.836 1.722 -1.482
GB6 H3 H H 0.000 -1.077 1.175 -2.405
GB6 O3 O OH1 0.000 0.444 2.346 -1.591
GB6 HO3 H H 0.000 1.121 1.669 -1.723
GB6 C4 C CH1 0.000 -1.928 2.773 -1.175
GB6 H4 H H 0.000 -2.459 3.066 -2.092
GB6 O4 O OH1 0.000 -1.369 3.915 -0.522
GB6 HO4 H H 0.000 -0.791 4.386 -1.137
GB6 C5 C CH1 0.000 -2.859 1.992 -0.223
GB6 H5 H H 0.000 -3.270 2.663 0.544
GB6 C6 C CH2 0.000 -3.993 1.334 -1.012
GB6 H6 H H 0.000 -3.572 0.749 -1.833
GB6 H6A H H 0.000 -4.649 2.107 -1.417
GB6 N7 N NH1 0.000 -4.761 0.453 -0.124
GB6 HN7 H H 0.000 -4.561 0.312 0.856
GB6 C8 C CH1 0.000 -5.861 -0.198 -0.850
GB6 H8 H H 0.000 -6.263 0.494 -1.603
GB6 C9 C CH2 0.000 -5.340 -1.459 -1.541
GB6 H9 H H 0.000 -4.492 -1.199 -2.178
GB6 H9A H H 0.000 -6.134 -1.892 -2.153
GB6 O9 O OH1 0.000 -4.925 -2.407 -0.555
GB6 HO9 H H 0.000 -4.596 -3.203 -0.994
GB6 C10 C CR6 0.000 -6.952 -0.572 0.121
GB6 C15 C CR16 0.000 -8.278 -0.408 -0.234
GB6 H15 H H 0.000 -8.533 -0.011 -1.208
GB6 C11 C CR16 0.000 -6.626 -1.079 1.365
GB6 H11 H H 0.000 -5.587 -1.209 1.642
GB6 C12 C CR16 0.000 -7.627 -1.422 2.255
GB6 H12 H H 0.000 -7.372 -1.818 3.230
GB6 C13 C CR16 0.000 -8.953 -1.258 1.900
GB6 H13 H H 0.000 -9.737 -1.527 2.597
GB6 C14 C CR16 0.000 -9.279 -0.751 0.657
GB6 H14 H H 0.000 -10.318 -0.623 0.379
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
GB6 O2 n/a C2 START
GB6 C2 O2 C3 .
GB6 N1 C2 HN1 .
GB6 HN1 N1 . .
GB6 C3 C2 C4 .
GB6 H3 C3 . .
GB6 O3 C3 HO3 .
GB6 HO3 O3 . .
GB6 C4 C3 C5 .
GB6 H4 C4 . .
GB6 O4 C4 HO4 .
GB6 HO4 O4 . .
GB6 C5 C4 C6 .
GB6 H5 C5 . .
GB6 C6 C5 N7 .
GB6 H6 C6 . .
GB6 H6A C6 . .
GB6 N7 C6 C8 .
GB6 HN7 N7 . .
GB6 C8 N7 C10 .
GB6 H8 C8 . .
GB6 C9 C8 O9 .
GB6 H9 C9 . .
GB6 H9A C9 . .
GB6 O9 C9 HO9 .
GB6 HO9 O9 . .
GB6 C10 C8 C11 .
GB6 C15 C10 H15 .
GB6 H15 C15 . .
GB6 C11 C10 C12 .
GB6 H11 C11 . .
GB6 C12 C11 C13 .
GB6 H12 C12 . .
GB6 C13 C12 C14 .
GB6 H13 C13 . .
GB6 C14 C13 H14 .
GB6 H14 C14 . END
GB6 C15 C14 . ADD
GB6 C5 N1 . 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
GB6 C15 C14 double 1.390 0.020
GB6 C15 C10 single 1.390 0.020
GB6 C14 C13 single 1.390 0.020
GB6 C13 C12 double 1.390 0.020
GB6 C12 C11 single 1.390 0.020
GB6 C11 C10 double 1.390 0.020
GB6 C10 C8 single 1.480 0.020
GB6 C9 C8 single 1.524 0.020
GB6 C8 N7 single 1.450 0.020
GB6 O9 C9 single 1.432 0.020
GB6 N7 C6 single 1.450 0.020
GB6 C6 C5 single 1.524 0.020
GB6 C5 N1 single 1.450 0.020
GB6 C5 C4 single 1.524 0.020
GB6 N1 C2 single 1.330 0.020
GB6 C2 O2 double 1.220 0.020
GB6 C3 C2 single 1.500 0.020
GB6 O3 C3 single 1.432 0.020
GB6 C4 C3 single 1.524 0.020
GB6 O4 C4 single 1.432 0.020
GB6 H15 C15 single 1.083 0.020
GB6 H14 C14 single 1.083 0.020
GB6 H13 C13 single 1.083 0.020
GB6 H12 C12 single 1.083 0.020
GB6 H11 C11 single 1.083 0.020
GB6 H8 C8 single 1.099 0.020
GB6 H9 C9 single 1.092 0.020
GB6 H9A C9 single 1.092 0.020
GB6 HO9 O9 single 0.967 0.020
GB6 HN7 N7 single 1.010 0.020
GB6 H6 C6 single 1.092 0.020
GB6 H6A C6 single 1.092 0.020
GB6 H5 C5 single 1.099 0.020
GB6 HN1 N1 single 1.010 0.020
GB6 H3 C3 single 1.099 0.020
GB6 HO3 O3 single 0.967 0.020
GB6 H4 C4 single 1.099 0.020
GB6 HO4 O4 single 0.967 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
GB6 O2 C2 N1 123.000 3.000
GB6 O2 C2 C3 120.500 3.000
GB6 N1 C2 C3 116.500 3.000
GB6 C2 N1 HN1 120.000 3.000
GB6 C2 N1 C5 121.500 3.000
GB6 HN1 N1 C5 118.500 3.000
GB6 C2 C3 H3 108.810 3.000
GB6 C2 C3 O3 109.470 3.000
GB6 C2 C3 C4 109.470 3.000
GB6 H3 C3 O3 109.470 3.000
GB6 H3 C3 C4 108.340 3.000
GB6 O3 C3 C4 109.470 3.000
GB6 C3 O3 HO3 109.470 3.000
GB6 C3 C4 H4 108.340 3.000
GB6 C3 C4 O4 109.470 3.000
GB6 C3 C4 C5 111.000 3.000
GB6 H4 C4 O4 109.470 3.000
GB6 H4 C4 C5 108.340 3.000
GB6 O4 C4 C5 109.470 3.000
GB6 C4 O4 HO4 109.470 3.000
GB6 C4 C5 H5 108.340 3.000
GB6 C4 C5 C6 111.000 3.000
GB6 C4 C5 N1 110.000 3.000
GB6 H5 C5 C6 108.340 3.000
GB6 H5 C5 N1 108.550 3.000
GB6 C6 C5 N1 110.000 3.000
GB6 C5 C6 H6 109.470 3.000
GB6 C5 C6 H6A 109.470 3.000
GB6 C5 C6 N7 110.000 3.000
GB6 H6 C6 H6A 107.900 3.000
GB6 H6 C6 N7 109.470 3.000
GB6 H6A C6 N7 109.470 3.000
GB6 C6 N7 HN7 118.500 3.000
GB6 C6 N7 C8 120.000 3.000
GB6 HN7 N7 C8 118.500 3.000
GB6 N7 C8 H8 108.550 3.000
GB6 N7 C8 C9 110.000 3.000
GB6 N7 C8 C10 109.470 3.000
GB6 H8 C8 C9 108.340 3.000
GB6 H8 C8 C10 109.470 3.000
GB6 C9 C8 C10 109.470 3.000
GB6 C8 C9 H9 109.470 3.000
GB6 C8 C9 H9A 109.470 3.000
GB6 C8 C9 O9 109.470 3.000
GB6 H9 C9 H9A 107.900 3.000
GB6 H9 C9 O9 109.470 3.000
GB6 H9A C9 O9 109.470 3.000
GB6 C9 O9 HO9 109.470 3.000
GB6 C8 C10 C15 120.000 3.000
GB6 C8 C10 C11 120.000 3.000
GB6 C15 C10 C11 120.000 3.000
GB6 C10 C15 H15 120.000 3.000
GB6 C10 C15 C14 120.000 3.000
GB6 H15 C15 C14 120.000 3.000
GB6 C10 C11 H11 120.000 3.000
GB6 C10 C11 C12 120.000 3.000
GB6 H11 C11 C12 120.000 3.000
GB6 C11 C12 H12 120.000 3.000
GB6 C11 C12 C13 120.000 3.000
GB6 H12 C12 C13 120.000 3.000
GB6 C12 C13 H13 120.000 3.000
GB6 C12 C13 C14 120.000 3.000
GB6 H13 C13 C14 120.000 3.000
GB6 C13 C14 H14 120.000 3.000
GB6 C13 C14 C15 120.000 3.000
GB6 H14 C14 C15 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
GB6 CONST_1 O2 C2 N1 C5 180.000 0.000 0
GB6 var_1 O2 C2 C3 C4 -150.000 20.000 3
GB6 var_2 C2 C3 O3 HO3 61.410 20.000 1
GB6 var_3 C2 C3 C4 C5 -30.000 20.000 3
GB6 var_4 C3 C4 O4 HO4 67.578 20.000 1
GB6 var_5 C3 C4 C5 C6 -90.000 20.000 3
GB6 var_6 C4 C5 N1 C2 -30.000 20.000 3
GB6 var_7 C4 C5 C6 N7 172.497 20.000 3
GB6 var_8 C5 C6 N7 C8 179.998 20.000 3
GB6 var_9 C6 N7 C8 C10 -155.017 20.000 3
GB6 var_10 N7 C8 C9 O9 65.001 20.000 3
GB6 var_11 C8 C9 O9 HO9 179.969 20.000 1
GB6 var_12 N7 C8 C10 C11 -40.050 20.000 1
GB6 CONST_2 C8 C10 C15 C14 180.000 0.000 0
GB6 CONST_3 C10 C15 C14 C13 0.000 0.000 0
GB6 CONST_4 C8 C10 C11 C12 180.000 0.000 0
GB6 CONST_5 C10 C11 C12 C13 0.000 0.000 0
GB6 CONST_6 C11 C12 C13 C14 0.000 0.000 0
GB6 CONST_7 C12 C13 C14 C15 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
GB6 chir_01 C8 C10 C9 N7 positiv
GB6 chir_02 C5 C6 N1 C4 negativ
GB6 chir_03 C3 C2 O3 C4 positiv
GB6 chir_04 C4 C5 C3 O4 positiv
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
GB6 plan-1 C15 0.020
GB6 plan-1 C14 0.020
GB6 plan-1 C10 0.020
GB6 plan-1 H15 0.020
GB6 plan-1 C13 0.020
GB6 plan-1 C12 0.020
GB6 plan-1 C11 0.020
GB6 plan-1 H14 0.020
GB6 plan-1 H13 0.020
GB6 plan-1 H12 0.020
GB6 plan-1 H11 0.020
GB6 plan-1 C8 0.020
GB6 plan-2 N7 0.020
GB6 plan-2 C8 0.020
GB6 plan-2 C6 0.020
GB6 plan-2 HN7 0.020
GB6 plan-3 N1 0.020
GB6 plan-3 C5 0.020
GB6 plan-3 C2 0.020
GB6 plan-3 HN1 0.020
GB6 plan-4 C2 0.020
GB6 plan-4 N1 0.020
GB6 plan-4 O2 0.020
GB6 plan-4 C3 0.020
GB6 plan-4 HN1 0.020
# ------------------------------------------------------
|
