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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
GLL GLL 'GLYCOLURIL ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLL
#
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
GLL "O1'" O O 0.000 0.000 0.000 0.000
GLL "C1'" C C 0.000 -1.112 -0.354 -0.341
GLL "N1'" N NH1 0.000 -1.422 -0.670 -1.604
GLL "HN1'" H H 0.000 -0.782 -0.649 -2.385
GLL C2 C CH1 0.000 -2.838 -1.054 -1.675
GLL H2 H H 0.000 -2.990 -2.064 -2.082
GLL N1 N NH1 0.000 -3.593 -0.023 -2.400
GLL HN1 H H 0.000 -3.519 0.167 -3.390
GLL "N2'" N NH1 0.000 -2.137 -0.461 0.514
GLL "HN2'" H H 0.000 -2.095 -0.265 1.504
GLL C3 C CH1 0.000 -3.332 -0.910 -0.214
GLL H3 H H 0.000 -3.759 -1.838 0.190
GLL N2 N NH1 0.000 -4.304 0.189 -0.283
GLL HN2 H H 0.000 -4.824 0.559 0.500
GLL C1 C C 0.000 -4.392 0.625 -1.546
GLL O1 O O 0.000 -5.130 1.530 -1.884
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
GLL "O1'" n/a "C1'" START
GLL "C1'" "O1'" "N2'" .
GLL "N1'" "C1'" C2 .
GLL "HN1'" "N1'" . .
GLL C2 "N1'" N1 .
GLL H2 C2 . .
GLL N1 C2 HN1 .
GLL HN1 N1 . .
GLL "N2'" "C1'" C3 .
GLL "HN2'" "N2'" . .
GLL C3 "N2'" N2 .
GLL H3 C3 . .
GLL N2 C3 C1 .
GLL HN2 N2 . .
GLL C1 N2 O1 .
GLL O1 C1 . END
GLL C1 N1 . ADD
GLL C2 C3 . 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
GLL O1 C1 double 1.220 0.020
GLL C1 N1 single 1.330 0.020
GLL C1 N2 single 1.330 0.020
GLL N1 C2 single 1.450 0.020
GLL HN1 N1 single 1.010 0.020
GLL N2 C3 single 1.450 0.020
GLL HN2 N2 single 1.010 0.020
GLL C2 C3 single 1.524 0.020
GLL C2 "N1'" single 1.450 0.020
GLL H2 C2 single 1.099 0.020
GLL C3 "N2'" single 1.450 0.020
GLL H3 C3 single 1.099 0.020
GLL "N1'" "C1'" single 1.330 0.020
GLL "HN1'" "N1'" single 1.010 0.020
GLL "N2'" "C1'" single 1.330 0.020
GLL "HN2'" "N2'" single 1.010 0.020
GLL "C1'" "O1'" double 1.220 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
GLL "O1'" "C1'" "N1'" 123.000 3.000
GLL "O1'" "C1'" "N2'" 123.000 3.000
GLL "N1'" "C1'" "N2'" 120.000 3.000
GLL "C1'" "N1'" "HN1'" 120.000 3.000
GLL "C1'" "N1'" C2 121.500 3.000
GLL "HN1'" "N1'" C2 118.500 3.000
GLL "N1'" C2 H2 108.550 3.000
GLL "N1'" C2 N1 109.470 3.000
GLL "N1'" C2 C3 110.000 3.000
GLL H2 C2 N1 108.550 3.000
GLL H2 C2 C3 108.340 3.000
GLL N1 C2 C3 110.000 3.000
GLL C2 N1 HN1 118.500 3.000
GLL C2 N1 C1 121.500 3.000
GLL HN1 N1 C1 120.000 3.000
GLL "C1'" "N2'" "HN2'" 120.000 3.000
GLL "C1'" "N2'" C3 121.500 3.000
GLL "HN2'" "N2'" C3 118.500 3.000
GLL "N2'" C3 H3 108.550 3.000
GLL "N2'" C3 N2 109.470 3.000
GLL "N2'" C3 C2 110.000 3.000
GLL H3 C3 N2 108.550 3.000
GLL H3 C3 C2 108.340 3.000
GLL N2 C3 C2 110.000 3.000
GLL C3 N2 HN2 118.500 3.000
GLL C3 N2 C1 121.500 3.000
GLL HN2 N2 C1 120.000 3.000
GLL N2 C1 O1 123.000 3.000
GLL N2 C1 N1 120.000 3.000
GLL O1 C1 N1 123.000 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
GLL CONST_1 "O1'" "C1'" "N1'" C2 180.000 0.000 0
GLL var_1 "C1'" "N1'" C2 N1 120.000 20.000 3
GLL var_2 "N1'" C2 C3 "N2'" 0.000 20.000 3
GLL var_3 "N1'" C2 N1 C1 -120.000 20.000 3
GLL CONST_2 "O1'" "C1'" "N2'" C3 180.000 0.000 0
GLL var_4 "C1'" "N2'" C3 N2 -120.000 20.000 3
GLL var_5 "N2'" C3 N2 C1 120.000 20.000 3
GLL CONST_3 C3 N2 C1 O1 180.000 0.000 0
GLL CONST_4 N2 C1 N1 C2 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
GLL chir_01 C2 N1 C3 "N1'" positiv
GLL chir_02 C3 N2 C2 "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
GLL plan-1 C1 0.020
GLL plan-1 O1 0.020
GLL plan-1 N1 0.020
GLL plan-1 N2 0.020
GLL plan-1 HN1 0.020
GLL plan-1 HN2 0.020
GLL plan-2 N1 0.020
GLL plan-2 C1 0.020
GLL plan-2 C2 0.020
GLL plan-2 HN1 0.020
GLL plan-3 N2 0.020
GLL plan-3 C1 0.020
GLL plan-3 C3 0.020
GLL plan-3 HN2 0.020
GLL plan-4 "N1'" 0.020
GLL plan-4 C2 0.020
GLL plan-4 "C1'" 0.020
GLL plan-4 "HN1'" 0.020
GLL plan-5 "N2'" 0.020
GLL plan-5 C3 0.020
GLL plan-5 "C1'" 0.020
GLL plan-5 "HN2'" 0.020
GLL plan-6 "C1'" 0.020
GLL plan-6 "N1'" 0.020
GLL plan-6 "N2'" 0.020
GLL plan-6 "O1'" 0.020
GLL plan-6 "HN1'" 0.020
GLL plan-6 "HN2'" 0.020
# ------------------------------------------------------
|
