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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
3ID 3ID '3H-INDOLE-5,6-DIOL ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3ID
#
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
3ID O2 O OH1 0.000 0.000 0.000 0.000
3ID H2O H H 0.000 0.319 0.911 0.056
3ID C6 C CR6 0.000 -1.331 0.003 -0.284
3ID C5 C CR6 0.000 -2.260 0.015 0.756
3ID O1 O OH1 0.000 -1.832 0.027 2.048
3ID H1O H H 0.000 -1.739 -0.882 2.365
3ID C7 C CR16 0.000 -1.750 -0.011 -1.599
3ID H7 H H 0.000 -1.022 -0.025 -2.401
3ID C8 C CR56 0.000 -3.109 -0.008 -1.894
3ID N1 N NR15 0.000 -3.820 -0.019 -3.076
3ID HN1 H H 0.000 -3.399 -0.032 -4.026
3ID C9 C CR56 0.000 -4.045 0.009 -0.846
3ID C4 C CR16 0.000 -3.612 0.023 0.481
3ID H4 H H 0.000 -4.333 0.039 1.289
3ID C3 C CR15 0.000 -5.366 0.008 -1.483
3ID H3 H H 0.000 -6.324 0.019 -0.979
3ID C2 C CR15 0.000 -5.163 -0.009 -2.810
3ID H2 H H 0.000 -5.945 -0.014 -3.558
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
3ID O2 n/a C6 START
3ID H2O O2 . .
3ID C6 O2 C7 .
3ID C5 C6 O1 .
3ID O1 C5 H1O .
3ID H1O O1 . .
3ID C7 C6 C8 .
3ID H7 C7 . .
3ID C8 C7 C9 .
3ID N1 C8 HN1 .
3ID HN1 N1 . .
3ID C9 C8 C3 .
3ID C4 C9 H4 .
3ID H4 C4 . .
3ID C3 C9 C2 .
3ID H3 C3 . .
3ID C2 C3 H2 .
3ID H2 C2 . END
3ID N1 C2 . ADD
3ID C4 C5 . 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
3ID N1 C2 single 1.350 0.020
3ID N1 C8 single 1.340 0.020
3ID HN1 N1 single 1.040 0.020
3ID C2 C3 double 1.380 0.020
3ID H2 C2 single 1.083 0.020
3ID C3 C9 single 1.440 0.020
3ID H3 C3 single 1.083 0.020
3ID C4 C5 double 1.390 0.020
3ID C4 C9 single 1.390 0.020
3ID H4 C4 single 1.083 0.020
3ID C5 C6 single 1.487 0.020
3ID O1 C5 single 1.362 0.020
3ID C7 C6 double 1.390 0.020
3ID C6 O2 single 1.362 0.020
3ID C8 C7 single 1.390 0.020
3ID H7 C7 single 1.083 0.020
3ID C9 C8 double 1.490 0.020
3ID H1O O1 single 0.967 0.020
3ID H2O O2 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
3ID H2O O2 C6 109.470 3.000
3ID O2 C6 C5 120.000 3.000
3ID O2 C6 C7 120.000 3.000
3ID C5 C6 C7 120.000 3.000
3ID C6 C5 O1 120.000 3.000
3ID C6 C5 C4 120.000 3.000
3ID O1 C5 C4 120.000 3.000
3ID C5 O1 H1O 109.470 3.000
3ID C6 C7 H7 120.000 3.000
3ID C6 C7 C8 120.000 3.000
3ID H7 C7 C8 120.000 3.000
3ID C7 C8 N1 132.000 3.000
3ID C7 C8 C9 120.000 3.000
3ID N1 C8 C9 108.000 3.000
3ID C8 N1 HN1 126.000 3.000
3ID C8 N1 C2 108.000 3.000
3ID HN1 N1 C2 126.000 3.000
3ID C8 C9 C4 120.000 3.000
3ID C8 C9 C3 120.000 3.000
3ID C4 C9 C3 126.000 3.000
3ID C9 C4 H4 120.000 3.000
3ID C9 C4 C5 120.000 3.000
3ID H4 C4 C5 120.000 3.000
3ID C9 C3 H3 108.000 3.000
3ID C9 C3 C2 108.000 3.000
3ID H3 C3 C2 126.000 3.000
3ID C3 C2 H2 126.000 3.000
3ID C3 C2 N1 108.000 3.000
3ID H2 C2 N1 126.000 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
3ID var_1 H2O O2 C6 C7 89.987 20.000 1
3ID CONST_1 O2 C6 C5 O1 0.000 0.000 0
3ID var_2 C6 C5 O1 H1O -90.396 20.000 1
3ID CONST_2 O2 C6 C7 C8 180.000 0.000 0
3ID CONST_3 C6 C7 C8 C9 0.000 0.000 0
3ID CONST_4 C7 C8 N1 C2 180.000 0.000 0
3ID CONST_5 C8 N1 C2 C3 0.000 0.000 0
3ID CONST_6 C7 C8 C9 C3 180.000 0.000 0
3ID CONST_7 C8 C9 C4 C5 0.000 0.000 0
3ID CONST_8 C9 C4 C5 C6 0.000 0.000 0
3ID CONST_9 C8 C9 C3 C2 0.000 0.000 0
3ID CONST_10 C9 C3 C2 N1 0.000 0.000 0
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
3ID plan-1 N1 0.020
3ID plan-1 C2 0.020
3ID plan-1 C8 0.020
3ID plan-1 HN1 0.020
3ID plan-1 C3 0.020
3ID plan-1 H2 0.020
3ID plan-1 C9 0.020
3ID plan-1 H3 0.020
3ID plan-1 C4 0.020
3ID plan-1 C5 0.020
3ID plan-1 H4 0.020
3ID plan-1 C6 0.020
3ID plan-1 C7 0.020
3ID plan-1 O1 0.020
3ID plan-1 O2 0.020
3ID plan-1 H7 0.020
# ------------------------------------------------------
|
